Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APFD_opt_toluene.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APFD_opt_toluene.log Initial command: /opt/g16/l1.exe "/tmp/Gau-75408.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= 75410. 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 7-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=toluene) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=13,74=-44,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=13/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=13,74=-44,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=13/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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 = 0.00628 SCF Done: E(RAPFD) = -1794.25424709 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01464 -24.78035 -24.76768 -19.19688 -14.47626 Alpha occ. eigenvalues -- -14.41239 -14.38229 -14.37379 -14.37314 -10.31874 Alpha occ. eigenvalues -- -10.31459 -10.30247 -10.29313 -10.28929 -10.27137 Alpha occ. eigenvalues -- -10.27084 -10.26659 -10.26367 -10.25899 -10.25757 Alpha occ. eigenvalues -- -10.24987 -10.24665 -10.24305 -10.24133 -10.24018 Alpha occ. eigenvalues -- -10.23668 -10.23665 -10.23630 -10.23083 -10.23032 Alpha occ. eigenvalues -- -10.20492 -8.03106 -5.97749 -5.97388 -5.97117 Alpha occ. eigenvalues -- -1.26426 -1.25664 -1.12299 -1.06155 -1.00358 Alpha occ. eigenvalues -- -0.94123 -0.92851 -0.90205 -0.89867 -0.87784 Alpha occ. eigenvalues -- -0.84836 -0.83142 -0.81882 -0.79284 -0.78573 Alpha occ. eigenvalues -- -0.78444 -0.76599 -0.74846 -0.69237 -0.67506 Alpha occ. eigenvalues -- -0.65840 -0.65753 -0.65608 -0.64368 -0.62481 Alpha occ. eigenvalues -- -0.61806 -0.60651 -0.58440 -0.57451 -0.56443 Alpha occ. eigenvalues -- -0.55875 -0.55470 -0.53697 -0.53408 -0.51532 Alpha occ. eigenvalues -- -0.51199 -0.50137 -0.49390 -0.48939 -0.48325 Alpha occ. eigenvalues -- -0.47965 -0.47183 -0.46554 -0.46184 -0.45651 Alpha occ. eigenvalues -- -0.45130 -0.44896 -0.44746 -0.44425 -0.43743 Alpha occ. eigenvalues -- -0.42782 -0.41777 -0.41363 -0.40578 -0.40339 Alpha occ. eigenvalues -- -0.38964 -0.38630 -0.38288 -0.37673 -0.37588 Alpha occ. eigenvalues -- -0.37336 -0.37244 -0.36913 -0.36296 -0.35952 Alpha occ. eigenvalues -- -0.34238 -0.33915 -0.31655 -0.31115 -0.30465 Alpha occ. eigenvalues -- -0.30203 -0.29456 -0.28794 -0.28416 -0.28173 Alpha occ. eigenvalues -- -0.27552 -0.26171 -0.24056 Alpha virt. eigenvalues -- -0.06606 -0.03322 -0.01977 -0.01691 -0.00920 Alpha virt. eigenvalues -- -0.00477 0.00859 0.03653 0.03682 0.04282 Alpha virt. eigenvalues -- 0.07829 0.08456 0.09890 0.10632 0.10757 Alpha virt. eigenvalues -- 0.12127 0.12560 0.12846 0.13544 0.14286 Alpha virt. eigenvalues -- 0.14536 0.15066 0.15207 0.15476 0.16628 Alpha virt. eigenvalues -- 0.17030 0.17211 0.17432 0.18099 0.18260 Alpha virt. eigenvalues -- 0.18743 0.19535 0.20119 0.20750 0.21059 Alpha virt. eigenvalues -- 0.21573 0.21920 0.22194 0.23455 0.24268 Alpha virt. eigenvalues -- 0.24945 0.25132 0.25810 0.26907 0.27410 Alpha virt. eigenvalues -- 0.28932 0.29938 0.30194 0.30529 0.32094 Alpha virt. eigenvalues -- 0.32913 0.33531 0.34167 0.35280 0.36561 Alpha virt. eigenvalues -- 0.37660 0.37873 0.38674 0.39750 0.40758 Alpha virt. eigenvalues -- 0.43454 0.43600 0.44080 0.45081 0.48089 Alpha virt. eigenvalues -- 0.48648 0.49864 0.50365 0.50883 0.51673 Alpha virt. eigenvalues -- 0.51845 0.52037 0.52487 0.53409 0.54064 Alpha virt. eigenvalues -- 0.54142 0.54497 0.54843 0.55281 0.56246 Alpha virt. eigenvalues -- 0.56541 0.57505 0.57639 0.58228 0.58293 Alpha virt. eigenvalues -- 0.58432 0.59195 0.59423 0.59820 0.60553 Alpha virt. eigenvalues -- 0.61145 0.61252 0.61965 0.62209 0.63221 Alpha virt. eigenvalues -- 0.63850 0.64385 0.65231 0.65646 0.65773 Alpha virt. eigenvalues -- 0.66329 0.66534 0.66810 0.67111 0.67927 Alpha virt. eigenvalues -- 0.68735 0.70063 0.71345 0.71802 0.72699 Alpha virt. eigenvalues -- 0.73187 0.73660 0.74644 0.75080 0.75992 Alpha virt. eigenvalues -- 0.76803 0.77135 0.78250 0.78593 0.78953 Alpha virt. eigenvalues -- 0.79179 0.79612 0.79821 0.80742 0.81288 Alpha virt. eigenvalues -- 0.81956 0.82516 0.82597 0.83073 0.83445 Alpha virt. eigenvalues -- 0.84002 0.84571 0.85072 0.85763 0.86271 Alpha virt. eigenvalues -- 0.86868 0.87526 0.88215 0.88462 0.88496 Alpha virt. eigenvalues -- 0.88765 0.89474 0.90393 0.90475 0.91174 Alpha virt. eigenvalues -- 0.92112 0.93491 0.93766 0.94881 0.95518 Alpha virt. eigenvalues -- 0.95690 0.96799 0.98155 0.98285 0.98897 Alpha virt. eigenvalues -- 0.99887 1.00037 1.00739 1.01907 1.02336 Alpha virt. eigenvalues -- 1.04056 1.04520 1.05352 1.07349 1.08929 Alpha virt. eigenvalues -- 1.09911 1.11697 1.12597 1.13083 1.14024 Alpha virt. eigenvalues -- 1.15331 1.15769 1.16750 1.16988 1.17954 Alpha virt. eigenvalues -- 1.19074 1.19629 1.21104 1.21773 1.22127 Alpha virt. eigenvalues -- 1.23073 1.23245 1.24077 1.25321 1.26784 Alpha virt. eigenvalues -- 1.27859 1.28634 1.29366 1.31073 1.31422 Alpha virt. eigenvalues -- 1.31924 1.32494 1.34355 1.35109 1.35879 Alpha virt. eigenvalues -- 1.36684 1.36913 1.37163 1.37794 1.38086 Alpha virt. eigenvalues -- 1.38465 1.38921 1.39597 1.39886 1.41452 Alpha virt. eigenvalues -- 1.42886 1.43119 1.43519 1.44462 1.45451 Alpha virt. eigenvalues -- 1.45973 1.47532 1.48551 1.49197 1.50148 Alpha virt. eigenvalues -- 1.51618 1.52038 1.52595 1.53479 1.54785 Alpha virt. eigenvalues -- 1.57404 1.59267 1.60790 1.62515 1.62808 Alpha virt. eigenvalues -- 1.64455 1.65673 1.67425 1.68659 1.70323 Alpha virt. eigenvalues -- 1.71992 1.72954 1.74691 1.75100 1.75288 Alpha virt. eigenvalues -- 1.76321 1.76868 1.77465 1.78605 1.79472 Alpha virt. eigenvalues -- 1.80188 1.80533 1.80799 1.81358 1.81869 Alpha virt. eigenvalues -- 1.82233 1.82925 1.84771 1.85496 1.86006 Alpha virt. eigenvalues -- 1.87288 1.88320 1.89012 1.89872 1.91237 Alpha virt. eigenvalues -- 1.91468 1.92375 1.92779 1.93131 1.93339 Alpha virt. eigenvalues -- 1.93782 1.93942 1.95211 1.95750 1.96587 Alpha virt. eigenvalues -- 1.96807 1.97837 1.97967 1.98634 2.00040 Alpha virt. eigenvalues -- 2.00715 2.01266 2.02678 2.03900 2.04979 Alpha virt. eigenvalues -- 2.05318 2.06108 2.06533 2.06748 2.08185 Alpha virt. eigenvalues -- 2.08938 2.09624 2.10503 2.10935 2.11747 Alpha virt. eigenvalues -- 2.12227 2.12763 2.14810 2.15213 2.15949 Alpha virt. eigenvalues -- 2.18016 2.18747 2.20700 2.21834 2.22574 Alpha virt. eigenvalues -- 2.23826 2.24444 2.24664 2.25546 2.26062 Alpha virt. eigenvalues -- 2.27050 2.27512 2.28048 2.28771 2.29376 Alpha virt. eigenvalues -- 2.29771 2.30927 2.31268 2.32776 2.32875 Alpha virt. eigenvalues -- 2.35109 2.35285 2.35482 2.37050 2.37656 Alpha virt. eigenvalues -- 2.39073 2.39628 2.40008 2.40856 2.41399 Alpha virt. eigenvalues -- 2.42146 2.44011 2.45161 2.45803 2.46656 Alpha virt. eigenvalues -- 2.47646 2.48849 2.49011 2.50112 2.50303 Alpha virt. eigenvalues -- 2.50901 2.52288 2.53841 2.54028 2.55373 Alpha virt. eigenvalues -- 2.56534 2.57110 2.57881 2.58276 2.58373 Alpha virt. eigenvalues -- 2.58647 2.59400 2.60000 2.61101 2.61417 Alpha virt. eigenvalues -- 2.61931 2.64160 2.64677 2.65774 2.66058 Alpha virt. eigenvalues -- 2.66926 2.68683 2.69318 2.69626 2.69958 Alpha virt. eigenvalues -- 2.71924 2.73050 2.74960 2.75625 2.76051 Alpha virt. eigenvalues -- 2.77424 2.78648 2.79485 2.80321 2.82630 Alpha virt. eigenvalues -- 2.83223 2.83970 2.84508 2.86965 2.88859 Alpha virt. eigenvalues -- 2.89692 2.91451 2.91595 2.94005 2.94951 Alpha virt. eigenvalues -- 2.97724 2.98246 3.02210 3.04903 3.05194 Alpha virt. eigenvalues -- 3.05715 3.06852 3.08870 3.10873 3.13003 Alpha virt. eigenvalues -- 3.14037 3.18496 3.19495 3.19887 3.20154 Alpha virt. eigenvalues -- 3.24423 3.25778 3.27220 3.30772 3.32147 Alpha virt. eigenvalues -- 3.35821 3.36496 3.39285 3.40632 3.46386 Alpha virt. eigenvalues -- 3.47079 3.47768 3.48352 3.50715 3.52516 Alpha virt. eigenvalues -- 3.54444 3.56505 3.57734 3.78540 3.82137 Alpha virt. eigenvalues -- 3.84396 3.97218 4.04084 4.06923 4.09286 Alpha virt. eigenvalues -- 4.10086 4.10912 4.14888 4.16357 4.16506 Alpha virt. eigenvalues -- 4.19018 4.19907 4.24636 4.29127 4.32989 Alpha virt. eigenvalues -- 4.37387 4.38340 4.42753 4.43458 4.44942 Alpha virt. eigenvalues -- 4.45385 4.49719 4.53637 4.61741 4.64880 Alpha virt. eigenvalues -- 4.65307 4.77323 4.87690 4.91854 5.33081 Alpha virt. eigenvalues -- 5.72789 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.361777 -0.000066 -0.000000 0.000004 0.000047 -0.081776 2 F -0.000066 9.111869 -0.000001 0.000014 -0.001173 -0.000000 3 F -0.000000 -0.000001 9.077866 0.000000 -0.000000 -0.000000 4 O 0.000004 0.000014 0.000000 8.217276 -0.005585 0.003601 5 N 0.000047 -0.001173 -0.000000 -0.005585 6.773876 0.000011 6 N -0.081776 -0.000000 -0.000000 0.003601 0.000011 6.885163 7 N -0.000003 -0.000006 -0.000000 -0.017033 0.258247 0.000003 8 N 0.000000 0.000017 -0.000000 -0.000015 -0.075607 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002915 -0.000053 0.000000 0.225706 -0.041316 -0.004008 11 C -0.065542 -0.005548 -0.000000 -0.063557 0.003921 -0.065652 12 C 0.002928 -0.001907 -0.000000 -0.044213 0.234094 -0.003885 13 C -0.000247 -0.057680 0.000015 -0.055173 -0.012622 0.000050 14 C 0.003579 0.000089 -0.000000 -0.003456 -0.000091 -0.006676 15 C 0.288919 -0.000041 0.000000 -0.004249 0.000411 0.441858 16 C -0.000063 0.266814 0.003346 0.003197 -0.000730 -0.000002 17 C 0.000004 0.003040 0.003223 -0.007734 0.000823 0.000003 18 C -0.090842 -0.000000 -0.000000 0.000330 -0.000006 0.428733 19 C -0.000001 -0.037599 -0.037211 -0.000051 -0.000052 0.000000 20 C -0.000000 -0.000033 -0.041031 0.000949 0.000006 0.000000 21 C -0.000003 0.000410 0.000000 -0.000224 0.375205 -0.000000 22 C 0.317199 0.000000 0.000000 -0.000013 -0.000001 -0.108446 23 C -0.000000 0.002539 0.289285 -0.000016 0.000026 0.000000 24 C 0.002984 -0.000000 -0.000000 0.000029 -0.000000 -0.069574 25 C 0.000000 -0.000001 0.000000 0.000224 -0.110294 -0.000000 26 C 0.000245 0.000000 0.000000 0.000000 0.000000 0.004728 27 C 0.000139 -0.000000 0.000000 -0.000151 0.000000 -0.008091 28 C 0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000116 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 -0.000013 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000844 0.012259 0.000000 0.003153 -0.000000 0.003816 33 H -0.002087 0.000184 0.000000 -0.000431 -0.035755 0.002068 34 H 0.001850 0.011230 0.000000 0.003540 -0.033445 0.000195 35 H 0.000242 -0.000002 -0.000000 0.007446 -0.000002 0.007607 36 H -0.000172 0.000005 0.000000 -0.000412 -0.000001 0.000270 37 H 0.000904 -0.000000 0.000000 0.000211 0.000001 -0.000261 38 H 0.000013 0.000002 0.000000 0.287055 -0.008470 0.000016 39 H 0.000000 -0.000019 -0.000021 0.020802 0.000045 -0.000000 40 H 0.000000 -0.000518 -0.001566 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.000935 0.000004 -0.000001 -0.000000 42 H -0.000001 0.001750 -0.000000 0.000001 -0.043850 0.000000 43 H -0.029784 0.000000 -0.000000 -0.000000 0.000000 0.003979 44 H 0.000000 -0.000000 0.000000 0.000005 0.005128 -0.000000 45 H -0.000050 0.000000 0.000000 0.000000 0.000000 0.000007 46 H 0.000119 -0.000000 -0.000000 0.000663 -0.000000 0.016237 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 -0.000002 7 8 9 10 11 12 1 S -0.000003 0.000000 -0.000000 -0.002915 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-0.000000 3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000005 0.000000 0.000663 -0.000000 -0.000000 5 N 0.000000 0.005128 0.000000 -0.000000 0.000000 0.000000 6 N 0.003979 -0.000000 0.000007 0.016237 0.000001 -0.000002 7 N 0.000000 -0.048736 0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.040879 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000561 0.000529 10 C 0.000001 0.000006 -0.000000 0.000002 0.000000 -0.000000 11 C -0.000033 0.000000 0.000000 -0.000070 0.000000 0.000000 12 C 0.000000 -0.000140 0.000000 -0.000002 -0.000000 0.000000 13 C -0.000000 0.000008 0.000000 0.000001 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 -0.000000 -0.000000 -0.000000 15 C 0.002489 -0.000000 -0.000001 -0.000438 -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 -0.005755 0.000000 -0.010350 -0.011161 -0.000163 -0.000159 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 0.006211 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.363008 -0.000000 0.004641 0.000667 0.000003 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C -0.005432 0.000000 -0.035111 -0.038579 0.002650 0.002838 25 C 0.000000 0.404606 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002467 -0.000000 0.372508 0.004611 -0.029029 0.000491 27 C -0.000179 0.000000 0.004743 0.374665 0.000523 -0.028964 28 C 0.000061 -0.000000 -0.033245 0.000414 0.378711 0.004010 29 C 0.000002 -0.000000 0.000482 -0.033935 0.003957 0.379697 30 C 0.000000 0.000000 0.003431 0.003468 -0.038722 -0.039977 31 C 0.000000 0.000000 -0.000202 -0.000175 -0.005366 -0.005591 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000008 -0.000004 -0.000000 0.000042 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 0.000173 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 0.000004 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 -0.000106 -0.000000 -0.000000 0.000000 0.000000 43 H 0.476576 -0.000000 0.002193 -0.000010 -0.000001 0.000000 44 H -0.000000 0.505973 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002193 -0.000000 0.548556 -0.000134 -0.004290 0.000015 46 H -0.000010 -0.000000 -0.000134 0.516200 0.000014 -0.004079 47 H -0.000001 0.000000 -0.004290 0.000014 0.526052 -0.000136 48 H 0.000000 0.000000 0.000015 -0.004079 -0.000136 0.525504 Mulliken charges: 1 1 S 0.293421 2 F -0.305574 3 F -0.292970 4 O -0.571898 5 N -0.282840 6 N -0.450668 7 N -0.323076 8 N -0.493541 9 N -0.515590 10 C 0.219947 11 C -0.149700 12 C -0.120657 13 C -0.010630 14 C -0.380713 15 C 0.034691 16 C 0.338463 17 C -0.146396 18 C 0.258229 19 C -0.240253 20 C -0.188353 21 C 0.272449 22 C -0.392157 23 C 0.365665 24 C 0.054068 25 C 0.210606 26 C -0.153509 27 C -0.142931 28 C -0.116865 29 C -0.111599 30 C 0.047010 31 C 0.272509 32 H 0.156469 33 H 0.196667 34 H 0.175626 35 H 0.171265 36 H 0.142383 37 H 0.142027 38 H 0.348974 39 H 0.162005 40 H 0.173020 41 H 0.160826 42 H 0.186065 43 H 0.190428 44 H 0.167938 45 H 0.146806 46 H 0.171305 47 H 0.165234 48 H 0.165823 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.293421 2 F -0.305574 3 F -0.292970 4 O -0.222925 5 N -0.282840 6 N -0.450668 7 N -0.323076 8 N -0.493541 9 N -0.515590 10 C 0.219947 11 C 0.006769 12 C 0.251635 13 C -0.010630 14 C 0.074963 15 C 0.034691 16 C 0.338463 17 C 0.015609 18 C 0.258229 19 C -0.067233 20 C -0.027527 21 C 0.458514 22 C -0.201729 23 C 0.365665 24 C 0.054068 25 C 0.378544 26 C -0.006703 27 C 0.028373 28 C 0.048369 29 C 0.054224 30 C 0.047010 31 C 0.272509 Electronic spatial extent (au): = 17102.5390 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7366 Y= -2.9283 Z= 4.4980 Tot= 7.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -244.8019 YY= -189.1108 ZZ= -166.8770 XY= -4.6969 XZ= 24.3955 YZ= -5.2214 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.5387 YY= 11.1524 ZZ= 33.3863 XY= -4.6969 XZ= 24.3955 YZ= -5.2214 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -545.3229 YYY= 17.8255 ZZZ= -43.9920 XYY= 5.8429 XXY= -140.4374 XXZ= 206.8967 XZZ= -30.7932 YZZ= 15.4669 YYZ= -35.0720 XYZ= 21.9824 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24498.6895 YYYY= -2747.9089 ZZZZ= -1971.9393 XXXY= -604.9818 XXXZ= 1548.2002 YYYX= 359.1443 YYYZ= 102.2465 ZZZX= 52.7353 ZZZY= 179.7514 XXYY= -3794.0319 XXZZ= -3353.5207 YYZZ= -786.5964 XXYZ= 109.4250 YYXZ= 54.4387 ZZXY= -25.8670 N-N= 3.115584550368D+03 E-N=-1.043133854131D+04 KE= 1.781318341072D+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 0.000585557 0.000284661 -0.000693640 2 9 -0.000175704 0.000011106 -0.000863810 3 9 -0.001279684 -0.000108464 -0.000340734 4 8 0.000699134 0.000688841 -0.000831818 5 7 -0.001137416 0.000433981 0.000419361 6 7 0.000412094 0.000168569 -0.000946484 7 7 -0.000542831 0.000709112 0.000212115 8 7 -0.000193771 0.000586809 -0.000584296 9 7 0.000575205 0.000200448 -0.000273951 10 6 -0.000683131 -0.000403817 0.001049449 11 6 -0.000290424 -0.000013939 0.000293512 12 6 0.000146087 -0.000631471 0.000462500 13 6 0.000164996 0.000061405 -0.000252440 14 6 -0.000078494 -0.000001416 0.000222403 15 6 -0.000981912 -0.000369653 0.001122409 16 6 0.000198085 -0.000181747 0.001045636 17 6 0.000359124 0.000003319 0.000111801 18 6 0.000096843 -0.000054913 0.000415263 19 6 -0.000455830 -0.000024896 0.000008713 20 6 -0.000567018 0.000071079 -0.000497770 21 6 0.001026361 -0.002322004 0.001564974 22 6 0.000052384 -0.000089532 0.000078274 23 6 0.001902318 0.000110567 0.000587436 24 6 -0.000321469 0.000011586 0.000092709 25 6 0.000727570 0.000849729 -0.001721521 26 6 0.000266650 -0.000300714 0.000684071 27 6 0.000157732 0.000030795 -0.000096873 28 6 0.000764369 -0.000038868 0.000402323 29 6 -0.000084386 0.000410855 -0.001203145 30 6 -0.000233042 -0.000085123 0.000130469 31 6 -0.001063504 -0.000335026 0.000412003 32 1 0.000228794 -0.000000219 -0.000249255 33 1 -0.000191752 0.000195859 0.000206672 34 1 0.000123188 0.000190344 -0.000144230 35 1 -0.000088747 -0.000274289 -0.000220039 36 1 0.000072613 -0.000028197 -0.000026753 37 1 -0.000071424 0.000048265 0.000007957 38 1 -0.000327769 -0.000095631 -0.000283349 39 1 -0.000346006 0.000094766 -0.000222190 40 1 0.000039466 -0.000017105 0.000144169 41 1 0.000177515 0.000027357 -0.000135579 42 1 0.000174291 -0.000019849 0.000053777 43 1 -0.000001479 -0.000084157 0.000180209 44 1 0.000050342 0.000042603 -0.000162062 45 1 0.000133872 0.000169187 -0.000156784 46 1 0.000441479 0.000233008 -0.000256487 47 1 -0.000202108 -0.000121217 0.000260275 48 1 -0.000258169 -0.000032004 -0.000005266 ------------------------------------------------------------------- Cartesian Forces: Max 0.002322004 RMS 0.000530392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002001065 RMS 0.000341322 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=-1.80619426D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04427780 RMS(Int)= 0.00044931 Iteration 2 RMS(Cart)= 0.00085200 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31126 -0.00045 0.00000 -0.00146 -0.00146 3.30979 R2 3.24101 -0.00046 0.00000 -0.00156 -0.00156 3.23945 R3 2.56331 -0.00087 0.00000 -0.00163 -0.00163 2.56169 R4 2.53085 0.00133 0.00000 0.00231 0.00231 2.53316 R5 2.65583 0.00127 0.00000 0.00284 0.00284 2.65867 R6 1.84507 -0.00001 0.00000 -0.00003 -0.00003 1.84504 R7 2.55118 0.00096 0.00000 0.00154 0.00154 2.55272 R8 2.72685 0.00022 0.00000 0.00057 0.00057 2.72742 R9 2.53853 -0.00122 0.00000 -0.00225 -0.00226 2.53628 R10 2.44670 0.00126 0.00000 0.00194 0.00194 2.44864 R11 2.59736 0.00085 0.00000 0.00181 0.00181 2.59917 R12 2.50224 -0.00047 0.00000 -0.00080 -0.00080 2.50144 R13 2.49533 0.00200 0.00000 0.00336 0.00336 2.49869 R14 2.55548 0.00088 0.00000 0.00180 0.00180 2.55728 R15 2.19739 0.00067 0.00000 0.00053 0.00053 2.19792 R16 2.94261 0.00032 0.00000 0.00120 0.00120 2.94381 R17 2.92779 0.00026 0.00000 0.00095 0.00095 2.92875 R18 2.89442 0.00007 0.00000 0.00024 0.00024 2.89466 R19 2.89041 0.00016 0.00000 0.00055 0.00055 2.89096 R20 2.83781 0.00037 0.00000 0.00115 0.00115 2.83897 R21 2.07090 -0.00031 0.00000 -0.00091 -0.00091 2.06998 R22 2.06515 -0.00012 0.00000 -0.00035 -0.00035 2.06480 R23 2.05822 -0.00024 0.00000 -0.00068 -0.00068 2.05754 R24 2.63488 0.00022 0.00000 0.00047 0.00047 2.63535 R25 2.63731 0.00038 0.00000 0.00084 0.00084 2.63815 R26 2.06135 -0.00001 0.00000 -0.00003 -0.00003 2.06132 R27 2.06607 -0.00005 0.00000 -0.00015 -0.00015 2.06592 R28 2.06586 -0.00006 0.00000 -0.00019 -0.00019 2.06567 R29 2.61794 0.00008 0.00000 0.00016 0.00016 2.61809 R30 2.62914 0.00015 0.00000 0.00032 0.00032 2.62947 R31 2.04954 -0.00006 0.00000 -0.00016 -0.00016 2.04938 R32 2.59475 -0.00005 0.00000 -0.00016 -0.00016 2.59460 R33 2.77344 0.00020 0.00000 0.00055 0.00055 2.77399 R34 2.62500 0.00005 0.00000 0.00008 0.00008 2.62508 R35 2.04794 0.00008 0.00000 0.00023 0.00023 2.04817 R36 2.62319 0.00010 0.00000 0.00020 0.00020 2.62339 R37 2.04950 0.00007 0.00000 0.00021 0.00021 2.04971 R38 2.04260 -0.00002 0.00000 -0.00004 -0.00004 2.04256 R39 2.04270 0.00014 0.00000 0.00038 0.00038 2.04308 R40 2.64961 0.00061 0.00000 0.00135 0.00135 2.65096 R41 2.65058 0.00078 0.00000 0.00172 0.00172 2.65230 R42 2.04269 0.00014 0.00000 0.00040 0.00040 2.04309 R43 2.61879 -0.00011 0.00000 -0.00021 -0.00021 2.61858 R44 2.05218 -0.00021 0.00000 -0.00059 -0.00059 2.05159 R45 2.61991 -0.00021 0.00000 -0.00045 -0.00045 2.61946 R46 2.05076 -0.00024 0.00000 -0.00067 -0.00067 2.05009 R47 2.65004 0.00057 0.00000 0.00127 0.00127 2.65132 R48 2.05113 -0.00003 0.00000 -0.00009 -0.00009 2.05105 R49 2.64876 0.00038 0.00000 0.00084 0.00084 2.64960 R50 2.05131 -0.00001 0.00000 -0.00003 -0.00003 2.05128 R51 2.70200 -0.00052 0.00000 -0.00126 -0.00126 2.70074 A1 1.55854 0.00061 0.00000 0.00187 0.00187 1.56041 A2 1.86284 0.00006 0.00000 0.00036 0.00036 1.86321 A3 2.08935 0.00003 0.00000 0.00049 0.00049 2.08983 A4 1.91052 0.00036 0.00000 0.00117 0.00117 1.91169 A5 2.27037 -0.00038 0.00000 -0.00118 -0.00118 2.26919 A6 1.95850 -0.00034 0.00000 -0.00065 -0.00065 1.95785 A7 1.78835 0.00086 0.00000 0.00293 0.00293 1.79128 A8 1.78799 0.00073 0.00000 0.00410 0.00410 1.79209 A9 1.87845 0.00031 0.00000 0.00304 0.00304 1.88149 A10 1.89977 0.00004 0.00000 0.00093 0.00093 1.90070 A11 1.93772 -0.00026 0.00000 -0.00238 -0.00238 1.93534 A12 1.92295 -0.00021 0.00000 -0.00072 -0.00072 1.92223 A13 1.90533 -0.00005 0.00000 -0.00088 -0.00088 1.90444 A14 1.91929 0.00017 0.00000 0.00006 0.00006 1.91934 A15 1.93723 0.00016 0.00000 0.00231 0.00230 1.93953 A16 1.94249 0.00011 0.00000 0.00283 0.00282 1.94531 A17 1.85767 -0.00007 0.00000 -0.00149 -0.00148 1.85618 A18 1.92405 -0.00000 0.00000 0.00161 0.00160 1.92565 A19 1.91431 -0.00020 0.00000 -0.00418 -0.00417 1.91013 A20 1.88616 -0.00002 0.00000 -0.00144 -0.00144 1.88472 A21 1.91935 -0.00015 0.00000 -0.00062 -0.00062 1.91873 A22 1.90372 -0.00018 0.00000 -0.00216 -0.00216 1.90156 A23 1.88482 0.00006 0.00000 0.00001 0.00001 1.88484 A24 1.89269 0.00031 0.00000 0.00265 0.00265 1.89534 A25 1.95476 0.00006 0.00000 0.00086 0.00086 1.95562 A26 1.90801 -0.00011 0.00000 -0.00086 -0.00086 1.90715 A27 2.14643 -0.00029 0.00000 -0.00120 -0.00120 2.14524 A28 2.10262 0.00027 0.00000 0.00102 0.00102 2.10364 A29 2.03412 0.00002 0.00000 0.00017 0.00017 2.03430 A30 1.91479 0.00054 0.00000 0.00385 0.00384 1.91863 A31 1.92909 -0.00000 0.00000 -0.00026 -0.00026 1.92883 A32 1.92470 -0.00013 0.00000 -0.00104 -0.00104 1.92366 A33 1.90091 -0.00024 0.00000 -0.00107 -0.00107 1.89983 A34 1.89792 -0.00016 0.00000 -0.00049 -0.00049 1.89743 A35 1.89592 -0.00003 0.00000 -0.00105 -0.00105 1.89487 A36 1.98406 -0.00033 0.00000 -0.00097 -0.00097 1.98308 A37 2.12271 -0.00008 0.00000 -0.00045 -0.00045 2.12226 A38 2.17619 0.00041 0.00000 0.00154 0.00153 2.17772 A39 2.08204 -0.00007 0.00000 -0.00028 -0.00028 2.08176 A40 2.04519 0.00007 0.00000 0.00027 0.00027 2.04546 A41 2.15592 0.00000 0.00000 0.00003 0.00003 2.15595 A42 2.13173 0.00001 0.00000 0.00014 0.00013 2.13186 A43 2.05084 0.00041 0.00000 0.00253 0.00253 2.05336 A44 2.10059 -0.00042 0.00000 -0.00265 -0.00265 2.09795 A45 2.00078 0.00012 0.00000 0.00055 0.00054 2.00132 A46 2.07047 0.00068 0.00000 0.00270 0.00270 2.07316 A47 2.21180 -0.00079 0.00000 -0.00319 -0.00319 2.20860 A48 2.05019 -0.00018 0.00000 -0.00082 -0.00082 2.04936 A49 2.11262 -0.00004 0.00000 -0.00040 -0.00040 2.11222 A50 2.12038 0.00022 0.00000 0.00122 0.00122 2.12160 A51 2.06878 -0.00026 0.00000 -0.00111 -0.00111 2.06767 A52 2.12448 -0.00009 0.00000 -0.00080 -0.00080 2.12368 A53 2.08992 0.00034 0.00000 0.00190 0.00190 2.09183 A54 1.92990 -0.00079 0.00000 -0.00331 -0.00331 1.92659 A55 2.13975 0.00025 0.00000 0.00074 0.00075 2.14050 A56 2.21353 0.00054 0.00000 0.00256 0.00256 2.21609 A57 1.92289 -0.00007 0.00000 -0.00078 -0.00078 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0.00007 0.00000 -0.01416 -0.01416 -2.97385 D47 1.21646 -0.00003 0.00000 -0.01539 -0.01539 1.20107 D48 -3.03477 -0.00007 0.00000 -0.03754 -0.03754 -3.07231 D49 0.10266 -0.00008 0.00000 -0.03784 -0.03784 0.06482 D50 1.18033 -0.00026 0.00000 -0.03929 -0.03929 1.14104 D51 -1.96542 -0.00027 0.00000 -0.03960 -0.03960 -2.00502 D52 -0.93125 -0.00008 0.00000 -0.03788 -0.03788 -0.96913 D53 2.20618 -0.00008 0.00000 -0.03819 -0.03819 2.16800 D54 1.11611 0.00012 0.00000 0.00483 0.00483 1.12095 D55 -0.98037 0.00007 0.00000 0.00386 0.00386 -0.97651 D56 -3.07704 0.00019 0.00000 0.00600 0.00600 -3.07104 D57 -1.04439 -0.00013 0.00000 -0.00155 -0.00155 -1.04594 D58 -3.14088 -0.00019 0.00000 -0.00252 -0.00252 3.13978 D59 1.04564 -0.00007 0.00000 -0.00038 -0.00038 1.04526 D60 -3.11923 0.00002 0.00000 0.00181 0.00181 -3.11742 D61 1.06746 -0.00004 0.00000 0.00084 0.00084 1.06831 D62 -1.02920 0.00009 0.00000 0.00298 0.00298 -1.02622 D63 1.88995 -0.00006 0.00000 0.00138 0.00138 1.89133 D64 -1.22756 -0.00014 0.00000 -0.00502 -0.00502 -1.23258 D65 -2.23578 0.00023 0.00000 0.00748 0.00748 -2.22830 D66 0.92990 0.00015 0.00000 0.00108 0.00108 0.93098 D67 -0.14384 -0.00003 0.00000 0.00246 0.00246 -0.14137 D68 3.02185 -0.00011 0.00000 -0.00394 -0.00394 3.01791 D69 -0.00090 -0.00007 0.00000 -0.00338 -0.00338 -0.00427 D70 3.13232 -0.00001 0.00000 -0.00077 -0.00077 3.13155 D71 -3.13848 -0.00007 0.00000 -0.00308 -0.00308 -3.14157 D72 -0.00526 -0.00001 0.00000 -0.00048 -0.00048 -0.00574 D73 -3.13499 0.00002 0.00000 0.00091 0.00091 -3.13408 D74 0.01421 -0.00004 0.00000 -0.00184 -0.00185 0.01237 D75 0.00271 0.00001 0.00000 0.00062 0.00062 0.00332 D76 -3.13128 -0.00005 0.00000 -0.00213 -0.00214 -3.13342 D77 3.13678 0.00007 0.00000 0.00290 0.00290 3.13968 D78 -0.00200 0.00005 0.00000 0.00218 0.00218 0.00019 D79 0.00340 0.00001 0.00000 0.00035 0.00035 0.00374 D80 -3.13538 -0.00001 0.00000 -0.00037 -0.00037 -3.13574 D81 0.00150 -0.00001 0.00000 -0.00063 -0.00063 0.00087 D82 3.14157 -0.00001 0.00000 -0.00049 -0.00049 3.14108 D83 3.13527 0.00005 0.00000 0.00222 0.00222 3.13749 D84 -0.00784 0.00005 0.00000 0.00236 0.00235 -0.00549 D85 0.00451 -0.00005 0.00000 -0.00317 -0.00317 0.00134 D86 -3.12335 -0.00005 0.00000 -0.00272 -0.00271 -3.12607 D87 3.12730 0.00000 0.00000 0.00016 0.00015 3.12745 D88 -0.00056 0.00001 0.00000 0.00061 0.00061 0.00005 D89 -2.95467 0.00002 0.00000 0.00098 0.00098 -2.95370 D90 0.19048 0.00002 0.00000 0.00104 0.00104 0.19153 D91 0.20639 -0.00004 0.00000 -0.00245 -0.00245 0.20394 D92 -2.93164 -0.00003 0.00000 -0.00238 -0.00238 -2.93402 D93 3.14147 0.00001 0.00000 0.00056 0.00056 -3.14116 D94 0.00119 -0.00001 0.00000 -0.00034 -0.00034 0.00085 D95 -0.00296 0.00003 0.00000 0.00127 0.00127 -0.00168 D96 3.13995 0.00001 0.00000 0.00037 0.00037 3.14033 D97 3.13938 -0.00001 0.00000 -0.00043 -0.00043 3.13896 D98 -0.00354 0.00001 0.00000 0.00048 0.00048 -0.00306 D99 -0.00072 -0.00001 0.00000 -0.00056 -0.00056 -0.00128 D100 3.13954 0.00001 0.00000 0.00035 0.00035 3.13989 D101 -3.12825 -0.00001 0.00000 -0.00054 -0.00054 -3.12879 D102 0.02918 -0.00004 0.00000 -0.00206 -0.00206 0.02713 D103 0.00978 -0.00001 0.00000 -0.00060 -0.00060 0.00918 D104 -3.11597 -0.00004 0.00000 -0.00212 -0.00212 -3.11809 D105 3.12959 0.00002 0.00000 0.00083 0.00083 3.13043 D106 -0.00941 0.00003 0.00000 0.00155 0.00155 -0.00786 D107 -0.00854 0.00002 0.00000 0.00090 0.00090 -0.00764 D108 3.13564 0.00004 0.00000 0.00162 0.00163 3.13727 D109 -0.00425 -0.00000 0.00000 -0.00012 -0.00012 -0.00437 D110 -3.13874 -0.00001 0.00000 -0.00062 -0.00062 -3.13936 D111 3.12168 0.00003 0.00000 0.00140 0.00140 3.12307 D112 -0.01281 0.00002 0.00000 0.00090 0.00090 -0.01191 D113 0.00180 -0.00001 0.00000 -0.00048 -0.00048 0.00131 D114 -3.13812 0.00000 0.00000 0.00020 0.00019 -3.13793 D115 3.14074 -0.00003 0.00000 -0.00121 -0.00121 3.13953 D116 0.00082 -0.00001 0.00000 -0.00053 -0.00053 0.00029 D117 -0.00264 0.00001 0.00000 0.00055 0.00055 -0.00209 D118 -3.14086 -0.00000 0.00000 -0.00020 -0.00020 -3.14106 D119 3.13192 0.00002 0.00000 0.00102 0.00102 3.13294 D120 -0.00630 0.00001 0.00000 0.00027 0.00027 -0.00603 D121 0.00386 -0.00000 0.00000 -0.00025 -0.00024 0.00361 D122 -3.14111 0.00001 0.00000 0.00050 0.00050 -3.14061 D123 -3.13939 -0.00002 0.00000 -0.00092 -0.00092 -3.14031 D124 -0.00117 -0.00000 0.00000 -0.00017 -0.00018 -0.00135 Item Value Threshold Converged? Maximum Force 0.002001 0.000002 NO RMS Force 0.000341 0.000001 NO Maximum Displacement 0.226943 0.000006 NO RMS Displacement 0.044271 0.000004 NO Predicted change in Energy=-9.239592D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758469 -1.659340 2.638417 2 9 0 -3.562905 -1.035352 1.753137 3 9 0 -6.946336 -0.917576 -1.487078 4 8 0 -0.766920 0.258994 -1.200896 5 7 0 -2.109862 1.992721 0.756422 6 7 0 1.545211 -1.079079 0.269922 7 7 0 -1.802826 2.700930 -0.352153 8 7 0 -3.682746 3.505016 0.598227 9 7 0 8.576973 0.980923 -1.752919 10 6 0 -1.495155 -0.221711 -0.097272 11 6 0 -0.881886 -1.592322 0.317522 12 6 0 -1.370016 0.793131 1.067373 13 6 0 -2.969668 -0.421396 -0.461017 14 6 0 -0.817847 -2.550725 -0.873169 15 6 0 0.481567 -1.422980 0.925205 16 6 0 -3.933037 -0.813028 0.468152 17 6 0 -3.413015 -0.207896 -1.767467 18 6 0 2.647315 -0.976002 1.086329 19 6 0 -5.271642 -0.986210 0.155777 20 6 0 -4.745691 -0.370734 -2.132987 21 6 0 -3.238249 2.475807 1.299293 22 6 0 2.408449 -1.254722 2.409353 23 6 0 -5.656471 -0.757337 -1.159219 24 6 0 3.929484 -0.573805 0.495470 25 6 0 -2.776031 3.596795 -0.402141 26 6 0 5.132679 -0.661297 1.211430 27 6 0 3.954523 -0.084124 -0.819637 28 6 0 6.329237 -0.261575 0.638183 29 6 0 5.146273 0.316717 -1.403162 30 6 0 6.341544 0.231905 -0.675125 31 6 0 7.573702 0.644566 -1.270124 32 1 0 -1.544835 -2.007368 1.084407 33 1 0 -0.315484 1.049484 1.194335 34 1 0 -1.757416 0.391936 2.002499 35 1 0 -0.140175 -2.156626 -1.631654 36 1 0 -1.809029 -2.677562 -1.316610 37 1 0 -0.452766 -3.529438 -0.551119 38 1 0 -0.967880 1.211369 -1.277464 39 1 0 -2.677081 0.089693 -2.506352 40 1 0 -5.987372 -1.286790 0.912149 41 1 0 -5.081955 -0.202326 -3.150365 42 1 0 -3.684456 2.053791 2.188729 43 1 0 3.096410 -1.232216 3.243076 44 1 0 -2.821977 4.341445 -1.184625 45 1 0 5.139650 -1.057513 2.222176 46 1 0 3.021723 -0.022426 -1.370095 47 1 0 7.258030 -0.333015 1.195193 48 1 0 5.161087 0.698082 -2.419348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455037 0.000000 3 F 8.771199 4.686200 0.000000 4 O 4.554903 4.268393 6.296936 0.000000 5 N 5.010666 3.503427 6.074093 2.939456 0.000000 6 N 2.562310 5.319275 8.672918 3.049541 4.799188 7 N 5.875005 4.635723 6.390411 2.785052 1.350840 8 N 7.110368 4.686483 5.878677 4.719697 2.187698 9 N 9.347931 12.795875 15.641231 9.387984 11.024018 10 C 3.824865 2.891646 5.668436 1.406908 2.451606 11 C 2.842852 3.091774 6.363130 2.397120 3.814851 12 C 3.607386 2.936390 6.367660 2.407088 1.443288 13 C 5.003799 2.373047 4.136772 2.421250 2.837144 14 C 3.951021 4.090132 6.372005 2.829226 4.996776 15 C 1.751467 4.146502 7.826128 2.984637 4.290804 16 C 5.237988 1.355586 3.593581 3.736209 3.358466 17 C 6.238572 3.619641 3.614778 2.746053 3.593179 18 C 2.538439 6.246198 9.932975 4.291109 5.617196 19 C 6.555825 2.339606 2.346973 4.866581 4.385391 20 C 7.397471 4.116147 2.357769 4.134727 4.569705 21 C 5.904781 3.555223 5.747071 4.156041 1.342139 22 C 1.714241 6.011307 10.139421 5.040655 5.804585 23 C 7.509134 3.597517 1.340493 4.994234 4.879645 24 C 3.978183 7.611218 11.060386 5.062353 6.567256 25 C 7.025997 5.169254 6.240841 3.976865 2.087847 26 C 4.708088 8.720467 12.379428 6.439839 7.726917 27 C 4.965300 8.002233 10.953030 4.749223 6.601062 28 C 6.081787 9.984804 13.460606 7.349057 8.735801 29 C 6.284265 9.361629 12.155728 5.916933 7.753985 30 C 6.762182 10.276211 13.362198 7.127934 8.750776 31 C 8.187312 11.661314 14.605440 8.349816 9.984780 32 H 2.800228 2.337653 6.080822 3.311217 4.053091 33 H 3.252148 3.899300 7.418052 2.562382 2.073947 34 H 3.307839 2.314978 6.388808 3.355667 2.058990 35 H 4.391851 4.942585 6.919536 2.532505 5.176839 36 H 4.824009 3.898241 5.433096 3.118131 5.118545 37 H 3.890693 4.604674 7.061466 3.856569 5.911842 38 H 5.153191 4.578914 6.349668 0.976354 2.459945 39 H 6.428901 4.493736 4.503338 2.319826 3.819549 40 H 6.973174 2.578473 2.610023 5.840165 5.080800 41 H 8.351253 5.200555 2.598851 4.757391 5.377225 42 H 5.807679 3.122070 5.742860 4.819011 2.129454 43 H 2.452349 6.826796 11.105409 6.074366 6.609761 44 H 7.965216 6.171658 6.690226 4.570550 3.129102 45 H 4.441869 8.715214 12.643149 6.952567 8.000487 46 H 4.885691 7.357848 10.008856 3.802847 5.908982 47 H 6.788691 10.858048 14.467215 8.395924 9.662244 48 H 7.107846 9.824585 12.250273 6.067841 8.039174 6 7 8 9 10 6 N 0.000000 7 N 5.087710 0.000000 8 N 6.960837 2.254745 0.000000 9 N 7.601393 10.614178 12.735762 0.000000 10 C 3.180210 2.949823 4.376959 10.277901 0.000000 11 C 2.481226 4.441689 5.822926 10.018898 1.557795 12 C 3.555228 2.417039 3.594877 10.340788 1.549827 13 C 4.620709 3.335010 4.128824 11.703009 1.531788 14 C 3.009392 5.368568 6.858910 10.075174 2.546579 15 C 1.295763 4.884334 6.460151 8.859272 2.529018 16 C 5.488286 4.190299 4.327248 12.831671 2.571504 17 C 5.430831 3.613460 4.410780 12.048789 2.543212 18 C 1.375419 5.949186 7.770935 6.859425 4.373777 19 C 6.818441 5.087797 4.784503 14.117254 3.861392 20 C 6.771349 4.611610 4.859097 13.396447 3.838271 21 C 6.048001 2.199635 1.322249 12.294313 3.502196 22 C 2.313697 6.403743 7.939643 7.770025 4.752726 23 C 7.349162 5.240377 5.015164 14.351479 4.327953 24 C 2.447638 6.655954 8.636746 5.391807 5.468274 25 C 6.402234 1.323708 1.353252 11.728516 4.039131 26 C 3.732413 7.864514 9.769641 4.831916 6.770090 27 C 2.825219 6.412654 8.556876 4.834499 5.499066 28 C 4.867323 8.711351 10.697130 3.509058 7.858981 29 C 4.208931 7.421527 9.598040 3.511866 6.789979 30 C 5.061285 8.516523 10.621726 2.592259 7.871057 31 C 6.456423 9.643162 11.763525 1.163090 9.185324 32 H 3.327685 4.929334 5.932404 10.928462 2.141823 33 H 2.974476 2.707597 4.209921 9.368393 2.162362 34 H 4.009121 3.298166 3.920477 11.011343 2.203267 35 H 2.760005 5.291255 7.041049 9.265397 2.816770 36 H 4.040193 5.464283 6.738077 11.020159 2.759801 37 H 3.266539 6.378067 7.825427 10.164835 3.497657 38 H 3.735799 1.942196 4.018647 9.559466 1.929920 39 H 5.186664 3.496206 4.723792 11.314402 2.701405 40 H 7.562765 5.916993 5.326468 14.978827 4.725817 41 H 7.509087 5.197266 5.454733 13.781119 4.710295 42 H 6.391096 3.227290 2.153080 12.924019 3.898301 43 H 3.356980 7.238633 8.682945 7.739155 5.767279 44 H 7.111268 2.103086 2.149209 11.897568 4.874955 45 H 4.090446 8.303676 10.064221 5.636647 7.078067 46 H 2.446684 5.632863 7.827327 5.658097 4.697018 47 H 5.835155 9.679783 11.609798 3.486748 8.848790 48 H 4.844073 7.535302 9.756947 3.491762 7.109403 11 12 13 14 15 11 C 0.000000 12 C 2.547731 0.000000 13 C 2.517146 2.523874 0.000000 14 C 1.529830 3.905376 3.055200 0.000000 15 C 1.502317 2.891317 3.851727 2.488861 0.000000 16 C 3.152699 3.083487 1.394565 3.810924 4.479918 17 C 3.559554 3.634862 1.396047 3.608811 4.888218 18 C 3.664175 4.389663 5.852553 4.280973 2.217255 19 C 4.434353 4.384033 2.449190 4.831431 5.820841 20 C 4.735637 4.795005 2.439735 4.665561 6.146867 21 C 4.802707 2.524971 3.400678 5.986982 5.401621 22 C 3.913571 4.502378 6.152853 4.781585 2.438008 23 C 5.067013 5.073003 2.796292 5.168205 6.516395 24 C 4.921211 5.502752 6.966807 5.321516 3.576857 25 C 5.570694 3.463652 4.023285 6.469030 6.129594 26 C 6.151493 6.664919 8.276633 6.582115 4.721751 27 C 5.192172 5.716738 6.941670 5.372383 4.110770 28 C 7.339891 7.783001 9.365010 7.655402 5.968793 29 C 6.553158 6.985165 8.203715 6.638813 5.496119 30 C 7.516056 7.925871 9.336558 7.683693 6.295954 31 C 8.889390 9.245326 10.627962 8.988078 7.706659 32 H 1.095389 2.806002 2.633210 2.157742 2.114984 33 H 2.840554 1.092645 3.456641 4.181918 2.611665 34 H 2.746448 1.088805 2.863560 4.220368 3.076934 35 H 2.160524 4.183100 3.519581 1.090804 2.731726 36 H 2.169730 4.233417 2.677575 1.093239 3.441880 37 H 2.165895 4.705897 4.000355 1.093106 2.736727 38 H 3.226773 2.415554 2.709181 3.786729 3.727257 39 H 3.745152 3.869724 2.128430 3.618819 4.903144 40 H 5.149070 5.066571 3.426519 5.613277 6.470385 41 H 5.621290 5.706026 3.426709 5.374310 7.003787 42 H 4.964872 2.864146 3.695758 6.228501 5.571371 43 H 4.951301 5.365135 7.153673 5.831238 3.499475 44 H 6.421058 4.446372 4.819758 7.184396 6.970895 45 H 6.338188 6.865435 8.565349 6.877689 4.849066 46 H 4.533298 5.088591 6.073086 4.624016 3.698965 47 H 8.283380 8.702167 10.361305 8.626479 6.868870 48 H 7.018115 7.404159 8.437859 6.978042 6.130485 16 17 18 19 20 16 C 0.000000 17 C 2.373731 0.000000 18 C 6.611334 6.742532 0.000000 19 C 1.385436 2.785521 7.973451 0.000000 20 C 2.760789 1.391454 8.086216 2.427731 0.000000 21 C 3.462653 4.078949 6.826434 4.174671 4.706987 22 C 6.646638 7.240933 1.373002 8.008402 8.520329 23 C 2.371004 2.388502 8.604834 1.389133 1.388239 24 C 7.866207 7.692013 1.467934 9.216625 9.066900 25 C 4.641403 4.092131 7.248358 5.248170 4.755700 26 C 9.097400 9.061362 2.508330 10.462785 10.433204 27 C 8.025167 7.429288 2.477285 9.321336 8.803451 28 C 10.278486 10.035014 3.777272 11.633494 11.416887 29 C 9.338737 8.583085 3.756790 10.614182 9.942644 30 C 10.390669 9.825379 4.267210 11.706421 11.198898 31 C 11.728224 11.030956 5.696349 13.026722 12.391239 32 H 2.740388 3.855046 4.317157 3.974193 4.824487 33 H 4.133156 4.466315 3.590604 5.457669 5.719687 34 H 2.922240 4.160943 4.702370 4.202315 5.158847 35 H 4.538749 3.811493 4.068342 5.558483 4.965030 36 H 3.342645 2.979143 5.341201 4.125322 3.822552 37 H 4.531013 4.612507 4.337254 5.494477 5.559579 38 H 3.992182 2.869338 4.841668 5.040426 4.184115 39 H 3.352612 1.084486 6.510934 3.869915 2.151869 40 H 2.154501 3.869324 8.642034 1.083844 3.413764 41 H 3.845339 2.167440 8.848150 3.403091 1.084662 42 H 3.352735 4.565127 7.105368 3.986685 5.067719 43 H 7.568953 8.278127 2.217857 8.922792 9.546871 44 H 5.525823 4.624449 7.958997 6.015101 5.177325 45 H 9.243918 9.475610 2.740169 10.614617 10.824004 46 H 7.236912 6.449664 2.661485 8.487465 7.812557 47 H 11.224927 11.075388 4.656605 12.589667 12.456625 48 H 9.660446 8.646443 4.627243 10.877037 9.968381 21 22 23 24 25 21 C 0.000000 22 C 6.858154 0.000000 23 C 4.727082 8.833178 0.000000 24 C 7.830878 2.537743 9.729450 0.000000 25 C 2.089292 7.636789 5.275280 7.947549 0.000000 26 C 8.939887 3.034568 11.046943 1.402830 9.125933 27 C 7.923325 3.766566 9.640526 1.403538 7.682696 28 C 9.973320 4.415422 12.129865 2.424184 9.943601 29 C 9.070013 4.949785 10.858746 2.424543 8.632719 30 C 10.035231 5.214720 12.048457 2.799553 9.722509 31 C 11.262932 6.620097 13.304702 4.228720 10.797500 32 H 4.797154 4.236793 4.847884 5.689474 5.927252 33 H 3.253916 3.769011 6.109825 4.598177 3.884820 34 H 2.651393 4.497938 5.149749 5.961931 4.134126 35 H 6.296662 4.861960 5.710580 4.857170 6.446805 36 H 5.953388 5.804688 4.302888 6.374948 6.413962 37 H 6.873566 4.703751 5.927299 5.388435 7.496863 38 H 3.659653 5.574391 5.086518 5.505844 3.118630 39 H 4.526742 7.199599 3.377720 7.286828 4.091120 40 H 4.675970 8.528333 2.163419 9.951181 5.990783 41 H 5.510998 9.387446 2.145406 9.728110 5.225260 42 H 1.080876 6.936745 4.795836 8.230641 3.149397 43 H 7.593130 1.081153 9.809109 2.945650 8.431638 44 H 3.134284 8.461154 5.833745 8.518487 1.081155 45 H 9.139215 2.744701 11.317251 2.163328 9.550269 46 H 7.249417 4.022298 8.711809 2.146714 6.902872 47 H 10.866102 5.083518 13.134216 3.409811 10.893909 48 H 9.356145 5.891249 10.987526 3.410383 8.687318 26 27 28 29 30 26 C 0.000000 27 C 2.417935 0.000000 28 C 1.385691 2.792130 0.000000 29 C 2.791556 1.386161 2.429180 0.000000 30 C 2.412106 2.412183 1.403015 1.402107 0.000000 31 C 3.717793 3.719191 2.451820 2.453079 1.429169 32 H 6.813019 6.129208 8.077618 7.507349 8.384824 33 H 5.710477 4.855318 6.795623 6.092186 6.962711 34 H 7.014877 6.388844 8.226931 7.698383 8.531614 35 H 6.174311 4.660600 7.113133 5.840904 6.973716 36 H 7.657912 6.339672 8.711462 7.572940 8.678038 37 H 6.521503 5.600579 7.621609 6.846030 7.766964 38 H 6.849693 5.110574 7.686819 6.180540 7.399314 39 H 8.682065 6.844954 9.545955 7.904014 9.203762 40 H 11.141649 10.163010 12.362240 11.484335 12.523101 41 H 11.116413 9.332963 12.023805 10.389358 11.696653 42 H 9.277321 8.483804 10.394188 9.690246 10.584971 43 H 2.932563 4.308144 4.263658 5.309299 5.294039 44 H 9.697683 8.101841 10.404573 8.929681 10.055746 45 H 1.085654 3.406558 2.134869 3.877065 3.391387 46 H 3.395373 1.084863 3.876857 2.151702 3.401306 47 H 2.150616 3.877453 1.085367 3.410736 2.158048 48 H 3.877018 2.150981 3.410867 1.085492 2.157108 31 32 33 34 35 31 C 0.000000 32 H 9.783879 0.000000 33 H 8.275069 3.296624 0.000000 34 H 9.891595 2.577740 1.778951 0.000000 35 H 8.214699 3.061427 4.277392 4.724162 0.000000 36 H 9.953609 2.506759 4.735651 4.521169 1.776429 37 H 9.075432 2.486816 4.902242 4.858009 1.774791 38 H 8.560371 4.033805 2.561566 3.471743 3.486250 39 H 10.339956 4.309663 4.493710 4.611602 3.499563 40 H 13.870659 4.503892 6.140694 4.679691 6.435625 41 H 12.822565 5.805401 6.569831 6.160983 5.526930 42 H 11.861521 4.721284 3.653412 2.551456 6.699617 43 H 6.628532 5.177052 4.587430 5.266548 5.923935 44 H 11.033783 6.861999 4.772732 5.185525 7.043921 45 H 4.584522 6.846830 5.937540 7.051147 6.628469 46 H 4.601672 5.551399 4.343068 5.863980 3.823718 47 H 2.670787 8.961370 7.698663 9.080504 8.127118 48 H 2.672880 8.035244 6.570770 8.216578 6.072331 36 37 38 39 40 36 H 0.000000 37 H 1.775140 0.000000 38 H 3.979051 4.823710 0.000000 39 H 3.134757 4.676390 2.385307 0.000000 40 H 4.935602 6.148373 6.019178 4.953674 0.000000 41 H 4.494606 6.265392 4.736232 2.506679 4.301146 42 H 6.179832 7.008782 4.483743 5.188089 4.253536 43 H 6.851503 5.680651 6.551706 8.254488 9.378235 44 H 7.092950 8.244106 3.639185 4.454812 6.789199 45 H 7.964403 6.713918 7.395758 9.207407 11.206220 46 H 5.512601 5.004191 4.177053 5.812059 9.379288 47 H 9.696268 8.527784 8.727242 10.610681 13.282713 48 H 7.822629 7.271695 6.255526 7.862226 11.803675 41 42 43 44 45 41 H 0.000000 42 H 5.962297 0.000000 43 H 10.431798 7.608523 0.000000 44 H 5.442195 4.166143 9.257297 0.000000 45 H 11.579151 9.356611 2.290761 10.205026 0.000000 46 H 8.298874 7.870752 4.769750 7.295656 4.296677 47 H 13.083431 11.243751 4.724560 11.363127 2.463153 48 H 10.308493 10.065582 6.328665 8.861600 4.962492 46 47 48 46 H 0.000000 47 H 4.962203 0.000000 48 H 2.489366 4.304096 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2839067 0.0632665 0.0604027 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0600969995 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.0058785482 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= 0.005660 -0.005369 -0.006791 Rot= 1.000000 0.000596 0.000103 -0.000363 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= 40804032. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2424 766. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 808 240. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25424420 A.U. after 11 cycles NFock= 11 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 0.000061382 -0.000062498 -0.000148649 2 9 -0.000086136 0.000534502 -0.000209250 3 9 -0.000431682 -0.000069221 -0.000109301 4 8 0.000351419 -0.000652823 -0.000129860 5 7 -0.000117919 0.000477938 -0.000301591 6 7 0.000440616 0.000194614 -0.000260270 7 7 0.000123305 -0.000326080 -0.000302461 8 7 -0.000729784 0.000756825 0.000113611 9 7 0.000065112 0.000017149 -0.000044635 10 6 -0.000097040 -0.000556328 -0.000038403 11 6 -0.000062466 0.000114527 0.000164380 12 6 0.000299373 -0.000389281 -0.000268164 13 6 -0.000107951 0.000265899 -0.000079756 14 6 0.000155812 0.000214461 0.000096346 15 6 -0.000184361 0.000181931 0.000260931 16 6 0.000191174 -0.000034335 0.000601971 17 6 0.000154260 0.000314905 0.000360168 18 6 -0.000151540 -0.000249454 -0.000282176 19 6 -0.000286133 -0.000030324 -0.000164922 20 6 -0.000310539 0.000017560 -0.000048908 21 6 0.000361949 -0.000097046 -0.000870113 22 6 -0.000121975 0.000084015 0.000138147 23 6 0.000701447 0.000130214 0.000202650 24 6 -0.000199436 0.000080629 -0.000174889 25 6 -0.000185286 -0.000687381 0.001105889 26 6 -0.000072981 -0.000020203 0.000006551 27 6 -0.000118117 -0.000234228 0.000491807 28 6 0.000153956 0.000087541 -0.000161861 29 6 0.000189492 0.000093425 -0.000143274 30 6 -0.000069469 -0.000060585 0.000148367 31 6 -0.000006738 -0.000003069 0.000005238 32 1 0.000281885 -0.000035576 -0.000248386 33 1 0.000006137 -0.000008982 0.000092347 34 1 -0.000369886 -0.000234726 0.000158541 35 1 0.000046763 -0.000006532 -0.000157886 36 1 0.000058273 -0.000022711 0.000006018 37 1 0.000065388 -0.000008464 -0.000029045 38 1 0.000354387 0.000370212 0.000313864 39 1 -0.000238639 -0.000274882 -0.000189912 40 1 0.000038657 -0.000028871 -0.000008958 41 1 0.000068056 -0.000001176 0.000032802 42 1 -0.000039259 0.000199998 -0.000004901 43 1 -0.000115252 0.000018600 0.000025920 44 1 -0.000018395 -0.000067103 0.000098399 45 1 0.000034018 0.000021298 -0.000039549 46 1 -0.000029979 0.000020402 -0.000049815 47 1 -0.000035777 -0.000004153 -0.000017935 48 1 -0.000016118 -0.000030611 0.000060919 ------------------------------------------------------------------- Cartesian Forces: Max 0.001105889 RMS 0.000262282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001343975 RMS 0.000256636 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= 2.89D-06 DEPred=-9.24D-05 R=-3.13D-02 Trust test=-3.13D-02 RLast= 1.51D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00224 0.00251 0.00375 0.00591 0.00747 Eigenvalues --- 0.01132 0.01193 0.01253 0.01395 0.01683 Eigenvalues --- 0.01694 0.01694 0.01742 0.01783 0.01796 Eigenvalues --- 0.01983 0.02055 0.02062 0.02124 0.02131 Eigenvalues --- 0.02164 0.02165 0.02167 0.02172 0.02188 Eigenvalues --- 0.02198 0.02202 0.02220 0.02223 0.02239 Eigenvalues --- 0.02244 0.02258 0.02270 0.02363 0.02401 Eigenvalues --- 0.02488 0.02543 0.02561 0.03882 0.04596 Eigenvalues --- 0.04796 0.05040 0.05436 0.05633 0.05696 Eigenvalues --- 0.05772 0.06330 0.06950 0.09131 0.12534 Eigenvalues --- 0.14525 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 0.16014 0.16787 Eigenvalues --- 0.16823 0.17876 0.18115 0.21818 0.21992 Eigenvalues --- 0.22361 0.22474 0.23269 0.23617 0.23811 Eigenvalues --- 0.23890 0.23985 0.24570 0.24654 0.24724 Eigenvalues --- 0.24998 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26665 0.27283 0.28283 0.29274 Eigenvalues --- 0.29466 0.29681 0.32241 0.33180 0.34107 Eigenvalues --- 0.34431 0.34445 0.34486 0.34724 0.35009 Eigenvalues --- 0.35266 0.35337 0.35347 0.35372 0.35446 Eigenvalues --- 0.35458 0.35549 0.35878 0.35883 0.35900 Eigenvalues --- 0.36047 0.39158 0.40963 0.41513 0.42270 Eigenvalues --- 0.42762 0.42980 0.44072 0.45219 0.45309 Eigenvalues --- 0.46545 0.46660 0.47053 0.47405 0.47484 Eigenvalues --- 0.47597 0.47870 0.48044 0.49057 0.51909 Eigenvalues --- 0.52122 0.53222 0.55225 0.56257 0.58236 Eigenvalues --- 0.60839 0.65309 1.25830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.63586487D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.39236 0.60764 Iteration 1 RMS(Cart)= 0.03314935 RMS(Int)= 0.00029449 Iteration 2 RMS(Cart)= 0.00051591 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30979 -0.00018 0.00089 -0.00176 -0.00088 3.30892 R2 3.23945 -0.00020 0.00095 -0.00188 -0.00093 3.23851 R3 2.56169 -0.00031 0.00099 -0.00193 -0.00094 2.56075 R4 2.53316 0.00045 -0.00141 0.00272 0.00132 2.53448 R5 2.65867 0.00012 -0.00173 0.00301 0.00128 2.65995 R6 1.84504 0.00026 0.00002 0.00022 0.00024 1.84528 R7 2.55272 -0.00051 -0.00093 0.00111 0.00017 2.55289 R8 2.72742 0.00056 -0.00035 0.00128 0.00094 2.72836 R9 2.53628 0.00014 0.00137 -0.00215 -0.00078 2.53550 R10 2.44864 0.00027 -0.00118 0.00216 0.00098 2.44962 R11 2.59917 -0.00024 -0.00110 0.00159 0.00049 2.59966 R12 2.50144 0.00026 0.00048 -0.00059 -0.00011 2.50133 R13 2.49869 -0.00016 -0.00204 0.00325 0.00121 2.49990 R14 2.55728 -0.00034 -0.00109 0.00150 0.00040 2.55768 R15 2.19792 0.00008 -0.00032 0.00057 0.00024 2.19817 R16 2.94381 -0.00029 -0.00073 0.00068 -0.00005 2.94376 R17 2.92875 -0.00044 -0.00058 0.00018 -0.00040 2.92835 R18 2.89466 0.00010 -0.00014 0.00040 0.00026 2.89492 R19 2.89096 -0.00003 -0.00033 0.00050 0.00017 2.89113 R20 2.83897 -0.00021 -0.00070 0.00084 0.00014 2.83911 R21 2.06998 -0.00033 0.00056 -0.00140 -0.00084 2.06914 R22 2.06480 0.00001 0.00022 -0.00034 -0.00012 2.06468 R23 2.05754 0.00035 0.00041 -0.00018 0.00023 2.05777 R24 2.63535 0.00011 -0.00029 0.00060 0.00032 2.63566 R25 2.63815 -0.00002 -0.00051 0.00083 0.00032 2.63847 R26 2.06132 0.00014 0.00002 0.00017 0.00018 2.06150 R27 2.06592 -0.00005 0.00009 -0.00023 -0.00014 2.06579 R28 2.06567 0.00002 0.00011 -0.00016 -0.00004 2.06563 R29 2.61809 0.00012 -0.00010 0.00028 0.00019 2.61828 R30 2.62947 0.00012 -0.00020 0.00045 0.00025 2.62972 R31 2.04938 -0.00011 0.00010 -0.00031 -0.00021 2.04917 R32 2.59460 0.00016 0.00010 -0.00001 0.00009 2.59469 R33 2.77399 -0.00014 -0.00034 0.00037 0.00003 2.77403 R34 2.62508 -0.00017 -0.00005 -0.00010 -0.00015 2.62493 R35 2.04817 -0.00002 -0.00014 0.00020 0.00006 2.04823 R36 2.62339 -0.00013 -0.00012 0.00005 -0.00007 2.62332 R37 2.04971 -0.00005 -0.00013 0.00014 0.00001 2.04973 R38 2.04256 -0.00007 0.00003 -0.00014 -0.00011 2.04245 R39 2.04308 -0.00005 -0.00023 0.00031 0.00008 2.04316 R40 2.65096 0.00005 -0.00082 0.00142 0.00060 2.65157 R41 2.65230 -0.00036 -0.00105 0.00134 0.00030 2.65260 R42 2.04309 -0.00012 -0.00024 0.00025 0.00000 2.04309 R43 2.61858 0.00014 0.00013 -0.00006 0.00006 2.61864 R44 2.05159 -0.00004 0.00036 -0.00065 -0.00030 2.05129 R45 2.61946 0.00019 0.00027 -0.00026 0.00001 2.61948 R46 2.05009 0.00005 0.00041 -0.00061 -0.00020 2.04990 R47 2.65132 -0.00016 -0.00077 0.00112 0.00035 2.65166 R48 2.05105 -0.00004 0.00005 -0.00014 -0.00009 2.05096 R49 2.64960 -0.00005 -0.00051 0.00080 0.00029 2.64989 R50 2.05128 -0.00007 0.00002 -0.00013 -0.00011 2.05118 R51 2.70074 0.00007 0.00077 -0.00119 -0.00042 2.70032 A1 1.56041 -0.00005 -0.00114 0.00177 0.00063 1.56104 A2 1.86321 -0.00002 -0.00022 0.00030 0.00008 1.86328 A3 2.08983 0.00045 -0.00030 0.00133 0.00104 2.09087 A4 1.91169 -0.00014 -0.00071 0.00081 0.00010 1.91179 A5 2.26919 -0.00032 0.00072 -0.00190 -0.00118 2.26801 A6 1.95785 -0.00024 0.00039 -0.00110 -0.00071 1.95714 A7 1.79128 -0.00046 -0.00178 0.00201 0.00023 1.79151 A8 1.79209 -0.00093 -0.00249 0.00214 -0.00035 1.79174 A9 1.88149 -0.00092 -0.00185 0.00079 -0.00107 1.88042 A10 1.90070 0.00047 -0.00056 0.00167 0.00111 1.90181 A11 1.93534 0.00061 0.00145 0.00081 0.00225 1.93760 A12 1.92223 0.00029 0.00044 -0.00091 -0.00047 1.92176 A13 1.90444 0.00090 0.00054 0.00219 0.00272 1.90716 A14 1.91934 -0.00134 -0.00003 -0.00445 -0.00448 1.91486 A15 1.93953 0.00005 -0.00140 0.00222 0.00083 1.94036 A16 1.94531 -0.00017 -0.00171 0.00177 0.00006 1.94536 A17 1.85618 0.00013 0.00090 -0.00013 0.00077 1.85695 A18 1.92565 -0.00004 -0.00097 0.00085 -0.00011 1.92553 A19 1.91013 0.00003 0.00254 -0.00333 -0.00080 1.90933 A20 1.88472 -0.00001 0.00087 -0.00166 -0.00079 1.88394 A21 1.91873 -0.00012 0.00038 -0.00106 -0.00069 1.91804 A22 1.90156 0.00025 0.00131 -0.00011 0.00120 1.90276 A23 1.88484 -0.00016 -0.00001 -0.00191 -0.00192 1.88292 A24 1.89534 0.00008 -0.00161 0.00387 0.00226 1.89760 A25 1.95562 -0.00010 -0.00052 -0.00054 -0.00106 1.95455 A26 1.90715 0.00005 0.00052 -0.00027 0.00025 1.90740 A27 2.14524 -0.00081 0.00073 -0.00285 -0.00213 2.14311 A28 2.10364 0.00085 -0.00062 0.00267 0.00204 2.10568 A29 2.03430 -0.00003 -0.00011 0.00015 0.00004 2.03434 A30 1.91863 0.00011 -0.00234 0.00421 0.00188 1.92051 A31 1.92883 0.00003 0.00016 -0.00016 -0.00001 1.92882 A32 1.92366 0.00001 0.00063 -0.00103 -0.00040 1.92327 A33 1.89983 -0.00007 0.00065 -0.00128 -0.00063 1.89921 A34 1.89743 -0.00007 0.00030 -0.00074 -0.00044 1.89699 A35 1.89487 -0.00001 0.00064 -0.00108 -0.00044 1.89443 A36 1.98308 0.00017 0.00059 -0.00063 -0.00003 1.98305 A37 2.12226 -0.00025 0.00028 -0.00096 -0.00069 2.12157 A38 2.17772 0.00008 -0.00093 0.00170 0.00077 2.17849 A39 2.08176 -0.00012 0.00017 -0.00056 -0.00039 2.08137 A40 2.04546 0.00010 -0.00016 0.00044 0.00028 2.04574 A41 2.15595 0.00002 -0.00002 0.00010 0.00008 2.15604 A42 2.13186 -0.00005 -0.00008 0.00005 -0.00004 2.13183 A43 2.05336 0.00033 -0.00154 0.00352 0.00198 2.05535 A44 2.09795 -0.00028 0.00161 -0.00357 -0.00196 2.09599 A45 2.00132 0.00010 -0.00033 0.00073 0.00040 2.00172 A46 2.07316 -0.00018 -0.00164 0.00237 0.00073 2.07389 A47 2.20860 0.00008 0.00194 -0.00308 -0.00113 2.20747 A48 2.04936 -0.00006 0.00050 -0.00098 -0.00048 2.04889 A49 2.11222 0.00001 0.00024 -0.00040 -0.00016 2.11207 A50 2.12160 0.00005 -0.00074 0.00137 0.00063 2.12223 A51 2.06767 0.00003 0.00067 -0.00108 -0.00041 2.06727 A52 2.12368 -0.00007 0.00048 -0.00100 -0.00051 2.12317 A53 2.09183 0.00004 -0.00116 0.00208 0.00092 2.09275 A54 1.92659 0.00066 0.00201 -0.00193 0.00008 1.92667 A55 2.14050 -0.00016 -0.00045 0.00056 0.00011 2.14061 A56 2.21609 -0.00050 -0.00156 0.00136 -0.00020 2.21588 A57 1.92211 0.00002 0.00048 -0.00078 -0.00030 1.92181 A58 2.11103 -0.00011 0.00028 -0.00078 -0.00049 2.11054 A59 2.24996 0.00009 -0.00076 0.00156 0.00081 2.25077 A60 2.06963 -0.00005 0.00034 -0.00066 -0.00032 2.06931 A61 2.08635 -0.00005 0.00062 -0.00110 -0.00048 2.08587 A62 2.12720 0.00010 -0.00096 0.00177 0.00080 2.12801 A63 2.12543 0.00021 0.00171 -0.00242 -0.00071 2.12472 A64 2.08096 -0.00015 -0.00157 0.00233 0.00076 2.08173 A65 2.07678 -0.00006 -0.00014 0.00009 -0.00005 2.07673 A66 2.00291 0.00087 0.00292 -0.00300 -0.00008 2.00284 A67 2.12318 -0.00041 -0.00109 0.00098 -0.00011 2.12306 A68 2.15706 -0.00047 -0.00183 0.00202 0.00019 2.15726 A69 2.10773 0.00004 0.00016 -0.00018 -0.00002 2.10770 A70 2.09835 0.00002 -0.00066 0.00117 0.00051 2.09886 A71 2.07702 -0.00005 0.00049 -0.00097 -0.00048 2.07654 A72 2.10676 0.00007 -0.00060 0.00114 0.00053 2.10729 A73 2.07137 -0.00000 -0.00166 0.00279 0.00113 2.07251 A74 2.10505 -0.00007 0.00227 -0.00393 -0.00167 2.10338 A75 2.09010 -0.00001 0.00078 -0.00130 -0.00052 2.08958 A76 2.10325 -0.00000 0.00097 -0.00163 -0.00066 2.10259 A77 2.08982 0.00001 -0.00175 0.00293 0.00118 2.09100 A78 2.09076 0.00000 0.00147 -0.00244 -0.00097 2.08978 A79 2.10298 -0.00002 0.00028 -0.00051 -0.00023 2.10275 A80 2.08945 0.00001 -0.00174 0.00295 0.00120 2.09065 A81 2.09421 -0.00004 -0.00167 0.00270 0.00103 2.09524 A82 2.09304 0.00004 0.00054 -0.00083 -0.00029 2.09275 A83 2.09593 0.00000 0.00112 -0.00186 -0.00074 2.09519 A84 3.14045 0.00002 -0.00005 0.00064 0.00059 3.14105 A85 3.14062 0.00002 0.00013 0.00024 0.00036 3.14098 D1 0.00414 0.00005 0.00080 0.00047 0.00127 0.00541 D2 -3.12160 0.00001 0.00431 -0.00684 -0.00254 -3.12413 D3 -0.00292 -0.00009 -0.00149 0.00001 -0.00147 -0.00439 D4 3.12580 -0.00004 -0.00124 0.00091 -0.00033 3.12547 D5 -2.84544 0.00058 0.01007 -0.00532 0.00475 -2.84069 D6 -0.76013 0.00067 0.00922 -0.00502 0.00419 -0.75594 D7 1.35408 -0.00030 0.00972 -0.00895 0.00077 1.35485 D8 3.00203 0.00001 0.00050 0.00016 0.00067 3.00269 D9 0.01296 0.00011 0.00218 -0.00110 0.00109 0.01405 D10 -1.02436 -0.00004 0.00241 -0.00134 0.00106 -1.02329 D11 1.05072 0.00015 0.00147 0.00267 0.00413 1.05485 D12 3.12038 0.00026 0.00282 0.00119 0.00401 3.12440 D13 1.92916 -0.00012 0.00016 0.00058 0.00074 1.92990 D14 -2.27894 0.00007 -0.00078 0.00459 0.00381 -2.27514 D15 -0.20928 0.00018 0.00058 0.00311 0.00369 -0.20559 D16 -0.02017 -0.00014 -0.00242 0.00103 -0.00139 -0.02156 D17 3.12528 0.00003 -0.00253 0.00434 0.00181 3.12709 D18 -2.98865 -0.00012 -0.00037 -0.00082 -0.00119 -2.98983 D19 0.15681 0.00005 -0.00049 0.00250 0.00201 0.15882 D20 -0.00411 -0.00000 0.00014 -0.00082 -0.00068 -0.00479 D21 3.12104 0.00004 -0.00348 0.00674 0.00326 3.12430 D22 0.00181 -0.00007 -0.00135 0.00085 -0.00050 0.00131 D23 -3.12560 -0.00001 0.00046 -0.00065 -0.00019 -3.12578 D24 -0.00194 -0.00006 -0.00138 0.00091 -0.00046 -0.00240 D25 3.13147 -0.00004 -0.00131 0.00137 0.00006 3.13152 D26 0.01754 0.00009 0.00143 -0.00041 0.00102 0.01856 D27 -3.12812 -0.00009 0.00155 -0.00391 -0.00235 -3.13047 D28 -0.00965 -0.00001 0.00001 -0.00033 -0.00033 -0.00997 D29 3.14031 -0.00004 -0.00006 -0.00079 -0.00085 3.13945 D30 -0.93366 0.00002 0.02173 -0.01429 0.00745 -0.92621 D31 1.22204 -0.00010 0.01823 -0.01029 0.00794 1.22998 D32 -3.01112 -0.00013 0.01890 -0.01141 0.00749 -3.00363 D33 -3.00524 -0.00017 0.02326 -0.01625 0.00700 -2.99824 D34 -0.84955 -0.00029 0.01976 -0.01226 0.00750 -0.84205 D35 1.20048 -0.00032 0.02043 -0.01338 0.00704 1.20753 D36 1.16954 0.00074 0.02269 -0.01158 0.01111 1.18064 D37 -2.95796 0.00061 0.01919 -0.00759 0.01160 -2.94635 D38 -0.90792 0.00059 0.01986 -0.00871 0.01115 -0.89678 D39 1.22900 0.00063 0.01085 0.01107 0.02193 1.25093 D40 -0.84989 0.00034 0.01001 0.00950 0.01951 -0.83038 D41 -2.95815 0.00028 0.01076 0.00759 0.01835 -2.93981 D42 -2.99440 -0.00003 0.00853 0.01250 0.02102 -2.97338 D43 1.20989 -0.00032 0.00768 0.01093 0.01861 1.22850 D44 -0.89837 -0.00038 0.00843 0.00901 0.01744 -0.88093 D45 -0.89496 0.00041 0.00945 0.01180 0.02125 -0.87372 D46 -2.97385 0.00013 0.00860 0.01023 0.01883 -2.95502 D47 1.20107 0.00007 0.00935 0.00831 0.01767 1.21873 D48 -3.07231 0.00038 0.02281 0.01781 0.04062 -3.03169 D49 0.06482 0.00018 0.02300 0.01059 0.03359 0.09841 D50 1.14104 0.00057 0.02387 0.01499 0.03886 1.17990 D51 -2.00502 0.00038 0.02406 0.00777 0.03183 -1.97319 D52 -0.96913 0.00048 0.02302 0.01750 0.04052 -0.92861 D53 2.16800 0.00028 0.02320 0.01028 0.03349 2.20148 D54 1.12095 -0.00016 -0.00294 0.00068 -0.00226 1.11869 D55 -0.97651 -0.00016 -0.00235 -0.00033 -0.00268 -0.97919 D56 -3.07104 -0.00017 -0.00365 0.00178 -0.00186 -3.07290 D57 -1.04594 0.00004 0.00094 -0.00378 -0.00284 -1.04878 D58 3.13978 0.00004 0.00153 -0.00479 -0.00326 3.13652 D59 1.04526 0.00004 0.00023 -0.00268 -0.00245 1.04281 D60 -3.11742 0.00006 -0.00110 -0.00021 -0.00131 -3.11874 D61 1.06831 0.00005 -0.00051 -0.00122 -0.00174 1.06657 D62 -1.02622 0.00005 -0.00181 0.00089 -0.00092 -1.02714 D63 1.89133 0.00003 -0.00084 0.00051 -0.00032 1.89100 D64 -1.23258 -0.00002 0.00305 -0.00762 -0.00457 -1.23715 D65 -2.22830 -0.00005 -0.00455 0.00525 0.00070 -2.22759 D66 0.93098 -0.00009 -0.00066 -0.00289 -0.00354 0.92744 D67 -0.14137 -0.00003 -0.00150 0.00068 -0.00081 -0.14219 D68 3.01791 -0.00008 0.00239 -0.00745 -0.00506 3.01285 D69 -0.00427 0.00018 0.00205 -0.00088 0.00117 -0.00310 D70 3.13155 -0.00008 0.00047 -0.00397 -0.00349 3.12806 D71 -3.14157 0.00037 0.00187 0.00606 0.00793 -3.13363 D72 -0.00574 0.00011 0.00029 0.00298 0.00327 -0.00247 D73 -3.13408 0.00008 -0.00055 0.00388 0.00334 -3.13074 D74 0.01237 0.00023 0.00112 0.00474 0.00587 0.01824 D75 0.00332 -0.00011 -0.00037 -0.00290 -0.00328 0.00005 D76 -3.13342 0.00005 0.00130 -0.00205 -0.00075 -3.13416 D77 3.13968 -0.00030 -0.00176 -0.00396 -0.00572 3.13395 D78 0.00019 -0.00024 -0.00133 -0.00322 -0.00455 -0.00436 D79 0.00374 -0.00004 -0.00021 -0.00094 -0.00115 0.00260 D80 -3.13574 0.00002 0.00022 -0.00019 0.00003 -3.13571 D81 0.00087 0.00004 0.00038 0.00084 0.00122 0.00209 D82 3.14108 0.00007 0.00030 0.00144 0.00174 -3.14037 D83 3.13749 -0.00011 -0.00135 -0.00002 -0.00136 3.13613 D84 -0.00549 -0.00008 -0.00143 0.00059 -0.00084 -0.00633 D85 0.00134 0.00011 0.00193 -0.00048 0.00145 0.00278 D86 -3.12607 0.00005 0.00165 -0.00144 0.00020 -3.12586 D87 3.12745 0.00004 -0.00009 0.00121 0.00112 3.12858 D88 0.00005 -0.00001 -0.00037 0.00025 -0.00012 -0.00007 D89 -2.95370 -0.00003 -0.00059 -0.00008 -0.00068 -2.95438 D90 0.19153 -0.00005 -0.00063 -0.00047 -0.00111 0.19042 D91 0.20394 0.00003 0.00149 -0.00182 -0.00034 0.20360 D92 -2.93402 0.00001 0.00144 -0.00221 -0.00077 -2.93479 D93 -3.14116 -0.00000 -0.00034 0.00057 0.00023 -3.14093 D94 0.00085 -0.00003 0.00021 -0.00133 -0.00113 -0.00028 D95 -0.00168 -0.00006 -0.00077 -0.00019 -0.00096 -0.00264 D96 3.14033 -0.00009 -0.00023 -0.00208 -0.00231 3.13801 D97 3.13896 -0.00000 0.00026 -0.00054 -0.00028 3.13868 D98 -0.00306 0.00003 -0.00029 0.00138 0.00109 -0.00197 D99 -0.00128 -0.00003 0.00034 -0.00113 -0.00079 -0.00207 D100 3.13989 0.00000 -0.00021 0.00079 0.00058 3.14047 D101 -3.12879 -0.00002 0.00033 -0.00098 -0.00065 -3.12944 D102 0.02713 -0.00001 0.00125 -0.00240 -0.00115 0.02598 D103 0.00918 -0.00000 0.00037 -0.00059 -0.00022 0.00896 D104 -3.11809 0.00000 0.00129 -0.00201 -0.00072 -3.11881 D105 3.13043 0.00002 -0.00050 0.00124 0.00074 3.13117 D106 -0.00786 0.00001 -0.00094 0.00193 0.00099 -0.00687 D107 -0.00764 -0.00000 -0.00055 0.00087 0.00032 -0.00731 D108 3.13727 -0.00000 -0.00099 0.00156 0.00057 3.13783 D109 -0.00437 -0.00000 0.00007 -0.00015 -0.00007 -0.00444 D110 -3.13936 0.00001 0.00037 -0.00048 -0.00011 -3.13946 D111 3.12307 -0.00001 -0.00085 0.00127 0.00042 3.12350 D112 -0.01191 0.00000 -0.00055 0.00094 0.00039 -0.01152 D113 0.00131 0.00000 0.00029 -0.00042 -0.00013 0.00119 D114 -3.13793 -0.00001 -0.00012 0.00007 -0.00005 -3.13798 D115 3.13953 0.00000 0.00074 -0.00111 -0.00037 3.13916 D116 0.00029 -0.00000 0.00032 -0.00062 -0.00029 -0.00000 D117 -0.00209 0.00000 -0.00033 0.00060 0.00027 -0.00182 D118 -3.14106 0.00001 0.00012 0.00009 0.00021 -3.14085 D119 3.13294 -0.00000 -0.00062 0.00092 0.00030 3.13324 D120 -0.00603 0.00001 -0.00017 0.00041 0.00024 -0.00579 D121 0.00361 -0.00000 0.00015 -0.00032 -0.00017 0.00344 D122 -3.14061 -0.00001 -0.00030 0.00019 -0.00011 -3.14072 D123 -3.14031 0.00000 0.00056 -0.00081 -0.00025 -3.14056 D124 -0.00135 -0.00000 0.00011 -0.00030 -0.00019 -0.00154 Item Value Threshold Converged? Maximum Force 0.001344 0.000002 NO RMS Force 0.000257 0.000001 NO Maximum Displacement 0.189912 0.000006 NO RMS Displacement 0.033205 0.000004 NO Predicted change in Energy=-8.281735D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757434 -1.661203 2.623147 2 9 0 -3.559447 -0.934854 1.770128 3 9 0 -6.957129 -0.889264 -1.457173 4 8 0 -0.765406 0.259280 -1.221579 5 7 0 -2.125575 1.981883 0.754079 6 7 0 1.553022 -1.076697 0.258691 7 7 0 -1.851146 2.696987 -0.358724 8 7 0 -3.725560 3.468962 0.628615 9 7 0 8.599786 0.970874 -1.727069 10 6 0 -1.490256 -0.220511 -0.114470 11 6 0 -0.875044 -1.590954 0.297892 12 6 0 -1.360820 0.793586 1.050071 13 6 0 -2.968015 -0.415534 -0.468006 14 6 0 -0.805465 -2.546728 -0.894713 15 6 0 0.486315 -1.420426 0.910098 16 6 0 -3.932296 -0.759349 0.479219 17 6 0 -3.415526 -0.239052 -1.778737 18 6 0 2.652222 -0.976838 1.079840 19 6 0 -5.274920 -0.924358 0.179484 20 6 0 -4.752355 -0.395684 -2.132104 21 6 0 -3.251336 2.444718 1.318597 22 6 0 2.408047 -1.257063 2.401626 23 6 0 -5.662764 -0.736189 -1.140984 24 6 0 3.937869 -0.575730 0.495796 25 6 0 -2.839174 3.577305 -0.388465 26 6 0 5.137191 -0.666344 1.218458 27 6 0 3.971191 -0.084621 -0.818762 28 6 0 6.337719 -0.268552 0.652128 29 6 0 5.166652 0.314341 -1.395962 30 6 0 6.357536 0.225948 -0.660901 31 6 0 7.593465 0.636386 -1.249038 32 1 0 -1.538234 -2.010168 1.061656 33 1 0 -0.308759 1.066060 1.162575 34 1 0 -1.728862 0.384502 1.989727 35 1 0 -0.128710 -2.149906 -1.652736 36 1 0 -1.795536 -2.677063 -1.339444 37 1 0 -0.437143 -3.524532 -0.573675 38 1 0 -0.962742 1.212748 -1.295541 39 1 0 -2.680882 0.021695 -2.532509 40 1 0 -5.990879 -1.186965 0.949695 41 1 0 -5.091049 -0.257690 -3.153255 42 1 0 -3.672869 2.014880 2.216214 43 1 0 3.092349 -1.237034 3.238474 44 1 0 -2.911705 4.322382 -1.168527 45 1 0 5.138256 -1.062907 2.228923 46 1 0 3.042216 -0.019559 -1.375064 47 1 0 7.262878 -0.342551 1.214731 48 1 0 5.187053 0.696609 -2.411651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.459897 0.000000 3 F 8.761243 4.686341 0.000000 4 O 4.559519 4.264145 6.301753 0.000000 5 N 5.007717 3.405246 6.039622 2.953073 0.000000 6 N 2.562276 5.333095 8.683433 3.057964 4.809615 7 N 5.889827 4.543190 6.335522 2.804596 1.350931 8 N 7.098872 4.552389 5.812717 4.742129 2.187944 9 N 9.346374 12.794888 15.670054 9.405781 11.054936 10 C 3.823905 2.888521 5.668932 1.407585 2.451233 11 C 2.841959 3.131129 6.369018 2.396701 3.812754 12 C 3.603825 2.887897 6.359004 2.408401 1.443783 13 C 4.998588 2.372495 4.137138 2.423784 2.819717 14 C 3.949954 4.157395 6.395821 2.825266 4.996950 15 C 1.751004 4.164568 7.828855 2.988690 4.292088 16 C 5.234820 1.355089 3.593898 3.736243 3.294562 17 C 6.229983 3.619295 3.615125 2.753524 3.607170 18 C 2.537789 6.250048 9.939001 4.301709 5.629164 19 C 6.550093 2.339467 2.347276 4.868233 4.323744 20 C 7.387268 4.115963 2.358004 4.141714 4.569775 21 C 5.884783 3.423495 5.705544 4.172346 1.341729 22 C 1.713746 6.009459 10.135686 5.049527 5.810242 23 C 7.499551 3.596941 1.341190 4.998156 4.846739 24 C 3.977316 7.613320 11.073093 5.076162 6.585852 25 C 7.031882 5.053504 6.168462 4.000485 2.088062 26 C 4.705866 8.718254 12.388756 6.453775 7.744451 27 C 4.965942 8.008480 10.976484 4.766118 6.626825 28 C 6.079801 9.982373 13.475437 7.365037 8.757978 29 C 6.284682 9.366399 12.183534 5.934877 7.783312 30 C 6.760729 10.276376 13.384993 7.145052 8.777735 31 C 8.185600 11.660686 14.631839 8.367419 10.014119 32 H 2.798235 2.396567 6.079914 3.310713 4.046732 33 H 3.272309 3.865198 7.408590 2.558048 2.075192 34 H 3.281432 2.267149 6.390491 3.355058 2.058114 35 H 4.394002 4.996230 6.946565 2.528924 5.181882 36 H 4.822006 3.976948 5.463711 3.114028 5.118353 37 H 3.888274 4.684936 7.087696 3.852892 5.910528 38 H 5.155067 4.555590 6.354310 0.976479 2.478848 39 H 6.421444 4.494392 4.502498 2.333245 3.866828 40 H 6.968864 2.578475 2.610608 5.840515 5.002044 41 H 8.339150 5.200391 2.599584 4.765482 5.392307 42 H 5.771201 2.985429 5.719631 4.832586 2.129096 43 H 2.451607 6.818632 11.097840 6.083856 6.615162 44 H 7.977636 6.057541 6.603789 4.595456 3.129274 45 H 4.439029 8.710737 12.645782 6.964723 8.013061 46 H 4.888856 7.369665 10.037432 3.820903 5.936756 47 H 6.785520 10.852742 14.479177 8.411371 9.682884 48 H 7.108445 9.831084 12.284428 6.085992 8.071449 6 7 8 9 10 6 N 0.000000 7 N 5.119595 0.000000 8 N 6.975908 2.254820 0.000000 9 N 7.602149 10.680535 12.794681 0.000000 10 C 3.183370 2.949863 4.377325 10.287314 0.000000 11 C 2.482237 4.446387 5.817007 10.021768 1.557768 12 C 3.551720 2.418276 3.595450 10.342032 1.549614 13 C 4.626554 3.308644 4.106795 11.718421 1.531925 14 C 3.008952 5.373758 6.858280 10.075966 2.547352 15 C 1.296281 4.901706 6.459508 8.860100 2.529104 16 C 5.498915 4.120630 4.235997 12.841903 2.570287 17 C 5.435001 3.617187 4.431798 12.076188 2.544954 18 C 1.375681 5.987218 7.787480 6.858997 4.377046 19 C 6.830101 5.012587 4.680116 14.132740 3.860764 20 C 6.777718 4.596357 4.859153 13.428001 3.839639 21 C 6.050258 2.199449 1.322890 12.324667 3.501218 22 C 2.314254 6.433877 7.943552 7.768363 4.754151 23 C 7.358166 5.189128 4.956565 14.376296 4.327757 24 C 2.448404 6.704743 8.666333 5.391344 5.473860 25 C 6.431947 1.323648 1.353466 11.808267 4.039562 26 C 3.733070 7.914313 9.797807 4.831788 6.774844 27 C 2.827129 6.469048 8.600164 4.833528 5.508347 28 C 4.868389 8.767768 10.734950 3.509089 7.865568 29 C 4.210842 7.483472 9.649974 3.510994 6.800200 30 C 5.062201 8.577867 10.669996 2.592165 7.879450 31 C 6.457155 9.707699 11.818181 1.163220 9.194319 32 H 3.327460 4.926733 5.915470 10.929001 2.142066 33 H 2.979034 2.711684 4.211126 9.365964 2.163803 34 H 3.987775 3.298146 3.918332 10.992697 2.202412 35 H 2.762889 5.304114 7.050785 9.269922 2.818268 36 H 4.040798 5.463086 6.735864 11.023630 2.761956 37 H 3.262743 6.383800 7.821007 10.158991 3.498067 38 H 3.739822 1.967194 4.052906 9.575316 1.930655 39 H 5.188758 3.545559 4.792464 11.349148 2.706135 40 H 7.576285 5.825327 5.187718 14.990292 4.724626 41 H 7.513710 5.199662 5.482247 13.819636 4.711827 42 H 6.379631 3.227112 2.153509 12.932808 3.897802 43 H 3.357729 7.270110 8.685715 7.737141 5.768520 44 H 7.149882 2.102969 2.149513 12.002459 4.875391 45 H 4.090954 8.347722 10.082959 5.636340 7.080840 46 H 2.450387 5.688370 7.873202 5.656099 4.708798 47 H 5.835703 9.735501 11.645469 3.488065 8.854322 48 H 4.845773 7.599491 9.816508 3.491508 7.120716 11 12 13 14 15 11 C 0.000000 12 C 2.547113 0.000000 13 C 2.519670 2.519842 0.000000 14 C 1.529918 3.904907 3.066054 0.000000 15 C 1.502390 2.886754 3.852450 2.488894 0.000000 16 C 3.173522 3.057772 1.394734 3.854800 4.488520 17 C 3.548813 3.645588 1.396219 3.594341 4.883630 18 C 3.664722 4.386319 5.856445 4.280072 2.217371 19 C 4.451661 4.362274 2.449481 4.874630 5.828526 20 C 4.729386 4.800324 2.439977 4.662196 6.144002 21 C 4.793251 2.524360 3.384266 5.982938 5.392239 22 C 3.913549 4.498469 6.151829 4.780768 2.438113 23 C 5.071809 5.064351 2.795960 5.189610 6.518151 24 C 4.922802 5.500759 6.974655 5.321425 3.577482 25 C 5.571337 3.464680 3.995709 6.472715 6.141861 26 C 6.152180 6.662124 8.282598 6.581527 4.721692 27 C 5.196339 5.717877 6.955940 5.374400 4.113112 28 C 7.341537 7.781644 9.374059 7.655578 5.969278 29 C 6.557544 6.987178 8.219892 6.641020 5.498444 30 C 7.518685 7.926074 9.349577 7.684463 6.296810 31 C 8.892113 9.246071 10.642434 8.988870 7.707394 32 H 1.094942 2.809386 2.631919 2.156902 2.114135 33 H 2.850979 1.092580 3.453340 4.187050 2.622690 34 H 2.737469 1.088925 2.866358 4.214826 3.054566 35 H 2.162034 4.181795 3.531753 1.090901 2.734688 36 H 2.169748 4.236055 2.692327 1.093167 3.441863 37 H 2.165666 4.704878 4.010280 1.093082 2.735255 38 H 3.226060 2.415794 2.712422 3.784053 3.728031 39 H 3.724628 3.895287 2.129739 3.577200 4.895140 40 H 5.172990 5.036875 3.426761 5.669154 6.481521 41 H 5.609163 5.717320 3.426770 5.357886 6.997842 42 H 4.950740 2.863044 3.689006 6.221586 5.550322 43 H 4.951009 5.361272 7.151284 5.830222 3.499483 44 H 6.423856 4.447452 4.789755 7.189986 6.989068 45 H 6.337783 6.861067 8.567622 6.876529 4.848471 46 H 4.540153 5.092073 6.091176 4.628387 3.703650 47 H 8.284013 8.699775 10.368611 8.625909 6.868509 48 H 7.023075 7.407264 8.456935 6.980731 6.132926 16 17 18 19 20 16 C 0.000000 17 C 2.374052 0.000000 18 C 6.615431 6.747841 0.000000 19 C 1.385535 2.785968 7.978282 0.000000 20 C 2.761115 1.391587 8.092100 2.428170 0.000000 21 C 3.381465 4.101591 6.827594 4.091838 4.714687 22 C 6.644045 7.240565 1.373050 8.004786 8.518688 23 C 2.370677 2.388294 8.609818 1.389052 1.388203 24 C 7.872325 7.704497 1.467952 9.224808 9.080654 25 C 4.555695 4.102392 7.283651 5.149795 4.741854 26 C 9.100040 9.072746 2.508125 10.467001 10.445221 27 C 8.037731 7.450435 2.477987 9.337677 8.827337 28 C 10.283190 10.051654 3.777233 11.640741 11.434940 29 C 9.352004 8.608516 3.757539 10.632161 9.971597 30 C 10.399583 9.847767 4.266875 11.719363 11.224105 31 C 11.737892 11.056440 5.695792 13.041163 12.420316 32 H 2.763207 3.837826 4.316020 3.989992 4.810118 33 H 4.114501 4.472878 3.598289 5.439760 5.721639 34 H 2.906055 4.175521 4.677076 4.191017 5.171044 35 H 4.576696 3.803998 4.071443 5.598435 4.968418 36 H 3.398662 2.959940 5.340997 4.181535 3.817824 37 H 4.579402 4.595359 4.332325 5.543667 5.553328 38 H 3.982109 2.890908 4.848163 5.033667 4.200959 39 H 3.353591 1.084373 6.518292 3.870266 2.150705 40 H 2.154522 3.869796 8.646635 1.083875 3.414316 41 H 3.845678 2.167262 8.854068 3.403734 1.084668 42 H 3.283413 4.594133 7.088618 3.918411 5.087630 43 H 7.562229 8.277730 2.218359 8.914392 9.544127 44 H 5.438811 4.629565 8.005884 5.910177 5.155252 45 H 9.242756 9.481944 2.740103 10.613842 10.829955 46 H 7.254617 6.474068 2.663650 8.509408 7.840275 47 H 11.227049 11.090531 4.656035 12.593912 12.472768 48 H 9.676749 8.676428 4.627775 10.899284 10.003153 21 22 23 24 25 21 C 0.000000 22 C 6.848705 0.000000 23 C 4.688570 8.829461 0.000000 24 C 7.841223 2.537077 9.740480 0.000000 25 C 2.089663 7.660878 5.210103 7.997371 0.000000 26 C 8.947409 3.032666 11.054902 1.403148 9.176773 27 C 7.945486 3.766820 9.661338 1.403695 7.744413 28 C 9.987792 4.413640 12.142714 2.424474 10.004440 29 C 9.097795 4.949837 10.883238 2.425053 8.703749 30 C 10.058418 5.213142 12.068296 2.799182 9.792103 31 C 11.290373 6.618236 13.327537 4.228126 10.873341 32 H 4.779827 4.235071 4.846276 5.689070 5.917360 33 H 3.253275 3.783277 6.100808 4.601513 3.887811 34 H 2.648176 4.469722 5.151008 5.938495 4.133109 35 H 6.300014 4.865199 5.734652 4.861203 6.461110 36 H 5.951232 5.803629 4.331493 6.376177 6.411760 37 H 6.865298 4.699887 5.950110 5.383302 7.499344 38 H 3.686344 5.579537 5.090427 5.515753 3.151970 39 H 4.585572 7.202646 3.376737 7.303110 4.155039 40 H 4.564023 8.523789 2.163746 9.957895 5.867042 41 H 5.539405 9.385729 2.145939 9.743618 5.236621 42 H 1.080818 6.907788 4.774812 8.221584 3.149694 43 H 7.581791 1.081196 9.802168 2.945252 8.456684 44 H 3.134766 8.495645 5.758318 8.583598 1.081156 45 H 9.138784 2.742547 11.319233 2.163793 9.592793 46 H 7.275800 4.024547 8.737564 2.147473 6.964306 47 H 10.877884 5.080791 13.144449 3.409827 10.953856 48 H 9.390263 5.891294 11.017532 3.410653 8.764246 26 27 28 29 30 26 C 0.000000 27 C 2.418310 0.000000 28 C 1.385725 2.792454 0.000000 29 C 2.792455 1.386167 2.430192 0.000000 30 C 2.411931 2.411642 1.403199 1.402259 0.000000 31 C 3.717381 3.718314 2.451579 2.452492 1.428946 32 H 6.811149 6.131677 8.076606 7.509909 8.385141 33 H 5.715131 4.854661 6.798339 6.090265 6.962064 34 H 6.988692 6.371678 8.202766 7.682183 8.511216 35 H 6.178546 4.665845 7.118047 5.846308 6.978525 36 H 7.658235 6.344052 8.713042 7.577846 8.681041 37 H 6.515688 5.597005 7.615954 6.842195 7.761531 38 H 6.860055 5.123883 7.699636 6.195700 7.413704 39 H 8.698587 6.870102 9.568767 7.934808 9.232423 40 H 11.143484 10.177693 12.366339 11.499849 12.532904 41 H 11.130848 9.359701 12.045654 10.422847 11.726714 42 H 9.262918 8.488264 10.386159 9.699319 10.587119 43 H 2.930449 4.308316 4.261405 5.309190 5.292153 44 H 9.765747 8.180359 10.485386 9.020864 10.146787 45 H 1.085497 3.406973 2.134477 3.877810 3.390998 46 H 3.396117 1.084758 3.877092 2.150618 3.400242 47 H 2.150209 3.877734 1.085319 3.411947 2.158895 48 H 3.877863 2.150799 3.412083 1.085435 2.157934 31 32 33 34 35 31 C 0.000000 32 H 9.784247 0.000000 33 H 8.273188 3.314359 0.000000 34 H 9.872124 2.575286 1.779156 0.000000 35 H 8.219391 3.061733 4.277948 4.717123 0.000000 36 H 9.956930 2.505241 4.741474 4.523384 1.776050 37 H 9.069731 2.485962 4.909642 4.849754 1.774571 38 H 8.575723 4.034198 2.547851 3.473603 3.482907 39 H 10.372432 4.283939 4.513459 4.635579 3.464597 40 H 13.881406 4.529486 6.116203 4.660039 6.485748 41 H 12.857772 5.784389 6.576397 6.177943 5.518772 42 H 11.867540 4.700072 3.650706 2.547272 6.698901 43 H 6.626274 5.174802 4.602297 5.237635 5.927267 44 H 11.133358 6.852834 4.776296 5.184650 7.061872 45 H 4.583869 6.843635 5.944710 7.022074 6.632479 46 H 4.600002 5.557036 4.341338 5.852202 3.830177 47 H 2.671659 8.959015 7.701726 9.054315 8.131696 48 H 2.673222 8.038656 6.566242 8.203622 6.077494 36 37 38 39 40 36 H 0.000000 37 H 1.774778 0.000000 38 H 3.978203 4.820702 0.000000 39 H 3.080671 4.631104 2.429136 0.000000 40 H 5.006141 6.215212 6.006818 4.954058 0.000000 41 H 4.472548 6.243824 4.759854 2.504454 4.302028 42 H 6.179110 6.995605 4.507841 5.244730 4.150789 43 H 6.849995 5.676482 6.557628 8.259470 9.367286 44 H 7.089942 8.249326 3.672113 4.517703 6.657408 45 H 7.963430 6.708147 7.404230 9.218813 11.203101 46 H 5.519732 5.003299 4.191013 5.839112 9.400220 47 H 9.696835 8.521368 8.739636 10.632631 13.283273 48 H 7.828655 7.268271 6.271529 7.897753 11.823395 41 42 43 44 45 41 H 0.000000 42 H 6.000584 0.000000 43 H 10.429828 7.575496 0.000000 44 H 5.446627 4.166583 9.293946 0.000000 45 H 11.586842 9.333213 2.288067 10.263814 0.000000 46 H 8.328786 7.882169 4.771739 7.371858 4.297753 47 H 13.103664 11.231697 4.721118 11.443936 2.462014 48 H 10.348915 10.082321 6.328561 8.959993 4.963185 46 47 48 46 H 0.000000 47 H 4.962394 0.000000 48 H 2.487516 4.305758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2872706 0.0629765 0.0602823 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.0750964061 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.0206788679 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= -0.002406 0.005813 0.003029 Rot= 1.000000 -0.000165 -0.000065 0.000377 Ang= -0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2592. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3426 3133. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2592. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1457 483. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25427825 A.U. after 10 cycles NFock= 10 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 -0.000191274 -0.000017388 0.000062446 2 9 -0.000238156 -0.000385896 0.000145689 3 9 0.000047751 -0.000032570 0.000030785 4 8 -0.000105323 0.000102357 -0.000009722 5 7 0.000414274 0.000677339 -0.000444021 6 7 0.000209413 0.000153303 0.000097722 7 7 0.000689255 -0.000776754 -0.000334230 8 7 -0.000535515 0.000204790 0.000330255 9 7 -0.000179467 -0.000059188 0.000095545 10 6 -0.000096909 -0.000068560 0.000213251 11 6 -0.000005553 0.000330314 -0.000402472 12 6 0.000279135 0.000188910 0.000053422 13 6 0.000016502 0.000121175 -0.000399762 14 6 0.000067932 0.000139524 0.000074299 15 6 0.000323385 0.000062298 0.000033368 16 6 -0.000035328 -0.000072859 -0.000253946 17 6 0.000239398 -0.000222180 0.000315864 18 6 -0.000180394 -0.000051329 -0.000389709 19 6 -0.000074646 -0.000007511 -0.000123642 20 6 -0.000120920 -0.000071237 0.000140900 21 6 -0.000024363 0.000825995 -0.000797055 22 6 -0.000093699 -0.000018919 0.000065815 23 6 0.000012876 0.000084010 -0.000013492 24 6 -0.000037476 0.000074450 -0.000209351 25 6 -0.000118194 -0.000950587 0.001272764 26 6 -0.000174602 0.000096842 -0.000269326 27 6 -0.000161583 -0.000230615 0.000510299 28 6 -0.000171116 0.000096898 -0.000313603 29 6 0.000230337 -0.000064598 0.000322976 30 6 0.000015696 -0.000028671 0.000114227 31 6 0.000426153 0.000123718 -0.000214207 32 1 -0.000323047 -0.000042330 0.000184213 33 1 0.000082559 -0.000059747 -0.000067992 34 1 0.000213426 0.000108461 -0.000072686 35 1 0.000043016 0.000085677 0.000037701 36 1 -0.000049713 0.000012214 0.000009199 37 1 0.000065541 -0.000034269 -0.000016529 38 1 -0.000291019 -0.000330026 0.000184818 39 1 0.000140296 0.000061598 0.000033165 40 1 0.000016026 0.000027457 -0.000061747 41 1 -0.000000867 0.000001551 0.000083969 42 1 -0.000117802 0.000046021 -0.000105711 43 1 -0.000100764 0.000035018 -0.000048623 44 1 -0.000029274 -0.000046479 0.000120174 45 1 -0.000022471 -0.000049572 0.000032701 46 1 -0.000180641 -0.000065692 0.000038800 47 1 0.000042470 0.000042002 -0.000113479 48 1 0.000084674 -0.000014944 0.000056939 ------------------------------------------------------------------- Cartesian Forces: Max 0.001272764 RMS 0.000259817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001141774 RMS 0.000258678 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= -3.40D-05 DEPred=-8.28D-05 R= 4.11D-01 Trust test= 4.11D-01 RLast= 1.13D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Eigenvalues --- 0.00246 0.00271 0.00375 0.00678 0.00742 Eigenvalues --- 0.01110 0.01192 0.01259 0.01432 0.01687 Eigenvalues --- 0.01694 0.01695 0.01730 0.01785 0.01797 Eigenvalues --- 0.01983 0.02053 0.02062 0.02123 0.02131 Eigenvalues --- 0.02161 0.02166 0.02170 0.02173 0.02187 Eigenvalues --- 0.02198 0.02202 0.02220 0.02223 0.02240 Eigenvalues --- 0.02247 0.02259 0.02298 0.02364 0.02437 Eigenvalues --- 0.02496 0.02555 0.02564 0.03937 0.04685 Eigenvalues --- 0.04792 0.05420 0.05490 0.05655 0.05692 Eigenvalues --- 0.05863 0.06348 0.07052 0.09074 0.12516 Eigenvalues --- 0.13704 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.16187 0.16777 Eigenvalues --- 0.16821 0.18080 0.19917 0.21509 0.21999 Eigenvalues --- 0.22277 0.22540 0.23317 0.23625 0.23842 Eigenvalues --- 0.23909 0.24482 0.24631 0.24690 0.24800 Eigenvalues --- 0.24998 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.26486 0.27107 0.28291 0.29222 0.29412 Eigenvalues --- 0.29531 0.31551 0.32414 0.32966 0.34347 Eigenvalues --- 0.34434 0.34454 0.34492 0.34724 0.35179 Eigenvalues --- 0.35260 0.35335 0.35346 0.35396 0.35457 Eigenvalues --- 0.35511 0.35566 0.35877 0.35882 0.35929 Eigenvalues --- 0.36127 0.39134 0.41005 0.41517 0.42212 Eigenvalues --- 0.42567 0.42950 0.44013 0.45241 0.45577 Eigenvalues --- 0.46548 0.46900 0.47212 0.47308 0.47430 Eigenvalues --- 0.47644 0.47872 0.48164 0.49592 0.51900 Eigenvalues --- 0.52263 0.52917 0.55420 0.55893 0.59526 Eigenvalues --- 0.61235 0.65067 1.25791 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-7.05449777D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.22967 0.32075 0.44958 Iteration 1 RMS(Cart)= 0.02077669 RMS(Int)= 0.00005705 Iteration 2 RMS(Cart)= 0.00014067 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30892 -0.00009 0.00133 -0.00166 -0.00033 3.30858 R2 3.23851 0.00001 0.00142 -0.00160 -0.00018 3.23833 R3 2.56075 0.00012 0.00145 -0.00157 -0.00011 2.56063 R4 2.53448 -0.00005 -0.00205 0.00232 0.00026 2.53475 R5 2.65995 -0.00042 -0.00226 0.00210 -0.00016 2.65979 R6 1.84528 -0.00028 -0.00017 0.00001 -0.00016 1.84512 R7 2.55289 -0.00089 -0.00082 0.00008 -0.00074 2.55215 R8 2.72836 -0.00017 -0.00098 0.00107 0.00009 2.72845 R9 2.53550 0.00037 0.00161 -0.00142 0.00019 2.53569 R10 2.44962 -0.00018 -0.00163 0.00171 0.00008 2.44970 R11 2.59966 -0.00052 -0.00119 0.00077 -0.00042 2.59924 R12 2.50133 0.00021 0.00044 -0.00028 0.00017 2.50150 R13 2.49990 -0.00085 -0.00244 0.00202 -0.00043 2.49947 R14 2.55768 -0.00026 -0.00112 0.00091 -0.00021 2.55747 R15 2.19817 -0.00021 -0.00043 0.00040 -0.00003 2.19814 R16 2.94376 -0.00071 -0.00050 -0.00078 -0.00128 2.94248 R17 2.92835 0.00017 -0.00012 0.00020 0.00008 2.92843 R18 2.89492 0.00008 -0.00031 0.00051 0.00020 2.89512 R19 2.89113 -0.00020 -0.00037 0.00008 -0.00029 2.89084 R20 2.83911 -0.00018 -0.00062 0.00034 -0.00028 2.83882 R21 2.06914 0.00034 0.00106 -0.00084 0.00022 2.06936 R22 2.06468 0.00006 0.00025 -0.00020 0.00006 2.06473 R23 2.05777 -0.00018 0.00013 -0.00024 -0.00011 2.05766 R24 2.63566 0.00033 -0.00046 0.00087 0.00041 2.63608 R25 2.63847 -0.00044 -0.00063 0.00025 -0.00037 2.63810 R26 2.06150 0.00003 -0.00013 0.00023 0.00010 2.06161 R27 2.06579 0.00004 0.00017 -0.00016 0.00001 2.06580 R28 2.06563 0.00005 0.00012 -0.00006 0.00006 2.06569 R29 2.61828 0.00007 -0.00022 0.00035 0.00013 2.61841 R30 2.62972 0.00004 -0.00034 0.00043 0.00009 2.62981 R31 2.04917 0.00009 0.00024 -0.00019 0.00005 2.04922 R32 2.59469 0.00017 0.00000 0.00019 0.00019 2.59488 R33 2.77403 -0.00016 -0.00027 0.00005 -0.00022 2.77381 R34 2.62493 -0.00024 0.00008 -0.00036 -0.00028 2.62465 R35 2.04823 -0.00006 -0.00015 0.00008 -0.00007 2.04815 R36 2.62332 -0.00024 -0.00004 -0.00024 -0.00028 2.62304 R37 2.04973 -0.00008 -0.00010 -0.00000 -0.00011 2.04962 R38 2.04245 -0.00006 0.00010 -0.00022 -0.00011 2.04234 R39 2.04316 -0.00010 -0.00024 0.00011 -0.00012 2.04304 R40 2.65157 -0.00020 -0.00107 0.00099 -0.00008 2.65148 R41 2.65260 -0.00061 -0.00100 0.00038 -0.00062 2.65198 R42 2.04309 -0.00012 -0.00018 0.00001 -0.00017 2.04292 R43 2.61864 0.00016 0.00005 0.00014 0.00019 2.61883 R44 2.05129 0.00005 0.00049 -0.00049 -0.00000 2.05129 R45 2.61948 0.00027 0.00019 0.00010 0.00029 2.61976 R46 2.04990 0.00013 0.00045 -0.00031 0.00014 2.05004 R47 2.65166 -0.00037 -0.00084 0.00051 -0.00033 2.65133 R48 2.05096 -0.00003 0.00011 -0.00017 -0.00006 2.05090 R49 2.64989 -0.00021 -0.00060 0.00044 -0.00016 2.64972 R50 2.05118 -0.00006 0.00010 -0.00021 -0.00011 2.05107 R51 2.70032 0.00028 0.00089 -0.00065 0.00024 2.70056 A1 1.56104 -0.00027 -0.00133 0.00103 -0.00030 1.56074 A2 1.86328 -0.00063 -0.00022 -0.00155 -0.00177 1.86152 A3 2.09087 -0.00055 -0.00102 0.00027 -0.00075 2.09012 A4 1.91179 0.00024 -0.00060 0.00093 0.00032 1.91211 A5 2.26801 0.00030 0.00144 -0.00130 0.00014 2.26815 A6 1.95714 -0.00008 0.00084 -0.00126 -0.00043 1.95672 A7 1.79151 -0.00087 -0.00149 -0.00018 -0.00167 1.78984 A8 1.79174 -0.00088 -0.00157 -0.00057 -0.00215 1.78960 A9 1.88042 0.00040 -0.00055 -0.00031 -0.00086 1.87957 A10 1.90181 -0.00045 -0.00127 -0.00038 -0.00165 1.90016 A11 1.93760 -0.00041 -0.00067 -0.00041 -0.00107 1.93652 A12 1.92176 -0.00026 0.00069 -0.00072 -0.00003 1.92173 A13 1.90716 -0.00033 -0.00170 0.00262 0.00092 1.90808 A14 1.91486 0.00104 0.00343 -0.00081 0.00261 1.91748 A15 1.94036 0.00006 -0.00167 0.00164 -0.00002 1.94034 A16 1.94536 -0.00018 -0.00131 0.00022 -0.00108 1.94428 A17 1.85695 -0.00003 0.00008 0.00020 0.00027 1.85723 A18 1.92553 0.00000 -0.00063 0.00025 -0.00038 1.92516 A19 1.90933 0.00006 0.00249 -0.00162 0.00087 1.91020 A20 1.88394 0.00008 0.00125 -0.00083 0.00042 1.88436 A21 1.91804 -0.00011 0.00081 -0.00116 -0.00034 1.91769 A22 1.90276 -0.00006 0.00005 -0.00071 -0.00067 1.90209 A23 1.88292 0.00018 0.00147 -0.00046 0.00101 1.88393 A24 1.89760 -0.00016 -0.00293 0.00205 -0.00088 1.89672 A25 1.95455 0.00020 0.00044 0.00057 0.00101 1.95556 A26 1.90740 -0.00005 0.00019 -0.00035 -0.00015 1.90725 A27 2.14311 0.00114 0.00218 -0.00078 0.00141 2.14452 A28 2.10568 -0.00100 -0.00203 0.00087 -0.00115 2.10453 A29 2.03434 -0.00014 -0.00011 -0.00012 -0.00023 2.03411 A30 1.92051 -0.00015 -0.00317 0.00306 -0.00011 1.92040 A31 1.92882 -0.00002 0.00012 -0.00012 0.00000 1.92882 A32 1.92327 0.00006 0.00077 -0.00063 0.00014 1.92341 A33 1.89921 0.00007 0.00097 -0.00097 -0.00000 1.89920 A34 1.89699 0.00002 0.00056 -0.00071 -0.00015 1.89684 A35 1.89443 0.00002 0.00081 -0.00070 0.00012 1.89455 A36 1.98305 0.00028 0.00046 0.00005 0.00052 1.98357 A37 2.12157 -0.00008 0.00073 -0.00108 -0.00034 2.12123 A38 2.17849 -0.00020 -0.00128 0.00109 -0.00018 2.17831 A39 2.08137 0.00048 0.00043 0.00030 0.00073 2.08210 A40 2.04574 -0.00040 -0.00033 -0.00031 -0.00064 2.04509 A41 2.15604 -0.00008 -0.00008 0.00000 -0.00008 2.15596 A42 2.13183 0.00014 -0.00003 0.00026 0.00023 2.13206 A43 2.05535 -0.00020 -0.00266 0.00271 0.00004 2.05539 A44 2.09599 0.00005 0.00270 -0.00297 -0.00027 2.09571 A45 2.00172 0.00001 -0.00055 0.00064 0.00009 2.00181 A46 2.07389 -0.00034 -0.00177 0.00124 -0.00053 2.07336 A47 2.20747 0.00034 0.00231 -0.00189 0.00042 2.20789 A48 2.04889 0.00009 0.00074 -0.00065 0.00009 2.04897 A49 2.11207 -0.00001 0.00030 -0.00034 -0.00004 2.11203 A50 2.12223 -0.00008 -0.00104 0.00099 -0.00005 2.12218 A51 2.06727 0.00006 0.00081 -0.00083 -0.00002 2.06725 A52 2.12317 -0.00001 0.00075 -0.00084 -0.00008 2.12309 A53 2.09275 -0.00006 -0.00156 0.00166 0.00010 2.09285 A54 1.92667 0.00045 0.00143 -0.00034 0.00109 1.92776 A55 2.14061 -0.00010 -0.00042 0.00033 -0.00008 2.14052 A56 2.21588 -0.00035 -0.00100 -0.00001 -0.00101 2.21488 A57 1.92181 0.00006 0.00058 -0.00046 0.00012 1.92193 A58 2.11054 -0.00007 0.00059 -0.00092 -0.00033 2.11021 A59 2.25077 0.00001 -0.00118 0.00139 0.00021 2.25098 A60 2.06931 0.00000 0.00050 -0.00055 -0.00005 2.06926 A61 2.08587 0.00007 0.00083 -0.00079 0.00004 2.08591 A62 2.12801 -0.00007 -0.00133 0.00134 0.00001 2.12801 A63 2.12472 0.00040 0.00181 -0.00115 0.00066 2.12539 A64 2.08173 -0.00030 -0.00175 0.00131 -0.00044 2.08129 A65 2.07673 -0.00009 -0.00007 -0.00016 -0.00022 2.07651 A66 2.00284 0.00107 0.00222 0.00014 0.00236 2.00520 A67 2.12306 -0.00047 -0.00072 -0.00031 -0.00103 2.12204 A68 2.15726 -0.00059 -0.00150 0.00017 -0.00133 2.15593 A69 2.10770 0.00007 0.00013 0.00000 0.00014 2.10784 A70 2.09886 -0.00006 -0.00088 0.00084 -0.00004 2.09882 A71 2.07654 -0.00001 0.00073 -0.00083 -0.00010 2.07645 A72 2.10729 -0.00001 -0.00086 0.00094 0.00008 2.10738 A73 2.07251 -0.00014 -0.00210 0.00192 -0.00018 2.07232 A74 2.10338 0.00015 0.00296 -0.00286 0.00010 2.10348 A75 2.08958 0.00012 0.00098 -0.00083 0.00014 2.08972 A76 2.10259 0.00007 0.00123 -0.00111 0.00011 2.10270 A77 2.09100 -0.00019 -0.00220 0.00195 -0.00026 2.09074 A78 2.08978 0.00021 0.00183 -0.00160 0.00023 2.09002 A79 2.10275 -0.00002 0.00038 -0.00039 -0.00001 2.10274 A80 2.09065 -0.00019 -0.00222 0.00199 -0.00022 2.09043 A81 2.09524 -0.00030 -0.00203 0.00165 -0.00037 2.09487 A82 2.09275 0.00013 0.00063 -0.00042 0.00020 2.09295 A83 2.09519 0.00017 0.00140 -0.00123 0.00017 2.09536 A84 3.14105 -0.00002 -0.00049 0.00013 -0.00036 3.14069 A85 3.14098 -0.00001 -0.00018 0.00012 -0.00006 3.14092 D1 0.00541 -0.00000 -0.00039 0.00073 0.00034 0.00575 D2 -3.12413 0.00005 0.00514 -0.00399 0.00114 -3.12299 D3 -0.00439 -0.00002 0.00003 -0.00113 -0.00109 -0.00548 D4 3.12547 -0.00003 -0.00066 -0.00010 -0.00077 3.12470 D5 -2.84069 -0.00013 0.00379 -0.00422 -0.00043 -2.84112 D6 -0.75594 -0.00047 0.00359 -0.00547 -0.00188 -0.75781 D7 1.35485 0.00027 0.00660 -0.00698 -0.00038 1.35447 D8 3.00269 0.00005 -0.00014 0.00059 0.00045 3.00314 D9 0.01405 0.00007 0.00078 0.00134 0.00212 0.01616 D10 -1.02329 0.00026 0.00096 0.00394 0.00490 -1.01839 D11 1.05485 -0.00004 -0.00210 0.00531 0.00321 1.05807 D12 3.12440 -0.00003 -0.00100 0.00424 0.00323 3.12763 D13 1.92990 0.00021 -0.00045 0.00328 0.00283 1.93274 D14 -2.27514 -0.00009 -0.00351 0.00466 0.00115 -2.27399 D15 -0.20559 -0.00008 -0.00242 0.00358 0.00116 -0.20443 D16 -0.02156 -0.00008 -0.00072 -0.00145 -0.00217 -0.02373 D17 3.12709 -0.00011 -0.00327 0.00186 -0.00141 3.12568 D18 -2.98983 0.00004 0.00064 -0.00082 -0.00018 -2.99001 D19 0.15882 0.00001 -0.00191 0.00249 0.00058 0.15940 D20 -0.00479 0.00003 0.00063 -0.00009 0.00054 -0.00426 D21 3.12430 -0.00003 -0.00509 0.00479 -0.00030 3.12399 D22 0.00131 -0.00004 -0.00061 -0.00082 -0.00144 -0.00013 D23 -3.12578 -0.00001 0.00048 -0.00074 -0.00026 -3.12604 D24 -0.00240 -0.00005 -0.00066 -0.00082 -0.00149 -0.00389 D25 3.13152 -0.00004 -0.00101 0.00023 -0.00078 3.13075 D26 0.01856 0.00003 0.00027 0.00086 0.00113 0.01969 D27 -3.13047 0.00006 0.00296 -0.00262 0.00034 -3.13013 D28 -0.00997 0.00001 0.00026 0.00001 0.00027 -0.00971 D29 3.13945 -0.00001 0.00061 -0.00107 -0.00046 3.13899 D30 -0.92621 0.00011 0.01034 0.00544 0.01579 -0.91043 D31 1.22998 0.00003 0.00737 0.00713 0.01450 1.24448 D32 -3.00363 0.00002 0.00822 0.00637 0.01458 -2.98904 D33 -2.99824 0.00057 0.01181 0.00648 0.01830 -2.97994 D34 -0.84205 0.00049 0.00884 0.00817 0.01701 -0.82504 D35 1.20753 0.00048 0.00969 0.00741 0.01710 1.22463 D36 1.18064 -0.00034 0.00823 0.00628 0.01451 1.19515 D37 -2.94635 -0.00042 0.00526 0.00796 0.01322 -2.93313 D38 -0.89678 -0.00043 0.00610 0.00721 0.01331 -0.88347 D39 1.25093 -0.00033 -0.00886 -0.00223 -0.01109 1.23984 D40 -0.83038 -0.00010 -0.00763 -0.00191 -0.00954 -0.83992 D41 -2.93981 -0.00005 -0.00618 -0.00322 -0.00940 -2.94920 D42 -2.97338 -0.00028 -0.00988 -0.00325 -0.01313 -2.98651 D43 1.22850 -0.00004 -0.00865 -0.00293 -0.01158 1.21691 D44 -0.88093 0.00000 -0.00720 -0.00424 -0.01144 -0.89237 D45 -0.87372 -0.00019 -0.00937 -0.00098 -0.01035 -0.88407 D46 -2.95502 0.00005 -0.00814 -0.00066 -0.00880 -2.96383 D47 1.21873 0.00009 -0.00669 -0.00197 -0.00866 1.21008 D48 -3.03169 -0.00024 -0.01441 -0.00034 -0.01476 -3.04644 D49 0.09841 -0.00009 -0.00886 -0.00344 -0.01230 0.08611 D50 1.17990 -0.00027 -0.01227 -0.00136 -0.01363 1.16627 D51 -1.97319 -0.00012 -0.00672 -0.00445 -0.01117 -1.98436 D52 -0.92861 -0.00039 -0.01418 -0.00161 -0.01579 -0.94441 D53 2.20148 -0.00023 -0.00863 -0.00470 -0.01333 2.18815 D54 1.11869 -0.00008 -0.00043 -0.00252 -0.00295 1.11573 D55 -0.97919 -0.00006 0.00033 -0.00321 -0.00288 -0.98207 D56 -3.07290 -0.00011 -0.00126 -0.00186 -0.00312 -3.07602 D57 -1.04878 0.00010 0.00288 -0.00416 -0.00127 -1.05006 D58 3.13652 0.00012 0.00365 -0.00484 -0.00120 3.13533 D59 1.04281 0.00007 0.00206 -0.00349 -0.00144 1.04138 D60 -3.11874 -0.00004 0.00020 -0.00230 -0.00210 -3.12083 D61 1.06657 -0.00002 0.00096 -0.00298 -0.00202 1.06455 D62 -1.02714 -0.00007 -0.00063 -0.00163 -0.00226 -1.02940 D63 1.89100 -0.00007 -0.00037 -0.00207 -0.00244 1.88856 D64 -1.23715 -0.00001 0.00578 -0.00732 -0.00155 -1.23869 D65 -2.22759 -0.00011 -0.00390 0.00039 -0.00352 -2.23111 D66 0.92744 -0.00005 0.00224 -0.00486 -0.00262 0.92482 D67 -0.14219 0.00002 -0.00048 -0.00194 -0.00242 -0.14461 D68 3.01285 0.00007 0.00567 -0.00719 -0.00153 3.01132 D69 -0.00310 -0.00012 0.00061 -0.00129 -0.00068 -0.00378 D70 3.12806 0.00004 0.00304 -0.00229 0.00074 3.12880 D71 -3.13363 -0.00026 -0.00472 0.00168 -0.00304 -3.13668 D72 -0.00247 -0.00010 -0.00230 0.00068 -0.00162 -0.00410 D73 -3.13074 -0.00004 -0.00298 0.00261 -0.00038 -3.13112 D74 0.01824 -0.00010 -0.00369 0.00291 -0.00078 0.01745 D75 0.00005 0.00011 0.00225 -0.00030 0.00194 0.00199 D76 -3.13416 0.00005 0.00154 -0.00000 0.00154 -3.13263 D77 3.13395 0.00018 0.00311 -0.00142 0.00168 3.13563 D78 -0.00436 0.00014 0.00252 -0.00123 0.00129 -0.00307 D79 0.00260 0.00002 0.00073 -0.00045 0.00028 0.00288 D80 -3.13571 -0.00002 0.00014 -0.00025 -0.00011 -3.13583 D81 0.00209 -0.00005 -0.00066 -0.00028 -0.00093 0.00115 D82 -3.14037 -0.00005 -0.00112 0.00053 -0.00059 -3.14096 D83 3.13613 0.00001 0.00005 -0.00056 -0.00052 3.13561 D84 -0.00633 0.00002 -0.00041 0.00024 -0.00017 -0.00650 D85 0.00278 0.00004 0.00031 0.00135 0.00166 0.00444 D86 -3.12586 0.00005 0.00106 0.00024 0.00130 -3.12456 D87 3.12858 0.00000 -0.00093 0.00129 0.00036 3.12894 D88 -0.00007 0.00001 -0.00018 0.00018 0.00000 -0.00007 D89 -2.95438 -0.00002 0.00008 -0.00101 -0.00093 -2.95530 D90 0.19042 -0.00003 0.00038 -0.00185 -0.00147 0.18895 D91 0.20360 0.00002 0.00136 -0.00094 0.00042 0.20402 D92 -2.93479 0.00000 0.00166 -0.00178 -0.00013 -2.93491 D93 -3.14093 -0.00002 -0.00043 0.00001 -0.00041 -3.14135 D94 -0.00028 0.00005 0.00102 -0.00018 0.00084 0.00056 D95 -0.00264 0.00002 0.00017 -0.00019 -0.00002 -0.00266 D96 3.13801 0.00009 0.00161 -0.00038 0.00123 3.13925 D97 3.13868 0.00004 0.00041 0.00033 0.00074 3.13942 D98 -0.00197 -0.00003 -0.00105 0.00053 -0.00052 -0.00250 D99 -0.00207 0.00003 0.00086 -0.00045 0.00040 -0.00166 D100 3.14047 -0.00004 -0.00060 -0.00026 -0.00086 3.13961 D101 -3.12944 -0.00001 0.00074 -0.00116 -0.00041 -3.12985 D102 0.02598 0.00001 0.00181 -0.00198 -0.00017 0.02581 D103 0.00896 0.00001 0.00044 -0.00031 0.00013 0.00909 D104 -3.11881 0.00002 0.00151 -0.00114 0.00037 -3.11844 D105 3.13117 0.00001 -0.00094 0.00130 0.00036 3.13152 D106 -0.00687 -0.00000 -0.00146 0.00168 0.00022 -0.00665 D107 -0.00731 -0.00001 -0.00066 0.00049 -0.00017 -0.00748 D108 3.13783 -0.00002 -0.00117 0.00086 -0.00031 3.13753 D109 -0.00444 -0.00000 0.00011 -0.00016 -0.00005 -0.00449 D110 -3.13946 0.00001 0.00036 -0.00019 0.00017 -3.13929 D111 3.12350 -0.00002 -0.00096 0.00067 -0.00029 3.12321 D112 -0.01152 -0.00001 -0.00071 0.00063 -0.00007 -0.01159 D113 0.00119 0.00001 0.00032 -0.00019 0.00013 0.00131 D114 -3.13798 -0.00001 -0.00005 -0.00009 -0.00014 -3.13812 D115 3.13916 0.00002 0.00083 -0.00056 0.00027 3.13943 D116 -0.00000 0.00000 0.00046 -0.00046 0.00000 -0.00000 D117 -0.00182 -0.00000 -0.00045 0.00046 0.00000 -0.00182 D118 -3.14085 0.00001 -0.00008 0.00041 0.00033 -3.14052 D119 3.13324 -0.00001 -0.00069 0.00048 -0.00021 3.13303 D120 -0.00579 0.00000 -0.00031 0.00043 0.00012 -0.00567 D121 0.00344 -0.00000 0.00024 -0.00029 -0.00004 0.00340 D122 -3.14072 -0.00001 -0.00014 -0.00023 -0.00037 -3.14109 D123 -3.14056 0.00001 0.00061 -0.00038 0.00023 -3.14034 D124 -0.00154 -0.00000 0.00023 -0.00033 -0.00010 -0.00164 Item Value Threshold Converged? Maximum Force 0.001142 0.000002 NO RMS Force 0.000259 0.000001 NO Maximum Displacement 0.079069 0.000006 NO RMS Displacement 0.020780 0.000004 NO Predicted change in Energy=-3.491672D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746035 -1.670043 2.616159 2 9 0 -3.548630 -0.970905 1.773064 3 9 0 -6.973152 -0.889819 -1.424341 4 8 0 -0.779452 0.246373 -1.237222 5 7 0 -2.101060 1.983274 0.739548 6 7 0 1.548423 -1.079010 0.255306 7 7 0 -1.824824 2.686706 -0.379750 8 7 0 -3.683881 3.489788 0.615629 9 7 0 8.594495 0.989163 -1.708082 10 6 0 -1.494976 -0.229623 -0.122545 11 6 0 -0.878158 -1.599783 0.285787 12 6 0 -1.349528 0.787093 1.037873 13 6 0 -2.976138 -0.421890 -0.463593 14 6 0 -0.801004 -2.549601 -0.910906 15 6 0 0.480641 -1.427119 0.902698 16 6 0 -3.932028 -0.778468 0.487733 17 6 0 -3.434945 -0.232219 -1.768353 18 6 0 2.644269 -0.977914 1.080403 19 6 0 -5.277006 -0.941603 0.197359 20 6 0 -4.774653 -0.385996 -2.112124 21 6 0 -3.217933 2.463346 1.307549 22 6 0 2.395939 -1.259947 2.401136 23 6 0 -5.676250 -0.738352 -1.117306 24 6 0 3.930487 -0.572291 0.501046 25 6 0 -2.801844 3.579440 -0.406890 26 6 0 5.128132 -0.659630 1.226801 27 6 0 3.966092 -0.080525 -0.812855 28 6 0 6.329095 -0.257822 0.663997 29 6 0 5.162057 0.322503 -1.386543 30 6 0 6.351247 0.237450 -0.648516 31 6 0 7.587678 0.651674 -1.233247 32 1 0 -1.542697 -2.024061 1.045739 33 1 0 -0.293846 1.047905 1.144215 34 1 0 -1.717551 0.386232 1.981009 35 1 0 -0.124354 -2.145838 -1.665429 36 1 0 -1.789344 -2.682712 -1.358673 37 1 0 -0.428461 -3.527074 -0.593645 38 1 0 -0.976837 1.199823 -1.310176 39 1 0 -2.707038 0.037147 -2.525658 40 1 0 -5.986032 -1.214545 0.970331 41 1 0 -5.121951 -0.237107 -3.128784 42 1 0 -3.639582 2.044048 2.210012 43 1 0 3.076773 -1.238457 3.240689 44 1 0 -2.869864 4.320723 -1.190839 45 1 0 5.127743 -1.057002 2.236947 46 1 0 3.038394 -0.018253 -1.371748 47 1 0 7.252974 -0.329453 1.228947 48 1 0 5.184138 0.705193 -2.401976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432127 0.000000 3 F 8.747585 4.685864 0.000000 4 O 4.565995 4.267544 6.299830 0.000000 5 N 4.997434 3.448302 6.055936 2.944672 0.000000 6 N 2.562572 5.319326 8.687592 3.066477 4.788612 7 N 5.879290 4.580855 6.355154 2.789854 1.350537 8 N 7.088733 4.610393 5.844804 4.731649 2.188666 9 N 9.347126 12.783416 15.683199 9.415112 11.016989 10 C 3.820660 2.891423 5.669298 1.407498 2.451012 11 C 2.841404 3.120721 6.370050 2.395328 3.813095 12 C 3.594425 2.909830 6.363935 2.406953 1.443831 13 C 4.989723 2.373141 4.137404 2.422913 2.828096 14 C 3.950588 4.152761 6.412012 2.815034 4.996109 15 C 1.750827 4.147372 7.827058 2.994607 4.280489 16 C 5.216261 1.355028 3.594003 3.736911 3.323112 17 C 6.226707 3.619422 3.615202 2.750053 3.602392 18 C 2.537890 6.231519 9.938626 4.311859 5.603835 19 C 6.531328 2.339015 2.347233 4.867987 4.351496 20 C 7.381290 4.115816 2.358025 4.138475 4.570949 21 C 5.874557 3.481400 5.727879 4.163775 1.341827 22 C 1.713650 5.984641 10.126754 5.058632 5.788122 23 C 7.486826 3.596538 1.341330 4.996268 4.861805 24 C 3.977374 7.596981 11.076881 5.086778 6.554949 25 C 7.020210 5.100541 6.197522 3.986083 2.086424 26 C 4.706806 8.699511 12.390424 6.464658 7.712560 27 C 4.965226 7.996924 10.986170 4.775682 6.593903 28 C 6.080778 9.965338 13.479998 7.375655 8.723286 29 C 6.284354 9.355858 12.195673 5.943872 7.747985 30 C 6.761290 10.263125 13.394486 7.154965 8.741632 31 C 8.186353 11.648520 14.643445 8.376942 9.976809 32 H 2.798186 2.379477 6.072697 3.308977 4.057618 33 H 3.261168 3.881322 7.413864 2.559201 2.074775 34 H 3.271229 2.288648 6.391092 3.355086 2.058847 35 H 4.394993 4.992932 6.967190 2.516980 5.171156 36 H 4.822130 3.979089 5.485494 3.100673 5.125537 37 H 3.889839 4.676619 7.104798 3.843994 5.910916 38 H 5.159509 4.564268 6.351017 0.976396 2.465571 39 H 6.424679 4.494826 4.502432 2.327966 3.849181 40 H 6.945283 2.577726 2.610423 5.840894 5.037095 41 H 8.336123 5.200184 2.599635 4.761203 5.387010 42 H 5.761342 3.047808 5.738360 4.826531 2.129087 43 H 2.451254 6.791279 11.085353 6.093183 6.591298 44 H 7.966005 6.103013 6.636357 4.579553 3.127478 45 H 4.440606 8.689191 12.643759 6.975930 7.983801 46 H 4.887405 7.361132 10.049550 3.829370 5.905732 47 H 6.786883 10.834305 14.482285 8.422198 9.648117 48 H 7.107756 9.823518 12.300388 6.093569 8.035968 6 7 8 9 10 6 N 0.000000 7 N 5.095361 0.000000 8 N 6.955627 2.256504 0.000000 9 N 7.601274 10.639940 12.744068 0.000000 10 C 3.182217 2.946172 4.378381 10.285757 0.000000 11 C 2.482022 4.439945 5.821049 10.020445 1.557093 12 C 3.534526 2.417456 3.596116 10.318174 1.549657 13 C 4.628205 3.316011 4.119083 11.722602 1.532032 14 C 3.007075 5.361832 6.864073 10.071432 2.546646 15 C 1.296324 4.887065 6.449932 8.859414 2.527486 16 C 5.493605 4.147321 4.277376 12.839778 2.571554 17 C 5.444833 3.611209 4.427039 12.091437 2.544046 18 C 1.375458 5.961064 7.760274 6.859317 4.374971 19 C 6.827058 5.041354 4.727602 14.134253 3.861736 20 C 6.787215 4.598272 4.863344 13.445759 3.839161 21 C 6.031058 2.199459 1.322665 12.280094 3.502261 22 C 2.314219 6.412819 7.919105 7.769574 4.750764 23 C 7.361795 5.206582 4.984954 14.387060 4.327980 24 C 2.447730 6.672366 8.630887 5.391786 5.471923 25 C 6.408157 1.323737 1.353356 11.759217 4.037043 26 C 3.732827 7.881787 9.759240 4.831949 6.772828 27 C 2.825431 6.432717 8.562113 4.834024 5.506543 28 C 4.867874 8.731898 10.691426 3.509098 7.863557 29 C 4.209305 7.444433 9.606820 3.511333 6.798427 30 C 5.061332 8.539276 10.624479 2.592280 7.877692 31 C 6.456288 9.667730 11.769506 1.163206 9.192657 32 H 3.327601 4.929802 5.930615 10.928208 2.141769 33 H 2.950912 2.711463 4.211238 9.334970 2.163209 34 H 3.973861 3.298011 3.919538 10.968647 2.203124 35 H 2.761436 5.281861 7.045122 9.265440 2.816199 36 H 4.039490 5.458040 6.751807 11.019477 2.762664 37 H 3.259111 6.372334 7.829205 10.151458 3.497509 38 H 3.744430 1.948229 4.034941 9.581916 1.929314 39 H 5.204662 3.521844 4.768924 11.370990 2.704665 40 H 7.569521 5.861581 5.249425 14.987395 4.725890 41 H 7.526935 5.193931 5.475255 13.844242 4.710889 42 H 6.363157 3.226953 2.152716 12.889410 3.899967 43 H 3.357646 7.248458 8.657579 7.739372 5.764545 44 H 7.125287 2.102376 2.148582 11.949827 4.872086 45 H 4.091322 8.318692 10.047223 5.636348 7.078995 46 H 2.447963 5.652588 7.838686 5.656701 4.707083 47 H 5.835384 9.700079 11.600756 3.487774 8.852294 48 H 4.843857 7.559189 9.772496 3.491799 7.119007 11 12 13 14 15 11 C 0.000000 12 C 2.546566 0.000000 13 C 2.520025 2.522281 0.000000 14 C 1.529765 3.902838 3.075459 0.000000 15 C 1.502241 2.875853 3.850528 2.488321 0.000000 16 C 3.168826 3.069681 1.394953 3.859587 4.479352 17 C 3.553433 3.641821 1.396022 3.611526 4.888161 18 C 3.664100 4.366632 5.855089 4.278483 2.216901 19 C 4.448695 4.372635 2.449684 4.883493 5.820973 20 C 4.733490 4.798968 2.440000 4.681239 6.147455 21 C 4.798705 2.524577 3.394112 5.991054 5.383222 22 C 3.912787 4.480780 6.145586 4.780510 2.437546 23 C 5.072713 5.068758 2.796085 5.204925 6.516297 24 C 4.921905 5.478565 6.975287 5.318870 3.576799 25 C 5.568188 3.463201 4.005526 6.467034 6.128243 26 C 6.151822 6.639939 8.282098 6.580003 4.721573 27 C 5.194412 5.695066 6.959387 5.369465 4.111545 28 C 7.340872 7.758407 9.374739 7.653161 5.968973 29 C 6.555614 6.963790 8.224122 6.635760 5.497040 30 C 7.517490 7.902402 9.352489 7.680573 6.296116 31 C 8.890833 9.222255 10.646085 8.984546 7.706726 32 H 1.095057 2.817794 2.626745 2.157489 2.114402 33 H 2.844042 1.092610 3.455435 4.174060 2.604594 34 H 2.742738 1.088869 2.865865 4.221652 3.046809 35 H 2.161861 4.172647 3.542468 1.090956 2.734567 36 H 2.169619 4.239861 2.705728 1.093174 3.441387 37 H 2.165659 4.703430 4.018674 1.093114 2.734103 38 H 3.224071 2.413002 2.709956 3.774720 3.731204 39 H 3.732099 3.886387 2.129611 3.596060 4.904997 40 H 5.167919 5.050573 3.426937 5.675028 6.470520 41 H 5.614798 5.713247 3.426646 5.379330 7.004143 42 H 4.960404 2.863249 3.697184 6.236927 5.543854 43 H 4.950099 5.342976 7.143264 5.830265 3.498813 44 H 6.418700 4.445798 4.799225 7.180522 6.974703 45 H 6.338177 6.840578 8.565581 6.876545 4.848996 46 H 4.537405 5.070376 6.096086 4.621805 3.701366 47 H 8.283634 8.676763 10.368605 8.624070 6.868464 48 H 7.020572 7.384312 8.462728 6.974160 6.131110 16 17 18 19 20 16 C 0.000000 17 C 2.373900 0.000000 18 C 6.605961 6.754874 0.000000 19 C 1.385603 2.785756 7.970426 0.000000 20 C 2.761034 1.391633 8.098333 2.427915 0.000000 21 C 3.419267 4.095649 6.801418 4.131100 4.715537 22 C 6.628431 7.241552 1.373152 7.989497 8.517670 23 C 2.370669 2.388196 8.609202 1.388903 1.388055 24 C 7.865229 7.714623 1.467836 9.219900 9.090810 25 C 4.590101 4.096723 7.255458 5.189545 4.745996 26 C 9.091031 9.081846 2.508448 10.459740 10.454112 27 C 8.034858 7.464003 2.477286 9.337925 8.842060 28 C 10.275834 10.062477 3.777547 11.635587 11.446243 29 C 9.350263 8.623337 3.757148 10.633943 9.988325 30 C 10.395619 9.861247 4.267078 11.718445 11.239061 31 C 11.735020 11.070945 5.696124 13.041674 12.436897 32 H 2.751686 3.835416 4.315821 3.979514 4.806340 33 H 4.123466 4.470824 3.569389 5.448537 5.721664 34 H 2.913813 4.170088 4.658054 4.196936 5.166812 35 H 4.583033 3.825251 4.070493 5.609812 4.992180 36 H 3.409759 2.980060 5.339696 4.197199 3.841180 37 H 4.582488 4.612478 4.329240 5.551463 5.573288 38 H 3.984879 2.881486 4.854876 5.034860 4.193011 39 H 3.353558 1.084398 6.532267 3.870079 2.150603 40 H 2.154530 3.869548 8.634247 1.083836 3.414010 41 H 3.845541 2.167207 8.864549 3.403466 1.084611 42 H 3.319392 4.588099 7.063644 3.955508 5.086684 43 H 7.544113 8.276804 2.218508 8.895820 9.540660 44 H 5.472435 4.624080 7.977453 5.950925 5.160445 45 H 9.231293 9.489063 2.740710 10.603398 10.836148 46 H 7.254128 6.489006 2.662579 8.512376 7.856659 47 H 11.218523 11.100670 4.656471 12.587267 12.483179 48 H 9.677611 8.693033 4.627175 10.904312 10.022586 21 22 23 24 25 21 C 0.000000 22 C 6.824545 0.000000 23 C 4.708940 8.821096 0.000000 24 C 7.808038 2.537332 9.743513 0.000000 25 C 2.087605 7.636860 5.235478 7.961501 0.000000 26 C 8.911583 3.033863 11.056026 1.403104 9.139102 27 C 7.910601 3.766452 9.669550 1.403366 7.704876 28 C 9.948098 4.414932 12.146286 2.424616 9.962200 29 C 9.059005 4.949956 10.893429 2.424956 8.659738 30 C 10.017486 5.214120 12.076119 2.799509 9.747121 31 C 11.247179 6.619456 13.337069 4.228582 10.825749 32 H 4.797061 4.234835 4.839223 5.688591 5.924087 33 H 3.252758 3.760450 6.105363 4.569868 3.886470 34 H 2.649358 4.450530 5.151266 5.916874 4.132110 35 H 6.297096 4.865556 5.753695 4.859157 6.444508 36 H 5.969215 5.803191 4.352796 6.374081 6.414483 37 H 6.876106 4.699555 5.965776 5.378617 7.494689 38 H 3.670352 5.585690 5.087062 5.522929 3.131957 39 H 4.565187 7.210834 3.376548 7.320457 4.128681 40 H 4.615514 8.503335 2.163551 9.948371 5.917608 41 H 5.531617 9.388551 2.145819 9.758824 5.230452 42 H 1.080759 6.883344 4.791744 8.189734 3.147604 43 H 7.554053 1.081131 9.790692 2.945886 8.430605 44 H 3.132562 8.472004 5.785798 8.546861 1.081066 45 H 9.105325 2.744248 11.317192 2.163728 9.558495 46 H 7.244211 4.023581 8.748046 2.147124 6.926956 47 H 10.837241 5.082384 13.146746 3.409945 10.911222 48 H 9.351283 5.891156 11.030968 3.410446 8.718806 26 27 28 29 30 26 C 0.000000 27 C 2.417829 0.000000 28 C 1.385824 2.792187 0.000000 29 C 2.792007 1.386319 2.429705 0.000000 30 C 2.411966 2.411863 1.403024 1.402174 0.000000 31 C 3.717623 3.718701 2.451683 2.452650 1.429074 32 H 6.811345 6.130127 8.076536 7.508401 8.384467 33 H 5.685099 4.821883 6.767487 6.057872 6.930223 34 H 6.966063 6.350381 8.179110 7.659861 8.487759 35 H 6.177574 4.660917 7.116026 5.840944 6.974782 36 H 7.656959 6.339900 8.710932 7.573247 8.677609 37 H 6.512448 5.589172 7.611454 6.833873 7.754940 38 H 6.867639 5.130221 7.707057 6.201737 7.420565 39 H 8.715293 6.890442 9.587105 7.956234 9.252908 40 H 11.130964 10.174012 12.356031 11.497706 12.527467 41 H 11.145127 9.379795 12.062838 10.445543 11.747817 42 H 9.227643 8.455638 10.347139 9.662700 10.547590 43 H 2.932381 4.308470 4.263635 5.310016 5.293996 44 H 9.727119 8.139051 10.441472 8.974174 10.099313 45 H 1.085496 3.406499 2.134504 3.877356 3.390940 46 H 3.395707 1.084832 3.876901 2.150878 3.400506 47 H 2.150342 3.877436 1.085289 3.411417 2.158555 48 H 3.877358 2.150883 3.411527 1.085378 2.157672 31 32 33 34 35 31 C 0.000000 32 H 9.783511 0.000000 33 H 8.241829 3.317575 0.000000 34 H 9.848309 2.591296 1.779037 0.000000 35 H 8.215126 3.062182 4.257091 4.716585 0.000000 36 H 9.953010 2.505166 4.734814 4.536193 1.776098 37 H 9.062534 2.487599 4.895785 4.858452 1.774547 38 H 8.582384 4.032861 2.552173 3.470229 3.470790 39 H 10.393707 4.284758 4.507004 4.627201 3.489366 40 H 13.877469 4.517104 6.127797 4.669463 6.494137 41 H 12.880903 5.781947 6.574220 6.171586 5.546227 42 H 11.825655 4.722496 3.649955 2.548529 6.703061 43 H 6.628496 5.174406 4.580801 5.216508 5.927946 44 H 11.082594 6.857109 4.774901 5.183500 7.041269 45 H 4.584005 6.844629 5.917629 7.000463 6.633146 46 H 4.600432 5.554629 4.309360 5.832975 3.823068 47 H 2.671523 8.959301 7.671948 9.030400 8.130291 48 H 2.673162 8.036534 6.534619 8.182030 6.070500 36 37 38 39 40 36 H 0.000000 37 H 1.774886 0.000000 38 H 3.966938 4.812244 0.000000 39 H 3.098653 4.650619 2.413049 0.000000 40 H 5.019160 6.219358 6.010151 4.953835 0.000000 41 H 4.496726 6.267349 4.749112 2.504153 4.301717 42 H 6.204930 7.014926 4.493846 5.227223 4.202507 43 H 6.849752 5.676843 6.564095 8.266220 9.342887 44 H 7.088286 8.240450 3.652096 4.489686 6.709721 45 H 7.963511 6.707079 7.412236 9.233816 11.186829 46 H 5.514216 4.993631 4.196377 5.860423 9.399825 47 H 9.695211 8.517691 8.747321 10.650506 13.271079 48 H 7.822777 7.258334 6.276489 7.920369 11.824997 41 42 43 44 45 41 H 0.000000 42 H 5.991980 0.000000 43 H 10.430338 7.546295 0.000000 44 H 5.440712 4.164314 9.268517 0.000000 45 H 11.598255 9.299636 2.290611 10.228947 0.000000 46 H 8.350228 7.853500 4.771262 7.332595 4.297332 47 H 13.120103 11.191236 4.723774 11.399620 2.462112 48 H 10.374568 10.045945 6.329173 8.910997 4.962673 46 47 48 46 H 0.000000 47 H 4.962171 0.000000 48 H 2.487763 4.305134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2870667 0.0631431 0.0603130 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.2795866389 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.2252573747 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= -0.000956 -0.002291 0.001786 Rot= 1.000000 0.000018 -0.000033 -0.000055 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= 40914747. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3148. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3606 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3148. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3606 233. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25430711 A.U. after 10 cycles NFock= 10 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 -0.000153654 0.000006563 0.000025528 2 9 0.000120723 -0.000025726 0.000053780 3 9 0.000127808 0.000012825 0.000049366 4 8 0.000039307 -0.000319236 0.000145052 5 7 -0.000011360 -0.000178184 -0.000045763 6 7 0.000010849 0.000002203 0.000158254 7 7 -0.000009004 0.000107743 0.000159384 8 7 0.000101353 -0.000109758 -0.000062586 9 7 -0.000170220 -0.000053516 0.000075921 10 6 0.000032584 -0.000056583 -0.000084488 11 6 0.000051846 0.000166936 -0.000196438 12 6 -0.000039654 0.000130424 -0.000117902 13 6 0.000055997 -0.000003705 -0.000118715 14 6 -0.000013330 0.000077974 -0.000006774 15 6 0.000265098 -0.000212650 -0.000028462 16 6 0.000008269 0.000046557 -0.000044966 17 6 0.000075193 -0.000053264 0.000125015 18 6 -0.000065503 0.000136739 -0.000141856 19 6 0.000015952 0.000017659 -0.000078698 20 6 -0.000043592 -0.000047830 0.000092914 21 6 0.000099254 0.000390047 -0.000188276 22 6 0.000036287 -0.000068015 -0.000001035 23 6 -0.000167867 0.000002525 -0.000104763 24 6 0.000057371 0.000012896 -0.000085551 25 6 -0.000266443 -0.000066056 0.000197307 26 6 -0.000086812 0.000084639 -0.000203225 27 6 -0.000070661 -0.000081331 0.000188577 28 6 -0.000193110 0.000028420 -0.000159261 29 6 0.000108142 -0.000078957 0.000278917 30 6 0.000017668 0.000000155 0.000006720 31 6 0.000335754 0.000099144 -0.000136423 32 1 -0.000063673 -0.000061216 0.000104429 33 1 0.000013122 -0.000039929 -0.000034926 34 1 -0.000071131 -0.000047613 0.000021714 35 1 -0.000024902 0.000048419 0.000102199 36 1 -0.000100360 0.000038990 -0.000019629 37 1 -0.000000654 -0.000025893 0.000017125 38 1 0.000039947 0.000144335 -0.000008119 39 1 0.000074190 -0.000009392 0.000034242 40 1 0.000011628 0.000008114 -0.000033506 41 1 -0.000015271 -0.000001380 0.000045855 42 1 -0.000058051 0.000008015 0.000010462 43 1 -0.000020082 0.000014108 -0.000044051 44 1 -0.000018526 0.000014709 0.000022464 45 1 -0.000029020 -0.000044521 0.000047434 46 1 -0.000108642 -0.000047798 0.000035799 47 1 0.000042718 0.000030017 -0.000068361 48 1 0.000060460 0.000002401 0.000015316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390047 RMS 0.000105047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000344309 RMS 0.000091304 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= -2.89D-05 DEPred=-3.49D-05 R= 8.27D-01 TightC=F SS= 1.41D+00 RLast= 6.72D-02 DXNew= 2.5227D-01 2.0147D-01 Trust test= 8.27D-01 RLast= 6.72D-02 DXMaxT set to 2.01D-01 ITU= 1 0 -1 0 Eigenvalues --- 0.00242 0.00351 0.00406 0.00695 0.00750 Eigenvalues --- 0.01082 0.01192 0.01284 0.01445 0.01691 Eigenvalues --- 0.01694 0.01698 0.01752 0.01791 0.01801 Eigenvalues --- 0.01983 0.02055 0.02062 0.02124 0.02131 Eigenvalues --- 0.02150 0.02166 0.02169 0.02174 0.02188 Eigenvalues --- 0.02198 0.02202 0.02220 0.02223 0.02240 Eigenvalues --- 0.02246 0.02259 0.02329 0.02375 0.02447 Eigenvalues --- 0.02499 0.02564 0.02588 0.03962 0.04657 Eigenvalues --- 0.04821 0.05423 0.05517 0.05647 0.05693 Eigenvalues --- 0.05967 0.06357 0.07218 0.09116 0.12573 Eigenvalues --- 0.14528 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16030 0.16134 0.16812 Eigenvalues --- 0.17090 0.18449 0.19972 0.21808 0.22141 Eigenvalues --- 0.22423 0.22637 0.23301 0.23641 0.23874 Eigenvalues --- 0.24070 0.24237 0.24628 0.24773 0.24922 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25236 Eigenvalues --- 0.26004 0.26860 0.27970 0.29276 0.29439 Eigenvalues --- 0.29571 0.31960 0.32522 0.33153 0.34321 Eigenvalues --- 0.34446 0.34469 0.34497 0.34771 0.35261 Eigenvalues --- 0.35268 0.35328 0.35346 0.35384 0.35452 Eigenvalues --- 0.35507 0.35552 0.35881 0.35888 0.35913 Eigenvalues --- 0.36041 0.39234 0.41077 0.41536 0.42245 Eigenvalues --- 0.42844 0.43015 0.44103 0.45275 0.45604 Eigenvalues --- 0.46494 0.46638 0.47094 0.47355 0.47598 Eigenvalues --- 0.47678 0.47900 0.48059 0.49322 0.51793 Eigenvalues --- 0.52489 0.53020 0.55106 0.56219 0.59045 Eigenvalues --- 0.61242 0.65052 1.25957 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.43169423D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.33449 0.32140 0.18398 0.16013 Iteration 1 RMS(Cart)= 0.01215580 RMS(Int)= 0.00001339 Iteration 2 RMS(Cart)= 0.00004307 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30858 -0.00004 0.00076 -0.00081 -0.00005 3.30853 R2 3.23833 0.00012 0.00069 -0.00045 0.00025 3.23857 R3 2.56063 0.00009 0.00066 -0.00051 0.00015 2.56078 R4 2.53475 -0.00014 -0.00100 0.00081 -0.00019 2.53456 R5 2.65979 -0.00013 -0.00079 0.00048 -0.00030 2.65948 R6 1.84512 0.00013 0.00003 0.00006 0.00009 1.84521 R7 2.55215 -0.00007 0.00019 -0.00042 -0.00023 2.55191 R8 2.72845 0.00021 -0.00047 0.00070 0.00023 2.72868 R9 2.53569 0.00010 0.00050 -0.00029 0.00022 2.53590 R10 2.44970 -0.00016 -0.00070 0.00049 -0.00021 2.44949 R11 2.59924 -0.00023 -0.00018 -0.00022 -0.00039 2.59884 R12 2.50150 0.00010 0.00005 0.00009 0.00015 2.50165 R13 2.49947 -0.00021 -0.00067 0.00026 -0.00041 2.49906 R14 2.55747 -0.00030 -0.00029 -0.00011 -0.00039 2.55708 R15 2.19814 -0.00019 -0.00015 0.00004 -0.00011 2.19803 R16 2.94248 -0.00012 0.00068 -0.00118 -0.00050 2.94198 R17 2.92843 0.00008 -0.00007 0.00022 0.00015 2.92858 R18 2.89512 -0.00025 -0.00026 -0.00016 -0.00042 2.89470 R19 2.89084 -0.00017 0.00005 -0.00042 -0.00037 2.89047 R20 2.83882 0.00000 -0.00004 -0.00004 -0.00008 2.83874 R21 2.06936 0.00014 0.00029 0.00001 0.00031 2.06966 R22 2.06473 -0.00000 0.00006 -0.00004 0.00002 2.06476 R23 2.05766 0.00006 0.00010 -0.00003 0.00007 2.05774 R24 2.63608 -0.00014 -0.00046 0.00036 -0.00010 2.63598 R25 2.63810 -0.00022 0.00000 -0.00036 -0.00036 2.63774 R26 2.06161 -0.00007 -0.00013 0.00004 -0.00009 2.06152 R27 2.06580 0.00009 0.00006 0.00009 0.00015 2.06595 R28 2.06569 0.00003 0.00001 0.00006 0.00006 2.06575 R29 2.61841 0.00002 -0.00018 0.00021 0.00003 2.61844 R30 2.62981 0.00006 -0.00020 0.00026 0.00006 2.62987 R31 2.04922 0.00002 0.00007 -0.00001 0.00006 2.04927 R32 2.59488 0.00004 -0.00013 0.00022 0.00008 2.59497 R33 2.77381 -0.00005 0.00005 -0.00017 -0.00012 2.77368 R34 2.62465 -0.00003 0.00023 -0.00031 -0.00008 2.62457 R35 2.04815 -0.00003 -0.00001 -0.00006 -0.00007 2.04808 R36 2.62304 -0.00007 0.00018 -0.00031 -0.00013 2.62291 R37 2.04962 -0.00004 0.00003 -0.00012 -0.00008 2.04954 R38 2.04234 0.00003 0.00012 -0.00010 0.00002 2.04236 R39 2.04304 -0.00005 -0.00001 -0.00009 -0.00010 2.04294 R40 2.65148 -0.00017 -0.00037 0.00010 -0.00027 2.65122 R41 2.65198 -0.00029 0.00004 -0.00054 -0.00051 2.65147 R42 2.04292 -0.00000 0.00005 -0.00010 -0.00005 2.04287 R43 2.61883 0.00005 -0.00011 0.00020 0.00009 2.61891 R44 2.05129 0.00006 0.00020 -0.00008 0.00012 2.05141 R45 2.61976 0.00013 -0.00012 0.00033 0.00021 2.61997 R46 2.05004 0.00007 0.00008 0.00007 0.00016 2.05019 R47 2.65133 -0.00020 -0.00010 -0.00023 -0.00034 2.65099 R48 2.05090 -0.00000 0.00008 -0.00009 -0.00001 2.05089 R49 2.64972 -0.00014 -0.00013 -0.00010 -0.00022 2.64950 R50 2.05107 -0.00001 0.00011 -0.00015 -0.00003 2.05103 R51 2.70056 0.00018 0.00019 0.00014 0.00032 2.70088 A1 1.56074 -0.00012 -0.00031 0.00000 -0.00031 1.56042 A2 1.86152 0.00007 0.00109 -0.00121 -0.00012 1.86140 A3 2.09012 0.00027 0.00006 0.00032 0.00038 2.09051 A4 1.91211 -0.00022 -0.00044 0.00009 -0.00034 1.91176 A5 2.26815 -0.00005 0.00050 -0.00045 0.00005 2.26820 A6 1.95672 0.00007 0.00063 -0.00058 0.00005 1.95676 A7 1.78984 0.00002 0.00057 -0.00087 -0.00030 1.78954 A8 1.78960 -0.00005 0.00089 -0.00158 -0.00069 1.78891 A9 1.87957 -0.00014 0.00045 -0.00120 -0.00075 1.87882 A10 1.90016 0.00003 0.00057 -0.00045 0.00012 1.90028 A11 1.93652 0.00013 0.00032 -0.00026 0.00006 1.93658 A12 1.92173 0.00024 0.00030 0.00050 0.00080 1.92253 A13 1.90808 -0.00015 -0.00141 0.00068 -0.00072 1.90736 A14 1.91748 -0.00010 -0.00021 0.00069 0.00049 1.91796 A15 1.94034 -0.00026 -0.00064 -0.00040 -0.00103 1.93931 A16 1.94428 0.00017 0.00025 -0.00005 0.00020 1.94449 A17 1.85723 0.00005 -0.00021 0.00051 0.00030 1.85753 A18 1.92516 0.00004 0.00003 -0.00016 -0.00012 1.92503 A19 1.91020 0.00004 0.00036 -0.00019 0.00018 1.91038 A20 1.88436 -0.00003 0.00022 0.00032 0.00054 1.88490 A21 1.91769 0.00034 0.00057 0.00025 0.00082 1.91851 A22 1.90209 0.00000 0.00038 0.00011 0.00049 1.90258 A23 1.88393 -0.00018 -0.00001 -0.00049 -0.00051 1.88342 A24 1.89672 -0.00012 -0.00061 0.00018 -0.00044 1.89628 A25 1.95556 -0.00012 -0.00044 0.00006 -0.00038 1.95518 A26 1.90725 0.00008 0.00015 -0.00010 0.00005 1.90730 A27 2.14452 -0.00012 -0.00001 0.00018 0.00016 2.14468 A28 2.10453 0.00004 -0.00010 -0.00014 -0.00024 2.10429 A29 2.03411 0.00007 0.00011 -0.00003 0.00008 2.03419 A30 1.92040 -0.00013 -0.00119 0.00053 -0.00066 1.91974 A31 1.92882 -0.00005 0.00004 -0.00021 -0.00016 1.92866 A32 1.92341 0.00003 0.00021 0.00001 0.00021 1.92362 A33 1.89920 0.00007 0.00039 -0.00022 0.00017 1.89937 A34 1.89684 0.00005 0.00033 -0.00014 0.00019 1.89703 A35 1.89455 0.00003 0.00024 0.00002 0.00026 1.89481 A36 1.98357 0.00008 -0.00018 0.00043 0.00025 1.98382 A37 2.12123 0.00009 0.00054 -0.00038 0.00016 2.12139 A38 2.17831 -0.00017 -0.00039 -0.00006 -0.00045 2.17786 A39 2.08210 -0.00011 -0.00031 0.00026 -0.00005 2.08205 A40 2.04509 0.00014 0.00029 -0.00014 0.00015 2.04524 A41 2.15596 -0.00003 0.00002 -0.00011 -0.00009 2.15587 A42 2.13206 -0.00003 -0.00016 0.00012 -0.00005 2.13201 A43 2.05539 -0.00006 -0.00112 0.00076 -0.00035 2.05504 A44 2.09571 0.00010 0.00128 -0.00088 0.00040 2.09612 A45 2.00181 -0.00005 -0.00028 0.00017 -0.00011 2.00170 A46 2.07336 -0.00013 -0.00033 -0.00014 -0.00047 2.07289 A47 2.20789 0.00018 0.00062 -0.00003 0.00059 2.20848 A48 2.04897 0.00002 0.00024 -0.00013 0.00011 2.04908 A49 2.11203 0.00001 0.00014 -0.00011 0.00003 2.11206 A50 2.12218 -0.00002 -0.00038 0.00024 -0.00014 2.12204 A51 2.06725 0.00003 0.00033 -0.00020 0.00013 2.06738 A52 2.12309 0.00001 0.00036 -0.00028 0.00008 2.12316 A53 2.09285 -0.00004 -0.00069 0.00049 -0.00020 2.09265 A54 1.92776 0.00018 -0.00022 0.00089 0.00067 1.92843 A55 2.14052 -0.00004 -0.00010 0.00003 -0.00007 2.14045 A56 2.21488 -0.00014 0.00033 -0.00093 -0.00059 2.21428 A57 1.92193 0.00001 0.00015 -0.00002 0.00013 1.92206 A58 2.11021 0.00001 0.00046 -0.00048 -0.00002 2.11019 A59 2.25098 -0.00002 -0.00062 0.00050 -0.00012 2.25086 A60 2.06926 0.00001 0.00023 -0.00021 0.00003 2.06929 A61 2.08591 0.00005 0.00030 -0.00014 0.00016 2.08607 A62 2.12801 -0.00006 -0.00053 0.00035 -0.00018 2.12783 A63 2.12539 0.00018 0.00025 0.00034 0.00060 2.12598 A64 2.08129 -0.00013 -0.00038 -0.00005 -0.00044 2.08085 A65 2.07651 -0.00005 0.00013 -0.00029 -0.00016 2.07635 A66 2.00520 0.00006 -0.00078 0.00146 0.00068 2.00588 A67 2.12204 0.00000 0.00044 -0.00063 -0.00020 2.12184 A68 2.15593 -0.00006 0.00034 -0.00083 -0.00049 2.15544 A69 2.10784 0.00004 -0.00004 0.00015 0.00011 2.10795 A70 2.09882 -0.00005 -0.00032 0.00012 -0.00020 2.09861 A71 2.07645 0.00001 0.00036 -0.00027 0.00009 2.07653 A72 2.10738 -0.00003 -0.00040 0.00029 -0.00011 2.10727 A73 2.07232 -0.00009 -0.00071 0.00026 -0.00044 2.07188 A74 2.10348 0.00012 0.00110 -0.00055 0.00055 2.10404 A75 2.08972 0.00009 0.00029 -0.00001 0.00028 2.09001 A76 2.10270 0.00004 0.00041 -0.00014 0.00027 2.10297 A77 2.09074 -0.00013 -0.00070 0.00014 -0.00056 2.09018 A78 2.09002 0.00014 0.00056 -0.00008 0.00048 2.09050 A79 2.10274 -0.00001 0.00016 -0.00010 0.00006 2.10279 A80 2.09043 -0.00014 -0.00072 0.00019 -0.00054 2.08989 A81 2.09487 -0.00020 -0.00055 -0.00006 -0.00061 2.09426 A82 2.09295 0.00008 0.00011 0.00013 0.00024 2.09320 A83 2.09536 0.00012 0.00044 -0.00007 0.00037 2.09572 A84 3.14069 0.00001 0.00002 0.00013 0.00015 3.14084 A85 3.14092 -0.00000 -0.00005 -0.00009 -0.00014 3.14078 D1 0.00575 -0.00002 -0.00045 -0.00026 -0.00071 0.00504 D2 -3.12299 0.00004 0.00125 0.00059 0.00183 -3.12116 D3 -0.00548 0.00003 0.00084 -0.00023 0.00061 -0.00487 D4 3.12470 -0.00000 0.00030 -0.00042 -0.00012 3.12458 D5 -2.84112 -0.00010 0.00130 -0.00085 0.00045 -2.84066 D6 -0.75781 0.00012 0.00224 -0.00119 0.00105 -0.75676 D7 1.35447 0.00009 0.00255 -0.00078 0.00177 1.35623 D8 3.00314 -0.00005 -0.00040 -0.00022 -0.00062 3.00252 D9 0.01616 -0.00007 -0.00121 0.00008 -0.00112 0.01504 D10 -1.01839 -0.00003 -0.00299 0.00336 0.00037 -1.01802 D11 1.05807 0.00002 -0.00318 0.00380 0.00062 1.05869 D12 3.12763 0.00001 -0.00279 0.00345 0.00066 3.12829 D13 1.93274 -0.00001 -0.00210 0.00306 0.00097 1.93370 D14 -2.27399 0.00004 -0.00228 0.00350 0.00122 -2.27277 D15 -0.20443 0.00003 -0.00189 0.00315 0.00126 -0.20317 D16 -0.02373 0.00007 0.00128 -0.00015 0.00114 -0.02259 D17 3.12568 0.00002 -0.00035 0.00028 -0.00007 3.12561 D18 -2.99001 0.00001 0.00043 0.00010 0.00053 -2.98948 D19 0.15940 -0.00004 -0.00121 0.00053 -0.00068 0.15872 D20 -0.00426 0.00000 -0.00009 0.00067 0.00059 -0.00367 D21 3.12399 -0.00005 -0.00184 -0.00020 -0.00204 3.12195 D22 -0.00013 0.00002 0.00077 -0.00088 -0.00010 -0.00023 D23 -3.12604 0.00000 0.00036 -0.00046 -0.00010 -3.12614 D24 -0.00389 0.00004 0.00079 -0.00001 0.00077 -0.00312 D25 3.13075 0.00001 0.00015 -0.00009 0.00006 3.13081 D26 0.01969 -0.00004 -0.00073 0.00011 -0.00061 0.01908 D27 -3.13013 0.00002 0.00099 -0.00033 0.00066 -3.12947 D28 -0.00971 -0.00000 -0.00006 -0.00006 -0.00012 -0.00983 D29 3.13899 0.00003 0.00058 0.00002 0.00061 3.13960 D30 -0.91043 -0.00003 -0.00734 0.00017 -0.00717 -0.91759 D31 1.24448 -0.00005 -0.00758 -0.00035 -0.00793 1.23654 D32 -2.98904 0.00003 -0.00730 0.00031 -0.00699 -2.99604 D33 -2.97994 -0.00011 -0.00846 0.00114 -0.00732 -2.98726 D34 -0.82504 -0.00013 -0.00869 0.00062 -0.00808 -0.83312 D35 1.22463 -0.00005 -0.00842 0.00128 -0.00714 1.21748 D36 1.19515 -0.00005 -0.00750 -0.00046 -0.00796 1.18719 D37 -2.93313 -0.00006 -0.00773 -0.00099 -0.00872 -2.94185 D38 -0.88347 0.00002 -0.00746 -0.00033 -0.00779 -0.89125 D39 1.23984 0.00016 0.00269 0.00614 0.00883 1.24867 D40 -0.83992 0.00003 0.00227 0.00575 0.00803 -0.83189 D41 -2.94920 0.00009 0.00277 0.00573 0.00850 -2.94070 D42 -2.98651 0.00014 0.00375 0.00471 0.00846 -2.97805 D43 1.21691 0.00001 0.00333 0.00432 0.00765 1.22456 D44 -0.89237 0.00007 0.00383 0.00429 0.00812 -0.88424 D45 -0.88407 0.00005 0.00207 0.00631 0.00838 -0.87569 D46 -2.96383 -0.00008 0.00165 0.00593 0.00757 -2.95626 D47 1.21008 -0.00002 0.00215 0.00590 0.00805 1.21812 D48 -3.04644 -0.00007 0.00185 -0.00447 -0.00261 -3.04906 D49 0.08611 -0.00006 0.00269 -0.00388 -0.00120 0.08491 D50 1.16627 0.00012 0.00199 -0.00326 -0.00127 1.16500 D51 -1.98436 0.00013 0.00282 -0.00268 0.00014 -1.98421 D52 -0.94441 -0.00003 0.00263 -0.00474 -0.00211 -0.94652 D53 2.18815 -0.00001 0.00347 -0.00416 -0.00069 2.18746 D54 1.11573 0.00004 0.00197 -0.00144 0.00053 1.11626 D55 -0.98207 0.00007 0.00222 -0.00137 0.00084 -0.98123 D56 -3.07602 0.00004 0.00176 -0.00127 0.00048 -3.07554 D57 -1.05006 -0.00002 0.00207 -0.00099 0.00109 -1.04897 D58 3.13533 0.00001 0.00232 -0.00092 0.00140 3.13673 D59 1.04138 -0.00002 0.00186 -0.00082 0.00104 1.04242 D60 -3.12083 -0.00003 0.00156 -0.00117 0.00039 -3.12044 D61 1.06455 0.00000 0.00181 -0.00110 0.00071 1.06526 D62 -1.02940 -0.00002 0.00134 -0.00100 0.00035 -1.02905 D63 1.88856 0.00009 0.00152 -0.00172 -0.00021 1.88835 D64 -1.23869 0.00015 0.00341 -0.00079 0.00262 -1.23608 D65 -2.23111 -0.00009 0.00090 -0.00238 -0.00148 -2.23259 D66 0.92482 -0.00004 0.00279 -0.00144 0.00135 0.92616 D67 -0.14461 -0.00005 0.00150 -0.00251 -0.00101 -0.14562 D68 3.01132 0.00001 0.00339 -0.00157 0.00182 3.01314 D69 -0.00378 -0.00001 0.00059 -0.00087 -0.00028 -0.00406 D70 3.12880 0.00000 0.00083 -0.00032 0.00051 3.12931 D71 -3.13668 -0.00003 -0.00021 -0.00143 -0.00164 -3.13832 D72 -0.00410 -0.00001 0.00003 -0.00088 -0.00085 -0.00495 D73 -3.13112 -0.00000 -0.00104 0.00062 -0.00043 -3.13155 D74 0.01745 -0.00000 -0.00120 0.00068 -0.00052 0.01693 D75 0.00199 0.00001 -0.00026 0.00116 0.00090 0.00289 D76 -3.13263 0.00001 -0.00042 0.00123 0.00081 -3.13182 D77 3.13563 0.00002 0.00039 0.00060 0.00098 3.13662 D78 -0.00307 0.00001 0.00036 0.00041 0.00077 -0.00230 D79 0.00288 0.00000 0.00015 0.00006 0.00021 0.00309 D80 -3.13583 -0.00000 0.00012 -0.00013 -0.00000 -3.13583 D81 0.00115 -0.00000 0.00030 -0.00063 -0.00032 0.00083 D82 -3.14096 -0.00001 -0.00013 -0.00024 -0.00037 -3.14132 D83 3.13561 -0.00000 0.00046 -0.00069 -0.00023 3.13538 D84 -0.00650 -0.00001 0.00003 -0.00030 -0.00027 -0.00677 D85 0.00444 -0.00003 -0.00109 0.00066 -0.00043 0.00401 D86 -3.12456 0.00000 -0.00050 0.00088 0.00038 -3.12418 D87 3.12894 -0.00002 -0.00065 0.00021 -0.00044 3.12850 D88 -0.00007 0.00001 -0.00006 0.00042 0.00037 0.00030 D89 -2.95530 0.00000 0.00069 -0.00095 -0.00026 -2.95556 D90 0.18895 -0.00000 0.00119 -0.00158 -0.00039 0.18856 D91 0.20402 -0.00001 0.00023 -0.00048 -0.00025 0.20377 D92 -2.93491 -0.00001 0.00073 -0.00111 -0.00039 -2.93530 D93 -3.14135 0.00000 0.00011 -0.00021 -0.00010 -3.14145 D94 0.00056 0.00001 -0.00012 0.00054 0.00042 0.00099 D95 -0.00266 0.00000 0.00014 -0.00002 0.00012 -0.00255 D96 3.13925 0.00001 -0.00008 0.00073 0.00064 3.13989 D97 3.13942 -0.00000 -0.00033 0.00049 0.00016 3.13958 D98 -0.00250 -0.00001 -0.00010 -0.00027 -0.00037 -0.00287 D99 -0.00166 0.00000 0.00009 0.00011 0.00020 -0.00146 D100 3.13961 -0.00000 0.00032 -0.00065 -0.00033 3.13928 D101 -3.12985 0.00000 0.00059 -0.00057 0.00001 -3.12984 D102 0.02581 0.00001 0.00084 -0.00055 0.00029 0.02610 D103 0.00909 0.00000 0.00009 0.00006 0.00015 0.00923 D104 -3.11844 0.00001 0.00034 0.00008 0.00042 -3.11802 D105 3.13152 -0.00000 -0.00063 0.00056 -0.00007 3.13145 D106 -0.00665 -0.00001 -0.00073 0.00050 -0.00023 -0.00689 D107 -0.00748 -0.00001 -0.00014 -0.00006 -0.00020 -0.00768 D108 3.13753 -0.00001 -0.00025 -0.00011 -0.00036 3.13716 D109 -0.00449 0.00000 0.00008 -0.00008 -0.00000 -0.00449 D110 -3.13929 0.00000 0.00002 0.00007 0.00010 -3.13920 D111 3.12321 -0.00001 -0.00018 -0.00010 -0.00027 3.12294 D112 -0.01159 -0.00001 -0.00023 0.00006 -0.00018 -0.01177 D113 0.00131 0.00000 0.00004 0.00008 0.00011 0.00143 D114 -3.13812 -0.00000 0.00008 -0.00013 -0.00005 -3.13817 D115 3.13943 0.00001 0.00014 0.00013 0.00027 3.13971 D116 -0.00000 0.00000 0.00019 -0.00007 0.00011 0.00011 D117 -0.00182 -0.00000 -0.00018 0.00009 -0.00009 -0.00191 D118 -3.14052 0.00000 -0.00026 0.00034 0.00008 -3.14044 D119 3.13303 -0.00000 -0.00013 -0.00006 -0.00019 3.13285 D120 -0.00567 -0.00000 -0.00021 0.00019 -0.00001 -0.00568 D121 0.00340 0.00000 0.00013 -0.00009 0.00004 0.00343 D122 -3.14109 -0.00000 0.00021 -0.00034 -0.00014 -3.14123 D123 -3.14034 0.00000 0.00008 0.00011 0.00020 -3.14014 D124 -0.00164 0.00000 0.00016 -0.00014 0.00002 -0.00162 Item Value Threshold Converged? Maximum Force 0.000344 0.000002 NO RMS Force 0.000091 0.000001 NO Maximum Displacement 0.050624 0.000006 NO RMS Displacement 0.012155 0.000004 NO Predicted change in Energy=-7.116837D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750109 -1.663455 2.624109 2 9 0 -3.555535 -0.970973 1.767041 3 9 0 -6.960642 -0.888973 -1.451130 4 8 0 -0.768984 0.249015 -1.226121 5 7 0 -2.110681 1.984085 0.747837 6 7 0 1.549334 -1.079612 0.260293 7 7 0 -1.839262 2.689989 -0.370934 8 7 0 -3.702846 3.481525 0.626092 9 7 0 8.591021 0.978997 -1.726239 10 6 0 -1.491339 -0.225624 -0.115482 11 6 0 -0.877693 -1.595934 0.296095 12 6 0 -1.352273 0.791854 1.045160 13 6 0 -2.970170 -0.418223 -0.465345 14 6 0 -0.804661 -2.548090 -0.898748 15 6 0 0.482526 -1.425338 0.910342 16 6 0 -3.931494 -0.776625 0.479720 17 6 0 -3.420830 -0.228609 -1.772746 18 6 0 2.646562 -0.977290 1.083052 19 6 0 -5.274523 -0.940606 0.180848 20 6 0 -4.758306 -0.383141 -2.124894 21 6 0 -3.229742 2.457962 1.317005 22 6 0 2.400213 -1.255818 2.404946 23 6 0 -5.665890 -0.736586 -1.136019 24 6 0 3.931702 -0.574106 0.499777 25 6 0 -2.822108 3.576462 -0.396793 26 6 0 5.131164 -0.659758 1.222454 27 6 0 3.964158 -0.086451 -0.815450 28 6 0 6.330854 -0.260086 0.655321 29 6 0 5.158972 0.314441 -1.393279 30 6 0 6.350169 0.231326 -0.658496 31 6 0 7.585428 0.643263 -1.247720 32 1 0 -1.542601 -2.016804 1.057850 33 1 0 -0.297981 1.058106 1.151939 34 1 0 -1.718485 0.388400 1.987941 35 1 0 -0.127355 -2.147305 -1.654202 36 1 0 -1.793922 -2.678569 -1.345452 37 1 0 -0.434860 -3.526233 -0.580234 38 1 0 -0.964662 1.202771 -1.300316 39 1 0 -2.688061 0.041420 -2.525155 40 1 0 -5.988082 -1.214974 0.949077 41 1 0 -5.099470 -0.233979 -3.143543 42 1 0 -3.648582 2.035698 2.219409 43 1 0 3.082458 -1.232420 3.243231 44 1 0 -2.895166 4.317857 -1.180148 45 1 0 5.133194 -1.054449 2.233716 46 1 0 3.034792 -0.025898 -1.371916 47 1 0 7.256336 -0.330426 1.217798 48 1 0 5.178810 0.694003 -2.409913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444398 0.000000 3 F 8.755746 4.685947 0.000000 4 O 4.559545 4.267582 6.299387 0.000000 5 N 5.000907 3.443654 6.050788 2.950784 0.000000 6 N 2.562666 5.323700 8.682454 3.057659 4.797880 7 N 5.884522 4.573749 6.340688 2.799141 1.350413 8 N 7.091664 4.598718 5.833467 4.742084 2.189095 9 N 9.348153 12.788440 15.665861 9.401738 11.029854 10 C 3.820577 2.891426 5.668973 1.407337 2.451880 11 C 2.841470 3.118509 6.368269 2.394326 3.813250 12 C 3.597448 2.912565 6.364781 2.406993 1.443953 13 C 4.993577 2.373127 4.137299 2.422645 2.825176 14 C 3.951002 4.142588 6.399523 2.816424 4.995753 15 C 1.750799 4.152869 7.827196 2.989015 4.286642 16 C 5.225158 1.355105 3.593960 3.736750 3.317946 17 C 6.227989 3.619301 3.615216 2.749402 3.600811 18 C 2.538151 6.239703 9.936209 4.301402 5.613687 19 C 6.541271 2.339198 2.347130 4.867714 4.345709 20 C 7.384773 4.115746 2.357988 4.137887 4.567960 21 C 5.876548 3.473654 5.725746 4.171602 1.341942 22 C 1.713780 5.996582 10.130622 5.049057 5.795787 23 C 7.494178 3.596706 1.341230 4.995920 4.857003 24 C 3.977688 7.604090 11.070155 5.074712 6.566298 25 C 7.024479 5.089132 6.178932 3.996874 2.086137 26 C 4.708044 8.709315 12.385974 6.452374 7.723956 27 C 4.964637 7.999839 10.972665 4.762753 6.605653 28 C 6.081963 9.974065 13.472064 7.362520 8.735238 29 C 6.284071 9.358555 12.179352 5.930674 7.760152 30 C 6.762126 10.268969 13.381368 7.141768 8.754194 31 C 8.187404 11.653995 14.627962 8.363737 9.989724 32 H 2.799026 2.376682 6.076360 3.308919 4.052893 33 H 3.266906 3.886794 7.413375 2.555707 2.075239 34 H 3.272427 2.295963 6.398367 3.354277 2.058613 35 H 4.394087 4.984082 6.951147 2.517398 5.174143 36 H 4.822859 3.963178 5.468896 3.104109 5.120795 37 H 3.891261 4.666655 7.092209 3.844647 5.910648 38 H 5.153329 4.565793 6.352158 0.976445 2.473609 39 H 6.422035 4.494485 4.502678 2.326680 3.849648 40 H 6.957737 2.577962 2.610199 5.840697 5.030777 41 H 8.338273 5.200071 2.599469 4.760557 5.384747 42 H 5.761597 3.041935 5.744241 4.832804 2.129161 43 H 2.451316 6.805178 11.091386 6.083039 6.598605 44 H 7.970978 6.090463 6.611551 4.591104 3.127144 45 H 4.442378 8.701653 12.643826 6.964567 7.994639 46 H 4.885651 7.360614 10.032940 3.816484 5.916864 47 H 6.788642 10.844747 14.476105 8.409177 9.660168 48 H 7.107206 9.823842 12.279714 6.080759 8.048129 6 7 8 9 10 6 N 0.000000 7 N 5.107928 0.000000 8 N 6.965858 2.256886 0.000000 9 N 7.600627 10.656225 12.764610 0.000000 10 C 3.180598 2.947389 4.379914 10.281033 0.000000 11 C 2.481599 4.442824 5.819878 10.018815 1.556827 12 C 3.540866 2.417726 3.596546 10.323990 1.549738 13 C 4.624923 3.308905 4.115347 11.713378 1.531809 14 C 3.006842 5.365302 6.861550 10.069951 2.545365 15 C 1.296214 4.895742 6.455652 8.858898 2.527405 16 C 5.493580 4.137446 4.266795 12.835958 2.571424 17 C 5.436910 3.603422 4.427082 12.072491 2.543514 18 C 1.375249 5.973745 7.772054 6.859720 4.373067 19 C 6.825735 5.028589 4.714197 14.127107 3.861539 20 C 6.779419 4.587083 4.859791 13.424562 3.838700 21 C 6.039093 2.199184 1.322448 12.295491 3.503669 22 C 2.313996 6.422464 7.928055 7.770919 4.749530 23 C 7.357093 5.193252 4.975042 14.371885 4.327754 24 C 2.447154 6.687038 8.645832 5.392265 5.468945 25 C 6.420303 1.323816 1.353147 11.780227 4.038061 26 C 3.732497 7.895982 9.774743 4.832279 6.770236 27 C 2.823998 6.448713 8.578546 4.834519 5.501979 28 C 4.867299 8.746824 10.708671 3.509346 7.860155 29 C 4.207989 7.460811 9.624973 3.511617 6.793459 30 C 5.060706 8.555378 10.643170 2.592393 7.873558 31 C 6.455759 9.684142 11.789488 1.163149 9.188288 32 H 3.327836 4.927812 5.923233 10.927775 2.141883 33 H 2.962676 2.712513 4.212194 9.343689 2.162966 34 H 3.977244 3.297907 3.919151 10.974053 2.202954 35 H 2.759809 5.289312 7.047525 9.262237 2.814422 36 H 4.038866 5.456479 6.743719 11.016797 2.760675 37 H 3.260286 6.376329 7.825831 10.152682 3.496593 38 H 3.736971 1.959718 4.049867 9.567787 1.929127 39 H 5.193356 3.517961 4.774356 11.346145 2.703697 40 H 7.570033 5.848408 5.232946 14.984027 4.725759 41 H 7.517167 5.183234 5.474092 13.817004 4.710396 42 H 6.368801 3.226703 2.152212 12.903202 3.901152 43 H 3.357341 7.257466 8.666663 7.741463 5.763177 44 H 7.138706 2.102312 2.148092 11.974084 4.873136 45 H 4.091342 8.331876 10.061566 5.636728 7.077438 46 H 2.445609 5.668722 7.854287 5.657476 4.701530 47 H 5.835064 9.714777 11.618294 3.487596 8.849319 48 H 4.842397 7.575931 9.791395 3.491678 7.113439 11 12 13 14 15 11 C 0.000000 12 C 2.547127 0.000000 13 C 2.518979 2.522598 0.000000 14 C 1.529570 3.903061 3.068160 0.000000 15 C 1.502198 2.881077 3.850702 2.488017 0.000000 16 C 3.167125 3.071192 1.394898 3.849071 4.482169 17 C 3.552073 3.641547 1.395832 3.603915 4.885418 18 C 3.663659 4.372870 5.853014 4.278538 2.216670 19 C 4.446892 4.374070 2.449589 4.871262 5.823293 20 C 4.731935 4.799054 2.439829 4.671375 6.145336 21 C 4.796714 2.524818 3.393610 5.987582 5.387609 22 C 3.912493 4.485881 6.146637 4.780751 2.437232 23 C 5.071120 5.069611 2.796080 5.193207 6.516517 24 C 4.920966 5.484859 6.970768 5.318423 3.576307 25 C 5.569069 3.463190 3.998016 6.467781 6.135732 26 C 6.151498 6.646320 8.278805 6.580221 4.721584 27 C 5.192070 5.700678 6.951083 5.367330 4.110077 28 C 7.340074 7.764599 9.369629 7.652821 5.968734 29 C 6.553232 6.969234 8.214671 6.633518 5.495694 30 C 7.516124 7.908492 9.344942 7.679483 6.295635 31 C 8.889420 9.228319 10.637646 8.983324 7.706332 32 H 1.095219 2.815128 2.629360 2.157568 2.114884 33 H 2.848239 1.092622 3.454815 4.179317 2.614394 34 H 2.739864 1.088908 2.869838 4.217941 3.048822 35 H 2.161174 4.174402 3.533370 1.090909 2.733144 36 H 2.169389 4.237206 2.695796 1.093255 3.441135 37 H 2.165665 4.704192 4.012571 1.093146 2.734442 38 H 3.223173 2.412540 2.710510 3.775687 3.726703 39 H 3.730658 3.885180 2.129243 3.591372 4.899657 40 H 5.166004 5.052456 3.426834 5.662112 6.474143 41 H 5.613327 5.713060 3.426458 5.370252 7.000858 42 H 4.956381 2.863397 3.699983 6.230723 5.546033 43 H 4.949803 5.347527 7.144981 5.830666 3.498462 44 H 6.420469 4.445808 4.790305 7.182662 6.983068 45 H 6.338639 6.847100 8.564708 6.877602 4.849494 46 H 4.533742 5.075167 6.085669 4.618088 3.698810 47 H 8.283326 8.683172 10.364464 8.624238 6.868615 48 H 7.017658 7.389327 8.451288 6.971134 6.129501 16 17 18 19 20 16 C 0.000000 17 C 2.373753 0.000000 18 C 6.608713 6.747544 0.000000 19 C 1.385619 2.785614 7.972384 0.000000 20 C 2.760882 1.391665 8.091724 2.427694 0.000000 21 C 3.414096 4.098870 6.810774 4.125803 4.717526 22 C 6.635256 7.238288 1.373197 7.996720 8.516185 23 C 2.370728 2.388254 8.606920 1.388860 1.387987 24 C 7.865829 7.703470 1.467771 9.219035 9.079736 25 C 4.576940 4.090266 7.268627 5.172225 4.734306 26 C 9.093793 9.071588 2.508686 10.461459 10.444275 27 C 8.030885 7.448132 2.476684 9.331420 8.825194 28 C 10.276839 10.049470 3.777743 11.634990 11.433032 29 C 9.345326 8.605342 3.756726 10.625951 9.968666 30 C 10.393463 9.845075 4.267369 11.713726 11.221680 31 C 11.731991 11.053213 5.696585 13.035635 12.417355 32 H 2.753014 3.838966 4.316285 3.981780 4.810351 33 H 4.125594 4.467841 3.580212 5.450122 5.719207 34 H 2.920517 4.173900 4.662357 4.204432 5.172157 35 H 4.572074 3.813453 4.068920 5.596147 4.977904 36 H 3.393798 2.971820 5.339464 4.179078 3.829373 37 H 4.572778 4.605695 4.331143 5.539589 5.563918 38 H 3.986054 2.881805 4.845002 5.036150 4.193660 39 H 3.353296 1.084428 6.520362 3.869963 2.150901 40 H 2.154531 3.869369 8.638954 1.083799 3.413736 41 H 3.845344 2.167244 8.855373 3.403167 1.084568 42 H 3.318993 4.595243 7.070944 3.956994 5.094629 43 H 7.552500 8.274081 2.218439 8.905193 9.540211 44 H 5.457369 4.614959 7.991959 5.930015 5.144241 45 H 9.237004 9.481829 2.741043 10.608854 10.830047 46 H 7.247157 6.471230 2.661341 8.502499 7.837537 47 H 11.221024 11.088535 4.656888 12.588487 12.471087 48 H 9.670075 8.672428 4.626695 10.892941 9.999387 21 22 23 24 25 21 C 0.000000 22 C 6.831703 0.000000 23 C 4.707153 8.824401 0.000000 24 C 7.819691 2.537688 9.737351 0.000000 25 C 2.086699 7.646783 5.218806 7.977781 0.000000 26 C 8.923781 3.035073 11.051908 1.402964 9.155438 27 C 7.922979 3.766204 9.657291 1.403098 7.723057 28 C 9.961456 4.416176 12.139103 2.424610 9.980118 29 C 9.072533 4.950048 10.878809 2.424741 8.679366 30 C 10.031710 5.215211 12.064433 2.799875 9.766733 31 C 11.262275 6.620795 13.323434 4.229118 10.846406 32 H 4.789273 4.235511 4.842885 5.688657 5.919269 33 H 3.253008 3.768889 6.104926 4.580355 3.887403 34 H 2.648989 4.454325 5.158171 5.921626 4.131426 35 H 6.297727 4.864158 5.738816 4.857008 6.450138 36 H 5.961058 5.803488 4.336738 6.373100 6.409566 37 H 6.871788 4.701460 5.954385 5.380367 7.495390 38 H 3.681910 5.576379 5.088187 5.511080 3.146564 39 H 4.571136 7.202725 3.376753 7.304132 4.128488 40 H 4.608066 8.513796 2.163397 9.950613 5.898527 41 H 5.535243 9.384835 2.145600 9.744308 5.220199 42 H 1.080772 6.888862 4.797290 8.199324 3.146669 43 H 7.561292 1.081077 9.795778 2.946376 8.440321 44 H 3.131600 8.482911 5.764222 8.565020 1.081041 45 H 9.116802 2.745734 11.317083 2.163529 9.573491 46 H 7.255635 4.022447 8.732846 2.146675 6.944864 47 H 10.850935 5.084054 13.141132 3.410004 10.929122 48 H 9.365106 5.891118 11.012580 3.410231 8.739331 26 27 28 29 30 26 C 0.000000 27 C 2.417362 0.000000 28 C 1.385869 2.791876 0.000000 29 C 2.791397 1.386428 2.429022 0.000000 30 C 2.412048 2.412191 1.402845 1.402057 0.000000 31 C 3.717934 3.719266 2.451848 2.452957 1.429245 32 H 6.812328 6.128614 8.077090 7.506919 8.384256 33 H 5.694879 4.831818 6.776852 6.067085 6.939679 34 H 6.971534 6.354283 8.184636 7.664042 8.493025 35 H 6.175756 4.657370 7.113646 5.837254 6.971917 36 H 7.656798 6.336833 8.710002 7.569883 8.675575 37 H 6.515135 5.589167 7.613751 6.833943 7.756416 38 H 6.855106 5.117661 7.693440 6.188430 7.406915 39 H 8.699224 6.869604 9.568028 7.932945 9.230930 40 H 11.136455 10.170261 12.359381 11.492718 12.526313 41 H 11.131446 9.359014 12.045097 10.421125 11.725451 42 H 9.238146 8.465677 10.358868 9.674050 10.559977 43 H 2.934055 4.308542 4.265535 5.310548 5.295655 44 H 9.745313 8.159734 10.461642 8.996773 10.121664 45 H 1.085557 3.406036 2.134650 3.876805 3.391037 46 H 3.395189 1.084915 3.876668 2.151378 3.401008 47 H 2.150544 3.877120 1.085286 3.410647 2.158051 48 H 3.876730 2.151000 3.410741 1.085360 2.157224 31 32 33 34 35 31 C 0.000000 32 H 9.783278 0.000000 33 H 8.250976 3.318585 0.000000 34 H 9.853793 2.584765 1.779111 0.000000 35 H 8.212157 3.061891 4.263590 4.714520 0.000000 36 H 9.950694 2.505386 4.736829 4.530287 1.776236 37 H 9.063954 2.487727 4.902584 4.854644 1.774657 38 H 8.568538 4.032446 2.545377 3.470458 3.471214 39 H 10.370083 4.287923 4.501905 4.629093 3.479409 40 H 13.875127 4.518525 6.130685 4.677554 6.480311 41 H 12.855751 5.786319 6.570765 6.176613 5.531807 42 H 11.839038 4.712446 3.649890 2.548027 6.700852 43 H 6.630502 5.175164 4.587743 5.220332 5.926615 44 H 11.106307 6.853174 4.775979 5.182856 7.048676 45 H 4.584329 6.846534 5.927124 7.006263 6.632014 46 H 4.601248 5.551576 4.318830 5.835574 3.818276 47 H 2.671170 8.960511 7.681151 9.036440 8.128243 48 H 2.673028 8.034378 6.543287 8.185792 6.066261 36 37 38 39 40 36 H 0.000000 37 H 1.775145 0.000000 38 H 3.969195 4.812763 0.000000 39 H 3.096695 4.646265 2.412275 0.000000 40 H 4.999796 6.206367 6.011656 4.953680 0.000000 41 H 4.487294 6.258441 4.749566 2.504625 4.301339 42 H 6.194539 7.007217 4.503960 5.235516 4.201651 43 H 6.850287 5.679084 6.553865 8.258076 9.356182 44 H 7.084493 8.242739 3.666749 4.487745 6.686699 45 H 7.964493 6.710533 7.400559 9.220618 11.196377 46 H 5.509432 4.991752 4.184542 5.838282 9.392187 47 H 9.694906 8.520599 8.733636 10.631980 13.276644 48 H 7.818332 7.257507 6.263569 7.894733 11.816365 41 42 43 44 45 41 H 0.000000 42 H 6.001480 0.000000 43 H 10.427450 7.552199 0.000000 44 H 5.425227 4.163277 9.279216 0.000000 45 H 11.588594 9.309608 2.292665 10.245521 0.000000 46 H 8.327556 7.862270 4.770487 7.353189 4.296718 47 H 13.103303 11.203527 4.726228 11.419706 2.462525 48 H 10.346130 10.057515 6.329600 8.934973 4.962102 46 47 48 46 H 0.000000 47 H 4.961934 0.000000 48 H 2.488475 4.304168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2866670 0.0631201 0.0603536 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4485589871 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3941945937 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= 0.000133 0.000076 -0.001437 Rot= 1.000000 -0.000065 0.000056 -0.000007 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1132. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1918. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 3426 3123. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25430908 A.U. after 9 cycles NFock= 9 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 -0.000030114 0.000001129 -0.000035147 2 9 0.000130760 0.000120773 0.000014719 3 9 0.000056240 0.000018016 0.000023442 4 8 0.000018655 0.000311176 0.000024448 5 7 0.000019714 -0.000025026 0.000040033 6 7 -0.000015235 -0.000081010 0.000097245 7 7 -0.000016881 -0.000055233 0.000008131 8 7 0.000205032 -0.000174963 -0.000043890 9 7 -0.000062273 -0.000026527 0.000031176 10 6 -0.000007993 -0.000060852 0.000070488 11 6 0.000018554 0.000069664 -0.000104312 12 6 -0.000177323 0.000021099 -0.000036874 13 6 -0.000027853 -0.000031776 -0.000017232 14 6 -0.000008233 -0.000048888 -0.000045837 15 6 0.000005169 0.000054776 0.000017846 16 6 0.000008104 -0.000003446 0.000012570 17 6 -0.000005812 0.000026896 0.000014598 18 6 -0.000033382 0.000062804 0.000001115 19 6 0.000039952 0.000012134 -0.000011887 20 6 -0.000005882 -0.000019842 0.000030869 21 6 -0.000041160 -0.000037868 0.000147633 22 6 0.000057598 -0.000009381 0.000003022 23 6 -0.000077930 -0.000018316 -0.000062237 24 6 0.000051529 -0.000029090 0.000005781 25 6 0.000023733 0.000165751 -0.000176924 26 6 0.000006221 0.000036152 -0.000056419 27 6 0.000001724 0.000015498 -0.000033558 28 6 -0.000094618 -0.000018317 -0.000002868 29 6 0.000006878 -0.000034603 0.000092802 30 6 0.000013074 0.000007342 -0.000030890 31 6 0.000092164 0.000042619 -0.000048389 32 1 0.000000036 -0.000021226 0.000020898 33 1 0.000027551 -0.000052287 0.000021664 34 1 -0.000085020 -0.000073817 0.000047854 35 1 -0.000001835 0.000009440 0.000027947 36 1 -0.000002007 -0.000005834 -0.000004262 37 1 0.000002298 -0.000004517 -0.000009180 38 1 -0.000081697 -0.000130111 -0.000058132 39 1 0.000008096 -0.000006250 0.000015979 40 1 0.000002394 0.000001171 -0.000005141 41 1 -0.000006466 0.000000119 0.000006079 42 1 -0.000026841 -0.000017840 0.000017882 43 1 0.000014631 -0.000001938 -0.000010616 44 1 0.000000192 0.000022839 -0.000019749 45 1 -0.000010088 -0.000013331 0.000026221 46 1 -0.000021378 -0.000009865 0.000012816 47 1 0.000017553 0.000005635 -0.000008848 48 1 0.000012168 0.000007121 -0.000010862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311176 RMS 0.000059486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000368052 RMS 0.000062323 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= -1.98D-06 DEPred=-7.12D-06 R= 2.78D-01 Trust test= 2.78D-01 RLast= 3.50D-02 DXMaxT set to 2.01D-01 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00300 0.00383 0.00642 0.00720 0.00746 Eigenvalues --- 0.01039 0.01190 0.01275 0.01479 0.01689 Eigenvalues --- 0.01694 0.01697 0.01770 0.01800 0.01825 Eigenvalues --- 0.01983 0.02057 0.02062 0.02124 0.02131 Eigenvalues --- 0.02165 0.02167 0.02170 0.02179 0.02191 Eigenvalues --- 0.02198 0.02202 0.02220 0.02224 0.02240 Eigenvalues --- 0.02248 0.02261 0.02330 0.02398 0.02487 Eigenvalues --- 0.02515 0.02564 0.02609 0.03925 0.04806 Eigenvalues --- 0.04978 0.05461 0.05476 0.05637 0.05694 Eigenvalues --- 0.05950 0.06384 0.07422 0.09148 0.12644 Eigenvalues --- 0.14462 0.15569 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16007 0.16039 0.16775 Eigenvalues --- 0.17084 0.18319 0.19963 0.21927 0.22007 Eigenvalues --- 0.22339 0.22614 0.22721 0.23396 0.23649 Eigenvalues --- 0.24048 0.24097 0.24651 0.24735 0.24862 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25273 Eigenvalues --- 0.26488 0.27554 0.28399 0.29235 0.29421 Eigenvalues --- 0.29760 0.32165 0.32977 0.33832 0.34239 Eigenvalues --- 0.34441 0.34457 0.34497 0.34783 0.35263 Eigenvalues --- 0.35307 0.35346 0.35355 0.35426 0.35439 Eigenvalues --- 0.35543 0.35768 0.35873 0.35883 0.35994 Eigenvalues --- 0.36677 0.39467 0.40874 0.41505 0.42239 Eigenvalues --- 0.42792 0.43139 0.43961 0.44873 0.45372 Eigenvalues --- 0.46300 0.46625 0.47105 0.47385 0.47535 Eigenvalues --- 0.47669 0.47893 0.47986 0.48980 0.51924 Eigenvalues --- 0.52558 0.52951 0.54913 0.56064 0.59032 Eigenvalues --- 0.61070 0.65075 1.25865 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.00758064D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.26209 0.12328 0.10315 0.22464 0.28684 Iteration 1 RMS(Cart)= 0.00549557 RMS(Int)= 0.00000895 Iteration 2 RMS(Cart)= 0.00001958 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30853 -0.00001 0.00111 -0.00112 -0.00001 3.30852 R2 3.23857 0.00006 0.00086 -0.00078 0.00008 3.23866 R3 2.56078 0.00003 0.00091 -0.00087 0.00004 2.56082 R4 2.53456 -0.00006 -0.00136 0.00130 -0.00006 2.53450 R5 2.65948 0.00006 -0.00114 0.00112 -0.00002 2.65946 R6 1.84521 -0.00011 -0.00008 0.00006 -0.00003 1.84518 R7 2.55191 0.00008 0.00010 -0.00009 0.00001 2.55192 R8 2.72868 -0.00018 -0.00087 0.00080 -0.00007 2.72861 R9 2.53590 -0.00007 0.00077 -0.00076 0.00001 2.53591 R10 2.44949 -0.00007 -0.00095 0.00090 -0.00006 2.44943 R11 2.59884 -0.00003 -0.00022 0.00016 -0.00006 2.59878 R12 2.50165 -0.00005 0.00007 -0.00007 0.00000 2.50165 R13 2.49906 0.00001 -0.00102 0.00097 -0.00005 2.49901 R14 2.55708 0.00003 -0.00030 0.00026 -0.00004 2.55704 R15 2.19803 -0.00007 -0.00018 0.00015 -0.00003 2.19800 R16 2.94198 -0.00002 0.00084 -0.00091 -0.00007 2.94191 R17 2.92858 -0.00016 -0.00023 0.00014 -0.00009 2.92849 R18 2.89470 -0.00013 -0.00001 -0.00015 -0.00016 2.89454 R19 2.89047 0.00005 0.00021 -0.00022 -0.00001 2.89046 R20 2.83874 0.00004 -0.00017 0.00019 0.00002 2.83876 R21 2.06966 0.00002 0.00033 -0.00027 0.00006 2.06972 R22 2.06476 0.00002 0.00011 -0.00010 0.00001 2.06477 R23 2.05774 0.00010 0.00009 -0.00002 0.00007 2.05781 R24 2.63598 -0.00017 -0.00048 0.00037 -0.00010 2.63587 R25 2.63774 -0.00005 0.00009 -0.00016 -0.00007 2.63767 R26 2.06152 -0.00002 -0.00008 0.00006 -0.00003 2.06149 R27 2.06595 0.00000 -0.00001 0.00003 0.00003 2.06598 R28 2.06575 0.00000 -0.00001 0.00001 0.00001 2.06576 R29 2.61844 -0.00003 -0.00024 0.00023 -0.00001 2.61843 R30 2.62987 0.00002 -0.00032 0.00034 0.00002 2.62988 R31 2.04927 -0.00001 0.00008 -0.00008 0.00000 2.04928 R32 2.59497 -0.00002 -0.00018 0.00018 0.00000 2.59497 R33 2.77368 0.00001 0.00005 -0.00006 -0.00001 2.77368 R34 2.62457 0.00003 0.00029 -0.00028 0.00001 2.62458 R35 2.04808 -0.00001 0.00000 -0.00001 -0.00001 2.04807 R36 2.62291 0.00001 0.00025 -0.00025 -0.00001 2.62291 R37 2.04954 -0.00000 0.00006 -0.00007 -0.00001 2.04952 R38 2.04236 0.00003 0.00012 -0.00010 0.00002 2.04239 R39 2.04294 0.00000 -0.00000 -0.00001 -0.00001 2.04293 R40 2.65122 -0.00004 -0.00045 0.00039 -0.00006 2.65116 R41 2.65147 -0.00001 0.00011 -0.00018 -0.00007 2.65140 R42 2.04287 0.00003 0.00002 -0.00001 0.00001 2.04288 R43 2.61891 -0.00003 -0.00015 0.00015 -0.00000 2.61891 R44 2.05141 0.00003 0.00024 -0.00020 0.00004 2.05144 R45 2.61997 -0.00000 -0.00021 0.00023 0.00003 2.62000 R46 2.05019 0.00001 0.00009 -0.00006 0.00003 2.05022 R47 2.65099 -0.00001 -0.00009 0.00004 -0.00005 2.65094 R48 2.05089 0.00001 0.00011 -0.00010 0.00001 2.05090 R49 2.64950 -0.00003 -0.00012 0.00008 -0.00005 2.64946 R50 2.05103 0.00001 0.00016 -0.00015 0.00000 2.05104 R51 2.70088 0.00004 0.00019 -0.00013 0.00006 2.70095 A1 1.56042 0.00002 -0.00044 0.00042 -0.00002 1.56040 A2 1.86140 -0.00002 0.00103 -0.00104 -0.00001 1.86138 A3 2.09051 -0.00024 -0.00049 0.00035 -0.00014 2.09036 A4 1.91176 0.00007 -0.00033 0.00034 0.00001 1.91177 A5 2.26820 0.00016 0.00082 -0.00068 0.00014 2.26834 A6 1.95676 0.00007 0.00078 -0.00071 0.00007 1.95683 A7 1.78954 0.00007 0.00029 -0.00025 0.00005 1.78958 A8 1.78891 0.00022 0.00083 -0.00069 0.00014 1.78905 A9 1.87882 0.00003 0.00075 -0.00065 0.00010 1.87891 A10 1.90028 0.00002 0.00009 -0.00003 0.00007 1.90034 A11 1.93658 0.00003 0.00015 -0.00003 0.00011 1.93669 A12 1.92253 -0.00001 -0.00012 0.00017 0.00005 1.92258 A13 1.90736 0.00004 -0.00117 0.00105 -0.00011 1.90724 A14 1.91796 -0.00010 0.00031 -0.00051 -0.00020 1.91776 A15 1.93931 0.00003 -0.00031 0.00020 -0.00010 1.93920 A16 1.94449 -0.00004 -0.00032 0.00033 0.00001 1.94449 A17 1.85753 0.00001 -0.00036 0.00040 0.00004 1.85757 A18 1.92503 0.00002 -0.00008 0.00010 0.00002 1.92506 A19 1.91038 -0.00001 0.00094 -0.00092 0.00002 1.91040 A20 1.88490 -0.00001 0.00016 -0.00013 0.00002 1.88492 A21 1.91851 -0.00017 0.00014 -0.00019 -0.00005 1.91846 A22 1.90258 -0.00001 0.00006 -0.00015 -0.00009 1.90249 A23 1.88342 0.00016 0.00073 -0.00047 0.00026 1.88368 A24 1.89628 0.00004 -0.00105 0.00091 -0.00014 1.89614 A25 1.95518 -0.00000 -0.00004 0.00000 -0.00003 1.95514 A26 1.90730 -0.00001 0.00018 -0.00012 0.00006 1.90736 A27 2.14468 -0.00037 0.00045 -0.00074 -0.00029 2.14439 A28 2.10429 0.00028 -0.00045 0.00066 0.00021 2.10449 A29 2.03419 0.00009 0.00001 0.00007 0.00008 2.03428 A30 1.91974 -0.00004 -0.00151 0.00135 -0.00016 1.91958 A31 1.92866 0.00001 0.00020 -0.00020 -0.00000 1.92866 A32 1.92362 0.00002 0.00026 -0.00020 0.00005 1.92368 A33 1.89937 0.00001 0.00050 -0.00046 0.00004 1.89942 A34 1.89703 0.00001 0.00031 -0.00029 0.00003 1.89706 A35 1.89481 -0.00001 0.00026 -0.00022 0.00004 1.89485 A36 1.98382 -0.00004 -0.00021 0.00019 -0.00001 1.98381 A37 2.12139 0.00006 0.00057 -0.00049 0.00008 2.12147 A38 2.17786 -0.00002 -0.00039 0.00031 -0.00008 2.17779 A39 2.08205 -0.00019 -0.00013 -0.00004 -0.00017 2.08188 A40 2.04524 0.00019 0.00007 0.00012 0.00019 2.04543 A41 2.15587 0.00000 0.00006 -0.00008 -0.00002 2.15585 A42 2.13201 -0.00006 -0.00013 0.00006 -0.00007 2.13194 A43 2.05504 0.00001 -0.00150 0.00145 -0.00005 2.05498 A44 2.09612 0.00005 0.00163 -0.00151 0.00012 2.09624 A45 2.00170 -0.00001 -0.00033 0.00030 -0.00003 2.00167 A46 2.07289 -0.00001 -0.00047 0.00040 -0.00007 2.07282 A47 2.20848 0.00002 0.00080 -0.00070 0.00010 2.20858 A48 2.04908 -0.00002 0.00034 -0.00034 0.00000 2.04909 A49 2.11206 0.00001 0.00019 -0.00018 0.00002 2.11207 A50 2.12204 0.00001 -0.00054 0.00052 -0.00002 2.12202 A51 2.06738 0.00000 0.00044 -0.00041 0.00003 2.06741 A52 2.12316 0.00001 0.00049 -0.00047 0.00002 2.12318 A53 2.09265 -0.00001 -0.00093 0.00088 -0.00005 2.09260 A54 1.92843 -0.00018 -0.00026 0.00017 -0.00008 1.92835 A55 2.14045 0.00010 -0.00017 0.00025 0.00008 2.14053 A56 2.21428 0.00008 0.00043 -0.00043 0.00000 2.21428 A57 1.92206 -0.00003 0.00021 -0.00021 -0.00001 1.92205 A58 2.11019 0.00003 0.00060 -0.00057 0.00004 2.11023 A59 2.25086 0.00000 -0.00081 0.00078 -0.00003 2.25083 A60 2.06929 -0.00000 0.00034 -0.00034 0.00000 2.06929 A61 2.08607 0.00002 0.00040 -0.00037 0.00003 2.08610 A62 2.12783 -0.00001 -0.00073 0.00070 -0.00003 2.12780 A63 2.12598 0.00001 0.00032 -0.00023 0.00009 2.12607 A64 2.08085 -0.00001 -0.00054 0.00047 -0.00007 2.08078 A65 2.07635 -0.00000 0.00022 -0.00024 -0.00002 2.07633 A66 2.00588 -0.00019 -0.00054 0.00043 -0.00011 2.00577 A67 2.12184 0.00009 0.00032 -0.00025 0.00007 2.12191 A68 2.15544 0.00009 0.00022 -0.00018 0.00004 2.15547 A69 2.10795 0.00000 -0.00008 0.00009 0.00001 2.10796 A70 2.09861 -0.00001 -0.00040 0.00035 -0.00004 2.09857 A71 2.07653 0.00001 0.00047 -0.00044 0.00003 2.07656 A72 2.10727 -0.00002 -0.00053 0.00049 -0.00003 2.10723 A73 2.07188 -0.00002 -0.00092 0.00083 -0.00009 2.07179 A74 2.10404 0.00003 0.00145 -0.00133 0.00012 2.10416 A75 2.09001 0.00003 0.00034 -0.00027 0.00006 2.09007 A76 2.10297 0.00000 0.00052 -0.00047 0.00005 2.10303 A77 2.09018 -0.00003 -0.00086 0.00075 -0.00012 2.09007 A78 2.09050 0.00003 0.00069 -0.00059 0.00010 2.09060 A79 2.10279 -0.00000 0.00021 -0.00020 0.00001 2.10280 A80 2.08989 -0.00003 -0.00090 0.00079 -0.00011 2.08978 A81 2.09426 -0.00004 -0.00064 0.00051 -0.00012 2.09414 A82 2.09320 0.00002 0.00010 -0.00005 0.00005 2.09325 A83 2.09572 0.00002 0.00053 -0.00046 0.00007 2.09580 A84 3.14084 -0.00001 -0.00022 0.00015 -0.00007 3.14077 A85 3.14078 0.00001 0.00001 0.00006 0.00007 3.14086 D1 0.00504 0.00001 0.00004 -0.00009 -0.00005 0.00500 D2 -3.12116 0.00000 0.00128 -0.00100 0.00028 -3.12088 D3 -0.00487 0.00000 0.00027 -0.00013 0.00014 -0.00473 D4 3.12458 0.00000 0.00014 -0.00013 0.00001 3.12459 D5 -2.84066 -0.00005 0.00225 -0.00313 -0.00088 -2.84154 D6 -0.75676 -0.00004 0.00259 -0.00332 -0.00073 -0.75749 D7 1.35623 -0.00013 0.00313 -0.00399 -0.00087 1.35537 D8 3.00252 0.00003 0.00008 -0.00015 -0.00007 3.00245 D9 0.01504 0.00001 0.00000 -0.00013 -0.00013 0.01491 D10 -1.01802 0.00001 -0.00269 0.00279 0.00009 -1.01793 D11 1.05869 -0.00005 -0.00386 0.00369 -0.00017 1.05852 D12 3.12829 0.00002 -0.00320 0.00320 0.00000 3.12829 D13 1.93370 0.00001 -0.00276 0.00290 0.00014 1.93385 D14 -2.27277 -0.00005 -0.00392 0.00380 -0.00012 -2.27289 D15 -0.20317 0.00002 -0.00326 0.00331 0.00005 -0.20312 D16 -0.02259 -0.00000 0.00006 0.00014 0.00020 -0.02239 D17 3.12561 -0.00002 -0.00120 0.00108 -0.00012 3.12548 D18 -2.98948 0.00003 0.00015 0.00002 0.00017 -2.98931 D19 0.15872 0.00001 -0.00112 0.00096 -0.00015 0.15857 D20 -0.00367 -0.00002 -0.00035 0.00029 -0.00006 -0.00373 D21 3.12195 -0.00001 -0.00162 0.00122 -0.00040 3.12156 D22 -0.00023 0.00002 0.00058 -0.00040 0.00018 -0.00006 D23 -3.12614 0.00000 0.00054 -0.00052 0.00002 -3.12612 D24 -0.00312 -0.00001 -0.00007 0.00009 0.00002 -0.00310 D25 3.13081 -0.00000 -0.00021 0.00021 0.00000 3.13081 D26 0.01908 -0.00000 -0.00009 -0.00008 -0.00017 0.01890 D27 -3.12947 0.00002 0.00124 -0.00107 0.00017 -3.12930 D28 -0.00983 0.00001 0.00010 -0.00000 0.00009 -0.00973 D29 3.13960 0.00000 0.00024 -0.00013 0.00011 3.13971 D30 -0.91759 -0.00001 0.00204 -0.00291 -0.00087 -0.91846 D31 1.23654 0.00000 0.00149 -0.00239 -0.00091 1.23564 D32 -2.99604 -0.00002 0.00129 -0.00214 -0.00085 -2.99689 D33 -2.98726 -0.00004 0.00155 -0.00258 -0.00103 -2.98829 D34 -0.83312 -0.00003 0.00100 -0.00207 -0.00107 -0.83419 D35 1.21748 -0.00005 0.00080 -0.00182 -0.00102 1.21647 D36 1.18719 0.00006 0.00199 -0.00273 -0.00074 1.18645 D37 -2.94185 0.00008 0.00143 -0.00222 -0.00078 -2.94264 D38 -0.89125 0.00006 0.00124 -0.00196 -0.00073 -0.89198 D39 1.24867 -0.00016 -0.00580 -0.00103 -0.00683 1.24185 D40 -0.83189 -0.00007 -0.00531 -0.00129 -0.00660 -0.83850 D41 -2.94070 -0.00008 -0.00480 -0.00175 -0.00656 -2.94726 D42 -2.97805 -0.00012 -0.00490 -0.00174 -0.00664 -2.98469 D43 1.22456 -0.00003 -0.00442 -0.00200 -0.00642 1.21815 D44 -0.88424 -0.00004 -0.00391 -0.00246 -0.00637 -0.89061 D45 -0.87569 -0.00015 -0.00623 -0.00065 -0.00688 -0.88257 D46 -2.95626 -0.00006 -0.00575 -0.00091 -0.00665 -2.96291 D47 1.21812 -0.00007 -0.00524 -0.00137 -0.00661 1.21151 D48 -3.04906 0.00012 0.00099 0.00302 0.00401 -3.04505 D49 0.08491 0.00009 0.00212 0.00174 0.00386 0.08877 D50 1.16500 0.00004 0.00071 0.00319 0.00390 1.16890 D51 -1.98421 0.00001 0.00184 0.00190 0.00374 -1.98047 D52 -0.94652 0.00009 0.00141 0.00263 0.00404 -0.94248 D53 2.18746 0.00007 0.00253 0.00135 0.00388 2.19133 D54 1.11626 -0.00001 0.00119 -0.00104 0.00016 1.11642 D55 -0.98123 -0.00001 0.00141 -0.00120 0.00021 -0.98102 D56 -3.07554 -0.00002 0.00079 -0.00067 0.00012 -3.07541 D57 -1.04897 0.00001 0.00188 -0.00167 0.00021 -1.04876 D58 3.13673 0.00001 0.00209 -0.00184 0.00026 3.13698 D59 1.04242 -0.00000 0.00148 -0.00130 0.00017 1.04259 D60 -3.12044 0.00001 0.00115 -0.00100 0.00015 -3.12029 D61 1.06526 0.00001 0.00137 -0.00117 0.00020 1.06546 D62 -1.02905 0.00000 0.00075 -0.00063 0.00012 -1.02894 D63 1.88835 -0.00002 0.00142 -0.00168 -0.00026 1.88810 D64 -1.23608 -0.00002 0.00280 -0.00269 0.00010 -1.23597 D65 -2.23259 0.00000 0.00075 -0.00112 -0.00037 -2.23296 D66 0.92616 -0.00000 0.00212 -0.00213 -0.00001 0.92616 D67 -0.14562 -0.00000 0.00194 -0.00226 -0.00032 -0.14594 D68 3.01314 -0.00001 0.00332 -0.00327 0.00004 3.01318 D69 -0.00406 0.00005 0.00099 -0.00063 0.00036 -0.00370 D70 3.12931 -0.00000 0.00117 -0.00119 -0.00001 3.12930 D71 -3.13832 0.00007 -0.00009 0.00060 0.00051 -3.13780 D72 -0.00495 0.00002 0.00009 0.00005 0.00014 -0.00481 D73 -3.13155 -0.00000 -0.00142 0.00136 -0.00006 -3.13161 D74 0.01693 0.00001 -0.00160 0.00169 0.00009 0.01701 D75 0.00289 -0.00003 -0.00036 0.00015 -0.00021 0.00268 D76 -3.13182 -0.00001 -0.00054 0.00048 -0.00006 -3.13188 D77 3.13662 -0.00005 0.00034 -0.00070 -0.00036 3.13626 D78 -0.00230 -0.00004 0.00034 -0.00062 -0.00028 -0.00258 D79 0.00309 0.00000 0.00016 -0.00015 0.00001 0.00310 D80 -3.13583 0.00001 0.00016 -0.00007 0.00009 -3.13574 D81 0.00083 0.00002 0.00037 -0.00023 0.00014 0.00097 D82 -3.14132 0.00001 -0.00012 0.00017 0.00006 -3.14126 D83 3.13538 -0.00000 0.00055 -0.00056 -0.00001 3.13537 D84 -0.00677 -0.00001 0.00006 -0.00016 -0.00010 -0.00687 D85 0.00401 -0.00001 -0.00053 0.00032 -0.00021 0.00381 D86 -3.12418 -0.00001 -0.00040 0.00033 -0.00007 -3.12425 D87 3.12850 0.00000 -0.00051 0.00047 -0.00004 3.12845 D88 0.00030 0.00000 -0.00038 0.00048 0.00010 0.00040 D89 -2.95556 -0.00000 0.00083 -0.00093 -0.00010 -2.95566 D90 0.18856 0.00000 0.00146 -0.00150 -0.00004 0.18852 D91 0.20377 -0.00002 0.00080 -0.00107 -0.00027 0.20350 D92 -2.93530 -0.00001 0.00144 -0.00165 -0.00022 -2.93551 D93 -3.14145 0.00001 0.00005 0.00001 0.00006 -3.14139 D94 0.00099 -0.00001 -0.00016 0.00007 -0.00009 0.00090 D95 -0.00255 -0.00000 0.00005 -0.00008 -0.00002 -0.00257 D96 3.13989 -0.00003 -0.00015 -0.00001 -0.00017 3.13972 D97 3.13958 -0.00002 -0.00031 0.00018 -0.00013 3.13945 D98 -0.00287 0.00001 -0.00010 0.00011 0.00001 -0.00285 D99 -0.00146 -0.00001 0.00017 -0.00022 -0.00005 -0.00151 D100 3.13928 0.00001 0.00038 -0.00028 0.00010 3.13938 D101 -3.12984 0.00000 0.00073 -0.00068 0.00005 -3.12979 D102 0.02610 0.00000 0.00107 -0.00098 0.00009 0.02618 D103 0.00923 -0.00000 0.00010 -0.00010 -0.00000 0.00923 D104 -3.11802 -0.00000 0.00044 -0.00041 0.00003 -3.11799 D105 3.13145 -0.00000 -0.00078 0.00072 -0.00006 3.13139 D106 -0.00689 -0.00000 -0.00091 0.00083 -0.00009 -0.00697 D107 -0.00768 0.00000 -0.00017 0.00016 -0.00001 -0.00769 D108 3.13716 0.00000 -0.00030 0.00027 -0.00003 3.13713 D109 -0.00449 0.00000 0.00010 -0.00009 0.00002 -0.00448 D110 -3.13920 -0.00000 0.00006 -0.00005 0.00001 -3.13919 D111 3.12294 0.00000 -0.00024 0.00022 -0.00002 3.12292 D112 -0.01177 -0.00000 -0.00028 0.00026 -0.00003 -0.01180 D113 0.00143 -0.00000 0.00004 -0.00003 0.00001 0.00143 D114 -3.13817 0.00000 0.00009 -0.00009 -0.00000 -3.13817 D115 3.13971 -0.00000 0.00017 -0.00013 0.00003 3.13974 D116 0.00011 0.00000 0.00022 -0.00019 0.00002 0.00013 D117 -0.00191 -0.00000 -0.00023 0.00021 -0.00002 -0.00193 D118 -3.14044 -0.00000 -0.00032 0.00030 -0.00002 -3.14045 D119 3.13285 0.00000 -0.00018 0.00017 -0.00001 3.13284 D120 -0.00568 -0.00000 -0.00026 0.00026 -0.00001 -0.00569 D121 0.00343 0.00000 0.00016 -0.00015 0.00001 0.00344 D122 -3.14123 0.00000 0.00024 -0.00024 0.00000 -3.14123 D123 -3.14014 -0.00000 0.00011 -0.00010 0.00001 -3.14013 D124 -0.00162 0.00000 0.00019 -0.00018 0.00001 -0.00161 Item Value Threshold Converged? Maximum Force 0.000368 0.000002 NO RMS Force 0.000062 0.000001 NO Maximum Displacement 0.044321 0.000006 NO RMS Displacement 0.005499 0.000004 NO Predicted change in Energy=-4.492302D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749980 -1.667284 2.623586 2 9 0 -3.557916 -0.967488 1.769020 3 9 0 -6.961196 -0.892543 -1.451432 4 8 0 -0.770318 0.249886 -1.222993 5 7 0 -2.107085 1.984146 0.749020 6 7 0 1.548150 -1.080330 0.260225 7 7 0 -1.826942 2.689872 -0.367716 8 7 0 -3.692070 3.488502 0.620509 9 7 0 8.587484 0.985414 -1.727032 10 6 0 -1.492863 -0.227170 -0.113526 11 6 0 -0.878577 -1.597745 0.296075 12 6 0 -1.355293 0.788409 1.048888 13 6 0 -2.971339 -0.420249 -0.464248 14 6 0 -0.805519 -2.548172 -0.900134 15 6 0 0.481758 -1.427426 0.910167 16 6 0 -3.933234 -0.776413 0.481001 17 6 0 -3.421104 -0.233283 -1.772298 18 6 0 2.645551 -0.978155 1.082713 19 6 0 -5.276097 -0.940865 0.181672 20 6 0 -4.758381 -0.388492 -2.124939 21 6 0 -3.226897 2.462419 1.313015 22 6 0 2.399823 -1.258451 2.404350 23 6 0 -5.666633 -0.739711 -1.135889 24 6 0 3.930183 -0.573483 0.499359 25 6 0 -2.805805 3.580608 -0.397823 26 6 0 5.130007 -0.658923 1.221400 27 6 0 3.961702 -0.084496 -0.815358 28 6 0 6.329141 -0.257760 0.654148 29 6 0 5.155994 0.317898 -1.393255 30 6 0 6.347594 0.235001 -0.659148 31 6 0 7.582315 0.648503 -1.248485 32 1 0 -1.543131 -2.019945 1.057449 33 1 0 -0.300407 1.050106 1.160996 34 1 0 -1.727744 0.385362 1.989438 35 1 0 -0.128434 -2.146001 -1.655029 36 1 0 -1.794831 -2.678231 -1.346878 37 1 0 -0.435376 -3.526686 -0.583144 38 1 0 -0.967266 1.203447 -1.296108 39 1 0 -2.687752 0.035038 -2.524754 40 1 0 -5.990187 -1.213350 0.950068 41 1 0 -5.098933 -0.241462 -3.144095 42 1 0 -3.652246 2.041155 2.212854 43 1 0 3.082347 -1.235588 3.242415 44 1 0 -2.871713 4.323020 -1.180859 45 1 0 5.132752 -1.054666 2.232269 46 1 0 3.031997 -0.024166 -1.371308 47 1 0 7.254952 -0.327935 1.216110 48 1 0 5.175153 0.698501 -2.409516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447243 0.000000 3 F 8.756040 4.686069 0.000000 4 O 4.558839 4.266713 6.299547 0.000000 5 N 5.000976 3.443465 6.056378 2.946767 0.000000 6 N 2.562629 5.325514 8.681820 3.056910 4.794859 7 N 5.879900 4.575828 6.353637 2.793114 1.350418 8 N 7.094100 4.603578 5.845825 4.735374 2.189014 9 N 9.348323 12.788547 15.664102 9.400186 11.022799 10 C 3.820479 2.890760 5.668807 1.407327 2.451769 11 C 2.841539 3.121802 6.367837 2.394374 3.813703 12 C 3.597538 2.907458 6.364224 2.407000 1.443918 13 C 4.993799 2.372979 4.137215 2.422657 2.828439 14 C 3.951221 4.147124 6.398234 2.816842 4.995566 15 C 1.750794 4.155495 7.826928 2.988552 4.285662 16 C 5.226549 1.355126 3.593931 3.736432 3.320743 17 C 6.227206 3.619214 3.615222 2.749882 3.605645 18 C 2.538184 6.241325 9.935734 4.300294 5.610180 19 C 6.542495 2.339344 2.347109 4.867548 4.349737 20 C 7.384162 4.115734 2.357980 4.138319 4.573666 21 C 5.881122 3.475885 5.730874 4.166704 1.341945 22 C 1.713823 5.998580 10.130628 5.048019 5.793684 23 C 7.494463 3.596813 1.341200 4.996078 4.862372 24 C 3.977742 7.605189 11.069305 5.073376 6.561433 25 C 7.022314 5.093728 6.195679 3.989715 2.086181 26 C 4.708243 8.710631 12.385305 6.450955 7.719096 27 C 4.964545 8.000209 10.971200 4.761301 6.599752 28 C 6.082144 9.974996 13.471060 7.360956 8.729550 29 C 6.284021 9.358656 12.177637 5.929148 7.753583 30 C 6.762271 10.269426 13.379946 7.140225 8.747802 31 C 8.187588 11.654249 14.626336 8.362178 9.982907 32 H 2.799199 2.381881 6.076261 3.309045 4.055356 33 H 3.259861 3.879658 7.413823 2.558236 2.075148 34 H 3.279423 2.286552 6.392311 3.354807 2.058797 35 H 4.394011 4.987419 6.949765 2.517726 5.172294 36 H 4.823139 3.967862 5.467260 3.104649 5.121333 37 H 3.891730 4.672518 7.090766 3.845008 5.910883 38 H 5.153061 4.562832 6.351731 0.976430 2.468041 39 H 6.420382 4.494300 4.502749 2.327508 3.854061 40 H 6.959639 2.578192 2.610168 5.840401 5.034172 41 H 8.337200 5.200053 2.599430 4.761193 5.390809 42 H 5.770686 3.042667 5.743059 4.828996 2.129221 43 H 2.451376 6.807044 11.091556 6.081901 6.596507 44 H 7.967070 6.096076 6.633187 4.583455 3.127207 45 H 4.442647 8.703442 12.643555 6.963255 7.990596 46 H 4.885347 7.360602 10.031171 3.815062 5.910944 47 H 6.788925 10.845868 14.475269 8.407619 9.654617 48 H 7.107124 9.823552 12.277634 6.079286 8.041158 6 7 8 9 10 6 N 0.000000 7 N 5.099017 0.000000 8 N 6.961604 2.256790 0.000000 9 N 7.600573 10.640168 12.750052 0.000000 10 C 3.180461 2.947092 4.379673 10.280425 0.000000 11 C 2.481533 4.441135 5.821590 10.018581 1.556791 12 C 3.541773 2.417598 3.596462 10.324890 1.549688 13 C 4.624537 3.315391 4.120010 11.712254 1.531723 14 C 3.006784 5.363196 6.861921 10.069681 2.545240 15 C 1.296184 4.890319 6.455315 8.858860 2.527388 16 C 5.494240 4.143901 4.274005 12.835412 2.571097 17 C 5.435266 3.613729 4.432903 12.070354 2.543555 18 C 1.375215 5.963335 7.767245 6.859798 4.372807 19 C 6.826124 5.037932 4.724512 14.126308 3.861265 20 C 6.777904 4.599728 4.868838 13.422297 3.838673 21 C 6.038254 2.199197 1.322421 12.288329 3.503681 22 C 2.313946 6.413981 7.926337 7.771125 4.749342 23 C 7.356511 5.205320 4.986143 14.370294 4.327618 24 C 2.447072 6.674263 8.637890 5.392349 5.468546 25 C 6.412043 1.323817 1.353126 11.760478 4.037798 26 C 3.732444 7.882820 9.766844 4.832312 6.769848 27 C 2.823791 6.434741 8.567862 4.834637 5.501382 28 C 4.867203 8.732378 10.698611 3.509361 7.859644 29 C 4.207800 7.445763 9.612295 3.511709 6.792798 30 C 5.060633 8.540161 10.630976 2.592412 7.872996 31 C 6.455712 9.668353 11.775844 1.163134 9.187698 32 H 3.327831 4.928896 5.928899 10.927711 2.141904 33 H 2.960964 2.712213 4.212040 9.345560 2.162821 34 H 3.983706 3.297996 3.919441 10.980716 2.202912 35 H 2.759491 5.284673 7.044515 9.261650 2.814216 36 H 4.038761 5.456768 6.745274 11.016319 2.760443 37 H 3.260415 6.374046 7.827369 10.152808 3.496516 38 H 3.736995 1.952027 4.039734 9.566947 1.929097 39 H 5.190666 3.527314 4.777839 11.343303 2.703799 40 H 7.571004 5.856988 5.243793 14.983655 4.725432 41 H 7.515105 5.196819 5.483077 13.814170 4.710445 42 H 6.371856 3.226750 2.152199 12.901483 3.901318 43 H 3.357279 7.248682 8.665110 7.741756 5.762967 44 H 7.127980 2.102361 2.148100 11.947849 4.872848 45 H 4.091330 8.319784 10.055626 5.636768 7.077166 46 H 2.445237 5.655305 7.843420 5.657669 4.700806 47 H 5.835016 9.700333 11.608498 3.487494 8.848862 48 H 4.842201 7.560677 9.777157 3.491719 7.112726 11 12 13 14 15 11 C 0.000000 12 C 2.547100 0.000000 13 C 2.518778 2.522308 0.000000 14 C 1.529563 3.903039 3.067382 0.000000 15 C 1.502208 2.881653 3.850623 2.488040 0.000000 16 C 3.168551 3.068704 1.394844 3.850879 4.483320 17 C 3.550263 3.642872 1.395794 3.600092 4.884048 18 C 3.663628 4.373631 5.852675 4.278612 2.216668 19 C 4.447782 4.372089 2.449523 4.872352 5.824118 20 C 4.730379 4.799925 2.439759 4.667921 6.144128 21 C 4.799345 2.524871 3.396137 5.988916 5.389555 22 C 3.912525 4.486403 6.146610 4.780922 2.437234 23 C 5.070722 5.069128 2.796027 5.191969 6.516288 24 C 4.920834 5.485708 6.970152 5.318350 3.576258 25 C 5.568756 3.463139 4.004831 6.466483 6.131828 26 C 6.151478 6.647077 8.278295 6.580321 4.721618 27 C 5.191677 5.701562 6.950041 5.366869 4.109855 28 C 7.339957 7.765360 9.368892 7.652787 5.968714 29 C 6.552829 6.970101 8.213493 6.633036 5.495489 30 C 7.515913 7.909369 9.343974 7.679267 6.295590 31 C 8.889206 9.229211 10.636582 8.983086 7.706307 32 H 1.095251 2.814641 2.629518 2.157597 2.114934 33 H 2.844906 1.092629 3.455031 4.177440 2.610146 34 H 2.742495 1.088944 2.866376 4.219686 3.054984 35 H 2.161043 4.174580 3.532462 1.090895 2.732932 36 H 2.169393 4.236801 2.694752 1.093268 3.441167 37 H 2.165702 4.704234 4.011882 1.093151 2.734594 38 H 3.223289 2.412847 2.710108 3.775924 3.726770 39 H 3.727757 3.887664 2.129176 3.585410 4.897272 40 H 5.167594 5.049659 3.426769 5.664432 6.475608 41 H 5.611210 5.714594 3.426398 5.365601 6.999119 42 H 4.960734 2.863596 3.699868 6.233496 5.551399 43 H 4.949848 5.347968 7.145014 5.830874 3.498463 44 H 6.419454 4.445759 4.798131 7.180616 6.977520 45 H 6.338758 6.847776 8.564459 6.877904 4.849602 46 H 4.533090 5.076016 6.084380 4.617265 3.698376 47 H 8.283307 8.683923 10.363839 8.624334 6.868671 48 H 7.017166 7.390221 8.449911 6.970477 6.129259 16 17 18 19 20 16 C 0.000000 17 C 2.373736 0.000000 18 C 6.609324 6.746127 0.000000 19 C 1.385614 2.785619 7.972815 0.000000 20 C 2.760847 1.391674 8.090423 2.427673 0.000000 21 C 3.417775 4.101668 6.810010 4.130557 4.721511 22 C 6.636207 7.237303 1.373198 7.997557 8.515349 23 C 2.370729 2.388281 8.606478 1.388865 1.387982 24 C 7.866056 7.701791 1.467767 9.219083 9.078123 25 C 4.585527 4.100431 7.258897 5.184773 4.748604 26 C 9.094192 9.069999 2.508717 10.461717 10.442764 27 C 8.030524 7.446052 2.476601 9.330829 8.823110 28 C 10.276931 10.047662 3.777760 11.634922 11.431254 29 C 9.344754 8.603144 3.756661 10.625131 9.966403 30 C 10.393186 9.843061 4.267429 11.713234 11.219624 31 C 11.731555 11.051115 5.696678 13.034961 12.415165 32 H 2.755223 3.837500 4.316367 3.983270 4.809060 33 H 4.122620 4.471024 3.577519 5.447985 5.721929 34 H 2.913638 4.171432 4.669801 4.197346 5.168337 35 H 4.573281 3.809713 4.068673 5.596808 4.974541 36 H 3.395707 2.967072 5.339492 4.180206 3.825037 37 H 4.575087 4.601648 4.331536 5.541119 5.560015 38 H 3.984335 2.883101 4.844650 5.034673 4.194495 39 H 3.353243 1.084431 6.518014 3.869968 2.150985 40 H 2.154529 3.869366 8.639959 1.083792 3.413708 41 H 3.845303 2.167257 8.853568 3.403128 1.084562 42 H 3.319180 4.594337 7.075005 3.956645 5.093444 43 H 7.553451 8.273260 2.218417 8.906099 9.539553 44 H 5.467433 4.627259 7.979124 5.945254 5.162282 45 H 9.237773 9.480489 2.741076 10.609526 10.828830 46 H 7.246472 6.468928 2.661138 8.501559 7.835221 47 H 11.221276 11.086826 4.656947 12.588604 12.469421 48 H 9.669187 8.670058 4.626632 10.891759 9.996882 21 22 23 24 25 21 C 0.000000 22 C 6.833437 0.000000 23 C 4.712014 8.824404 0.000000 24 C 7.816811 2.537750 9.736557 0.000000 25 C 2.086776 7.639845 5.233950 7.964605 0.000000 26 C 8.921267 3.035244 11.051279 1.402932 9.141805 27 C 7.917873 3.766186 9.655925 1.403062 7.707560 28 C 9.957477 4.416348 12.138167 2.424590 9.964284 29 C 9.066187 4.950067 10.877226 2.424698 8.661778 30 C 10.026051 5.215392 12.063125 2.799939 9.749158 31 C 11.255694 6.621020 13.321953 4.229217 10.827461 32 H 4.794994 4.235670 4.842830 5.688663 5.922698 33 H 3.253011 3.763856 6.105367 4.579487 3.887207 34 H 2.649372 4.462184 5.152505 5.928900 4.131685 35 H 6.296609 4.863990 5.737491 4.856602 6.445380 36 H 5.962560 5.803673 4.335115 6.372939 6.410604 37 H 6.874401 4.701953 5.953050 5.380644 7.494458 38 H 3.674026 5.575987 5.087788 5.510553 3.136564 39 H 4.572890 7.200875 3.376820 7.301549 4.136282 40 H 4.612893 8.515236 2.163385 9.951197 5.910933 41 H 5.539072 9.383542 2.145560 9.742173 5.235328 42 H 1.080784 6.895767 4.796359 8.201562 3.146746 43 H 7.563359 1.081070 9.795922 2.946450 8.433113 44 H 3.131677 8.473230 5.783152 8.547787 1.081048 45 H 9.115845 2.745913 11.316819 2.163489 9.561581 46 H 7.249996 4.022275 8.731185 2.146598 6.929790 47 H 10.847333 5.084295 13.140351 3.410002 10.913310 48 H 9.357515 5.891131 11.010673 3.410197 8.720616 26 27 28 29 30 26 C 0.000000 27 C 2.417288 0.000000 28 C 1.385867 2.791815 0.000000 29 C 2.791285 1.386442 2.428892 0.000000 30 C 2.412070 2.412252 1.402819 1.402032 0.000000 31 C 3.717998 3.719372 2.451892 2.453017 1.429279 32 H 6.812490 6.128340 8.077166 7.506646 8.384213 33 H 5.693314 4.833102 6.776305 6.068990 6.940694 34 H 6.979194 6.360616 8.192069 7.670268 8.499923 35 H 6.175471 4.656615 7.113229 5.836481 6.971362 36 H 7.656829 6.336218 8.709863 7.569209 8.675194 37 H 6.515667 5.588997 7.614161 6.833778 7.756594 38 H 6.854415 5.117094 7.692606 6.187726 7.406132 39 H 8.696700 6.866700 9.565328 7.929985 9.228106 40 H 11.137312 10.170110 12.359877 11.492313 12.526298 41 H 11.129376 9.356429 12.042748 10.418342 11.722839 42 H 9.241286 8.465262 10.360630 9.672576 10.559706 43 H 2.934273 4.308573 4.265788 5.310628 5.295911 44 H 9.727184 8.139739 10.440618 8.973862 10.098500 45 H 1.085576 3.405967 2.134682 3.876712 3.391073 46 H 3.395098 1.084929 3.876622 2.151477 3.401106 47 H 2.150576 3.877063 1.085289 3.410500 2.157960 48 H 3.876620 2.151020 3.410595 1.085362 2.157136 31 32 33 34 35 31 C 0.000000 32 H 9.783236 0.000000 33 H 8.252527 3.313653 0.000000 34 H 9.860557 2.586153 1.779182 0.000000 35 H 8.211589 3.061828 4.263177 4.716750 0.000000 36 H 9.950262 2.505490 4.735318 4.530023 1.776262 37 H 9.064119 2.487757 4.899721 4.857212 1.774667 38 H 8.567705 4.032506 2.550603 3.470216 3.471494 39 H 10.367231 4.285474 4.507165 4.628419 3.473249 40 H 13.874904 4.520889 6.127098 4.669539 6.482015 41 H 12.852993 5.784436 6.574786 6.173409 5.527245 42 H 11.837893 4.719731 3.650124 2.548582 6.701496 43 H 6.630814 5.175358 4.582545 5.228231 5.926460 44 H 11.081216 6.856264 4.775758 5.183107 7.042631 45 H 4.584407 6.846851 5.924264 7.014203 6.631906 46 H 4.601409 5.551016 4.321057 5.841015 3.817199 47 H 2.671110 8.960711 7.680201 9.044095 8.127927 48 H 2.672998 8.033998 6.546292 8.191388 6.065351 36 37 38 39 40 36 H 0.000000 37 H 1.775186 0.000000 38 H 3.969241 4.813043 0.000000 39 H 3.089746 4.639928 2.415537 0.000000 40 H 5.002284 6.209524 6.009655 4.953679 0.000000 41 H 4.481620 6.252994 4.751156 2.504761 4.301287 42 H 6.196313 7.011898 4.497075 5.234470 4.201477 43 H 6.850525 5.679648 6.553354 8.256438 9.357682 44 H 7.085531 8.240806 3.656765 4.497408 6.702024 45 H 7.964776 6.711294 7.399915 9.218297 11.197723 46 H 5.508442 4.991145 4.184112 5.835192 9.391632 47 H 9.694915 8.521177 8.732769 10.629355 13.277366 48 H 7.817430 7.257126 6.262904 7.891688 11.815532 41 42 43 44 45 41 H 0.000000 42 H 6.000013 0.000000 43 H 10.426367 7.559879 0.000000 44 H 5.445117 4.163343 9.268997 0.000000 45 H 11.586801 9.314540 2.292878 10.229389 0.000000 46 H 8.324783 7.860716 4.770379 7.334036 4.296610 47 H 13.101044 11.205938 4.726561 11.398517 2.462610 48 H 10.343113 10.054451 6.329681 8.910600 4.962011 46 47 48 46 H 0.000000 47 H 4.961891 0.000000 48 H 2.488623 4.303986 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2862771 0.0631624 0.0603761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4159165362 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3615711000 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= 0.000361 0.000165 0.000027 Rot= 1.000000 -0.000002 -0.000028 -0.000014 Ang= -0.00 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 3.66D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1348 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3340 2936. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431234 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 -0.000008997 -0.000007740 -0.000029387 2 9 0.000016369 -0.000021454 0.000005646 3 9 0.000038446 0.000012759 0.000016838 4 8 -0.000000027 -0.000034018 0.000042733 5 7 -0.000017708 -0.000113525 0.000061123 6 7 -0.000021629 -0.000071952 0.000063718 7 7 -0.000129113 0.000063647 0.000010359 8 7 0.000178389 -0.000093047 -0.000045720 9 7 -0.000034701 -0.000013681 0.000016277 10 6 -0.000001727 0.000022986 0.000002537 11 6 0.000000179 0.000049440 -0.000057743 12 6 0.000032401 0.000007796 0.000012694 13 6 -0.000019874 0.000045358 0.000012509 14 6 -0.000008729 -0.000055603 -0.000038719 15 6 -0.000014574 0.000051386 0.000025544 16 6 -0.000016438 0.000014065 0.000015609 17 6 -0.000009882 0.000009459 -0.000012581 18 6 -0.000023476 0.000029841 0.000015622 19 6 0.000033896 0.000007744 0.000016092 20 6 -0.000002441 -0.000013654 0.000015541 21 6 -0.000027635 -0.000077437 0.000108855 22 6 0.000046224 0.000004032 0.000001011 23 6 -0.000051656 -0.000016056 -0.000049583 24 6 0.000038880 -0.000026953 0.000015963 25 6 -0.000021457 0.000170401 -0.000146615 26 6 0.000019582 0.000022310 -0.000024048 27 6 0.000009309 0.000023803 -0.000060162 28 6 -0.000061154 -0.000021952 0.000021472 29 6 -0.000009558 -0.000022037 0.000049309 30 6 0.000008819 0.000010593 -0.000033453 31 6 0.000040528 0.000018831 -0.000021351 32 1 -0.000018139 -0.000019408 0.000029771 33 1 0.000005604 0.000003816 -0.000003139 34 1 -0.000014072 -0.000005752 -0.000013008 35 1 0.000001078 0.000007294 0.000015112 36 1 0.000014550 -0.000012160 0.000000178 37 1 0.000000256 0.000000196 -0.000009095 38 1 0.000009069 0.000039453 -0.000049342 39 1 0.000017868 0.000012346 0.000014000 40 1 -0.000003503 -0.000000044 -0.000000935 41 1 -0.000005602 0.000001162 -0.000000729 42 1 -0.000009621 -0.000013047 0.000015600 43 1 0.000015223 -0.000003412 -0.000003417 44 1 0.000002069 0.000013799 -0.000017865 45 1 -0.000005054 -0.000005701 0.000016605 46 1 -0.000005093 -0.000001368 0.000007526 47 1 0.000010932 0.000000987 0.000001119 48 1 0.000002191 0.000006497 -0.000012472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178389 RMS 0.000039772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176880 RMS 0.000028016 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= -3.25D-06 DEPred=-4.49D-06 R= 7.24D-01 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 3.3883D-01 6.6954D-02 Trust test= 7.24D-01 RLast= 2.23D-02 DXMaxT set to 2.01D-01 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00353 0.00416 0.00668 0.00736 0.00986 Eigenvalues --- 0.01021 0.01189 0.01313 0.01493 0.01692 Eigenvalues --- 0.01694 0.01698 0.01781 0.01800 0.01840 Eigenvalues --- 0.01982 0.02055 0.02062 0.02124 0.02131 Eigenvalues --- 0.02165 0.02166 0.02170 0.02176 0.02191 Eigenvalues --- 0.02198 0.02202 0.02220 0.02223 0.02241 Eigenvalues --- 0.02248 0.02261 0.02348 0.02419 0.02495 Eigenvalues --- 0.02551 0.02578 0.02655 0.03984 0.04861 Eigenvalues --- 0.05056 0.05459 0.05514 0.05642 0.05695 Eigenvalues --- 0.05960 0.06396 0.07441 0.09064 0.12657 Eigenvalues --- 0.13452 0.15882 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16005 0.16023 0.16214 0.16828 Eigenvalues --- 0.17148 0.18743 0.19990 0.21619 0.22159 Eigenvalues --- 0.22477 0.22670 0.23252 0.23569 0.23706 Eigenvalues --- 0.24010 0.24501 0.24551 0.24825 0.24975 Eigenvalues --- 0.24997 0.24999 0.25000 0.25097 0.26121 Eigenvalues --- 0.27520 0.27791 0.28813 0.29238 0.29383 Eigenvalues --- 0.30052 0.32136 0.32893 0.33265 0.34316 Eigenvalues --- 0.34447 0.34474 0.34497 0.34758 0.35246 Eigenvalues --- 0.35328 0.35346 0.35364 0.35406 0.35445 Eigenvalues --- 0.35546 0.35765 0.35875 0.35885 0.35975 Eigenvalues --- 0.36312 0.39147 0.40957 0.41526 0.42204 Eigenvalues --- 0.42757 0.42946 0.43929 0.45156 0.45625 Eigenvalues --- 0.46397 0.46672 0.47102 0.47376 0.47433 Eigenvalues --- 0.47626 0.47893 0.48078 0.49150 0.51695 Eigenvalues --- 0.52575 0.52977 0.55002 0.56012 0.60043 Eigenvalues --- 0.61754 0.64971 1.25719 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.25728424D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.69367 0.20367 0.13627 -0.03199 -0.01825 RFO-DIIS coefs: 0.01662 Iteration 1 RMS(Cart)= 0.00266969 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30852 -0.00000 0.00002 -0.00001 0.00001 3.30853 R2 3.23866 0.00004 -0.00003 0.00019 0.00016 3.23882 R3 2.56082 0.00001 -0.00001 0.00007 0.00007 2.56088 R4 2.53450 -0.00004 0.00001 -0.00013 -0.00012 2.53438 R5 2.65946 0.00001 -0.00001 -0.00003 -0.00004 2.65942 R6 1.84518 0.00004 -0.00001 0.00004 0.00003 1.84522 R7 2.55192 0.00014 -0.00003 0.00018 0.00015 2.55207 R8 2.72861 -0.00002 -0.00001 -0.00009 -0.00009 2.72852 R9 2.53591 -0.00004 0.00002 -0.00003 -0.00001 2.53589 R10 2.44943 -0.00005 0.00001 -0.00012 -0.00011 2.44932 R11 2.59878 -0.00000 0.00002 -0.00008 -0.00006 2.59872 R12 2.50165 -0.00002 0.00000 -0.00001 -0.00001 2.50164 R13 2.49901 0.00005 -0.00001 -0.00001 -0.00002 2.49899 R14 2.55704 -0.00002 0.00002 -0.00008 -0.00007 2.55697 R15 2.19800 -0.00004 0.00001 -0.00006 -0.00005 2.19796 R16 2.94191 0.00003 0.00001 0.00001 0.00002 2.94193 R17 2.92849 -0.00005 -0.00000 -0.00016 -0.00016 2.92832 R18 2.89454 -0.00001 0.00010 -0.00022 -0.00012 2.89441 R19 2.89046 0.00006 0.00002 0.00010 0.00012 2.89058 R20 2.83876 0.00003 -0.00003 0.00009 0.00006 2.83883 R21 2.06972 0.00004 -0.00003 0.00016 0.00013 2.06986 R22 2.06477 0.00001 0.00000 0.00002 0.00002 2.06479 R23 2.05781 -0.00000 -0.00002 0.00005 0.00003 2.05784 R24 2.63587 -0.00001 0.00005 -0.00012 -0.00008 2.63580 R25 2.63767 -0.00000 0.00003 -0.00009 -0.00006 2.63761 R26 2.06149 -0.00001 0.00002 -0.00005 -0.00003 2.06146 R27 2.06598 -0.00001 -0.00002 0.00002 -0.00000 2.06597 R28 2.06576 -0.00000 -0.00000 0.00001 0.00000 2.06576 R29 2.61843 -0.00002 0.00000 -0.00003 -0.00003 2.61840 R30 2.62988 0.00001 -0.00001 0.00003 0.00001 2.62990 R31 2.04928 0.00001 -0.00000 0.00002 0.00002 2.04930 R32 2.59497 -0.00002 0.00000 -0.00003 -0.00003 2.59494 R33 2.77368 0.00002 -0.00000 0.00002 0.00002 2.77370 R34 2.62458 0.00003 -0.00001 0.00005 0.00005 2.62462 R35 2.04807 0.00000 0.00001 -0.00001 -0.00001 2.04806 R36 2.62291 -0.00001 0.00000 -0.00001 -0.00001 2.62289 R37 2.04952 0.00000 0.00001 -0.00001 -0.00000 2.04952 R38 2.04239 0.00002 -0.00001 0.00007 0.00005 2.04244 R39 2.04293 0.00001 0.00000 -0.00000 0.00000 2.04293 R40 2.65116 -0.00002 0.00002 -0.00010 -0.00008 2.65108 R41 2.65140 0.00003 0.00002 -0.00003 -0.00001 2.65139 R42 2.04288 0.00002 -0.00001 0.00006 0.00005 2.04293 R43 2.61891 -0.00003 0.00000 -0.00005 -0.00005 2.61886 R44 2.05144 0.00002 -0.00001 0.00008 0.00006 2.05151 R45 2.62000 -0.00002 -0.00001 0.00001 -0.00001 2.61999 R46 2.05022 0.00000 -0.00001 0.00003 0.00002 2.05024 R47 2.65094 0.00002 0.00002 -0.00003 -0.00002 2.65093 R48 2.05090 0.00001 -0.00000 0.00003 0.00002 2.05092 R49 2.64946 -0.00001 0.00002 -0.00007 -0.00005 2.64940 R50 2.05104 0.00001 -0.00000 0.00003 0.00003 2.05107 R51 2.70095 0.00001 -0.00002 0.00009 0.00007 2.70101 A1 1.56040 0.00002 -0.00000 0.00004 0.00003 1.56044 A2 1.86138 0.00009 -0.00005 0.00040 0.00035 1.86173 A3 2.09036 0.00008 -0.00003 0.00013 0.00010 2.09047 A4 1.91177 -0.00004 0.00002 -0.00011 -0.00008 1.91169 A5 2.26834 -0.00004 -0.00003 0.00002 -0.00000 2.26834 A6 1.95683 0.00005 -0.00003 0.00021 0.00018 1.95701 A7 1.78958 0.00011 -0.00009 0.00042 0.00033 1.78991 A8 1.78905 0.00018 -0.00011 0.00063 0.00052 1.78956 A9 1.87891 -0.00000 -0.00003 0.00016 0.00013 1.87904 A10 1.90034 0.00002 -0.00010 0.00025 0.00015 1.90049 A11 1.93669 0.00001 -0.00003 0.00018 0.00015 1.93684 A12 1.92258 -0.00002 -0.00009 -0.00001 -0.00010 1.92248 A13 1.90724 0.00002 0.00016 -0.00025 -0.00009 1.90715 A14 1.91776 -0.00003 0.00009 -0.00032 -0.00023 1.91754 A15 1.93920 0.00004 0.00010 0.00004 0.00014 1.93934 A16 1.94449 -0.00001 -0.00011 0.00012 0.00001 1.94450 A17 1.85757 -0.00001 -0.00001 -0.00007 -0.00008 1.85749 A18 1.92506 -0.00001 -0.00003 0.00006 0.00003 1.92508 A19 1.91040 -0.00000 0.00007 -0.00002 0.00005 1.91045 A20 1.88492 -0.00000 -0.00003 -0.00014 -0.00016 1.88476 A21 1.91846 -0.00001 -0.00007 0.00001 -0.00006 1.91840 A22 1.90249 0.00003 -0.00001 0.00022 0.00021 1.90270 A23 1.88368 -0.00002 0.00000 -0.00009 -0.00008 1.88359 A24 1.89614 0.00000 0.00002 -0.00005 -0.00003 1.89610 A25 1.95514 -0.00000 0.00007 -0.00021 -0.00014 1.95500 A26 1.90736 0.00001 -0.00001 0.00014 0.00013 1.90748 A27 2.14439 -0.00002 0.00014 -0.00030 -0.00017 2.14422 A28 2.10449 0.00000 -0.00009 0.00017 0.00008 2.10457 A29 2.03428 0.00002 -0.00004 0.00013 0.00009 2.03437 A30 1.91958 -0.00003 0.00005 -0.00033 -0.00028 1.91930 A31 1.92866 0.00002 0.00002 0.00009 0.00011 1.92877 A32 1.92368 0.00001 -0.00002 0.00010 0.00008 1.92376 A33 1.89942 0.00000 -0.00001 0.00009 0.00007 1.89949 A34 1.89706 0.00000 -0.00003 0.00003 0.00000 1.89706 A35 1.89485 -0.00001 -0.00002 0.00003 0.00001 1.89486 A36 1.98381 -0.00004 0.00001 -0.00012 -0.00011 1.98370 A37 2.12147 0.00005 -0.00005 0.00024 0.00020 2.12167 A38 2.17779 -0.00001 0.00004 -0.00012 -0.00008 2.17771 A39 2.08188 -0.00001 0.00009 -0.00018 -0.00010 2.08178 A40 2.04543 0.00002 -0.00010 0.00025 0.00015 2.04558 A41 2.15585 -0.00001 0.00001 -0.00006 -0.00005 2.15580 A42 2.13194 -0.00001 0.00003 -0.00009 -0.00006 2.13189 A43 2.05498 -0.00002 0.00002 -0.00019 -0.00017 2.05481 A44 2.09624 0.00003 -0.00005 0.00028 0.00023 2.09647 A45 2.00167 -0.00000 0.00002 -0.00005 -0.00004 2.00163 A46 2.07282 0.00001 0.00001 -0.00007 -0.00006 2.07276 A47 2.20858 -0.00000 -0.00003 0.00013 0.00010 2.20868 A48 2.04909 0.00001 0.00000 0.00004 0.00004 2.04912 A49 2.11207 -0.00000 -0.00000 0.00002 0.00002 2.11209 A50 2.12202 -0.00001 -0.00000 -0.00006 -0.00006 2.12196 A51 2.06741 -0.00000 -0.00001 0.00004 0.00003 2.06744 A52 2.12318 0.00001 -0.00000 0.00005 0.00004 2.12323 A53 2.09260 -0.00000 0.00001 -0.00009 -0.00008 2.09252 A54 1.92835 -0.00008 0.00005 -0.00030 -0.00026 1.92809 A55 2.14053 0.00004 -0.00003 0.00018 0.00015 2.14068 A56 2.21428 0.00004 -0.00002 0.00012 0.00011 2.21439 A57 1.92205 -0.00003 0.00000 -0.00007 -0.00006 1.92199 A58 2.11023 0.00003 -0.00001 0.00013 0.00012 2.11035 A59 2.25083 0.00000 0.00001 -0.00007 -0.00006 2.25077 A60 2.06929 -0.00000 0.00000 -0.00000 0.00000 2.06929 A61 2.08610 0.00001 -0.00001 0.00006 0.00006 2.08616 A62 2.12780 -0.00000 0.00000 -0.00006 -0.00006 2.12774 A63 2.12607 -0.00001 -0.00002 0.00007 0.00005 2.12613 A64 2.08078 0.00001 0.00001 -0.00007 -0.00006 2.08073 A65 2.07633 0.00001 0.00001 -0.00001 0.00000 2.07633 A66 2.00577 -0.00017 0.00012 -0.00063 -0.00051 2.00526 A67 2.12191 0.00008 -0.00007 0.00032 0.00025 2.12217 A68 2.15547 0.00009 -0.00006 0.00031 0.00026 2.15573 A69 2.10796 -0.00000 -0.00001 0.00000 -0.00000 2.10796 A70 2.09857 -0.00000 0.00002 -0.00007 -0.00006 2.09851 A71 2.07656 0.00001 -0.00001 0.00007 0.00006 2.07662 A72 2.10723 -0.00001 0.00001 -0.00008 -0.00007 2.10716 A73 2.07179 -0.00000 0.00002 -0.00014 -0.00012 2.07167 A74 2.10416 0.00002 -0.00003 0.00022 0.00019 2.10435 A75 2.09007 0.00001 -0.00002 0.00011 0.00009 2.09016 A76 2.10303 -0.00000 -0.00001 0.00007 0.00006 2.10308 A77 2.09007 -0.00001 0.00004 -0.00018 -0.00014 2.08992 A78 2.09060 0.00001 -0.00003 0.00016 0.00013 2.09073 A79 2.10280 -0.00000 -0.00000 0.00001 0.00001 2.10281 A80 2.08978 -0.00001 0.00004 -0.00017 -0.00014 2.08964 A81 2.09414 -0.00001 0.00004 -0.00019 -0.00015 2.09399 A82 2.09325 0.00001 -0.00002 0.00008 0.00006 2.09331 A83 2.09580 0.00001 -0.00002 0.00011 0.00009 2.09589 A84 3.14077 -0.00000 -0.00001 -0.00014 -0.00015 3.14062 A85 3.14086 0.00000 -0.00001 0.00014 0.00013 3.14099 D1 0.00500 0.00001 0.00012 0.00023 0.00036 0.00535 D2 -3.12088 -0.00000 -0.00012 0.00013 0.00000 -3.12088 D3 -0.00473 -0.00000 -0.00019 0.00012 -0.00006 -0.00479 D4 3.12459 0.00000 -0.00005 0.00004 -0.00001 3.12458 D5 -2.84154 0.00000 0.00049 -0.00121 -0.00072 -2.84226 D6 -0.75749 -0.00001 0.00031 -0.00099 -0.00068 -0.75817 D7 1.35537 -0.00002 0.00034 -0.00111 -0.00077 1.35460 D8 3.00245 0.00001 0.00012 0.00022 0.00033 3.00278 D9 0.01491 0.00001 0.00029 -0.00006 0.00023 0.01514 D10 -1.01793 -0.00000 0.00017 0.00002 0.00019 -1.01774 D11 1.05852 0.00001 0.00014 0.00010 0.00024 1.05876 D12 3.12829 0.00002 0.00012 0.00033 0.00046 3.12875 D13 1.93385 -0.00000 -0.00004 0.00035 0.00031 1.93416 D14 -2.27289 0.00001 -0.00007 0.00043 0.00036 -2.27253 D15 -0.20312 0.00002 -0.00008 0.00066 0.00058 -0.20254 D16 -0.02239 -0.00001 -0.00032 0.00012 -0.00020 -0.02259 D17 3.12548 -0.00000 -0.00007 -0.00015 -0.00022 3.12526 D18 -2.98931 -0.00002 -0.00012 -0.00020 -0.00033 -2.98964 D19 0.15857 -0.00001 0.00013 -0.00048 -0.00035 0.15822 D20 -0.00373 -0.00001 -0.00002 -0.00053 -0.00055 -0.00428 D21 3.12156 -0.00000 0.00023 -0.00041 -0.00018 3.12138 D22 -0.00006 0.00001 -0.00013 0.00064 0.00051 0.00045 D23 -3.12612 0.00000 0.00001 0.00017 0.00018 -3.12594 D24 -0.00310 -0.00001 -0.00017 -0.00001 -0.00018 -0.00328 D25 3.13081 -0.00000 -0.00007 -0.00001 -0.00008 3.13073 D26 0.01890 0.00001 0.00019 -0.00011 0.00009 0.01899 D27 -3.12930 -0.00000 -0.00007 0.00018 0.00011 -3.12919 D28 -0.00973 0.00000 -0.00001 0.00007 0.00006 -0.00967 D29 3.13971 -0.00000 -0.00012 0.00007 -0.00004 3.13967 D30 -0.91846 0.00001 0.00214 0.00007 0.00221 -0.91625 D31 1.23564 0.00002 0.00209 0.00026 0.00235 1.23799 D32 -2.99689 -0.00000 0.00200 0.00012 0.00211 -2.99478 D33 -2.98829 -0.00001 0.00233 -0.00032 0.00201 -2.98628 D34 -0.83419 0.00000 0.00228 -0.00013 0.00216 -0.83204 D35 1.21647 -0.00002 0.00219 -0.00027 0.00192 1.21838 D36 1.18645 0.00003 0.00217 0.00024 0.00241 1.18886 D37 -2.94264 0.00004 0.00212 0.00043 0.00255 -2.94008 D38 -0.89198 0.00002 0.00203 0.00028 0.00231 -0.88967 D39 1.24185 0.00004 0.00114 0.00019 0.00133 1.24318 D40 -0.83850 0.00001 0.00118 -0.00005 0.00113 -0.83736 D41 -2.94726 0.00000 0.00114 -0.00006 0.00109 -2.94617 D42 -2.98469 0.00004 0.00099 0.00053 0.00152 -2.98317 D43 1.21815 0.00001 0.00103 0.00029 0.00132 1.21947 D44 -0.89061 0.00001 0.00099 0.00029 0.00128 -0.88933 D45 -0.88257 0.00004 0.00119 0.00001 0.00120 -0.88137 D46 -2.96291 0.00001 0.00123 -0.00023 0.00100 -2.96191 D47 1.21151 0.00000 0.00119 -0.00023 0.00096 1.21247 D48 -3.04505 -0.00001 -0.00077 -0.00014 -0.00091 -3.04595 D49 0.08877 -0.00001 -0.00079 0.00008 -0.00071 0.08806 D50 1.16890 -0.00003 -0.00080 -0.00029 -0.00110 1.16780 D51 -1.98047 -0.00003 -0.00083 -0.00008 -0.00090 -1.98138 D52 -0.94248 -0.00000 -0.00085 0.00008 -0.00078 -0.94326 D53 2.19133 0.00000 -0.00088 0.00029 -0.00059 2.19075 D54 1.11642 0.00000 -0.00029 0.00031 0.00002 1.11644 D55 -0.98102 0.00000 -0.00032 0.00035 0.00004 -0.98098 D56 -3.07541 -0.00000 -0.00029 0.00020 -0.00010 -3.07551 D57 -1.04876 -0.00001 -0.00020 0.00009 -0.00011 -1.04887 D58 3.13698 -0.00001 -0.00023 0.00013 -0.00009 3.13689 D59 1.04259 -0.00001 -0.00021 -0.00003 -0.00023 1.04236 D60 -3.12029 0.00001 -0.00019 0.00023 0.00004 -3.12025 D61 1.06546 0.00001 -0.00022 0.00028 0.00006 1.06552 D62 -1.02894 0.00000 -0.00020 0.00012 -0.00008 -1.02902 D63 1.88810 -0.00002 -0.00001 -0.00067 -0.00068 1.88742 D64 -1.23597 -0.00004 -0.00028 -0.00079 -0.00107 -1.23704 D65 -2.23296 0.00002 0.00002 -0.00049 -0.00047 -2.23343 D66 0.92616 0.00000 -0.00025 -0.00061 -0.00086 0.92530 D67 -0.14594 0.00000 0.00008 -0.00056 -0.00049 -0.14642 D68 3.01318 -0.00001 -0.00019 -0.00069 -0.00088 3.01230 D69 -0.00370 -0.00001 -0.00005 -0.00003 -0.00007 -0.00377 D70 3.12930 0.00000 -0.00002 0.00023 0.00021 3.12951 D71 -3.13780 -0.00001 -0.00003 -0.00023 -0.00026 -3.13807 D72 -0.00481 0.00000 0.00000 0.00002 0.00002 -0.00479 D73 -3.13161 -0.00001 0.00004 -0.00035 -0.00031 -3.13192 D74 0.01701 -0.00001 0.00004 -0.00036 -0.00032 0.01669 D75 0.00268 -0.00000 0.00002 -0.00015 -0.00013 0.00255 D76 -3.13188 -0.00001 0.00002 -0.00016 -0.00014 -3.13202 D77 3.13626 0.00002 0.00001 0.00034 0.00035 3.13661 D78 -0.00258 0.00001 0.00001 0.00026 0.00027 -0.00231 D79 0.00310 0.00000 -0.00002 0.00009 0.00007 0.00317 D80 -3.13574 -0.00000 -0.00003 0.00001 -0.00001 -3.13575 D81 0.00097 0.00000 -0.00003 0.00017 0.00014 0.00111 D82 -3.14126 -0.00000 0.00001 -0.00004 -0.00003 -3.14129 D83 3.13537 0.00000 -0.00003 0.00017 0.00015 3.13552 D84 -0.00687 0.00000 0.00001 -0.00003 -0.00002 -0.00689 D85 0.00381 -0.00000 0.00022 -0.00045 -0.00023 0.00358 D86 -3.12425 -0.00001 0.00007 -0.00036 -0.00029 -3.12454 D87 3.12845 0.00000 0.00007 0.00006 0.00013 3.12858 D88 0.00040 -0.00000 -0.00008 0.00014 0.00007 0.00046 D89 -2.95566 -0.00000 0.00001 -0.00030 -0.00029 -2.95595 D90 0.18852 0.00000 -0.00001 -0.00004 -0.00006 0.18846 D91 0.20350 -0.00001 0.00016 -0.00082 -0.00066 0.20284 D92 -2.93551 -0.00001 0.00014 -0.00057 -0.00043 -2.93594 D93 -3.14139 0.00000 -0.00003 0.00015 0.00012 -3.14127 D94 0.00090 -0.00000 0.00002 -0.00008 -0.00006 0.00084 D95 -0.00257 0.00001 -0.00003 0.00024 0.00021 -0.00236 D96 3.13972 0.00000 0.00002 0.00000 0.00002 3.13974 D97 3.13945 -0.00001 0.00006 -0.00028 -0.00023 3.13922 D98 -0.00285 -0.00000 0.00001 -0.00005 -0.00004 -0.00289 D99 -0.00151 -0.00000 0.00002 -0.00008 -0.00006 -0.00158 D100 3.13938 0.00000 -0.00003 0.00016 0.00013 3.13950 D101 -3.12979 0.00000 -0.00002 0.00017 0.00015 -3.12964 D102 0.02618 0.00000 -0.00003 0.00019 0.00016 0.02634 D103 0.00923 -0.00000 -0.00000 -0.00008 -0.00008 0.00915 D104 -3.11799 -0.00000 -0.00001 -0.00007 -0.00007 -3.11806 D105 3.13139 -0.00000 0.00003 -0.00019 -0.00017 3.13123 D106 -0.00697 -0.00000 0.00003 -0.00019 -0.00016 -0.00713 D107 -0.00769 0.00000 0.00000 0.00006 0.00006 -0.00763 D108 3.13713 0.00000 0.00001 0.00006 0.00007 3.13720 D109 -0.00448 0.00000 -0.00000 0.00006 0.00006 -0.00442 D110 -3.13919 -0.00000 0.00000 -0.00001 -0.00000 -3.13919 D111 3.12292 0.00000 0.00000 0.00005 0.00005 3.12297 D112 -0.01180 0.00000 0.00001 -0.00002 -0.00001 -0.01181 D113 0.00143 -0.00000 -0.00000 -0.00002 -0.00002 0.00142 D114 -3.13817 0.00000 -0.00000 0.00003 0.00002 -3.13815 D115 3.13974 -0.00000 -0.00001 -0.00002 -0.00003 3.13971 D116 0.00013 -0.00000 -0.00001 0.00002 0.00001 0.00015 D117 -0.00193 -0.00000 0.00001 -0.00002 -0.00002 -0.00194 D118 -3.14045 -0.00000 0.00001 -0.00009 -0.00008 -3.14053 D119 3.13284 0.00000 -0.00000 0.00005 0.00005 3.13289 D120 -0.00569 -0.00000 0.00000 -0.00002 -0.00002 -0.00571 D121 0.00344 -0.00000 -0.00000 -0.00000 -0.00001 0.00343 D122 -3.14123 0.00000 -0.00001 0.00007 0.00006 -3.14117 D123 -3.14013 -0.00000 -0.00000 -0.00004 -0.00005 -3.14017 D124 -0.00161 0.00000 -0.00001 0.00003 0.00002 -0.00159 Item Value Threshold Converged? Maximum Force 0.000177 0.000002 NO RMS Force 0.000028 0.000001 NO Maximum Displacement 0.011294 0.000006 NO RMS Displacement 0.002669 0.000004 NO Predicted change in Energy=-6.267989D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748400 -1.666828 2.622424 2 9 0 -3.554187 -0.967948 1.769357 3 9 0 -6.962888 -0.891821 -1.445456 4 8 0 -0.771305 0.249386 -1.226674 5 7 0 -2.106686 1.983894 0.747165 6 7 0 1.548463 -1.080797 0.259615 7 7 0 -1.829607 2.689590 -0.370453 8 7 0 -3.692554 3.487272 0.621724 9 7 0 8.589021 0.984653 -1.723619 10 6 0 -1.492576 -0.226983 -0.116112 11 6 0 -0.878345 -1.597621 0.293405 12 6 0 -1.353376 0.788855 1.045766 13 6 0 -2.971553 -0.419710 -0.464622 14 6 0 -0.804157 -2.547760 -0.903044 15 6 0 0.481460 -1.427298 0.908752 16 6 0 -3.931836 -0.776200 0.482082 17 6 0 -3.423368 -0.232321 -1.771870 18 6 0 2.645208 -0.978147 1.082863 19 6 0 -5.275155 -0.940617 0.184860 20 6 0 -4.761195 -0.387609 -2.122415 21 6 0 -3.225534 2.461582 1.313546 22 6 0 2.398512 -1.258086 2.404381 23 6 0 -5.667857 -0.739165 -1.132036 24 6 0 3.930255 -0.573791 0.500175 25 6 0 -2.808838 3.579974 -0.398720 26 6 0 5.129522 -0.658433 1.223150 27 6 0 3.962623 -0.085654 -0.814831 28 6 0 6.328963 -0.257410 0.656512 29 6 0 5.157293 0.316600 -1.392038 30 6 0 6.348392 0.234491 -0.657084 31 6 0 7.583491 0.647948 -1.245746 32 1 0 -1.543419 -2.020145 1.054244 33 1 0 -0.298413 1.051192 1.155752 34 1 0 -1.723844 0.385650 1.987048 35 1 0 -0.126508 -2.145029 -1.657108 36 1 0 -1.793039 -2.677951 -1.350697 37 1 0 -0.433969 -3.526281 -0.586120 38 1 0 -0.968358 1.202882 -1.300591 39 1 0 -2.691085 0.036394 -2.525240 40 1 0 -5.988009 -1.213383 0.954297 41 1 0 -5.103459 -0.240245 -3.140948 42 1 0 -3.648812 2.040263 2.214369 43 1 0 3.080481 -1.235048 3.242893 44 1 0 -2.876931 4.322231 -1.181750 45 1 0 5.131542 -1.053476 2.234330 46 1 0 3.033234 -0.025924 -1.371399 47 1 0 7.254414 -0.326941 1.219173 48 1 0 5.177188 0.696584 -2.408533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441668 0.000000 3 F 8.752842 4.686156 0.000000 4 O 4.560366 4.266443 6.299676 0.000000 5 N 4.999588 3.442892 6.054752 2.947507 0.000000 6 N 2.562498 5.322508 8.682515 3.059374 4.794805 7 N 5.880630 4.574991 6.350804 2.794229 1.350500 8 N 7.091517 4.602737 5.843353 4.736473 2.188803 9 N 9.348464 12.785579 15.667176 9.402302 11.022767 10 C 3.820302 2.890374 5.668640 1.407305 2.451603 11 C 2.841728 3.120105 6.367374 2.394479 3.813393 12 C 3.596344 2.907492 6.363763 2.407035 1.443868 13 C 4.992315 2.372908 4.137110 2.422705 2.827319 14 C 3.951632 4.147312 6.400493 2.815997 4.995564 15 C 1.750800 4.151878 7.826069 2.990107 4.284955 16 C 5.222920 1.355162 3.593890 3.736393 3.319573 17 C 6.226659 3.619192 3.615202 2.750040 3.604275 18 C 2.538190 6.237297 9.935560 4.302716 5.609534 19 C 6.538525 2.339467 2.347073 4.867566 4.348350 20 C 7.382786 4.115769 2.357956 4.138519 4.572192 21 C 5.877847 3.475262 5.729329 4.167705 1.341937 22 C 1.713908 5.993501 10.128731 5.050225 5.792547 23 C 7.491655 3.596947 1.341134 4.996240 4.860904 24 C 3.977798 7.601517 11.070104 5.075855 6.561053 25 C 7.022121 5.093102 6.192635 3.991223 2.086514 26 C 4.708403 8.706374 12.385568 6.453335 7.718235 27 C 4.964480 7.997431 10.973349 4.763607 6.599952 28 C 6.082265 9.970955 13.471973 7.363223 8.728794 29 C 6.283966 9.355980 12.180391 5.931285 7.753802 30 C 6.762403 10.266185 13.382088 7.142461 8.747609 31 C 8.187759 11.651173 14.629010 8.364320 9.982784 32 H 2.799367 2.379431 6.073899 3.309006 4.055107 33 H 3.261069 3.879884 7.413286 2.557826 2.075266 34 H 3.275417 2.286870 6.392308 3.354685 2.058704 35 H 4.394148 4.987501 6.953519 2.516796 5.172006 36 H 4.823585 3.969949 5.470519 3.103002 5.121737 37 H 3.892341 4.672162 7.092645 3.844446 5.910808 38 H 5.154856 4.563287 6.351626 0.976446 2.469631 39 H 6.421018 4.494131 4.502868 2.327487 3.852650 40 H 6.954672 2.578381 2.610097 5.840405 5.032907 41 H 8.336417 5.200085 2.599369 4.761485 5.389329 42 H 5.765804 3.042421 5.742346 4.829913 2.129323 43 H 2.451534 6.801579 11.089079 6.084146 6.595221 44 H 7.967659 6.095383 6.629549 4.585165 3.127589 45 H 4.442832 8.698587 12.642872 6.965602 7.989319 46 H 4.885044 7.358388 10.033829 3.817232 5.911553 47 H 6.789155 10.841561 14.475877 8.409904 9.653649 48 H 7.107067 9.821524 12.281368 6.081229 8.041792 6 7 8 9 10 6 N 0.000000 7 N 5.101389 0.000000 8 N 6.961799 2.256387 0.000000 9 N 7.600576 10.643575 12.751503 0.000000 10 C 3.180894 2.946978 4.379497 10.280600 0.000000 11 C 2.481460 4.441372 5.820971 10.018360 1.556802 12 C 3.540382 2.417698 3.596251 10.322746 1.549601 13 C 4.625159 3.313707 4.118798 11.713418 1.531657 14 C 3.006422 5.363305 6.862169 10.068916 2.545425 15 C 1.296124 4.891438 6.454284 8.858862 2.527434 16 C 5.493264 4.142208 4.272464 12.835014 2.570888 17 C 5.437458 3.611317 4.431380 12.073974 2.543526 18 C 1.375181 5.965601 7.766585 6.859871 4.372990 19 C 6.825467 5.035730 4.722465 14.126724 3.861057 20 C 6.779850 4.597036 4.866929 13.426482 3.838610 21 C 6.037406 2.199193 1.322409 12.287775 3.503633 22 C 2.313879 6.415671 7.924479 7.771272 4.749381 23 C 7.357220 5.202743 4.984001 14.372894 4.327517 24 C 2.447010 6.677100 8.637953 5.392412 5.468747 25 C 6.414224 1.323811 1.353091 11.764448 4.037986 26 C 3.732395 7.885322 9.766146 4.832319 6.769930 27 C 2.823635 6.438120 8.569202 4.834771 5.501580 28 C 4.867101 8.735086 10.698349 3.509360 7.859666 29 C 4.207652 7.449261 9.613958 3.511837 6.792955 30 C 5.060597 8.543380 10.631864 2.592423 7.873144 31 C 6.455714 9.671652 11.777029 1.163109 9.187850 32 H 3.327694 4.928820 5.927689 10.927565 2.141903 33 H 2.959627 2.712601 4.211872 9.342467 2.162729 34 H 3.980262 3.298051 3.919182 10.976476 2.202745 35 H 2.758976 5.284844 7.045039 9.260658 2.814199 36 H 4.038519 5.456438 6.746004 11.015485 2.760746 37 H 3.259708 6.374274 7.827336 10.151689 3.496702 38 H 3.739495 1.953768 4.041655 9.569226 1.929329 39 H 5.193968 3.524869 4.776492 11.348242 2.703644 40 H 7.569582 5.854953 5.241743 14.983071 4.725217 41 H 7.517874 5.194005 5.481125 13.820029 4.710444 42 H 6.369752 3.226831 2.152270 12.899093 3.901397 43 H 3.357204 7.250380 8.662842 7.741920 5.762982 44 H 7.131224 2.102524 2.148236 11.954125 4.873128 45 H 4.091296 8.321841 10.054032 5.636798 7.077190 46 H 2.444895 5.658899 7.845464 5.657923 4.700971 47 H 5.834975 9.702876 11.607811 3.487332 8.848888 48 H 4.842080 7.564458 9.779710 3.491804 7.112941 11 12 13 14 15 11 C 0.000000 12 C 2.546953 0.000000 13 C 2.518650 2.521983 0.000000 14 C 1.529627 3.902884 3.068944 0.000000 15 C 1.502242 2.880405 3.850284 2.488142 0.000000 16 C 3.167671 3.068484 1.394804 3.852191 4.481424 17 C 3.550570 3.642354 1.395761 3.602275 4.884813 18 C 3.663661 4.371767 5.852740 4.278508 2.216722 19 C 4.446951 4.371794 2.449440 4.874040 5.822327 20 C 4.730417 4.799445 2.439698 4.670253 6.144458 21 C 4.798657 2.524816 3.395324 5.989144 5.387861 22 C 3.912709 4.484692 6.145864 4.781151 2.437340 23 C 5.070332 5.068769 2.795988 5.194135 6.515555 24 C 4.920733 5.483725 6.970619 5.317917 3.576255 25 C 5.568961 3.463416 4.003534 6.467009 6.132562 26 C 6.151501 6.644853 8.278465 6.580182 4.721703 27 C 5.191262 5.699687 6.951046 5.365812 4.109653 28 C 7.339843 7.763023 9.369252 7.652406 5.968715 29 C 6.552395 6.968122 8.214644 6.631935 5.495292 30 C 7.515702 7.907228 9.344859 7.678566 6.295576 31 C 8.888995 9.227051 10.637622 8.982351 7.706319 32 H 1.095321 2.815434 2.628291 2.157745 2.114893 33 H 2.845377 1.092641 3.454684 4.176945 2.610004 34 H 2.741653 1.088960 2.866369 4.219402 3.051699 35 H 2.160883 4.173537 3.534548 1.090877 2.732838 36 H 2.169528 4.237344 2.696975 1.093266 3.441306 37 H 2.165817 4.704122 4.013088 1.093153 2.734664 38 H 3.223622 2.413514 2.710062 3.775224 3.728407 39 H 3.728377 3.886868 2.129046 3.587460 4.898953 40 H 5.166536 5.049470 3.426698 5.665916 6.473165 41 H 5.611492 5.714083 3.426361 5.368132 7.000035 42 H 4.959818 2.863683 3.699614 6.233801 5.548672 43 H 4.950075 5.346273 7.144057 5.831159 3.498583 44 H 6.419897 4.446098 4.796793 7.181284 6.978974 45 H 6.338930 6.845512 8.564237 6.878120 4.849759 46 H 4.532356 5.074337 6.085620 4.615688 3.697903 47 H 8.283323 8.681539 10.364081 8.624176 6.868774 48 H 7.016646 7.388434 8.451442 6.969128 6.129039 16 17 18 19 20 16 C 0.000000 17 C 2.373741 0.000000 18 C 6.607513 6.747842 0.000000 19 C 1.385597 2.785604 7.971196 0.000000 20 C 2.760841 1.391681 8.091808 2.427651 0.000000 21 C 3.416640 4.100737 6.808125 4.129145 4.720378 22 C 6.633306 7.237925 1.373185 7.994512 8.515340 23 C 2.370763 2.388307 8.606390 1.388890 1.387976 24 C 7.864718 7.704192 1.467779 9.218111 9.080416 25 C 4.584015 4.098387 7.260728 5.182570 4.746002 26 C 9.092374 9.072136 2.508728 10.460161 10.444732 27 C 8.030027 7.449182 2.476564 9.330964 8.826436 28 C 10.275387 10.050156 3.777736 11.633778 11.433766 29 C 9.344453 8.606587 3.756604 10.625590 9.970244 30 C 10.392415 9.846215 4.267491 11.713095 11.223062 31 C 11.731000 11.054530 5.696775 13.035143 12.419026 32 H 2.753053 3.836332 4.316385 3.980836 4.807329 33 H 4.122494 4.470316 3.576092 5.447742 5.721272 34 H 2.913769 4.171300 4.665416 4.197461 5.168281 35 H 4.574970 3.813255 4.068349 5.599287 4.978490 36 H 3.398557 2.969253 5.339436 4.183467 3.827684 37 H 4.575923 4.603551 4.331261 5.542305 5.562045 38 H 3.984581 2.882531 4.847226 5.034843 4.194123 39 H 3.353171 1.084441 6.521022 3.869963 2.151140 40 H 2.154522 3.869348 8.637378 1.083788 3.413669 41 H 3.845295 2.167289 8.855897 3.403087 1.084560 42 H 3.318643 4.594080 7.071477 3.955951 5.093100 43 H 7.550180 8.273655 2.218376 8.902522 9.539212 44 H 5.465818 4.625017 7.982261 5.942783 5.159254 45 H 9.235372 9.482111 2.741060 10.607187 10.830091 46 H 7.246413 6.472302 2.660957 8.502231 7.838875 47 H 11.219507 11.089199 4.656976 12.587156 12.471758 48 H 9.669492 8.673971 4.626607 10.893006 10.001440 21 22 23 24 25 21 C 0.000000 22 C 6.830501 0.000000 23 C 4.710689 8.822802 0.000000 24 C 7.815394 2.537814 9.737311 0.000000 25 C 2.087173 7.640726 5.231319 7.967255 0.000000 26 C 8.919060 3.035343 11.051553 1.402889 9.143966 27 C 7.917576 3.766214 9.657839 1.403056 7.711204 28 C 9.955553 4.416429 12.138974 2.424528 9.966867 29 C 9.066031 4.950082 10.879619 2.424642 8.665768 30 C 10.025138 5.215545 12.064984 2.799992 9.752634 31 C 11.254967 6.621209 13.324236 4.229305 10.831193 32 H 4.794019 4.235850 4.840632 5.688589 5.922307 33 H 3.253020 3.763674 6.104939 4.577334 3.887590 34 H 2.649184 4.457561 5.152586 5.924539 4.131926 35 H 6.296794 4.863958 5.740968 4.855923 6.446247 36 H 5.963642 5.803941 4.338309 6.372544 6.410907 37 H 6.874305 4.702208 5.954799 5.379934 7.494930 38 H 3.675987 5.578440 5.087754 5.513234 3.138678 39 H 4.572029 7.202836 3.376934 7.305314 4.134357 40 H 4.611474 8.511079 2.163369 9.949235 5.908811 41 H 5.537958 9.384361 2.145505 9.745616 5.232511 42 H 1.080813 6.890960 4.795852 8.198414 3.147142 43 H 7.559979 1.081071 9.793841 2.946503 8.433852 44 H 3.132098 8.475291 5.780092 8.552058 1.081073 45 H 9.112859 2.745950 11.316283 2.163442 9.563025 46 H 7.250434 4.022140 8.733556 2.146531 6.933860 47 H 10.845002 5.084440 13.140898 3.409974 10.915613 48 H 9.358142 5.891173 11.013892 3.410172 8.725244 26 27 28 29 30 26 C 0.000000 27 C 2.417249 0.000000 28 C 1.385841 2.791758 0.000000 29 C 2.791177 1.386439 2.428756 0.000000 30 C 2.412102 2.412316 1.402811 1.402004 0.000000 31 C 3.718070 3.719482 2.451958 2.453086 1.429314 32 H 6.812557 6.127985 8.077118 7.506279 8.384075 33 H 5.691207 4.830326 6.773758 6.065937 6.937824 34 H 6.974401 6.356773 8.187280 7.666357 8.495603 35 H 6.175088 4.655261 7.112598 5.835104 6.970401 36 H 7.656696 6.335204 8.709467 7.568101 8.674463 37 H 6.515401 5.587509 7.613600 6.832236 7.755570 38 H 6.856961 5.119655 7.695038 6.190110 7.408557 39 H 8.700294 6.871116 9.569281 7.934715 9.232627 40 H 11.134620 10.169399 12.357604 11.491906 12.525162 41 H 11.132571 9.361013 12.046629 10.423617 11.727738 42 H 9.237133 8.463422 10.356747 9.670815 10.556995 43 H 2.934351 4.308643 4.265885 5.310682 5.296094 44 H 9.731076 8.145157 10.445133 8.979869 10.104033 45 H 1.085610 3.405941 2.134724 3.876638 3.391144 46 H 3.395022 1.084943 3.876576 2.151598 3.401225 47 H 2.150597 3.877019 1.085302 3.410350 2.157875 48 H 3.876527 2.151034 3.410453 1.085378 2.157040 31 32 33 34 35 31 C 0.000000 32 H 9.783107 0.000000 33 H 8.249498 3.315638 0.000000 34 H 9.856279 2.586605 1.779284 0.000000 35 H 8.210605 3.061808 4.261169 4.715474 0.000000 36 H 9.949469 2.505746 4.735261 4.531113 1.776293 37 H 9.063055 2.487995 4.899567 4.856766 1.774656 38 H 8.570011 4.032846 2.550580 3.470908 3.470493 39 H 10.371983 4.284763 4.506040 4.627989 3.476970 40 H 13.874090 4.518322 6.127021 4.669753 6.484181 41 H 12.858437 5.782868 6.574033 6.173321 5.531729 42 H 11.835352 4.718631 3.650219 2.548514 6.701614 43 H 6.631037 5.175617 4.582573 5.223537 5.926454 44 H 11.087149 6.855921 4.776230 5.183393 7.043880 45 H 4.584520 6.847056 5.922615 7.009176 6.631883 46 H 4.601601 5.550353 4.318164 5.837666 3.815260 47 H 2.671054 8.960804 7.677791 9.039166 8.127512 48 H 2.672964 8.033555 6.543094 8.187921 6.063711 36 37 38 39 40 36 H 0.000000 37 H 1.775194 0.000000 38 H 3.967804 4.812590 0.000000 39 H 3.090907 4.641919 2.414176 0.000000 40 H 5.005570 6.210454 6.009971 4.953668 0.000000 41 H 4.484004 6.255343 4.750641 2.505030 4.301216 42 H 6.197995 7.011731 4.498998 5.234179 4.200695 43 H 6.850857 5.680005 6.555902 8.258263 9.352842 44 H 7.085613 8.241479 3.658840 4.495320 6.699592 45 H 7.964996 6.711530 7.402406 9.221433 11.194127 46 H 5.506958 4.989054 4.186612 5.839783 9.391579 47 H 9.694735 8.520921 8.735191 10.633231 13.274702 48 H 7.816045 7.255264 6.265111 7.896784 11.816016 41 42 43 44 45 41 H 0.000000 42 H 5.999678 0.000000 43 H 10.426885 7.554396 0.000000 44 H 5.441698 4.163749 9.271007 0.000000 45 H 11.589229 9.309470 2.292819 10.232472 0.000000 46 H 8.329647 7.859809 4.770315 7.339787 4.296515 47 H 13.104778 11.201535 4.726713 11.402780 2.462718 48 H 10.349192 10.053604 6.329770 8.917351 4.961952 46 47 48 46 H 0.000000 47 H 4.961858 0.000000 48 H 2.488816 4.303803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864923 0.0631580 0.0603708 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.5259120717 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.4715602713 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= -0.000180 -0.000094 0.000411 Rot= 1.000000 0.000020 -0.000006 0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3497. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3479 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3497. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1330 231. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431281 A.U. after 8 cycles NFock= 8 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 0.000006050 0.000010134 -0.000012395 2 9 -0.000025919 0.000003006 -0.000003001 3 9 -0.000004249 -0.000001294 0.000000333 4 8 0.000030824 0.000016043 0.000010977 5 7 -0.000016963 0.000008116 -0.000050811 6 7 -0.000007739 0.000022737 -0.000011717 7 7 0.000028798 -0.000010460 -0.000016100 8 7 -0.000018762 0.000014865 0.000014515 9 7 0.000008844 0.000008090 -0.000008821 10 6 -0.000014811 0.000004228 0.000016309 11 6 -0.000002471 -0.000019110 0.000000599 12 6 0.000022607 0.000020963 0.000011399 13 6 0.000001738 0.000001823 -0.000029673 14 6 -0.000000412 -0.000008957 -0.000009403 15 6 -0.000016874 -0.000023892 0.000025509 16 6 -0.000026297 -0.000017125 0.000024332 17 6 -0.000003278 0.000005149 -0.000006434 18 6 -0.000002254 -0.000020835 0.000007294 19 6 0.000018106 -0.000000502 0.000024133 20 6 -0.000005686 0.000003249 -0.000004502 21 6 0.000006330 -0.000002487 0.000023128 22 6 0.000007986 0.000002019 -0.000003654 23 6 0.000010071 0.000009514 -0.000009968 24 6 0.000003421 -0.000005149 0.000012839 25 6 0.000003099 -0.000024428 0.000023943 26 6 0.000021364 -0.000002765 0.000019650 27 6 0.000011117 0.000015135 -0.000047151 28 6 0.000005450 -0.000013199 0.000031423 29 6 -0.000016980 0.000002368 -0.000018939 30 6 -0.000001033 0.000010577 -0.000019441 31 6 -0.000028333 -0.000019342 0.000019120 32 1 0.000026349 -0.000000495 -0.000012906 33 1 -0.000006458 0.000009729 0.000009489 34 1 0.000000348 0.000004930 -0.000012337 35 1 -0.000000990 -0.000006120 -0.000005980 36 1 0.000005403 0.000002839 0.000003098 37 1 -0.000005263 0.000005859 0.000000982 38 1 -0.000017045 -0.000006667 0.000011320 39 1 -0.000007510 -0.000000401 -0.000003143 40 1 -0.000005167 -0.000001622 0.000003663 41 1 -0.000000353 0.000001497 -0.000005872 42 1 0.000000579 0.000004211 -0.000002568 43 1 0.000003555 -0.000004240 0.000004480 44 1 0.000003162 -0.000006025 0.000001755 45 1 0.000004447 0.000005027 -0.000004242 46 1 0.000015069 0.000005378 -0.000002405 47 1 -0.000001574 -0.000004280 0.000008212 48 1 -0.000008293 0.000001908 -0.000007039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050811 RMS 0.000013989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053320 RMS 0.000011895 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= -4.77D-07 DEPred=-6.27D-07 R= 7.61D-01 Trust test= 7.61D-01 RLast= 8.59D-03 DXMaxT set to 2.01D-01 ITU= 0 1 0 1 0 -1 0 Eigenvalues --- 0.00364 0.00461 0.00643 0.00709 0.00948 Eigenvalues --- 0.01003 0.01185 0.01314 0.01505 0.01690 Eigenvalues --- 0.01695 0.01706 0.01781 0.01788 0.01848 Eigenvalues --- 0.01991 0.02058 0.02062 0.02124 0.02131 Eigenvalues --- 0.02166 0.02168 0.02171 0.02181 0.02191 Eigenvalues --- 0.02198 0.02202 0.02219 0.02223 0.02241 Eigenvalues --- 0.02248 0.02260 0.02399 0.02420 0.02500 Eigenvalues --- 0.02548 0.02579 0.02713 0.03988 0.04852 Eigenvalues --- 0.05071 0.05473 0.05638 0.05692 0.05767 Eigenvalues --- 0.05983 0.06409 0.07409 0.09150 0.12697 Eigenvalues --- 0.14213 0.15869 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16017 0.16055 0.16258 0.16838 Eigenvalues --- 0.17209 0.18799 0.19930 0.21848 0.22278 Eigenvalues --- 0.22510 0.22645 0.23273 0.23604 0.23846 Eigenvalues --- 0.24152 0.24467 0.24568 0.24914 0.24971 Eigenvalues --- 0.24999 0.25000 0.25088 0.25310 0.26928 Eigenvalues --- 0.27518 0.27749 0.28807 0.29340 0.29410 Eigenvalues --- 0.29836 0.32228 0.32932 0.34205 0.34380 Eigenvalues --- 0.34450 0.34494 0.34530 0.34770 0.35244 Eigenvalues --- 0.35328 0.35345 0.35389 0.35434 0.35466 Eigenvalues --- 0.35556 0.35819 0.35883 0.35890 0.36055 Eigenvalues --- 0.36810 0.39353 0.41095 0.41553 0.42210 Eigenvalues --- 0.42846 0.43030 0.44623 0.45283 0.45920 Eigenvalues --- 0.46388 0.46672 0.47289 0.47359 0.47611 Eigenvalues --- 0.47660 0.47974 0.48828 0.49441 0.51966 Eigenvalues --- 0.52683 0.53010 0.55032 0.56112 0.60104 Eigenvalues --- 0.62135 0.65296 1.25821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.30039423D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24700 0.02384 -0.05122 -0.13228 -0.01009 RFO-DIIS coefs: -0.02946 -0.04780 Iteration 1 RMS(Cart)= 0.00159648 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30853 -0.00001 -0.00018 0.00010 -0.00007 3.30846 R2 3.23882 -0.00000 -0.00005 0.00007 0.00003 3.23884 R3 2.56088 -0.00001 -0.00010 0.00007 -0.00003 2.56086 R4 2.53438 0.00000 0.00015 -0.00014 0.00001 2.53439 R5 2.65942 -0.00001 0.00014 -0.00013 0.00000 2.65943 R6 1.84522 -0.00000 0.00002 -0.00002 0.00000 1.84522 R7 2.55207 -0.00002 0.00001 -0.00001 0.00001 2.55208 R8 2.72852 -0.00001 0.00012 -0.00015 -0.00003 2.72848 R9 2.53589 0.00001 -0.00011 0.00009 -0.00002 2.53588 R10 2.44932 0.00002 0.00009 -0.00007 0.00002 2.44934 R11 2.59872 0.00002 -0.00003 0.00003 0.00000 2.59872 R12 2.50164 -0.00000 -0.00000 0.00000 -0.00000 2.50164 R13 2.49899 -0.00001 0.00011 -0.00011 0.00000 2.49899 R14 2.55697 0.00001 -0.00002 0.00001 -0.00000 2.55697 R15 2.19796 0.00001 -0.00000 -0.00000 -0.00000 2.19795 R16 2.94193 0.00003 -0.00018 0.00024 0.00006 2.94199 R17 2.92832 0.00001 -0.00001 -0.00002 -0.00003 2.92829 R18 2.89441 0.00005 -0.00012 0.00023 0.00011 2.89452 R19 2.89058 0.00001 -0.00004 0.00011 0.00006 2.89064 R20 2.83883 0.00001 0.00004 -0.00000 0.00004 2.83887 R21 2.06986 -0.00002 0.00003 -0.00005 -0.00002 2.06983 R22 2.06479 -0.00000 -0.00001 0.00000 -0.00000 2.06479 R23 2.05784 -0.00001 0.00002 -0.00004 -0.00002 2.05781 R24 2.63580 0.00005 0.00001 0.00009 0.00011 2.63590 R25 2.63761 0.00002 -0.00008 0.00009 0.00001 2.63761 R26 2.06146 0.00000 -0.00001 0.00001 -0.00001 2.06145 R27 2.06597 -0.00001 0.00002 -0.00004 -0.00002 2.06596 R28 2.06576 -0.00001 0.00001 -0.00002 -0.00001 2.06575 R29 2.61840 -0.00001 0.00003 -0.00006 -0.00003 2.61837 R30 2.62990 -0.00000 0.00006 -0.00004 0.00002 2.62992 R31 2.04930 -0.00000 -0.00000 -0.00000 -0.00000 2.04929 R32 2.59494 -0.00000 0.00003 -0.00003 -0.00000 2.59494 R33 2.77370 0.00002 -0.00001 0.00006 0.00005 2.77375 R34 2.62462 0.00001 -0.00004 0.00006 0.00003 2.62465 R35 2.04806 0.00001 -0.00001 0.00002 0.00001 2.04807 R36 2.62289 -0.00000 -0.00005 0.00002 -0.00003 2.62286 R37 2.04952 0.00001 -0.00002 0.00003 0.00001 2.04953 R38 2.04244 -0.00000 0.00000 -0.00000 0.00000 2.04244 R39 2.04293 0.00001 -0.00001 0.00002 0.00001 2.04294 R40 2.65108 0.00002 0.00001 0.00001 0.00002 2.65110 R41 2.65139 0.00005 -0.00008 0.00016 0.00008 2.65147 R42 2.04293 -0.00000 0.00001 -0.00001 -0.00000 2.04293 R43 2.61886 -0.00002 0.00002 -0.00007 -0.00005 2.61881 R44 2.05151 -0.00001 -0.00000 0.00000 0.00000 2.05151 R45 2.61999 -0.00002 0.00006 -0.00009 -0.00003 2.61996 R46 2.05024 -0.00001 0.00001 -0.00003 -0.00002 2.05022 R47 2.65093 0.00003 -0.00003 0.00009 0.00006 2.65099 R48 2.05092 0.00000 -0.00001 0.00002 0.00001 2.05094 R49 2.64940 0.00002 -0.00003 0.00003 0.00001 2.64941 R50 2.05107 0.00001 -0.00002 0.00004 0.00002 2.05109 R51 2.70101 -0.00002 0.00003 -0.00006 -0.00003 2.70098 A1 1.56044 0.00001 0.00005 0.00000 0.00005 1.56049 A2 1.86173 -0.00004 -0.00007 -0.00009 -0.00016 1.86157 A3 2.09047 -0.00001 0.00011 -0.00009 0.00002 2.09048 A4 1.91169 0.00003 -0.00000 0.00009 0.00008 1.91178 A5 2.26834 -0.00001 -0.00009 0.00003 -0.00006 2.26828 A6 1.95701 -0.00000 -0.00005 0.00009 0.00004 1.95704 A7 1.78991 -0.00003 0.00004 -0.00010 -0.00006 1.78986 A8 1.78956 -0.00002 -0.00000 0.00004 0.00004 1.78961 A9 1.87904 -0.00000 -0.00012 0.00001 -0.00011 1.87894 A10 1.90049 -0.00003 0.00007 -0.00037 -0.00030 1.90018 A11 1.93684 0.00000 0.00005 -0.00006 -0.00002 1.93682 A12 1.92248 0.00002 0.00009 0.00010 0.00019 1.92268 A13 1.90715 -0.00000 0.00004 0.00016 0.00019 1.90734 A14 1.91754 0.00001 -0.00012 0.00016 0.00004 1.91758 A15 1.93934 0.00000 -0.00005 0.00012 0.00007 1.93941 A16 1.94450 0.00000 0.00009 -0.00006 0.00003 1.94453 A17 1.85749 0.00000 0.00007 0.00002 0.00009 1.85757 A18 1.92508 -0.00000 0.00002 -0.00004 -0.00002 1.92507 A19 1.91045 -0.00000 -0.00013 0.00006 -0.00007 1.91038 A20 1.88476 -0.00000 -0.00001 -0.00009 -0.00010 1.88466 A21 1.91840 -0.00002 0.00004 -0.00019 -0.00015 1.91825 A22 1.90270 -0.00000 0.00007 -0.00007 -0.00000 1.90269 A23 1.88359 0.00001 -0.00012 0.00010 -0.00002 1.88357 A24 1.89610 0.00001 0.00008 -0.00001 0.00007 1.89617 A25 1.95500 0.00001 -0.00008 0.00012 0.00004 1.95504 A26 1.90748 -0.00000 0.00002 0.00004 0.00006 1.90754 A27 2.14422 0.00003 -0.00018 0.00023 0.00005 2.14427 A28 2.10457 -0.00002 0.00013 -0.00017 -0.00004 2.10453 A29 2.03437 -0.00001 0.00005 -0.00007 -0.00001 2.03436 A30 1.91930 0.00001 0.00006 -0.00002 0.00004 1.91934 A31 1.92877 -0.00000 -0.00002 0.00002 -0.00000 1.92877 A32 1.92376 -0.00001 0.00001 -0.00003 -0.00002 1.92374 A33 1.89949 -0.00000 -0.00003 0.00004 0.00000 1.89949 A34 1.89706 -0.00000 -0.00002 0.00002 -0.00000 1.89706 A35 1.89486 0.00000 -0.00000 -0.00001 -0.00002 1.89485 A36 1.98370 -0.00001 0.00002 -0.00006 -0.00004 1.98366 A37 2.12167 0.00001 0.00000 0.00010 0.00010 2.12177 A38 2.17771 -0.00001 -0.00002 -0.00004 -0.00006 2.17764 A39 2.08178 0.00003 -0.00006 0.00015 0.00009 2.08187 A40 2.04558 -0.00003 0.00010 -0.00016 -0.00006 2.04552 A41 2.15580 -0.00000 -0.00004 0.00001 -0.00003 2.15577 A42 2.13189 0.00001 -0.00002 0.00004 0.00002 2.13191 A43 2.05481 0.00000 0.00014 -0.00013 0.00001 2.05482 A44 2.09647 -0.00001 -0.00012 0.00008 -0.00004 2.09643 A45 2.00163 -0.00000 0.00002 -0.00003 -0.00000 2.00162 A46 2.07276 0.00002 0.00000 0.00007 0.00007 2.07283 A47 2.20868 -0.00002 -0.00002 -0.00004 -0.00006 2.20862 A48 2.04912 0.00000 -0.00003 0.00005 0.00001 2.04914 A49 2.11209 0.00000 -0.00002 0.00003 0.00001 2.11210 A50 2.12196 -0.00000 0.00005 -0.00007 -0.00002 2.12194 A51 2.06744 -0.00000 -0.00004 0.00002 -0.00003 2.06742 A52 2.12323 -0.00000 -0.00005 0.00005 -0.00000 2.12322 A53 2.09252 0.00000 0.00009 -0.00007 0.00003 2.09254 A54 1.92809 -0.00000 0.00001 -0.00008 -0.00008 1.92802 A55 2.14068 0.00001 0.00008 0.00001 0.00009 2.14077 A56 2.21439 -0.00000 -0.00009 0.00007 -0.00002 2.21437 A57 1.92199 -0.00000 -0.00004 -0.00000 -0.00004 1.92195 A58 2.11035 -0.00000 -0.00005 0.00007 0.00001 2.11036 A59 2.25077 0.00000 0.00009 -0.00006 0.00003 2.25080 A60 2.06929 -0.00001 -0.00005 0.00002 -0.00003 2.06926 A61 2.08616 -0.00000 -0.00003 0.00003 0.00000 2.08616 A62 2.12774 0.00001 0.00008 -0.00005 0.00003 2.12777 A63 2.12613 -0.00003 0.00004 -0.00012 -0.00008 2.12605 A64 2.08073 0.00002 0.00002 0.00005 0.00006 2.08079 A65 2.07633 0.00001 -0.00005 0.00007 0.00002 2.07635 A66 2.00526 0.00003 -0.00004 0.00004 0.00001 2.00527 A67 2.12217 -0.00002 0.00003 -0.00006 -0.00003 2.12213 A68 2.15573 -0.00001 0.00001 0.00001 0.00002 2.15575 A69 2.10796 -0.00000 0.00003 -0.00004 -0.00001 2.10795 A70 2.09851 0.00001 0.00002 0.00001 0.00003 2.09854 A71 2.07662 -0.00000 -0.00004 0.00003 -0.00002 2.07661 A72 2.10716 -0.00000 0.00005 -0.00005 -0.00001 2.10716 A73 2.07167 0.00001 0.00005 -0.00001 0.00005 2.07171 A74 2.10435 -0.00001 -0.00010 0.00006 -0.00004 2.10431 A75 2.09016 -0.00001 0.00001 -0.00002 -0.00001 2.09015 A76 2.10308 -0.00001 -0.00003 0.00000 -0.00003 2.10305 A77 2.08992 0.00001 0.00002 0.00002 0.00004 2.08996 A78 2.09073 -0.00001 -0.00001 -0.00002 -0.00002 2.09071 A79 2.10281 -0.00000 -0.00002 -0.00000 -0.00002 2.10279 A80 2.08964 0.00002 0.00003 0.00002 0.00005 2.08969 A81 2.09399 0.00002 -0.00003 0.00006 0.00003 2.09402 A82 2.09331 -0.00001 0.00003 -0.00005 -0.00002 2.09329 A83 2.09589 -0.00001 -0.00001 -0.00001 -0.00002 2.09587 A84 3.14062 0.00001 -0.00000 0.00049 0.00049 3.14111 A85 3.14099 -0.00001 0.00003 -0.00036 -0.00032 3.14067 D1 0.00535 -0.00001 -0.00001 -0.00012 -0.00014 0.00522 D2 -3.12088 -0.00000 0.00004 -0.00023 -0.00018 -3.12106 D3 -0.00479 0.00000 0.00006 -0.00000 0.00006 -0.00473 D4 3.12458 0.00000 -0.00002 0.00016 0.00014 3.12472 D5 -2.84226 -0.00001 -0.00078 0.00017 -0.00061 -2.84287 D6 -0.75817 0.00000 -0.00070 0.00009 -0.00061 -0.75878 D7 1.35460 -0.00001 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0.00002 1.21949 D44 -0.88933 -0.00001 0.00006 -0.00019 -0.00013 -0.88946 D45 -0.88137 0.00001 0.00027 0.00009 0.00036 -0.88101 D46 -2.96191 0.00001 0.00012 0.00029 0.00041 -2.96150 D47 1.21247 0.00000 0.00009 0.00017 0.00026 1.21273 D48 -3.04595 0.00001 0.00034 0.00018 0.00052 -3.04543 D49 0.08806 0.00001 0.00032 0.00006 0.00037 0.08843 D50 1.16780 0.00001 0.00044 0.00011 0.00055 1.16835 D51 -1.98138 0.00001 0.00041 -0.00001 0.00040 -1.98098 D52 -0.94326 -0.00002 0.00038 -0.00022 0.00016 -0.94310 D53 2.19075 -0.00002 0.00035 -0.00034 0.00001 2.19076 D54 1.11644 0.00000 -0.00004 0.00018 0.00014 1.11659 D55 -0.98098 -0.00000 -0.00002 0.00014 0.00012 -0.98086 D56 -3.07551 0.00000 -0.00001 0.00017 0.00015 -3.07536 D57 -1.04887 -0.00000 -0.00014 0.00021 0.00007 -1.04880 D58 3.13689 -0.00000 -0.00012 0.00016 0.00004 3.13693 D59 1.04236 0.00000 -0.00011 0.00019 0.00008 1.04243 D60 -3.12025 0.00000 -0.00006 0.00031 0.00025 -3.12000 D61 1.06552 0.00000 -0.00005 0.00026 0.00022 1.06574 D62 -1.02902 0.00001 -0.00004 0.00029 0.00025 -1.02876 D63 1.88742 -0.00000 -0.00045 -0.00011 -0.00056 1.88686 D64 -1.23704 0.00000 -0.00039 -0.00023 -0.00061 -1.23765 D65 -2.23343 0.00000 -0.00044 -0.00003 -0.00046 -2.23389 D66 0.92530 0.00000 -0.00037 -0.00015 -0.00052 0.92478 D67 -0.14642 -0.00001 -0.00059 -0.00004 -0.00062 -0.14705 D68 3.01230 -0.00001 -0.00052 -0.00015 -0.00067 3.01163 D69 -0.00377 0.00000 -0.00011 0.00012 0.00001 -0.00377 D70 3.12951 -0.00000 -0.00008 -0.00004 -0.00012 3.12939 D71 -3.13807 0.00001 -0.00009 0.00024 0.00015 -3.13792 D72 -0.00479 0.00000 -0.00006 0.00008 0.00002 -0.00476 D73 -3.13192 0.00000 0.00008 -0.00001 0.00007 -3.13185 D74 0.01669 0.00000 0.00013 -0.00002 0.00011 0.01680 D75 0.00255 -0.00000 0.00005 -0.00012 -0.00007 0.00248 D76 -3.13202 -0.00000 0.00010 -0.00013 -0.00003 -3.13205 D77 3.13661 -0.00000 0.00005 -0.00015 -0.00010 3.13650 D78 -0.00231 -0.00000 0.00002 -0.00012 -0.00010 -0.00241 D79 0.00317 0.00000 0.00002 0.00000 0.00002 0.00319 D80 -3.13575 0.00000 -0.00000 0.00003 0.00003 -3.13573 D81 0.00111 0.00000 -0.00002 0.00008 0.00007 0.00118 D82 -3.14129 0.00000 -0.00001 0.00005 0.00004 -3.14125 D83 3.13552 0.00000 -0.00006 0.00009 0.00003 3.13555 D84 -0.00689 0.00000 -0.00006 0.00006 0.00000 -0.00689 D85 0.00358 0.00000 -0.00010 0.00012 0.00001 0.00359 D86 -3.12454 0.00000 -0.00001 -0.00006 -0.00007 -3.12460 D87 3.12858 0.00000 0.00005 0.00000 0.00005 3.12863 D88 0.00046 -0.00000 0.00014 -0.00018 -0.00003 0.00043 D89 -2.95595 -0.00001 -0.00024 -0.00043 -0.00067 -2.95662 D90 0.18846 -0.00001 -0.00028 -0.00030 -0.00057 0.18788 D91 0.20284 -0.00000 -0.00040 -0.00031 -0.00070 0.20213 D92 -2.93594 -0.00000 -0.00043 -0.00018 -0.00061 -2.93655 D93 -3.14127 -0.00000 0.00003 -0.00004 -0.00000 -3.14127 D94 0.00084 -0.00000 0.00002 -0.00004 -0.00002 0.00082 D95 -0.00236 -0.00000 0.00006 -0.00006 -0.00001 -0.00237 D96 3.13974 -0.00000 0.00005 -0.00007 -0.00002 3.13971 D97 3.13922 0.00000 -0.00003 -0.00001 -0.00004 3.13918 D98 -0.00289 -0.00000 -0.00003 0.00000 -0.00002 -0.00291 D99 -0.00158 0.00000 -0.00004 0.00002 -0.00001 -0.00159 D100 3.13950 -0.00000 -0.00003 0.00003 0.00000 3.13951 D101 -3.12964 -0.00000 -0.00006 0.00007 0.00001 -3.12962 D102 0.02634 -0.00000 -0.00008 0.00003 -0.00005 0.02629 D103 0.00915 -0.00000 -0.00002 -0.00006 -0.00008 0.00907 D104 -3.11806 -0.00000 -0.00004 -0.00010 -0.00014 -3.11820 D105 3.13123 0.00000 0.00006 -0.00007 -0.00001 3.13122 D106 -0.00713 0.00000 0.00006 -0.00005 0.00000 -0.00713 D107 -0.00763 0.00000 0.00002 0.00006 0.00008 -0.00755 D108 3.13720 0.00000 0.00002 0.00007 0.00010 3.13729 D109 -0.00442 0.00000 0.00000 0.00003 0.00003 -0.00438 D110 -3.13919 -0.00000 -0.00000 -0.00001 -0.00002 -3.13921 D111 3.12297 0.00000 0.00002 0.00007 0.00010 3.12306 D112 -0.01181 0.00000 0.00002 0.00003 0.00005 -0.01176 D113 0.00142 -0.00000 0.00000 -0.00003 -0.00003 0.00138 D114 -3.13815 0.00000 -0.00001 0.00001 0.00000 -3.13814 D115 3.13971 -0.00000 -0.00000 -0.00005 -0.00005 3.13966 D116 0.00015 -0.00000 -0.00001 -0.00000 -0.00001 0.00014 D117 -0.00194 0.00000 0.00002 -0.00000 0.00002 -0.00193 D118 -3.14053 -0.00000 0.00003 -0.00005 -0.00002 -3.14056 D119 3.13289 0.00000 0.00002 0.00004 0.00006 3.13295 D120 -0.00571 0.00000 0.00003 -0.00001 0.00003 -0.00568 D121 0.00343 -0.00000 -0.00002 0.00000 -0.00002 0.00342 D122 -3.14117 0.00000 -0.00003 0.00005 0.00002 -3.14114 D123 -3.14017 -0.00000 -0.00001 -0.00004 -0.00005 -3.14023 D124 -0.00159 -0.00000 -0.00002 0.00000 -0.00001 -0.00160 Item Value Threshold Converged? Maximum Force 0.000053 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.006492 0.000006 NO RMS Displacement 0.001596 0.000004 NO Predicted change in Energy=-1.098939D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749223 -1.665467 2.623109 2 9 0 -3.556037 -0.968028 1.768868 3 9 0 -6.961860 -0.891857 -1.448891 4 8 0 -0.770734 0.250699 -1.224622 5 7 0 -2.108331 1.983749 0.748446 6 7 0 1.548760 -1.080452 0.259935 7 7 0 -1.831622 2.689220 -0.369409 8 7 0 -3.694431 3.486799 0.623120 9 7 0 8.589291 0.982836 -1.725753 10 6 0 -1.492683 -0.226518 -0.114862 11 6 0 -0.878062 -1.597105 0.294363 12 6 0 -1.354578 0.789082 1.047336 13 6 0 -2.971392 -0.419502 -0.464618 14 6 0 -0.803959 -2.547204 -0.902166 15 6 0 0.481864 -1.426612 0.909449 16 6 0 -3.932478 -0.776240 0.481261 17 6 0 -3.422144 -0.231930 -1.772210 18 6 0 2.645770 -0.977762 1.082828 19 6 0 -5.275508 -0.940723 0.182847 20 6 0 -4.759658 -0.387335 -2.123935 21 6 0 -3.227103 2.461324 1.315054 22 6 0 2.399387 -1.257171 2.404515 23 6 0 -5.667099 -0.739121 -1.134373 24 6 0 3.930815 -0.573952 0.499695 25 6 0 -2.811042 3.579397 -0.397616 26 6 0 5.130065 -0.657943 1.222796 27 6 0 3.963202 -0.086935 -0.815769 28 6 0 6.329503 -0.257474 0.655827 29 6 0 5.157879 0.314759 -1.393311 30 6 0 6.348954 0.233249 -0.658242 31 6 0 7.584062 0.646158 -1.247233 32 1 0 -1.542789 -2.019906 1.055333 33 1 0 -0.299821 1.051964 1.157979 34 1 0 -1.725442 0.385548 1.988306 35 1 0 -0.126471 -2.144407 -1.656336 36 1 0 -1.792892 -2.677490 -1.349655 37 1 0 -0.433634 -3.525691 -0.585323 38 1 0 -0.968677 1.204020 -1.298450 39 1 0 -2.689278 0.036995 -2.524935 40 1 0 -5.989022 -1.213650 0.951624 41 1 0 -5.101062 -0.239857 -3.142745 42 1 0 -3.650076 2.040205 2.216115 43 1 0 3.081597 -1.234055 3.242837 44 1 0 -2.879494 4.321421 -1.180835 45 1 0 5.132062 -1.051987 2.234369 46 1 0 3.033845 -0.027611 -1.372414 47 1 0 7.254927 -0.326492 1.218610 48 1 0 5.177770 0.693869 -2.410143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444256 0.000000 3 F 8.754454 4.686087 0.000000 4 O 4.559276 4.266637 6.299664 0.000000 5 N 4.999676 3.442398 6.054267 2.947138 0.000000 6 N 2.562439 5.324328 8.682529 3.058746 4.796070 7 N 5.880411 4.573981 6.348916 2.793430 1.350503 8 N 7.091676 4.601888 5.843111 4.736506 2.188739 9 N 9.348410 12.787777 15.666187 9.401980 11.025543 10 C 3.820105 2.890623 5.668704 1.407308 2.451449 11 C 2.841793 3.121130 6.367802 2.394413 3.813432 12 C 3.596367 2.907657 6.363829 2.406765 1.443852 13 C 4.992941 2.373005 4.137119 2.422740 2.827015 14 C 3.951886 4.147548 6.399909 2.816619 4.995542 15 C 1.750761 4.153738 7.826670 2.989421 4.285510 16 C 5.224611 1.355147 3.593885 3.736477 3.319102 17 C 6.226890 3.619254 3.615194 2.750047 3.604032 18 C 2.538167 6.239643 9.935972 4.301853 5.611046 19 C 6.540453 2.339400 2.347071 4.867591 4.347810 20 C 7.383483 4.115802 2.357948 4.138522 4.571887 21 C 5.878144 3.474853 5.729889 4.167800 1.341929 22 C 1.713923 5.996226 10.129913 5.049156 5.793587 23 C 7.493062 3.596914 1.341140 4.996226 4.860438 24 C 3.977791 7.603883 11.070159 5.075222 6.563154 25 C 7.022027 5.091930 6.190846 3.990867 2.086469 26 C 4.708264 8.708772 12.385769 6.452512 7.719969 27 C 4.964605 7.999727 10.972955 4.763540 6.602880 28 C 6.082119 9.973347 13.471920 7.362588 8.730905 29 C 6.284041 9.358272 12.179782 5.931359 7.756962 30 C 6.762350 10.268533 13.381658 7.142202 8.750354 31 C 8.187685 11.653509 14.628397 8.364181 9.985708 32 H 2.799441 2.380913 6.075357 3.309065 4.055031 33 H 3.260603 3.880271 7.413298 2.557454 2.075247 34 H 3.276218 2.287225 6.392665 3.354483 2.058666 35 H 4.394301 4.987766 6.952299 2.517536 5.172274 36 H 4.823836 3.969399 5.469604 3.103987 5.121395 37 H 3.892765 4.672607 7.092290 3.844927 5.910794 38 H 5.154005 4.562967 6.350872 0.976448 2.469124 39 H 6.420594 4.494229 4.502843 2.327508 3.852580 40 H 6.957151 2.578301 2.610065 5.840453 5.032336 41 H 8.336863 5.200123 2.599387 4.761468 5.389084 42 H 5.766409 3.042752 5.744316 4.830280 2.129370 43 H 2.451560 6.804524 11.090557 6.083021 6.596333 44 H 7.967460 6.093992 6.626902 4.584709 3.127543 45 H 4.442607 8.700966 12.643378 6.964525 7.990429 46 H 4.885312 7.360610 10.033290 3.817607 5.914862 47 H 6.788936 10.843952 14.475919 8.409148 9.655510 48 H 7.107188 9.823717 12.280437 6.081658 8.045355 6 7 8 9 10 6 N 0.000000 7 N 5.102302 0.000000 8 N 6.962955 2.256392 0.000000 9 N 7.600604 10.646447 12.754484 0.000000 10 C 3.181203 2.946388 4.379615 10.281231 0.000000 11 C 2.481448 4.440996 5.821176 10.018370 1.556834 12 C 3.541825 2.417697 3.596185 10.325119 1.549587 13 C 4.625322 3.312444 4.118876 11.713513 1.531715 14 C 3.006182 5.362840 6.862253 10.068397 2.545540 15 C 1.296134 4.891602 6.454845 8.858900 2.527504 16 C 5.494133 4.140851 4.272035 12.835885 2.571022 17 C 5.436864 3.609810 4.431782 12.072795 2.543551 18 C 1.375182 5.966807 7.767997 6.859848 4.373285 19 C 6.826134 5.034067 4.721927 14.127119 3.861151 20 C 6.779336 4.595318 4.867230 13.424990 3.838667 21 C 6.038735 2.199254 1.322410 12.290630 3.503907 22 C 2.313875 6.416393 7.925480 7.771207 4.749497 23 C 7.357257 5.200920 4.983833 14.372178 4.327575 24 C 2.447082 6.679020 8.639983 5.392366 5.469252 25 C 6.415172 1.323810 1.353090 11.767483 4.037698 26 C 3.732473 7.886933 9.767816 4.832426 6.770247 27 C 2.823782 6.440983 8.572125 4.834582 5.502494 28 C 4.867189 8.737167 10.700463 3.509548 7.860122 29 C 4.207799 7.452488 9.617236 3.511614 6.793924 30 C 5.060703 8.546171 10.634710 2.592406 7.873876 31 C 6.455819 9.674698 11.780147 1.163107 9.188642 32 H 3.327599 4.928406 5.927914 10.927486 2.141987 33 H 2.961576 2.712920 4.211635 9.345426 2.162767 34 H 3.982063 3.298030 3.918980 10.979286 2.202752 35 H 2.758713 5.284664 7.045334 9.260075 2.814423 36 H 4.038311 5.455636 6.745825 11.014952 2.760816 37 H 3.259378 6.373861 7.827397 10.150890 3.496779 38 H 3.739635 1.952847 4.041441 9.570071 1.929223 39 H 5.192799 3.523657 4.777209 11.346340 2.703652 40 H 7.570623 5.853332 5.240923 14.983995 4.725345 41 H 7.516979 5.192313 5.481634 13.817692 4.710483 42 H 6.371266 3.226907 2.152263 12.901877 3.902028 43 H 3.357214 7.251217 8.663945 7.741846 5.763100 44 H 7.132004 2.102505 2.148248 11.957262 4.872709 45 H 4.091363 8.322812 10.055033 5.636976 7.077255 46 H 2.445100 5.662152 7.848754 5.657634 4.702177 47 H 5.835054 9.704726 11.609661 3.487713 8.849228 48 H 4.842235 7.568196 9.783511 3.491471 7.114097 11 12 13 14 15 11 C 0.000000 12 C 2.547140 0.000000 13 C 2.518895 2.522056 0.000000 14 C 1.529661 3.903145 3.068604 0.000000 15 C 1.502264 2.881116 3.850624 2.488175 0.000000 16 C 3.168313 3.068590 1.394860 3.851988 4.482493 17 C 3.550603 3.642408 1.395764 3.601717 4.884653 18 C 3.663694 4.373303 5.853097 4.278314 2.216758 19 C 4.447562 4.371872 2.449456 4.873684 5.823347 20 C 4.730591 4.799530 2.439726 4.669615 6.144515 21 C 4.799025 2.524761 3.395847 5.989411 5.388599 22 C 3.912796 4.485682 6.146453 4.781187 2.437382 23 C 5.070729 5.068836 2.795991 5.193575 6.516103 24 C 4.920803 5.485722 6.970954 5.317614 3.576338 25 C 5.568789 3.463384 4.002673 6.466698 6.132844 26 C 6.151553 6.646447 8.278757 6.580076 4.721738 27 C 5.191420 5.702398 6.951439 5.365278 4.109846 28 C 7.339909 7.764899 9.369541 7.652221 5.968760 29 C 6.552561 6.970928 8.215026 6.631407 5.495471 30 C 7.515811 7.909636 9.345181 7.678188 6.295677 31 C 8.889111 9.229558 10.637938 8.981955 7.706418 32 H 1.095308 2.815298 2.629154 2.157711 2.114828 33 H 2.845657 1.092639 3.454754 4.177603 2.610774 34 H 2.741972 1.088948 2.866589 4.219597 3.052877 35 H 2.160939 4.174140 3.533987 1.090874 2.732866 36 H 2.169549 4.237312 2.696417 1.093257 3.441331 37 H 2.165828 4.704358 4.012879 1.093146 2.734705 38 H 3.223595 2.413256 2.709606 3.775692 3.728152 39 H 3.728167 3.886924 2.129057 3.586906 4.898294 40 H 5.167295 5.049572 3.426734 5.665667 6.474526 41 H 5.611556 5.714161 3.426388 5.367415 6.999837 42 H 4.960565 2.863680 3.700958 6.234450 5.549695 43 H 4.950173 5.347239 7.144746 5.831206 3.498628 44 H 6.419571 4.446069 4.795598 7.180774 6.979105 45 H 6.338956 6.846538 8.564492 6.878217 4.849753 46 H 4.532601 5.077443 6.086094 4.614999 3.698204 47 H 8.283369 8.683168 10.364338 8.624088 6.868787 48 H 7.016838 7.391535 8.451834 6.968473 6.129247 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608769 6.747376 0.000000 19 C 1.385582 2.785605 7.972326 0.000000 20 C 2.760891 1.391691 8.091495 2.427670 0.000000 21 C 3.416809 4.101567 6.809690 4.129380 4.721253 22 C 6.634962 7.237843 1.373183 7.996247 8.515598 23 C 2.370772 2.388284 8.606783 1.388905 1.387960 24 C 7.865915 7.703540 1.467804 9.219072 9.079789 25 C 4.582751 4.097458 7.261970 5.180928 4.744707 26 C 9.093599 9.071484 2.508704 10.461234 10.444159 27 C 8.031139 7.448432 2.476665 9.331665 8.825522 28 C 10.276568 10.049410 3.777703 11.634725 11.432998 29 C 9.345528 8.605768 3.756670 10.626198 9.969167 30 C 10.393525 9.845389 4.267487 11.713828 11.222061 31 C 11.732075 11.053652 5.696756 13.035792 12.417896 32 H 2.754428 3.837165 4.316346 3.982343 4.808459 33 H 4.122678 4.470268 3.577980 5.447858 5.721249 34 H 2.914094 4.171518 4.667547 4.197815 5.168592 35 H 4.574591 3.812146 4.068095 5.598574 4.977185 36 H 3.397769 2.968801 5.339266 4.182528 3.827012 37 H 4.575914 4.603125 4.330981 5.542192 5.561572 38 H 3.984082 2.881996 4.847152 5.034179 4.193492 39 H 3.353224 1.084440 6.519848 3.869962 2.151123 40 H 2.154517 3.869355 8.639009 1.083793 3.413677 41 H 3.845349 2.167301 8.855132 3.403118 1.084565 42 H 3.319914 4.595789 7.073198 3.957542 5.095111 43 H 7.552030 8.273670 2.218394 8.904538 9.539626 44 H 5.464200 4.623549 7.983361 5.940596 5.157213 45 H 9.236629 9.481541 2.741023 10.608423 10.829714 46 H 7.247497 6.471583 2.661128 8.502821 7.837913 47 H 11.220694 11.088453 4.656922 12.588165 12.471029 48 H 9.670473 8.673095 4.626686 10.893416 10.000169 21 22 23 24 25 21 C 0.000000 22 C 6.831656 0.000000 23 C 4.711276 8.823849 0.000000 24 C 7.817512 2.537794 9.737423 0.000000 25 C 2.087207 7.641525 5.229672 7.969197 0.000000 26 C 8.920795 3.035150 11.051768 1.402901 9.145598 27 C 7.920512 3.766324 9.657616 1.403096 7.714093 28 C 9.957668 4.416234 12.138998 2.424509 9.968996 29 C 9.069229 4.950124 10.879240 2.424658 8.669082 30 C 10.027915 5.215449 12.064731 2.799962 9.755519 31 C 11.257949 6.621086 13.323851 4.229260 10.834386 32 H 4.794350 4.235896 4.842020 5.688573 5.922138 33 H 3.252683 3.764529 6.104960 4.579871 3.887676 34 H 2.648981 4.459369 5.152928 5.927044 4.131806 35 H 6.297288 4.863915 5.739845 4.855550 6.446179 36 H 5.963644 5.803991 4.337407 6.372267 6.410276 37 H 6.874536 4.702268 5.954459 5.379446 7.494636 38 H 3.675827 5.577927 5.087031 5.513577 3.138188 39 H 4.572979 7.202004 3.376897 7.303921 4.133875 40 H 4.611476 8.513413 2.163376 9.950709 5.907055 41 H 5.538959 9.384229 2.145511 9.744423 5.231312 42 H 1.080813 6.892328 4.797791 8.200598 3.147170 43 H 7.561209 1.081078 9.795132 2.946479 8.434774 44 H 3.132133 8.475967 5.777715 8.553897 1.081073 45 H 9.113953 2.745644 11.316721 2.163471 9.563993 46 H 7.253741 4.022381 8.733232 2.146586 6.937106 47 H 10.846851 5.084172 13.140987 3.409956 10.917504 48 H 9.361777 5.891256 11.013275 3.410194 8.729126 26 27 28 29 30 26 C 0.000000 27 C 2.417305 0.000000 28 C 1.385815 2.791784 0.000000 29 C 2.791225 1.386422 2.428810 0.000000 30 C 2.412098 2.412290 1.402841 1.402009 0.000000 31 C 3.718041 3.719437 2.451959 2.453065 1.429299 32 H 6.812486 6.128078 8.077052 7.506363 8.384072 33 H 5.693122 4.833853 6.776040 6.069517 6.940833 34 H 6.976593 6.359776 8.189696 7.669450 8.498429 35 H 6.174962 4.654587 7.112399 5.834470 6.969977 36 H 7.656592 6.334717 8.709291 7.567608 8.674106 37 H 6.515214 5.586620 7.613260 6.831319 7.754898 38 H 6.856985 5.120838 7.695362 6.191484 7.409453 39 H 8.698882 6.869651 9.567778 7.933196 9.231072 40 H 11.136267 10.170542 12.359119 11.492961 12.526406 41 H 11.131428 9.359439 12.045218 10.421804 11.726016 42 H 9.238915 8.466348 10.358852 9.673944 10.559716 43 H 2.934057 4.308758 4.265587 5.310710 5.295944 44 H 9.732653 8.147967 10.447260 8.983199 10.106954 45 H 1.085612 3.406009 2.134692 3.876689 3.391143 46 H 3.395080 1.084932 3.876591 2.151551 3.401181 47 H 2.150562 3.877053 1.085310 3.410417 2.157932 48 H 3.876586 2.151014 3.410530 1.085389 2.157082 31 32 33 34 35 31 C 0.000000 32 H 9.783104 0.000000 33 H 8.252595 3.315403 0.000000 34 H 9.859184 2.586505 1.779312 0.000000 35 H 8.210173 3.061798 4.262301 4.716015 0.000000 36 H 9.949090 2.505781 4.735644 4.530865 1.776285 37 H 9.062334 2.487844 4.900198 4.856967 1.774644 38 H 8.571067 4.032815 2.550399 3.470642 3.471218 39 H 10.370396 4.285277 4.505943 4.628155 3.475767 40 H 13.875247 4.519932 6.127202 4.670145 6.483615 41 H 12.856530 5.783921 6.573960 6.173624 5.530215 42 H 11.838243 4.719382 3.649723 2.548332 6.702435 43 H 6.630846 5.175682 4.583286 5.225380 5.926411 44 H 11.090445 6.855630 4.776412 5.183280 7.043591 45 H 4.584490 6.846943 5.923730 7.010879 6.631979 46 H 4.601533 5.550566 4.322233 5.840887 3.814321 47 H 2.671097 8.960699 7.679715 9.041375 8.127433 48 H 2.672991 8.033680 6.547039 8.191200 6.062921 36 37 38 39 40 36 H 0.000000 37 H 1.775170 0.000000 38 H 3.968384 4.813002 0.000000 39 H 3.090829 4.641418 2.413851 0.000000 40 H 5.004620 6.210481 6.009311 4.953674 0.000000 41 H 4.483438 6.254758 4.750032 2.505003 4.301233 42 H 6.198426 7.012328 4.499030 5.235793 4.202044 43 H 6.850922 5.680076 6.555321 8.257468 9.355544 44 H 7.084770 8.240998 3.658312 4.494340 6.697280 45 H 7.965079 6.711695 7.401986 9.220099 11.195985 46 H 5.506339 4.987934 4.188386 5.838375 9.392549 47 H 9.694648 8.520740 8.735315 10.631720 13.276314 48 H 7.815422 7.254137 6.266971 7.895258 11.816825 41 42 43 44 45 41 H 0.000000 42 H 6.001785 0.000000 43 H 10.426889 7.555816 0.000000 44 H 5.439643 4.163774 9.271829 0.000000 45 H 11.588345 9.310635 2.292284 10.233385 0.000000 46 H 8.328015 7.863091 4.770569 7.342913 4.296596 47 H 13.103411 11.203363 4.726293 11.404689 2.462654 48 H 10.347122 10.057124 6.329852 8.921313 4.962015 46 47 48 46 H 0.000000 47 H 4.961881 0.000000 48 H 2.488740 4.303902 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864729 0.0631424 0.0603672 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.4499165930 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3955657116 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= -0.000003 0.000021 -0.000183 Rot= 1.000000 0.000002 0.000002 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2227. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1331 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2227. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 1459 484. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431292 A.U. after 7 cycles NFock= 7 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 0.000007454 -0.000002123 0.000009385 2 9 0.000005148 -0.000000982 -0.000010064 3 9 -0.000002807 -0.000001281 -0.000000795 4 8 0.000021251 -0.000027790 -0.000007463 5 7 -0.000008575 -0.000005652 -0.000023583 6 7 0.000007485 0.000006506 -0.000020326 7 7 -0.000000424 0.000004328 0.000024208 8 7 -0.000036516 0.000020565 -0.000003546 9 7 0.000025224 -0.000005737 0.000000406 10 6 0.000014410 0.000002437 -0.000011214 11 6 -0.000016485 -0.000008527 0.000009421 12 6 0.000013475 -0.000011737 0.000012751 13 6 -0.000001911 -0.000009425 0.000016528 14 6 0.000000782 0.000010632 0.000002601 15 6 -0.000004237 0.000008641 -0.000002322 16 6 0.000001892 -0.000000782 0.000001946 17 6 -0.000003536 -0.000005611 -0.000007162 18 6 0.000000715 -0.000010123 -0.000002886 19 6 0.000005214 -0.000001766 0.000006428 20 6 0.000006028 0.000006812 -0.000003135 21 6 0.000023802 0.000024385 -0.000003048 22 6 -0.000008932 0.000000771 -0.000001748 23 6 -0.000002425 0.000002698 0.000003626 24 6 -0.000010808 0.000004777 0.000001971 25 6 0.000001075 -0.000009647 0.000023680 26 6 0.000001114 -0.000006295 0.000015122 27 6 0.000002900 -0.000003205 -0.000006085 28 6 0.000016369 -0.000001699 0.000005184 29 6 -0.000004201 0.000006014 -0.000020303 30 6 0.000012569 -0.000009692 0.000012084 31 6 -0.000046501 0.000012023 -0.000008436 32 1 -0.000005058 0.000003401 -0.000006251 33 1 -0.000001007 -0.000004250 0.000009261 34 1 -0.000000860 0.000003302 0.000001325 35 1 0.000001163 -0.000001153 -0.000006979 36 1 0.000001939 0.000002616 0.000002681 37 1 -0.000000479 0.000003190 0.000002090 38 1 -0.000013502 0.000007029 -0.000006267 39 1 -0.000004571 0.000000649 -0.000001304 40 1 -0.000001862 0.000000221 0.000001220 41 1 0.000000206 0.000001469 -0.000001492 42 1 0.000005085 -0.000000792 -0.000006157 43 1 -0.000004006 -0.000003598 0.000002297 44 1 0.000000857 -0.000003584 0.000004349 45 1 0.000003248 0.000004271 -0.000008396 46 1 0.000004936 0.000002158 -0.000000248 47 1 -0.000002977 -0.000002267 0.000000090 48 1 -0.000002664 -0.000001180 0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046501 RMS 0.000010141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054425 RMS 0.000008749 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.04D-07 DEPred=-1.10D-07 R= 9.44D-01 Trust test= 9.44D-01 RLast= 4.88D-03 DXMaxT set to 2.01D-01 ITU= 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00344 0.00368 0.00507 0.00694 0.00865 Eigenvalues --- 0.01002 0.01182 0.01314 0.01501 0.01686 Eigenvalues --- 0.01694 0.01714 0.01786 0.01844 0.01984 Eigenvalues --- 0.02057 0.02062 0.02086 0.02124 0.02131 Eigenvalues --- 0.02166 0.02167 0.02171 0.02180 0.02190 Eigenvalues --- 0.02198 0.02202 0.02222 0.02227 0.02244 Eigenvalues --- 0.02252 0.02262 0.02400 0.02421 0.02506 Eigenvalues --- 0.02548 0.02619 0.02739 0.03995 0.04858 Eigenvalues --- 0.05160 0.05482 0.05647 0.05699 0.05898 Eigenvalues --- 0.06152 0.06594 0.07948 0.09203 0.12698 Eigenvalues --- 0.14584 0.15911 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16010 0.16037 0.16052 0.16221 0.16823 Eigenvalues --- 0.17319 0.18972 0.20501 0.21914 0.22305 Eigenvalues --- 0.22510 0.23086 0.23286 0.23624 0.24059 Eigenvalues --- 0.24136 0.24501 0.24730 0.24915 0.24978 Eigenvalues --- 0.25000 0.25017 0.25065 0.25241 0.27333 Eigenvalues --- 0.27576 0.28336 0.28964 0.29362 0.29460 Eigenvalues --- 0.31936 0.32774 0.33453 0.34210 0.34385 Eigenvalues --- 0.34450 0.34494 0.34525 0.34813 0.35316 Eigenvalues --- 0.35339 0.35354 0.35378 0.35433 0.35459 Eigenvalues --- 0.35550 0.35842 0.35888 0.35897 0.36080 Eigenvalues --- 0.36949 0.40313 0.41138 0.41534 0.42203 Eigenvalues --- 0.42847 0.43453 0.44668 0.45304 0.45533 Eigenvalues --- 0.46480 0.46739 0.47239 0.47359 0.47600 Eigenvalues --- 0.47677 0.47968 0.48809 0.49362 0.52226 Eigenvalues --- 0.52854 0.53031 0.55113 0.56266 0.60617 Eigenvalues --- 0.62276 0.65387 1.26071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.47926633D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07371 0.34905 -0.22753 -0.08188 -0.05894 RFO-DIIS coefs: -0.00549 -0.01455 -0.03436 Iteration 1 RMS(Cart)= 0.00091446 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30846 0.00001 -0.00012 0.00007 -0.00004 3.30841 R2 3.23884 -0.00001 0.00000 -0.00001 -0.00001 3.23884 R3 2.56086 -0.00001 -0.00006 0.00003 -0.00003 2.56083 R4 2.53439 0.00000 0.00007 -0.00006 0.00002 2.53440 R5 2.65943 0.00001 0.00010 -0.00007 0.00003 2.65945 R6 1.84522 0.00001 0.00002 -0.00000 0.00002 1.84524 R7 2.55208 -0.00003 0.00006 -0.00008 -0.00002 2.55206 R8 2.72848 0.00003 0.00004 0.00000 0.00004 2.72853 R9 2.53588 0.00001 -0.00009 0.00008 -0.00001 2.53587 R10 2.44934 0.00001 0.00004 -0.00002 0.00002 2.44936 R11 2.59872 0.00000 -0.00002 0.00001 -0.00001 2.59871 R12 2.50164 0.00001 -0.00001 0.00002 0.00001 2.50165 R13 2.49899 0.00001 0.00009 -0.00007 0.00002 2.49901 R14 2.55697 -0.00001 -0.00001 -0.00001 -0.00002 2.55695 R15 2.19795 0.00002 -0.00001 0.00001 0.00000 2.19796 R16 2.94199 -0.00002 -0.00009 0.00003 -0.00005 2.94194 R17 2.92829 0.00003 -0.00006 0.00010 0.00004 2.92834 R18 2.89452 -0.00000 -0.00009 0.00011 0.00002 2.89454 R19 2.89064 -0.00001 0.00002 -0.00002 0.00001 2.89065 R20 2.83887 -0.00001 0.00006 -0.00004 0.00002 2.83888 R21 2.06983 -0.00000 0.00004 -0.00004 -0.00000 2.06983 R22 2.06479 -0.00000 -0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 -0.00000 0.00001 -0.00002 -0.00000 2.05781 R24 2.63590 -0.00001 -0.00000 0.00003 0.00003 2.63593 R25 2.63761 0.00001 -0.00006 0.00005 -0.00000 2.63761 R26 2.06145 0.00000 -0.00002 0.00002 0.00000 2.06145 R27 2.06596 -0.00000 0.00001 -0.00002 -0.00001 2.06594 R28 2.06575 -0.00000 0.00000 -0.00001 -0.00001 2.06574 R29 2.61837 -0.00000 0.00001 -0.00002 -0.00001 2.61836 R30 2.62992 -0.00000 0.00005 -0.00003 0.00001 2.62993 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59494 0.00001 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Maximum Force 0.000054 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.004690 0.000006 NO RMS Displacement 0.000914 0.000004 NO Predicted change in Energy=-7.113532D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749134 -1.664279 2.623062 2 9 0 -3.556023 -0.968519 1.768545 3 9 0 -6.961761 -0.892594 -1.449304 4 8 0 -0.770761 0.251260 -1.224524 5 7 0 -2.109008 1.983839 0.748904 6 7 0 1.548914 -1.080193 0.259750 7 7 0 -1.832692 2.689610 -0.368846 8 7 0 -3.695132 3.486980 0.624580 9 7 0 8.590576 0.980530 -1.725280 10 6 0 -1.492795 -0.226216 -0.114913 11 6 0 -0.877934 -1.596717 0.294129 12 6 0 -1.355004 0.789226 1.047491 13 6 0 -2.971439 -0.419481 -0.464827 14 6 0 -0.803570 -2.546654 -0.902518 15 6 0 0.481931 -1.426034 0.909317 16 6 0 -3.932477 -0.776598 0.480977 17 6 0 -3.422176 -0.231840 -1.772412 18 6 0 2.645862 -0.977305 1.082693 19 6 0 -5.275453 -0.941329 0.182487 20 6 0 -4.759651 -0.387480 -2.124212 21 6 0 -3.227466 2.461393 1.316136 22 6 0 2.399338 -1.256151 2.404478 23 6 0 -5.667035 -0.739600 -1.134726 24 6 0 3.931028 -0.573892 0.499529 25 6 0 -2.812131 3.579790 -0.396461 26 6 0 5.130096 -0.657150 1.223039 27 6 0 3.963739 -0.088043 -0.816374 28 6 0 6.329657 -0.257138 0.656026 29 6 0 5.158540 0.313188 -1.393967 30 6 0 6.349418 0.232398 -0.658496 31 6 0 7.584638 0.644854 -1.247542 32 1 0 -1.542601 -2.019775 1.055007 33 1 0 -0.300314 1.052276 1.158360 34 1 0 -1.725928 0.385414 1.988317 35 1 0 -0.126118 -2.143665 -1.656618 36 1 0 -1.792454 -2.677078 -1.350061 37 1 0 -0.433084 -3.525099 -0.585746 38 1 0 -0.969424 1.204421 -1.298606 39 1 0 -2.689362 0.037341 -2.525095 40 1 0 -5.988945 -1.214542 0.951185 41 1 0 -5.101038 -0.239939 -3.143021 42 1 0 -3.650059 2.040137 2.217306 43 1 0 3.081462 -1.232821 3.242866 44 1 0 -2.880892 4.321959 -1.179512 45 1 0 5.131859 -1.050223 2.234985 46 1 0 3.034541 -0.029242 -1.373326 47 1 0 7.254926 -0.325585 1.219137 48 1 0 5.178660 0.691387 -2.411138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443946 0.000000 3 F 8.754288 4.686083 0.000000 4 O 4.558869 4.266615 6.299794 0.000000 5 N 4.999020 3.442374 6.054354 2.947397 0.000000 6 N 2.562430 5.324407 8.682607 3.058877 4.796661 7 N 5.879939 4.573862 6.348774 2.793820 1.350492 8 N 7.090902 4.602117 5.844017 4.737195 2.188762 9 N 9.348332 12.788490 15.667162 9.403044 11.027661 10 C 3.819787 2.890559 5.668708 1.407321 2.451580 11 C 2.841802 3.121009 6.367755 2.394329 3.813495 12 C 3.595762 2.907588 6.363822 2.406823 1.443876 13 C 4.992719 2.373001 4.137113 2.422811 2.827168 14 C 3.952111 4.147418 6.399860 2.816573 4.995671 15 C 1.750737 4.153633 7.826634 2.989286 4.285549 16 C 5.224365 1.355132 3.593884 3.736532 3.319162 17 C 6.226709 3.619253 3.615198 2.750195 3.604259 18 C 2.538158 6.239699 9.936026 4.301853 5.611469 19 C 6.540237 2.339393 2.347073 4.867668 4.347851 20 C 7.383328 4.115809 2.357950 4.138680 4.572073 21 C 5.877292 3.475186 5.730781 4.168337 1.341923 22 C 1.713920 5.996121 10.129856 5.048908 5.793414 23 C 7.492878 3.596910 1.341149 4.996335 4.860529 24 C 3.977787 7.604082 11.070338 5.075437 6.564009 25 C 7.021423 5.091929 6.191133 3.991490 2.086457 26 C 4.708206 8.708799 12.385873 6.452588 7.720379 27 C 4.964667 8.000241 10.973352 4.764159 6.604623 28 C 6.082065 9.973486 13.472120 7.362803 8.731648 29 C 6.284088 9.358839 12.180258 5.932045 7.758880 30 C 6.762336 10.268909 13.382021 7.142667 8.751759 31 C 8.187661 11.653930 14.628814 8.364696 9.987265 32 H 2.799504 2.380786 6.075311 3.309018 4.055052 33 H 3.259810 3.880152 7.413320 2.557554 2.075292 34 H 3.275679 2.287069 6.392535 3.354503 2.058606 35 H 4.394489 4.987680 6.952278 2.517526 5.172493 36 H 4.824017 3.969263 5.469549 3.103994 5.121524 37 H 3.893166 4.672423 7.092210 3.844860 5.910872 38 H 5.153868 4.562847 6.350456 0.976458 2.469503 39 H 6.420458 4.494240 4.502833 2.327719 3.852886 40 H 6.956949 2.578316 2.610052 5.840524 5.032343 41 H 8.336724 5.200133 2.599409 4.761639 5.389296 42 H 5.765435 3.043393 5.745634 4.830800 2.129369 43 H 2.451544 6.804387 11.090471 6.082737 6.596039 44 H 7.966913 6.093932 6.627054 4.585332 3.127523 45 H 4.442516 8.700778 12.643357 6.964409 7.990252 46 H 4.885443 7.361326 10.033803 3.818527 5.917132 47 H 6.788846 10.843976 14.476058 8.409273 9.655973 48 H 7.107252 9.824445 12.281040 6.082547 8.047757 6 7 8 9 10 6 N 0.000000 7 N 5.103117 0.000000 8 N 6.963633 2.256408 0.000000 9 N 7.600785 10.649196 12.757067 0.000000 10 C 3.181453 2.946533 4.380064 10.282213 0.000000 11 C 2.481445 4.441137 5.821493 10.018628 1.556805 12 C 3.542316 2.417779 3.596238 10.326637 1.549610 13 C 4.625489 3.312462 4.119585 11.714477 1.531724 14 C 3.005920 5.363054 6.862790 10.068165 2.545541 15 C 1.296146 4.891800 6.454970 8.859050 2.527480 16 C 5.494248 4.140761 4.272593 12.836742 2.571003 17 C 5.437015 3.609893 4.432798 12.073868 2.543590 18 C 1.375178 5.967468 7.768392 6.859844 4.373429 19 C 6.826217 5.033914 4.722582 14.127982 3.861131 20 C 6.779464 4.595311 4.868316 13.426063 3.838702 21 C 6.039254 2.199237 1.322418 12.292652 3.504316 22 C 2.313879 6.416419 7.925143 7.771041 4.749399 23 C 7.357343 5.200793 4.984731 14.373138 4.327570 24 C 2.447101 6.680194 8.640870 5.392346 5.469578 25 C 6.415978 1.323814 1.353081 11.770457 4.038019 26 C 3.732526 7.887668 9.768142 4.832132 6.770414 27 C 2.823789 6.443155 8.574115 4.834830 5.503172 28 C 4.867233 8.738285 10.701206 3.509159 7.860411 29 C 4.207813 7.454903 9.619511 3.511977 6.794645 30 C 5.060722 8.548024 10.636332 2.592397 7.874396 31 C 6.455825 9.676737 11.782009 1.163109 9.189201 32 H 3.327570 4.928471 5.928154 10.927631 2.141973 33 H 2.962190 2.713191 4.211590 9.347109 2.162817 34 H 3.982529 3.298020 3.918833 10.980675 2.202730 35 H 2.758473 5.285007 7.045984 9.259918 2.814475 36 H 4.038103 5.455799 6.746481 11.014818 2.760817 37 H 3.258949 6.374053 7.827841 10.150156 3.496755 38 H 3.740316 1.953324 4.042055 9.572136 1.929189 39 H 5.192998 3.523893 4.778288 11.347525 2.703740 40 H 7.570697 5.853147 5.241427 14.984801 4.725327 41 H 7.517097 5.192339 5.482820 13.818822 4.710524 42 H 6.371641 3.226890 2.152245 12.903484 3.902485 43 H 3.357227 7.251126 8.663380 7.741559 5.762964 44 H 7.132876 2.102491 2.148238 11.960669 4.872996 45 H 4.091448 8.322936 10.054620 5.636522 7.077221 46 H 2.445102 5.664900 7.851366 5.658007 4.703103 47 H 5.835103 9.705559 11.610035 3.487046 8.849417 48 H 4.842230 7.571189 9.786475 3.492160 7.114981 11 12 13 14 15 11 C 0.000000 12 C 2.547130 0.000000 13 C 2.518862 2.522091 0.000000 14 C 1.529664 3.903166 3.068565 0.000000 15 C 1.502272 2.881111 3.850609 2.488181 0.000000 16 C 3.168240 3.068568 1.394874 3.851911 4.482437 17 C 3.550585 3.642476 1.395762 3.601691 4.884652 18 C 3.663692 4.373648 5.853210 4.278142 2.216757 19 C 4.447490 4.371838 2.449453 4.873606 5.823289 20 C 4.730577 4.799579 2.439730 4.669598 6.144516 21 C 4.799277 2.524763 3.396589 5.989843 5.388619 22 C 3.912808 4.485539 6.146395 4.781237 2.437379 23 C 5.070678 5.068826 2.795976 5.193521 6.516064 24 C 4.920821 5.486391 6.971218 5.317325 3.576359 25 C 5.569045 3.463447 4.003027 6.467126 6.133040 26 C 6.151592 6.646754 8.278904 6.580016 4.721762 27 C 5.191446 5.703737 6.951988 5.364645 4.109892 28 C 7.339946 7.765445 9.369795 7.652049 5.968783 29 C 6.552589 6.972344 8.215636 6.630760 5.495515 30 C 7.515835 7.910661 9.345632 7.677754 6.295700 31 C 8.889123 9.230667 10.638431 8.981470 7.706430 32 H 1.095307 2.815269 2.629148 2.157701 2.114826 33 H 2.845646 1.092638 3.454811 4.177652 2.610737 34 H 2.741936 1.088946 2.866544 4.219561 3.052905 35 H 2.160970 4.174232 3.533982 1.090875 2.732900 36 H 2.169537 4.237320 2.696366 1.093251 3.441326 37 H 2.165809 4.704338 4.012821 1.093142 2.734692 38 H 3.223592 2.413551 2.709301 3.775573 3.728357 39 H 3.728195 3.887057 2.129074 3.586920 4.898341 40 H 5.167225 5.049532 3.426741 5.665585 6.474467 41 H 5.611547 5.714222 3.426390 5.367403 6.999843 42 H 4.960847 2.863656 3.701903 6.234938 5.549642 43 H 4.950180 5.347015 7.144657 5.831280 3.498620 44 H 6.419828 4.446131 4.795856 7.181214 6.979342 45 H 6.339021 6.846394 8.564477 6.878412 4.849790 46 H 4.532642 5.079208 6.086826 4.614121 3.698284 47 H 8.283406 8.683499 10.364511 8.624031 6.868801 48 H 7.016852 7.393270 8.452589 6.967633 6.129286 16 17 18 19 20 16 C 0.000000 17 C 2.373801 0.000000 18 C 6.608850 6.747477 0.000000 19 C 1.385574 2.785613 7.972383 0.000000 20 C 2.760913 1.391699 8.091586 2.427686 0.000000 21 C 3.417472 4.102505 6.809928 4.130124 4.722251 22 C 6.634886 7.237794 1.373187 7.996172 8.515559 23 C 2.370772 2.388274 8.606841 1.388914 1.387954 24 C 7.866140 7.703787 1.467813 9.219264 9.080015 25 C 4.582924 4.098038 7.262555 5.181086 4.745228 26 C 9.093688 9.071658 2.508708 10.461307 10.444324 27 C 8.031654 7.448922 2.476700 9.332121 8.825964 28 C 10.276764 10.049687 3.777702 11.634901 11.433261 29 C 9.346103 8.606333 3.756697 10.626722 9.969690 30 C 10.393933 9.845831 4.267487 11.714201 11.222477 31 C 11.732530 11.054142 5.696745 13.036215 12.418363 32 H 2.754361 3.837163 4.316334 3.982275 4.808454 33 H 4.122650 4.470392 3.578391 5.447825 5.721352 34 H 2.913968 4.171493 4.667945 4.197666 5.168534 35 H 4.574555 3.812150 4.067935 5.598532 4.977194 36 H 3.397679 2.968765 5.339117 4.182440 3.826987 37 H 4.575796 4.603087 4.330687 5.542074 5.561539 38 H 3.983847 2.881550 4.847763 5.033862 4.193041 39 H 3.353252 1.084438 6.519989 3.869969 2.151111 40 H 2.154518 3.869365 8.639066 1.083796 3.413688 41 H 3.845374 2.167304 8.855215 3.403141 1.084567 42 H 3.320933 4.596919 7.073255 3.958729 5.096400 43 H 7.551921 8.273590 2.218418 8.904432 9.539558 44 H 5.464279 4.624025 7.984034 5.940637 5.157617 45 H 9.236537 9.481588 2.741035 10.608334 10.829765 46 H 7.248195 6.472211 2.661189 8.503438 7.838469 47 H 11.220797 11.088673 4.656911 12.588255 12.471242 48 H 9.671201 8.673794 4.626711 10.894086 10.000815 21 22 23 24 25 21 C 0.000000 22 C 6.831218 0.000000 23 C 4.712174 8.823784 0.000000 24 C 7.818174 2.537791 9.737611 0.000000 25 C 2.087176 7.641400 5.229976 7.970324 0.000000 26 C 8.920920 3.035069 11.051873 1.402912 9.146224 27 C 7.922162 3.766392 9.658038 1.403110 7.716330 28 C 9.958150 4.416166 12.139200 2.424509 9.970057 29 C 9.071083 4.950173 10.879736 2.424670 8.671638 30 C 10.029172 5.215431 12.065104 2.799952 9.757442 31 C 11.259390 6.621058 13.324274 4.229239 10.836559 32 H 4.794562 4.235927 4.841976 5.688564 5.922297 33 H 3.252495 3.764275 6.104979 4.580692 3.887804 34 H 2.648798 4.459344 5.152804 5.927724 4.131712 35 H 6.297792 4.863960 5.739820 4.855265 6.446751 36 H 5.964206 5.804026 4.337346 6.372019 6.410733 37 H 6.874868 4.702359 5.954379 5.378933 7.495008 38 H 3.676358 5.578154 5.086613 5.514537 3.138760 39 H 4.573908 7.201991 3.376877 7.304213 4.134622 40 H 4.612099 8.513347 2.163382 9.950894 5.907107 41 H 5.539995 9.384192 2.145521 9.744635 5.231922 42 H 1.080809 6.891717 4.799089 8.201024 3.147130 43 H 7.560560 1.081079 9.795039 2.946497 8.434475 44 H 3.132105 8.475915 5.777888 8.555162 1.081070 45 H 9.113399 2.745507 11.316694 2.163491 9.563917 46 H 7.255977 4.022511 8.733783 2.146607 6.939953 47 H 10.846990 5.084065 13.141124 3.409954 10.918230 48 H 9.364211 5.891323 11.013903 3.410205 8.732384 26 27 28 29 30 26 C 0.000000 27 C 2.417328 0.000000 28 C 1.385806 2.791795 0.000000 29 C 2.791252 1.386416 2.428839 0.000000 30 C 2.412097 2.412275 1.402855 1.402011 0.000000 31 C 3.718032 3.719402 2.451966 2.453038 1.429288 32 H 6.812479 6.128087 8.077037 7.506364 8.384053 33 H 5.693476 4.835499 6.776682 6.071220 6.942053 34 H 6.976937 6.361035 8.190258 7.670787 8.499426 35 H 6.174945 4.653872 7.112267 5.833758 6.969541 36 H 7.656543 6.334168 8.709143 7.567030 8.673719 37 H 6.515045 5.585570 7.612899 6.830222 7.754122 38 H 6.857717 5.122412 7.696319 6.193168 7.410804 39 H 8.699123 6.870168 9.568122 7.933795 9.231565 40 H 11.136322 10.170997 12.359276 11.493482 12.526768 41 H 11.131605 9.359837 12.045490 10.422288 11.726419 42 H 9.238780 8.467720 10.359045 9.675488 10.560668 43 H 2.933939 4.308869 4.265497 5.310802 5.295944 44 H 9.733433 8.150397 10.448519 8.986029 10.109134 45 H 1.085608 3.406036 2.134669 3.876712 3.391135 46 H 3.395104 1.084926 3.876596 2.151525 3.401154 47 H 2.150547 3.877066 1.085312 3.410451 2.157961 48 H 3.876615 2.151003 3.410570 1.085391 2.157105 31 32 33 34 35 31 C 0.000000 32 H 9.783072 0.000000 33 H 8.253898 3.315337 0.000000 34 H 9.860260 2.586429 1.779300 0.000000 35 H 8.209686 3.061811 4.262451 4.716057 0.000000 36 H 9.948648 2.505759 4.735688 4.530790 1.776283 37 H 9.061476 2.487791 4.900194 4.856888 1.774642 38 H 8.572497 4.032799 2.550988 3.470870 3.471169 39 H 10.370935 4.285314 4.506161 4.628202 3.475810 40 H 13.875659 4.519862 6.127145 4.669991 6.483567 41 H 12.856985 5.783920 6.574089 6.173578 5.530225 42 H 11.839359 4.719662 3.649388 2.548102 6.702958 43 H 6.630839 5.175711 4.582929 5.225282 5.926479 44 H 11.092928 6.855779 4.776595 5.183191 7.044197 45 H 4.584474 6.846956 5.923523 7.010788 6.632233 46 H 4.601479 5.550609 4.324393 5.842487 3.813241 47 H 2.671136 8.960675 7.680093 9.041730 8.127435 48 H 2.672986 8.033674 6.549100 8.192811 6.061971 36 37 38 39 40 36 H 0.000000 37 H 1.775163 0.000000 38 H 3.968131 4.812919 0.000000 39 H 3.090828 4.641427 2.413408 0.000000 40 H 5.004526 6.210348 6.009038 4.953684 0.000000 41 H 4.483423 6.254736 4.749555 2.504974 4.301250 42 H 6.199107 7.012695 4.499541 5.236840 4.203140 43 H 6.850979 5.680215 6.555516 8.257426 9.355448 44 H 7.085218 8.241399 3.658817 4.495023 6.697217 45 H 7.965258 6.711939 7.402387 9.220231 11.195867 46 H 5.505584 4.986554 4.190375 5.839013 9.393167 47 H 9.694606 8.520563 8.736124 10.632020 13.276376 48 H 7.814657 7.252756 6.268960 7.895982 11.817495 41 42 43 44 45 41 H 0.000000 42 H 6.003098 0.000000 43 H 10.426824 7.554959 0.000000 44 H 5.440159 4.163736 9.271606 0.000000 45 H 11.588429 9.309819 2.292007 10.233441 0.000000 46 H 8.328496 7.865040 4.770748 7.345942 4.296633 47 H 13.103648 11.203199 4.726135 11.405612 2.462612 48 H 10.347715 10.059219 6.329974 8.924928 4.962041 46 47 48 46 H 0.000000 47 H 4.961888 0.000000 48 H 2.488695 4.303953 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864886 0.0631309 0.0603648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3939895364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3396419615 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= 0.000002 -0.000029 0.000012 Rot= 1.000000 0.000009 0.000001 0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3482 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2336 2228. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431296 A.U. after 7 cycles NFock= 7 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 0.000006249 -0.000002729 0.000017795 2 9 0.000003883 -0.000003591 -0.000001380 3 9 0.000003413 0.000000750 0.000000110 4 8 -0.000009940 -0.000001422 -0.000002278 5 7 0.000004734 -0.000004633 -0.000013197 6 7 0.000001164 0.000000107 -0.000014245 7 7 -0.000004249 -0.000012499 0.000007217 8 7 -0.000018207 0.000017443 0.000009362 9 7 0.000001240 0.000016739 -0.000025749 10 6 0.000010716 0.000012629 -0.000014627 11 6 -0.000007327 -0.000014408 0.000017082 12 6 0.000001475 -0.000004709 0.000010134 13 6 0.000002764 -0.000005130 0.000023980 14 6 0.000001336 0.000013724 0.000005312 15 6 0.000004881 0.000005561 -0.000020974 16 6 0.000007277 0.000007512 -0.000012430 17 6 -0.000005195 -0.000003518 -0.000004831 18 6 0.000008535 0.000001972 0.000000017 19 6 -0.000000094 -0.000001412 -0.000000001 20 6 0.000013079 0.000006727 -0.000002290 21 6 0.000000294 0.000011883 -0.000007936 22 6 -0.000011394 -0.000004235 -0.000004267 23 6 -0.000012679 -0.000002910 0.000008150 24 6 -0.000012735 0.000005596 -0.000003531 25 6 0.000006947 -0.000007450 0.000008616 26 6 -0.000007240 -0.000005654 0.000004707 27 6 -0.000001925 -0.000009021 0.000006344 28 6 0.000024520 0.000005560 -0.000004078 29 6 -0.000003505 0.000003838 -0.000006815 30 6 -0.000013430 0.000010896 -0.000018706 31 6 0.000008794 -0.000032402 0.000048095 32 1 -0.000004912 0.000004153 -0.000006034 33 1 -0.000000560 -0.000002739 0.000002583 34 1 0.000004231 0.000000144 0.000003723 35 1 0.000000219 -0.000000522 -0.000004215 36 1 -0.000000976 0.000001970 0.000000720 37 1 0.000000491 0.000000934 0.000001753 38 1 0.000001618 -0.000002782 0.000000261 39 1 -0.000002357 0.000000317 -0.000001930 40 1 -0.000000479 0.000000633 -0.000000066 41 1 -0.000000612 0.000001107 0.000000766 42 1 0.000003948 -0.000005107 -0.000004282 43 1 -0.000004303 -0.000003413 0.000000406 44 1 0.000000710 -0.000000754 0.000003468 45 1 0.000002738 0.000002590 -0.000007397 46 1 -0.000000418 0.000000034 0.000001267 47 1 -0.000002468 -0.000000364 -0.000003718 48 1 -0.000000253 -0.000001412 0.000003108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048095 RMS 0.000009264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053136 RMS 0.000005713 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -3.73D-08 DEPred=-7.11D-08 R= 5.25D-01 Trust test= 5.25D-01 RLast= 2.98D-03 DXMaxT set to 2.01D-01 ITU= 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00200 0.00365 0.00486 0.00688 0.00860 Eigenvalues --- 0.01002 0.01183 0.01314 0.01505 0.01654 Eigenvalues --- 0.01699 0.01721 0.01805 0.01845 0.01991 Eigenvalues --- 0.02058 0.02062 0.02123 0.02131 0.02166 Eigenvalues --- 0.02166 0.02169 0.02180 0.02189 0.02198 Eigenvalues --- 0.02202 0.02221 0.02225 0.02242 0.02249 Eigenvalues --- 0.02261 0.02395 0.02417 0.02502 0.02547 Eigenvalues --- 0.02563 0.02732 0.03984 0.04792 0.05105 Eigenvalues --- 0.05321 0.05626 0.05646 0.05699 0.05902 Eigenvalues --- 0.06262 0.06814 0.07931 0.09214 0.12705 Eigenvalues --- 0.14591 0.15930 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16004 Eigenvalues --- 0.16019 0.16040 0.16113 0.16306 0.16905 Eigenvalues --- 0.17331 0.19029 0.20417 0.21916 0.22310 Eigenvalues --- 0.22604 0.23215 0.23467 0.23676 0.24072 Eigenvalues --- 0.24144 0.24581 0.24845 0.24924 0.24980 Eigenvalues --- 0.25001 0.25043 0.25226 0.25853 0.27377 Eigenvalues --- 0.27583 0.28427 0.29339 0.29433 0.30120 Eigenvalues --- 0.31794 0.32647 0.33573 0.34084 0.34394 Eigenvalues --- 0.34450 0.34493 0.34517 0.34792 0.35313 Eigenvalues --- 0.35343 0.35373 0.35404 0.35439 0.35455 Eigenvalues --- 0.35551 0.35866 0.35887 0.35902 0.36194 Eigenvalues --- 0.36608 0.40466 0.41097 0.41532 0.42220 Eigenvalues --- 0.42846 0.43337 0.44642 0.45425 0.45764 Eigenvalues --- 0.46491 0.46764 0.47351 0.47585 0.47619 Eigenvalues --- 0.47725 0.48001 0.49108 0.49726 0.52272 Eigenvalues --- 0.52875 0.53176 0.55128 0.56147 0.60317 Eigenvalues --- 0.61771 0.65309 1.26194 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-9.62215141D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.70226 0.54532 0.01375 -0.16319 -0.04631 RFO-DIIS coefs: -0.02036 -0.01042 -0.00633 -0.01471 Iteration 1 RMS(Cart)= 0.00042160 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30841 0.00001 -0.00006 0.00006 0.00000 3.30841 R2 3.23884 -0.00001 0.00002 -0.00003 -0.00001 3.23883 R3 2.56083 -0.00000 -0.00002 0.00001 -0.00001 2.56082 R4 2.53440 -0.00000 0.00002 -0.00002 -0.00000 2.53440 R5 2.65945 -0.00000 0.00003 -0.00003 0.00000 2.65945 R6 1.84524 -0.00000 0.00001 -0.00000 0.00000 1.84524 R7 2.55206 -0.00002 0.00004 -0.00006 -0.00002 2.55204 R8 2.72853 0.00000 -0.00001 0.00003 0.00002 2.72855 R9 2.53587 0.00001 -0.00004 0.00004 0.00000 2.53587 R10 2.44936 0.00000 0.00000 0.00000 0.00001 2.44937 R11 2.59871 0.00000 -0.00002 0.00002 -0.00000 2.59871 R12 2.50165 0.00000 -0.00001 0.00001 0.00001 2.50165 R13 2.49901 0.00000 0.00002 -0.00002 0.00000 2.49901 R14 2.55695 0.00000 -0.00001 0.00000 -0.00001 2.55695 R15 2.19796 0.00002 -0.00001 0.00002 0.00000 2.19796 R16 2.94194 -0.00001 -0.00002 -0.00001 -0.00003 2.94191 R17 2.92834 0.00000 -0.00006 0.00007 0.00002 2.92835 R18 2.89454 -0.00001 -0.00003 0.00003 -0.00001 2.89453 R19 2.89065 -0.00001 0.00003 -0.00004 -0.00001 2.89063 R20 2.83888 -0.00001 0.00003 -0.00003 -0.00000 2.83888 R21 2.06983 -0.00000 0.00003 -0.00003 -0.00000 2.06983 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 -0.00000 0.00000 2.05781 R24 2.63593 -0.00002 0.00001 -0.00001 -0.00000 2.63593 R25 2.63761 0.00001 -0.00003 0.00003 0.00000 2.63761 R26 2.06145 0.00000 -0.00001 0.00001 0.00000 2.06146 R27 2.06594 -0.00000 0.00000 -0.00001 -0.00000 2.06594 R28 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61836 0.00000 -0.00000 -0.00001 -0.00001 2.61835 R30 2.62993 -0.00001 0.00002 -0.00002 -0.00000 2.62993 R31 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59495 0.00000 0.00000 0.00001 0.00001 2.59495 R33 2.77376 -0.00001 0.00001 -0.00000 0.00000 2.77377 R34 2.62467 -0.00000 -0.00000 0.00001 0.00001 2.62467 R35 2.04808 -0.00000 -0.00000 0.00001 0.00000 2.04808 R36 2.62285 0.00001 -0.00002 0.00002 0.00000 2.62286 R37 2.04953 0.00000 -0.00001 0.00001 0.00000 2.04954 R38 2.04243 -0.00000 0.00001 -0.00002 -0.00001 2.04243 R39 2.04294 -0.00000 -0.00000 -0.00000 -0.00000 2.04294 R40 2.65112 0.00001 -0.00001 0.00002 0.00001 2.65113 R41 2.65149 -0.00001 -0.00001 0.00002 0.00000 2.65150 R42 2.04293 -0.00000 0.00001 -0.00002 -0.00000 2.04292 R43 2.61879 0.00001 -0.00001 0.00001 0.00000 2.61880 R44 2.05150 -0.00001 0.00001 -0.00002 -0.00001 2.05149 R45 2.61995 0.00000 0.00001 -0.00001 -0.00000 2.61995 R46 2.05021 -0.00000 0.00001 -0.00001 -0.00000 2.05021 R47 2.65101 -0.00001 -0.00000 0.00001 0.00000 2.65102 R48 2.05094 -0.00000 0.00000 -0.00001 -0.00000 2.05094 R49 2.64942 0.00001 -0.00002 0.00002 0.00001 2.64942 R50 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R51 2.70096 -0.00001 0.00002 -0.00003 -0.00001 2.70095 A1 1.56050 -0.00001 0.00003 -0.00004 -0.00001 1.56049 A2 1.86150 0.00000 0.00002 -0.00004 -0.00002 1.86147 A3 2.09058 -0.00000 0.00001 0.00003 0.00004 2.09062 A4 1.91177 -0.00000 0.00001 -0.00002 -0.00001 1.91176 A5 2.26825 0.00001 -0.00003 0.00004 0.00001 2.26826 A6 1.95703 -0.00001 0.00003 -0.00004 -0.00001 1.95702 A7 1.78985 0.00000 0.00006 -0.00006 -0.00001 1.78984 A8 1.78957 -0.00002 0.00012 -0.00016 -0.00004 1.78953 A9 1.87885 0.00000 -0.00000 -0.00001 -0.00002 1.87884 A10 1.90022 0.00000 -0.00005 0.00009 0.00004 1.90025 A11 1.93689 -0.00000 0.00001 0.00002 0.00003 1.93691 A12 1.92267 -0.00001 0.00005 -0.00006 -0.00001 1.92266 A13 1.90732 -0.00001 0.00005 -0.00009 -0.00004 1.90729 A14 1.91759 0.00000 -0.00006 0.00006 0.00000 1.91759 A15 1.93944 -0.00000 0.00003 -0.00004 -0.00000 1.93943 A16 1.94452 0.00000 0.00003 -0.00004 -0.00000 1.94452 A17 1.85759 -0.00000 0.00002 -0.00003 -0.00001 1.85758 A18 1.92506 -0.00000 0.00001 -0.00002 -0.00001 1.92506 A19 1.91036 0.00000 -0.00004 0.00004 0.00000 1.91036 A20 1.88464 0.00000 -0.00006 0.00008 0.00002 1.88466 A21 1.91836 -0.00000 -0.00008 0.00011 0.00003 1.91839 A22 1.90273 0.00000 0.00003 -0.00001 0.00002 1.90274 A23 1.88347 0.00000 -0.00000 -0.00003 -0.00003 1.88343 A24 1.89622 -0.00000 0.00002 -0.00001 0.00001 1.89622 A25 1.95498 0.00000 -0.00001 0.00000 -0.00001 1.95497 A26 1.90753 -0.00000 0.00005 -0.00006 -0.00002 1.90751 A27 2.14422 -0.00000 -0.00005 0.00003 -0.00002 2.14419 A28 2.10458 0.00000 0.00003 -0.00001 0.00002 2.10460 A29 2.03437 -0.00000 0.00003 -0.00002 0.00000 2.03437 A30 1.91938 0.00001 -0.00003 0.00005 0.00002 1.91940 A31 1.92875 -0.00000 0.00002 -0.00003 -0.00001 1.92874 A32 1.92371 -0.00000 0.00002 -0.00004 -0.00002 1.92369 A33 1.89950 -0.00000 0.00000 0.00000 0.00000 1.89950 A34 1.89706 -0.00000 -0.00001 0.00001 0.00000 1.89706 A35 1.89485 0.00000 -0.00000 0.00001 0.00000 1.89485 A36 1.98366 0.00001 -0.00003 0.00004 0.00001 1.98367 A37 2.12180 -0.00002 0.00005 -0.00006 -0.00001 2.12180 A38 2.17761 0.00001 -0.00003 0.00002 -0.00001 2.17761 A39 2.08187 -0.00001 -0.00001 0.00000 -0.00001 2.08186 A40 2.04554 0.00000 0.00003 -0.00002 0.00001 2.04555 A41 2.15575 0.00000 -0.00002 0.00002 -0.00000 2.15575 A42 2.13191 -0.00000 -0.00001 0.00001 -0.00000 2.13191 A43 2.05485 0.00000 0.00001 0.00001 0.00001 2.05487 A44 2.09640 -0.00000 0.00000 -0.00001 -0.00001 2.09639 A45 2.00163 0.00000 -0.00000 0.00000 0.00000 2.00163 A46 2.07285 -0.00000 0.00000 -0.00000 -0.00000 2.07285 A47 2.20859 0.00000 0.00000 -0.00000 -0.00000 2.20859 A48 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 A49 2.11211 0.00000 -0.00000 0.00001 0.00001 2.11212 A50 2.12194 -0.00000 0.00000 -0.00001 -0.00001 2.12193 A51 2.06740 0.00000 -0.00001 0.00001 -0.00000 2.06740 A52 2.12322 -0.00000 -0.00001 0.00000 -0.00000 2.12321 A53 2.09257 -0.00000 0.00001 -0.00001 0.00000 2.09257 A54 1.92804 0.00001 -0.00008 0.00011 0.00003 1.92807 A55 2.14079 -0.00001 0.00007 -0.00009 -0.00002 2.14077 A56 2.21433 -0.00000 0.00001 -0.00002 -0.00001 2.21432 A57 1.92194 0.00001 -0.00003 0.00004 0.00001 1.92194 A58 2.11034 -0.00001 0.00002 -0.00004 -0.00002 2.11032 A59 2.25083 0.00000 0.00001 0.00000 0.00002 2.25085 A60 2.06924 0.00000 -0.00002 0.00001 -0.00000 2.06923 A61 2.08616 0.00000 0.00000 -0.00000 0.00000 2.08616 A62 2.12779 -0.00000 0.00001 -0.00001 0.00000 2.12779 A63 2.12603 0.00001 0.00000 -0.00000 0.00000 2.12603 A64 2.08081 -0.00000 0.00001 -0.00001 -0.00000 2.08081 A65 2.07635 -0.00000 -0.00001 0.00001 -0.00000 2.07635 A66 2.00530 0.00001 -0.00011 0.00014 0.00003 2.00532 A67 2.12211 -0.00001 0.00006 -0.00007 -0.00002 2.12209 A68 2.15575 -0.00001 0.00006 -0.00007 -0.00001 2.15575 A69 2.10795 0.00000 0.00000 -0.00000 0.00000 2.10795 A70 2.09856 0.00000 -0.00000 0.00002 0.00001 2.09857 A71 2.07659 -0.00000 0.00000 -0.00001 -0.00001 2.07658 A72 2.10716 0.00000 -0.00000 0.00000 0.00000 2.10717 A73 2.07174 -0.00000 0.00000 -0.00000 -0.00000 2.07173 A74 2.10428 0.00000 0.00000 -0.00000 -0.00000 2.10428 A75 2.09014 -0.00001 0.00002 -0.00003 -0.00001 2.09013 A76 2.10304 0.00000 -0.00000 0.00001 0.00000 2.10304 A77 2.08998 0.00000 -0.00002 0.00002 0.00001 2.08999 A78 2.09069 -0.00000 0.00002 -0.00002 -0.00000 2.09069 A79 2.10277 0.00000 -0.00001 0.00001 -0.00000 2.10277 A80 2.08972 0.00000 -0.00001 0.00002 0.00001 2.08973 A81 2.09404 0.00000 -0.00003 0.00004 0.00001 2.09405 A82 2.09330 -0.00001 0.00001 -0.00003 -0.00002 2.09328 A83 2.09584 0.00001 0.00002 -0.00001 0.00001 2.09585 A84 3.14012 0.00005 0.00038 0.00043 0.00081 3.14093 A85 3.14108 -0.00001 -0.00017 0.00005 -0.00012 3.14096 D1 0.00524 0.00000 0.00003 -0.00000 0.00002 0.00527 D2 -3.12110 0.00000 -0.00003 0.00004 0.00001 -3.12109 D3 -0.00479 -0.00000 0.00003 -0.00006 -0.00003 -0.00481 D4 3.12477 0.00000 0.00001 0.00001 0.00003 3.12480 D5 -2.84360 -0.00000 -0.00034 0.00006 -0.00028 -2.84388 D6 -0.75954 -0.00000 -0.00031 0.00003 -0.00028 -0.75982 D7 1.35314 0.00000 -0.00041 0.00017 -0.00024 1.35290 D8 3.00326 0.00001 0.00005 0.00014 0.00018 3.00344 D9 0.01495 0.00000 0.00007 -0.00008 -0.00001 0.01493 D10 -1.01669 0.00000 0.00034 -0.00023 0.00011 -1.01658 D11 1.05994 -0.00000 0.00033 -0.00019 0.00015 1.06009 D12 3.12993 -0.00000 0.00041 -0.00028 0.00012 3.13005 D13 1.93605 0.00000 0.00032 0.00004 0.00036 1.93641 D14 -2.27050 0.00000 0.00031 0.00008 0.00039 -2.27011 D15 -0.20052 -0.00000 0.00038 -0.00002 0.00037 -0.20015 D16 -0.02240 -0.00000 -0.00009 0.00012 0.00003 -0.02237 D17 3.12545 -0.00000 -0.00004 0.00005 0.00001 3.12546 D18 -2.99023 -0.00001 -0.00007 -0.00013 -0.00020 -2.99043 D19 0.15762 -0.00000 -0.00002 -0.00020 -0.00022 0.15740 D20 -0.00410 -0.00000 -0.00008 0.00007 -0.00001 -0.00411 D21 3.12168 -0.00000 -0.00002 0.00002 0.00000 3.12168 D22 0.00027 0.00000 0.00011 -0.00012 -0.00001 0.00026 D23 -3.12615 0.00000 0.00000 -0.00002 -0.00002 -3.12617 D24 -0.00315 -0.00000 -0.00003 0.00002 -0.00001 -0.00315 D25 3.13090 -0.00000 -0.00002 0.00004 0.00002 3.13092 D26 0.01889 0.00000 0.00006 -0.00009 -0.00003 0.01886 D27 -3.12929 0.00000 0.00001 -0.00002 -0.00001 -3.12930 D28 -0.00969 -0.00000 -0.00002 0.00004 0.00002 -0.00967 D29 3.13962 -0.00000 -0.00003 0.00002 -0.00000 3.13961 D30 -0.91746 0.00000 -0.00002 0.00008 0.00007 -0.91739 D31 1.23684 0.00000 0.00004 0.00001 0.00005 1.23690 D32 -2.99599 0.00000 0.00000 0.00007 0.00007 -2.99592 D33 -2.98715 -0.00000 0.00002 0.00002 0.00004 -2.98711 D34 -0.83285 -0.00000 0.00008 -0.00005 0.00002 -0.83283 D35 1.21750 -0.00000 0.00003 0.00001 0.00004 1.21754 D36 1.18769 0.00000 0.00002 0.00005 0.00007 1.18776 D37 -2.94119 -0.00000 0.00008 -0.00003 0.00005 -2.94114 D38 -0.89084 0.00000 0.00004 0.00003 0.00007 -0.89077 D39 1.24349 -0.00000 -0.00001 0.00003 0.00002 1.24350 D40 -0.83714 -0.00000 -0.00001 -0.00001 -0.00003 -0.83716 D41 -2.94606 -0.00000 -0.00008 0.00007 -0.00001 -2.94607 D42 -2.98315 0.00000 -0.00002 0.00003 0.00001 -2.98314 D43 1.21942 0.00000 -0.00002 -0.00001 -0.00003 1.21938 D44 -0.88951 0.00001 -0.00008 0.00007 -0.00001 -0.88952 D45 -0.88097 -0.00000 0.00005 -0.00009 -0.00004 -0.88102 D46 -2.96160 -0.00000 0.00004 -0.00013 -0.00009 -2.96168 D47 1.21266 -0.00000 -0.00002 -0.00004 -0.00006 1.21260 D48 -3.04550 -0.00000 0.00001 -0.00011 -0.00010 -3.04560 D49 0.08838 -0.00000 0.00000 -0.00005 -0.00005 0.08833 D50 1.16835 -0.00000 -0.00002 -0.00004 -0.00007 1.16828 D51 -1.98095 -0.00000 -0.00003 0.00002 -0.00002 -1.98097 D52 -0.94309 0.00000 -0.00008 0.00005 -0.00003 -0.94312 D53 2.19080 0.00000 -0.00009 0.00011 0.00002 2.19082 D54 1.11660 0.00000 0.00001 -0.00001 0.00000 1.11660 D55 -0.98087 0.00000 0.00001 -0.00002 -0.00001 -0.98088 D56 -3.07534 0.00000 -0.00001 0.00001 0.00001 -3.07534 D57 -1.04880 0.00000 -0.00006 0.00007 0.00001 -1.04878 D58 3.13692 0.00000 -0.00006 0.00006 0.00000 3.13692 D59 1.04245 0.00000 -0.00008 0.00010 0.00002 1.04247 D60 -3.11996 -0.00000 0.00003 -0.00004 -0.00001 -3.11997 D61 1.06575 -0.00000 0.00003 -0.00005 -0.00002 1.06574 D62 -1.02872 -0.00000 0.00001 -0.00001 -0.00000 -1.02872 D63 1.88631 -0.00000 -0.00025 -0.00001 -0.00026 1.88605 D64 -1.23828 -0.00000 -0.00032 0.00004 -0.00027 -1.23856 D65 -2.23441 -0.00000 -0.00018 -0.00009 -0.00027 -2.23469 D66 0.92418 -0.00000 -0.00025 -0.00004 -0.00029 0.92389 D67 -0.14760 0.00000 -0.00026 -0.00000 -0.00026 -0.14786 D68 3.01099 0.00000 -0.00032 0.00005 -0.00028 3.01072 D69 -0.00379 -0.00000 -0.00004 0.00002 -0.00002 -0.00381 D70 3.12937 0.00000 -0.00001 0.00003 0.00002 3.12939 D71 -3.13796 -0.00000 -0.00003 -0.00004 -0.00007 -3.13803 D72 -0.00481 -0.00000 0.00000 -0.00003 -0.00003 -0.00483 D73 -3.13183 -0.00000 -0.00003 0.00002 -0.00000 -3.13183 D74 0.01682 -0.00000 -0.00001 -0.00000 -0.00001 0.01681 D75 0.00253 0.00000 -0.00004 0.00008 0.00004 0.00257 D76 -3.13201 0.00000 -0.00002 0.00005 0.00004 -3.13198 D77 3.13652 0.00000 0.00005 -0.00001 0.00004 3.13655 D78 -0.00240 0.00000 0.00003 0.00000 0.00003 -0.00237 D79 0.00320 -0.00000 0.00002 -0.00002 -0.00000 0.00319 D80 -3.13572 -0.00000 0.00000 -0.00001 -0.00001 -3.13573 D81 0.00116 -0.00000 0.00004 -0.00007 -0.00003 0.00113 D82 -3.14125 -0.00000 0.00000 -0.00001 -0.00001 -3.14126 D83 3.13554 -0.00000 0.00002 -0.00005 -0.00002 3.13551 D84 -0.00688 0.00000 -0.00002 0.00002 0.00000 -0.00688 D85 0.00367 -0.00000 -0.00009 0.00011 0.00003 0.00370 D86 -3.12464 -0.00000 -0.00006 0.00003 -0.00003 -3.12467 D87 3.12871 0.00000 0.00003 0.00001 0.00004 3.12875 D88 0.00040 -0.00000 0.00005 -0.00007 -0.00002 0.00038 D89 -2.95717 -0.00000 -0.00013 -0.00015 -0.00029 -2.95745 D90 0.18732 -0.00000 -0.00007 -0.00026 -0.00033 0.18699 D91 0.20158 -0.00000 -0.00025 -0.00005 -0.00030 0.20128 D92 -2.93712 -0.00000 -0.00019 -0.00015 -0.00034 -2.93746 D93 -3.14128 -0.00000 0.00004 -0.00005 -0.00001 -3.14130 D94 0.00084 0.00000 -0.00002 0.00003 0.00002 0.00085 D95 -0.00238 -0.00000 0.00006 -0.00006 -0.00001 -0.00239 D96 3.13974 0.00000 0.00000 0.00002 0.00002 3.13976 D97 3.13920 0.00000 -0.00007 0.00010 0.00003 3.13923 D98 -0.00293 0.00000 -0.00002 0.00002 -0.00000 -0.00293 D99 -0.00158 0.00000 -0.00003 0.00003 0.00000 -0.00158 D100 3.13948 -0.00000 0.00003 -0.00005 -0.00002 3.13945 D101 -3.12968 -0.00000 0.00003 -0.00007 -0.00005 -3.12972 D102 0.02620 -0.00000 0.00002 -0.00008 -0.00006 0.02614 D103 0.00903 0.00000 -0.00003 0.00003 -0.00001 0.00903 D104 -3.11827 0.00000 -0.00004 0.00002 -0.00002 -3.11830 D105 3.13126 0.00000 -0.00003 0.00007 0.00004 3.13131 D106 -0.00707 0.00000 -0.00003 0.00007 0.00005 -0.00702 D107 -0.00752 -0.00000 0.00003 -0.00003 0.00000 -0.00752 D108 3.13733 -0.00000 0.00003 -0.00003 0.00001 3.13734 D109 -0.00436 -0.00000 0.00001 -0.00001 0.00000 -0.00436 D110 -3.13922 0.00000 -0.00000 0.00000 0.00000 -3.13922 D111 3.12312 -0.00000 0.00002 -0.00001 0.00002 3.12314 D112 -0.01173 0.00000 0.00001 0.00001 0.00002 -0.01172 D113 0.00137 0.00000 -0.00001 0.00001 0.00000 0.00137 D114 -3.13815 -0.00000 0.00000 -0.00001 -0.00001 -3.13816 D115 3.13964 0.00000 -0.00001 0.00001 0.00000 3.13964 D116 0.00012 -0.00000 -0.00000 -0.00001 -0.00001 0.00011 D117 -0.00193 0.00000 0.00001 -0.00000 0.00001 -0.00192 D118 -3.14057 0.00000 -0.00001 0.00002 0.00002 -3.14056 D119 3.13298 -0.00000 0.00003 -0.00002 0.00001 3.13298 D120 -0.00567 0.00000 0.00001 0.00001 0.00002 -0.00565 D121 0.00342 -0.00000 -0.00001 0.00000 -0.00001 0.00341 D122 -3.14113 -0.00000 0.00000 -0.00002 -0.00002 -3.14115 D123 -3.14024 0.00000 -0.00002 0.00002 0.00000 -3.14024 D124 -0.00160 -0.00000 -0.00001 -0.00000 -0.00001 -0.00161 Item Value Threshold Converged? Maximum Force 0.000053 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.002397 0.000006 NO RMS Displacement 0.000422 0.000004 NO Predicted change in Energy=-3.957208D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748980 -1.663820 2.623012 2 9 0 -3.555883 -0.968860 1.768389 3 9 0 -6.961736 -0.893017 -1.449345 4 8 0 -0.770812 0.251503 -1.224583 5 7 0 -2.109217 1.983887 0.749046 6 7 0 1.548975 -1.080112 0.259667 7 7 0 -1.833065 2.689763 -0.368666 8 7 0 -3.695247 3.487205 0.625231 9 7 0 8.590476 0.980011 -1.725947 10 6 0 -1.492832 -0.226075 -0.115006 11 6 0 -0.877892 -1.596552 0.293940 12 6 0 -1.355137 0.789278 1.047498 13 6 0 -2.971456 -0.419466 -0.464925 14 6 0 -0.803380 -2.546360 -0.902791 15 6 0 0.481929 -1.425815 0.909210 16 6 0 -3.932419 -0.776811 0.480868 17 6 0 -3.422245 -0.231780 -1.772487 18 6 0 2.645854 -0.977133 1.082688 19 6 0 -5.275378 -0.941689 0.182398 20 6 0 -4.759711 -0.387542 -2.124264 21 6 0 -3.227505 2.461502 1.316566 22 6 0 2.399203 -1.255753 2.404500 23 6 0 -5.667024 -0.739871 -1.134786 24 6 0 3.931091 -0.573879 0.499567 25 6 0 -2.812431 3.580038 -0.395964 26 6 0 5.130051 -0.656748 1.223310 27 6 0 3.963993 -0.088630 -0.816554 28 6 0 6.329688 -0.256946 0.656309 29 6 0 5.158867 0.312391 -1.394140 30 6 0 6.349631 0.231984 -0.658438 31 6 0 7.584934 0.644198 -1.247465 32 1 0 -1.542579 -2.019731 1.054734 33 1 0 -0.300465 1.052366 1.158443 34 1 0 -1.726069 0.385352 1.988273 35 1 0 -0.125917 -2.143261 -1.656824 36 1 0 -1.792232 -2.676817 -1.350392 37 1 0 -0.432840 -3.524801 -0.586074 38 1 0 -0.969745 1.204604 -1.298751 39 1 0 -2.689489 0.037545 -2.525174 40 1 0 -5.988818 -1.215084 0.951081 41 1 0 -5.101139 -0.239957 -3.143054 42 1 0 -3.649942 2.040184 2.217776 43 1 0 3.081248 -1.232343 3.242949 44 1 0 -2.881280 4.322292 -1.178925 45 1 0 5.131679 -1.049336 2.235440 46 1 0 3.034883 -0.030122 -1.373681 47 1 0 7.254868 -0.325091 1.219601 48 1 0 5.179129 0.690118 -2.411482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443557 0.000000 3 F 8.754049 4.686086 0.000000 4 O 4.558752 4.266589 6.299840 0.000000 5 N 4.998680 3.442473 6.054457 2.947489 0.000000 6 N 2.562442 5.324302 8.682622 3.059021 4.796868 7 N 5.879692 4.573907 6.348814 2.793937 1.350481 8 N 7.090510 4.602472 5.844670 4.737499 2.188786 9 N 9.348387 12.788374 15.667037 9.402968 11.028000 10 C 3.819630 2.890516 5.668702 1.407322 2.451622 11 C 2.841798 3.120838 6.367665 2.394303 3.813506 12 C 3.595447 2.907579 6.363827 2.406863 1.443885 13 C 4.992536 2.372989 4.137109 2.422831 2.827241 14 C 3.952213 4.147286 6.399813 2.816495 4.995689 15 C 1.750737 4.153423 7.826545 2.989285 4.285529 16 C 5.224085 1.355128 3.593882 3.736542 3.319253 17 C 6.226577 3.619247 3.615198 2.750246 3.604351 18 C 2.538162 6.239535 9.935998 4.301936 5.611564 19 C 6.539951 2.339395 2.347075 4.867691 4.347949 20 C 7.383169 4.115808 2.357952 4.138733 4.572166 21 C 5.876863 3.475537 5.731277 4.168557 1.341925 22 C 1.713914 5.995832 10.129703 5.048868 5.793242 23 C 7.492653 3.596913 1.341149 4.996376 4.860625 24 C 3.977791 7.603992 11.070402 5.075613 6.564277 25 C 7.021104 5.092113 6.191492 3.991736 2.086445 26 C 4.708200 8.708615 12.385888 6.452697 7.720420 27 C 4.964690 8.000329 10.973560 4.764510 6.605324 28 C 6.082065 9.973368 13.472206 7.362974 8.731841 29 C 6.284109 9.358956 12.180520 5.932416 7.759651 30 C 6.762343 10.268920 13.382214 7.142942 8.752273 31 C 8.187662 11.653975 14.629060 8.365000 9.987862 32 H 2.799537 2.380552 6.075126 3.308990 4.055056 33 H 3.259442 3.880095 7.413340 2.557620 2.075312 34 H 3.275343 2.287019 6.392468 3.354530 2.058592 35 H 4.394577 4.987581 6.952307 2.517462 5.172527 36 H 4.824091 3.969178 5.469507 3.103898 5.121551 37 H 3.893351 4.672230 7.092109 3.844787 5.910874 38 H 5.153842 4.562828 6.350327 0.976461 2.469646 39 H 6.420400 4.494238 4.502827 2.327797 3.852984 40 H 6.956626 2.578331 2.610046 5.840546 5.032449 41 H 8.336593 5.200133 2.599415 4.761700 5.389389 42 H 5.764926 3.043869 5.746253 4.831003 2.129359 43 H 2.451524 6.804062 11.090279 6.082681 6.595803 44 H 7.966620 6.094098 6.627420 4.585573 3.127505 45 H 4.442505 8.700480 12.643289 6.964434 7.990018 46 H 4.885476 7.361523 10.034077 3.819013 5.918105 47 H 6.788839 10.843798 14.476106 8.409402 9.656028 48 H 7.107276 9.824661 12.281394 6.083002 8.048774 6 7 8 9 10 6 N 0.000000 7 N 5.103425 0.000000 8 N 6.963898 2.256428 0.000000 9 N 7.600626 10.649680 12.757470 0.000000 10 C 3.181564 2.946559 4.380300 10.282163 0.000000 11 C 2.481445 4.441159 5.821669 10.018414 1.556790 12 C 3.542479 2.417805 3.596281 10.326838 1.549618 13 C 4.625557 3.312477 4.119999 11.714392 1.531721 14 C 3.005789 5.363070 6.863064 10.067642 2.545520 15 C 1.296150 4.891844 6.455014 8.858927 2.527464 16 C 5.494233 4.140788 4.273046 12.836641 2.570984 17 C 5.437126 3.609932 4.433332 12.073776 2.543601 18 C 1.375177 5.967685 7.768471 6.859838 4.373475 19 C 6.826194 5.033947 4.723136 14.127867 3.861114 20 C 6.779549 4.595343 4.868929 13.425958 3.838708 21 C 6.039439 2.199221 1.322420 12.292940 3.504505 22 C 2.313882 6.416358 7.924883 7.771170 4.749325 23 C 7.357371 5.200824 4.985353 14.373023 4.327565 24 C 2.447101 6.680620 8.641136 5.392342 5.469700 25 C 6.416284 1.323817 1.353079 11.770951 4.038164 26 C 3.732554 7.887871 9.768108 4.832353 6.770462 27 C 2.823757 6.444063 8.574922 4.834598 5.503454 28 C 4.867253 8.738662 10.701353 3.509468 7.860516 29 C 4.207786 7.455911 9.620428 3.511660 6.794942 30 C 5.060713 8.548752 10.636909 2.592394 7.874603 31 C 6.455811 9.677569 11.782706 1.163112 9.189433 32 H 3.327569 4.928466 5.928305 10.927462 2.141954 33 H 2.962379 2.713299 4.211567 9.347394 2.162828 34 H 3.982660 3.298017 3.918805 10.980900 2.202731 35 H 2.758348 5.285056 7.046278 9.259326 2.814474 36 H 4.037996 5.455789 6.746831 11.014266 2.760789 37 H 3.258738 6.374064 7.828077 10.149525 3.496724 38 H 3.740660 1.953478 4.042318 9.572396 1.929174 39 H 5.193175 3.523954 4.778782 11.347450 2.703774 40 H 7.570640 5.853191 5.241963 14.984684 4.725312 41 H 7.517205 5.192378 5.483452 13.818713 4.710535 42 H 6.371747 3.226867 2.152237 12.903671 3.902681 43 H 3.357233 7.251011 8.662994 7.741837 5.762868 44 H 7.133209 2.102481 2.148229 11.961240 4.873125 45 H 4.091503 8.322853 10.054233 5.636852 7.077182 46 H 2.445041 5.666105 7.852508 5.657656 4.703495 47 H 5.835131 9.705795 11.609991 3.487605 8.849477 48 H 4.842187 7.572486 9.787741 3.491602 7.115356 11 12 13 14 15 11 C 0.000000 12 C 2.547115 0.000000 13 C 2.518812 2.522097 0.000000 14 C 1.529658 3.903145 3.068543 0.000000 15 C 1.502272 2.881071 3.850565 2.488170 0.000000 16 C 3.168131 3.068564 1.394873 3.851844 4.482315 17 C 3.550557 3.642500 1.395763 3.601681 4.884648 18 C 3.663685 4.373713 5.853227 4.278062 2.216750 19 C 4.447378 4.371834 2.449449 4.873538 5.823162 20 C 4.730532 4.799594 2.439730 4.669587 6.144490 21 C 4.799401 2.524776 3.396947 5.990042 5.388605 22 C 3.912795 4.485385 6.146296 4.781253 2.437367 23 C 5.070596 5.068830 2.795973 5.193482 6.515985 24 C 4.920819 5.486586 6.971316 5.317190 3.576356 25 C 5.569155 3.463471 4.003258 6.467295 6.133094 26 C 6.151613 6.646771 8.278941 6.580011 4.721776 27 C 5.191424 5.704257 6.952233 5.364300 4.109878 28 C 7.339964 7.765574 9.369891 7.651985 5.968794 29 C 6.552567 6.972895 8.215912 6.630405 5.495501 30 C 7.515828 7.911020 9.345828 7.677531 6.295693 31 C 8.889112 9.231076 10.638662 8.981218 7.706419 32 H 1.095306 2.815265 2.629049 2.157698 2.114839 33 H 2.845620 1.092638 3.454824 4.177611 2.610678 34 H 2.741918 1.088946 2.866514 4.219543 3.052861 35 H 2.160981 4.174221 3.534004 1.090876 2.732899 36 H 2.169520 4.237304 2.696341 1.093249 3.441310 37 H 2.165788 4.704303 4.012773 1.093141 2.734670 38 H 3.223597 2.413692 2.709191 3.775472 3.728478 39 H 3.728212 3.887105 2.129083 3.586934 4.898399 40 H 5.167099 5.049532 3.426741 5.665501 6.474313 41 H 5.611514 5.714244 3.426390 5.367401 6.999838 42 H 4.960972 2.863642 3.702310 6.235161 5.549580 43 H 4.950161 5.346818 7.144531 5.831307 3.498604 44 H 6.419938 4.446151 4.796060 7.181385 6.979413 45 H 6.339071 6.846202 8.564432 6.878554 4.849825 46 H 4.532601 5.079941 6.087161 4.613616 3.698260 47 H 8.283432 8.683526 10.364566 8.624033 6.868817 48 H 7.016814 7.393985 8.452946 6.967163 6.129263 16 17 18 19 20 16 C 0.000000 17 C 2.373804 0.000000 18 C 6.608781 6.747547 0.000000 19 C 1.385571 2.785614 7.972307 0.000000 20 C 2.760916 1.391698 8.091634 2.427691 0.000000 21 C 3.417888 4.102918 6.809938 4.130596 4.722712 22 C 6.634696 7.237748 1.373190 7.995972 8.515489 23 C 2.370772 2.388274 8.606825 1.388918 1.387955 24 C 7.866150 7.703948 1.467815 9.219271 9.080157 25 C 4.583158 4.098370 7.262719 5.181373 4.745588 26 C 9.093624 9.071779 2.508717 10.461245 10.444430 27 C 8.031825 7.449215 2.476702 9.332287 8.826237 28 C 10.276764 10.049870 3.777712 11.634905 11.433434 29 C 9.346309 8.606669 3.756699 10.626931 9.970013 30 C 10.394048 9.846103 4.267488 11.714322 11.222742 31 C 11.732682 11.054455 5.696740 13.036379 12.418676 32 H 2.754180 3.837068 4.316336 3.982077 4.808327 33 H 4.122631 4.470446 3.578463 5.447814 5.721396 34 H 2.913910 4.171472 4.667993 4.197596 5.168491 35 H 4.574535 3.812206 4.067862 5.598523 4.977257 36 H 3.397637 2.968723 5.339046 4.182394 3.826956 37 H 4.575682 4.603054 4.330558 5.541948 5.561495 38 H 3.983778 2.881385 4.848070 5.033771 4.192880 39 H 3.353258 1.084438 6.520133 3.869970 2.151103 40 H 2.154521 3.869368 8.638953 1.083797 3.413690 41 H 3.845377 2.167304 8.855293 3.403148 1.084568 42 H 3.321460 4.597375 7.073165 3.959339 5.096935 43 H 7.551697 8.273521 2.218429 8.904193 9.539460 44 H 5.464490 4.624340 7.984235 5.940908 5.157974 45 H 9.236377 9.481639 2.741054 10.608176 10.829801 46 H 7.248461 6.472574 2.661188 8.503692 7.838802 47 H 11.220747 11.088825 4.656922 12.588211 12.471385 48 H 9.671498 8.674206 4.626710 10.894390 10.001219 21 22 23 24 25 21 C 0.000000 22 C 6.830918 0.000000 23 C 4.712661 8.823645 0.000000 24 C 7.818345 2.537795 9.737684 0.000000 25 C 2.087144 7.641244 5.230313 7.970702 0.000000 26 C 8.920814 3.035053 11.051895 1.402917 9.146334 27 C 7.922816 3.766422 9.658254 1.403113 7.717249 28 C 9.958205 4.416163 12.139290 2.424517 9.970359 29 C 9.071816 4.950201 10.880002 2.424672 8.672684 30 C 10.029603 5.215442 12.065298 2.799951 9.758162 31 C 11.259915 6.621062 13.324517 4.229232 10.837408 32 H 4.794682 4.235939 4.841807 5.688564 5.922369 33 H 3.252419 3.764078 6.104996 4.580923 3.887837 34 H 2.648754 4.459187 5.152742 5.927886 4.131680 35 H 6.297994 4.863976 5.739851 4.855131 6.446958 36 H 5.964478 5.804030 4.337311 6.371901 6.410926 37 H 6.875028 4.702402 5.954293 5.378703 7.495153 38 H 3.676569 5.578282 5.086482 5.514992 3.138981 39 H 4.574276 7.202021 3.376873 7.304449 4.134962 40 H 4.612561 8.513107 2.163382 9.950860 5.907382 41 H 5.540450 9.384153 2.145525 9.744812 5.232308 42 H 1.080806 6.891315 4.799687 8.201074 3.147096 43 H 7.560146 1.081078 9.794864 2.946516 8.434225 44 H 3.132073 8.475791 5.778219 8.555596 1.081068 45 H 9.112973 2.745471 11.316633 2.163498 9.563695 46 H 7.256936 4.022550 8.734071 2.146606 6.941200 47 H 10.846873 5.084053 13.141175 3.409962 10.918360 48 H 9.365236 5.891357 11.014257 3.410205 8.733784 26 27 28 29 30 26 C 0.000000 27 C 2.417333 0.000000 28 C 1.385807 2.791804 0.000000 29 C 2.791255 1.386415 2.428850 0.000000 30 C 2.412093 2.412274 1.402858 1.402014 0.000000 31 C 3.718016 3.719400 2.451950 2.453041 1.429282 32 H 6.812498 6.128067 8.077050 7.506341 8.384042 33 H 5.693486 4.836123 6.776825 6.071865 6.942468 34 H 6.976929 6.361487 8.190354 7.671270 8.499738 35 H 6.174958 4.653485 7.112216 5.833367 6.969311 36 H 7.656541 6.333863 8.709088 7.566707 8.673515 37 H 6.515010 5.585027 7.612764 6.829656 7.753747 38 H 6.858056 5.123156 7.696759 6.193950 7.411427 39 H 8.699333 6.870526 9.568392 7.934196 9.231913 40 H 11.136207 10.171130 12.359228 11.493656 12.526847 41 H 11.131761 9.360134 12.045715 10.422644 11.726729 42 H 9.238543 8.468235 10.358957 9.676069 10.560949 43 H 2.933914 4.308932 4.265498 5.310867 5.295980 44 H 9.733602 8.151399 10.448896 8.987190 10.109958 45 H 1.085603 3.406041 2.134657 3.876711 3.391123 46 H 3.395107 1.084923 3.876603 2.151521 3.401151 47 H 2.150548 3.877074 1.085311 3.410462 2.157966 48 H 3.876619 2.151000 3.410581 1.085391 2.157111 31 32 33 34 35 31 C 0.000000 32 H 9.783053 0.000000 33 H 8.254363 3.315325 0.000000 34 H 9.860618 2.586424 1.779290 0.000000 35 H 8.209429 3.061819 4.262420 4.716048 0.000000 36 H 9.948416 2.505737 4.735655 4.530777 1.776285 37 H 9.061053 2.487772 4.900135 4.856851 1.774644 38 H 8.573168 4.032786 2.551257 3.470983 3.471088 39 H 10.371323 4.285269 4.506255 4.628213 3.475895 40 H 13.875781 4.519651 6.127128 4.669924 6.483540 41 H 12.857349 5.783802 6.574149 6.173542 5.530305 42 H 11.839726 4.719804 3.649242 2.548023 6.703169 43 H 6.630869 5.175716 4.582690 5.225079 5.926505 44 H 11.093904 6.855844 4.776642 5.183160 7.044415 45 H 4.584446 6.847003 5.923281 7.010573 6.632399 46 H 4.601478 5.550576 4.325272 5.843117 3.812635 47 H 2.671120 8.960695 7.680116 9.041727 8.127457 48 H 2.673002 8.033635 6.549927 8.193442 6.061441 36 37 38 39 40 36 H 0.000000 37 H 1.775163 0.000000 38 H 3.967944 4.812841 0.000000 39 H 3.090784 4.641431 2.413226 0.000000 40 H 5.004476 6.210196 6.008971 4.953686 0.000000 41 H 4.483390 6.254706 4.749382 2.504962 4.301254 42 H 6.199435 7.012871 4.499734 5.237233 4.203763 43 H 6.850992 5.680282 6.555631 8.257438 9.355162 44 H 7.085404 8.241553 3.659003 4.495356 6.697481 45 H 7.965389 6.712134 7.402575 9.220381 11.195647 46 H 5.505141 4.985800 4.191325 5.839431 9.393393 47 H 9.694612 8.520532 8.736493 10.632266 13.276273 48 H 7.814220 7.252024 6.269889 7.896450 11.817770 41 42 43 44 45 41 H 0.000000 42 H 6.003624 0.000000 43 H 10.426760 7.554424 0.000000 44 H 5.440560 4.163704 9.271391 0.000000 45 H 11.588522 9.309259 2.291907 10.233269 0.000000 46 H 8.328839 7.865850 4.770824 7.347273 4.296638 47 H 13.103851 11.202935 4.726114 11.405814 2.462598 48 H 10.348147 10.060079 6.330053 8.926482 4.962040 46 47 48 46 H 0.000000 47 H 4.961894 0.000000 48 H 2.488688 4.303965 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864819 0.0631279 0.0603649 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3759211473 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3215751819 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= -0.000019 -0.000019 -0.000007 Rot= 1.000000 0.000005 -0.000003 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3157. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3342 1614. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3157. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1460 484. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431298 A.U. after 6 cycles NFock= 6 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 0.000005727 -0.000001639 0.000015252 2 9 0.000000781 -0.000002576 0.000002643 3 9 0.000002939 0.000001658 0.000000050 4 8 -0.000018439 0.000008567 0.000000741 5 7 0.000000915 -0.000004951 -0.000007518 6 7 -0.000003828 -0.000001159 -0.000007909 7 7 -0.000004528 -0.000009218 0.000001918 8 7 -0.000005792 0.000009010 0.000009769 9 7 0.000012408 0.000003125 0.000001910 10 6 0.000005638 0.000013232 -0.000012005 11 6 -0.000000529 -0.000014984 0.000017226 12 6 -0.000003354 -0.000001314 0.000005484 13 6 0.000003450 -0.000002362 0.000020093 14 6 0.000001195 0.000010832 0.000004910 15 6 0.000004702 0.000001303 -0.000023967 16 6 0.000007911 0.000007925 -0.000014182 17 6 -0.000004701 -0.000000245 -0.000002486 18 6 0.000012064 0.000005803 0.000003501 19 6 -0.000004075 -0.000000628 -0.000002925 20 6 0.000011950 0.000004962 -0.000002166 21 6 -0.000003770 0.000002877 0.000000874 22 6 -0.000009048 -0.000005469 -0.000004966 23 6 -0.000010527 -0.000004266 0.000009936 24 6 -0.000009121 0.000002245 -0.000002894 25 6 0.000009289 -0.000002876 -0.000005263 26 6 -0.000009085 -0.000004282 0.000002975 27 6 0.000000845 -0.000007971 0.000010883 28 6 0.000013026 0.000004783 -0.000008605 29 6 0.000001136 0.000004900 -0.000009754 30 6 0.000004493 -0.000003096 0.000014223 31 6 -0.000017244 -0.000004322 -0.000011331 32 1 -0.000001238 0.000003233 -0.000005320 33 1 -0.000000278 -0.000000237 0.000000238 34 1 0.000005034 -0.000001176 0.000002898 35 1 -0.000000794 -0.000000689 -0.000002312 36 1 -0.000001870 0.000001001 -0.000000798 37 1 0.000000574 -0.000000494 0.000000474 38 1 0.000007236 -0.000005125 0.000003481 39 1 -0.000001745 0.000000343 -0.000001918 40 1 0.000000369 0.000000561 -0.000000146 41 1 -0.000000697 0.000000995 0.000001489 42 1 0.000002655 -0.000006030 -0.000001510 43 1 -0.000002900 -0.000002972 -0.000000332 44 1 0.000000438 0.000000820 0.000002058 45 1 0.000001224 0.000001283 -0.000004635 46 1 -0.000001259 0.000000226 0.000000291 47 1 -0.000002278 -0.000000440 -0.000003440 48 1 0.000001099 -0.000001166 0.000003068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023967 RMS 0.000006694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022715 RMS 0.000003944 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= -2.47D-08 DEPred=-3.96D-08 R= 6.24D-01 Trust test= 6.24D-01 RLast= 1.56D-03 DXMaxT set to 2.01D-01 ITU= 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00223 0.00366 0.00489 0.00687 0.00856 Eigenvalues --- 0.01002 0.01171 0.01320 0.01507 0.01661 Eigenvalues --- 0.01711 0.01780 0.01802 0.01990 0.01996 Eigenvalues --- 0.02060 0.02071 0.02124 0.02131 0.02166 Eigenvalues --- 0.02168 0.02171 0.02179 0.02196 0.02199 Eigenvalues --- 0.02203 0.02221 0.02225 0.02241 0.02248 Eigenvalues --- 0.02261 0.02408 0.02438 0.02503 0.02546 Eigenvalues --- 0.02706 0.02808 0.03989 0.04883 0.05154 Eigenvalues --- 0.05498 0.05644 0.05698 0.05885 0.06224 Eigenvalues --- 0.06714 0.07906 0.08151 0.09212 0.12702 Eigenvalues --- 0.14641 0.15932 0.15994 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16008 0.16025 0.16085 0.16317 0.16910 Eigenvalues --- 0.17324 0.19056 0.20440 0.21947 0.22325 Eigenvalues --- 0.22620 0.23217 0.23550 0.23712 0.24060 Eigenvalues --- 0.24167 0.24677 0.24815 0.24917 0.24995 Eigenvalues --- 0.25002 0.25185 0.25768 0.25895 0.27378 Eigenvalues --- 0.27572 0.28466 0.29340 0.29389 0.30374 Eigenvalues --- 0.32187 0.33181 0.33555 0.34262 0.34450 Eigenvalues --- 0.34481 0.34493 0.34617 0.34783 0.35293 Eigenvalues --- 0.35340 0.35352 0.35390 0.35436 0.35463 Eigenvalues --- 0.35557 0.35884 0.35891 0.35974 0.36125 Eigenvalues --- 0.36708 0.40826 0.41382 0.41542 0.42266 Eigenvalues --- 0.42850 0.43370 0.44821 0.45328 0.46034 Eigenvalues --- 0.46496 0.46880 0.47353 0.47577 0.47707 Eigenvalues --- 0.47906 0.48457 0.49252 0.49748 0.52084 Eigenvalues --- 0.52799 0.53626 0.55257 0.56094 0.60351 Eigenvalues --- 0.62044 0.65301 1.25959 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.33784904D-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. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.00309 0.11162 -0.04053 -0.05003 -0.02282 RFO-DIIS coefs: -0.00134 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022239 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30841 0.00001 -0.00001 0.00004 0.00003 3.30844 R2 3.23883 -0.00001 0.00001 -0.00003 -0.00002 3.23881 R3 2.56082 0.00000 -0.00000 0.00001 0.00000 2.56082 R4 2.53440 -0.00000 -0.00000 -0.00001 -0.00001 2.53440 R5 2.65945 -0.00001 0.00000 -0.00001 -0.00001 2.65944 R6 1.84524 -0.00001 0.00000 -0.00001 -0.00001 1.84524 R7 2.55204 -0.00001 0.00000 -0.00002 -0.00002 2.55202 R8 2.72855 -0.00001 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 -0.00000 0.00001 0.00000 2.53588 R10 2.44937 0.00000 0.00000 0.00000 0.00000 2.44937 R11 2.59871 0.00001 -0.00000 0.00001 0.00001 2.59872 R12 2.50165 -0.00000 0.00000 -0.00000 -0.00000 2.50165 R13 2.49901 0.00000 0.00000 0.00001 0.00001 2.49902 R14 2.55695 0.00001 -0.00000 0.00001 0.00001 2.55696 R15 2.19796 0.00001 -0.00000 0.00001 0.00001 2.19797 R16 2.94191 0.00000 -0.00000 0.00001 0.00001 2.94191 R17 2.92835 -0.00001 -0.00000 -0.00001 -0.00002 2.92834 R18 2.89453 -0.00001 0.00001 -0.00003 -0.00002 2.89452 R19 2.89063 -0.00001 0.00001 -0.00003 -0.00002 2.89061 R20 2.83888 -0.00000 0.00001 -0.00001 -0.00001 2.83888 R21 2.06983 -0.00000 0.00000 -0.00001 -0.00001 2.06982 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R23 2.05781 0.00000 -0.00000 0.00000 0.00000 2.05781 R24 2.63593 -0.00001 0.00001 -0.00003 -0.00002 2.63591 R25 2.63761 0.00000 -0.00000 0.00001 0.00001 2.63762 R26 2.06146 0.00000 -0.00000 0.00000 0.00000 2.06146 R27 2.06594 0.00000 -0.00000 0.00000 0.00000 2.06594 R28 2.06574 0.00000 -0.00000 0.00000 0.00000 2.06574 R29 2.61835 0.00000 -0.00000 0.00001 0.00000 2.61835 R30 2.62993 -0.00001 0.00000 -0.00001 -0.00001 2.62992 R31 2.04929 0.00000 -0.00000 0.00000 0.00000 2.04929 R32 2.59495 0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77377 -0.00001 0.00001 -0.00001 -0.00001 2.77376 R34 2.62467 -0.00001 0.00001 -0.00001 -0.00000 2.62467 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62286 0.00001 -0.00000 0.00002 0.00001 2.62287 R37 2.04954 -0.00000 0.00000 -0.00000 0.00000 2.04954 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65113 0.00000 0.00000 0.00000 0.00001 2.65114 R41 2.65150 -0.00001 0.00001 -0.00002 -0.00001 2.65149 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61880 0.00001 -0.00001 0.00002 0.00001 2.61881 R44 2.05149 -0.00000 0.00000 -0.00001 -0.00001 2.05148 R45 2.61995 0.00000 -0.00000 0.00001 0.00000 2.61995 R46 2.05021 0.00000 -0.00000 0.00000 -0.00000 2.05021 R47 2.65102 -0.00001 0.00001 -0.00001 -0.00001 2.65101 R48 2.05094 -0.00000 0.00000 -0.00001 -0.00001 2.05093 R49 2.64942 0.00000 -0.00000 0.00000 0.00000 2.64943 R50 2.05109 -0.00000 0.00000 -0.00001 -0.00001 2.05108 R51 2.70095 -0.00000 -0.00000 -0.00001 -0.00001 2.70094 A1 1.56049 -0.00000 0.00001 -0.00002 -0.00001 1.56048 A2 1.86147 0.00000 -0.00001 0.00002 0.00001 1.86148 A3 2.09062 -0.00001 0.00002 -0.00002 -0.00001 2.09062 A4 1.91176 0.00000 0.00000 -0.00001 -0.00000 1.91175 A5 2.26826 0.00001 -0.00001 0.00003 0.00002 2.26828 A6 1.95702 -0.00001 0.00001 -0.00002 -0.00002 1.95700 A7 1.78984 0.00000 0.00000 -0.00000 0.00000 1.78984 A8 1.78953 -0.00001 0.00001 -0.00003 -0.00002 1.78951 A9 1.87884 0.00000 -0.00001 0.00004 0.00003 1.87887 A10 1.90025 -0.00000 -0.00002 0.00003 0.00002 1.90027 A11 1.93691 -0.00000 0.00001 -0.00002 -0.00001 1.93690 A12 1.92266 0.00000 0.00001 -0.00000 0.00001 1.92267 A13 1.90729 -0.00000 0.00001 -0.00004 -0.00003 1.90725 A14 1.91759 0.00000 -0.00000 -0.00001 -0.00001 1.91758 A15 1.93943 -0.00000 0.00001 -0.00003 -0.00002 1.93941 A16 1.94452 0.00000 0.00000 0.00001 0.00001 1.94453 A17 1.85758 -0.00000 0.00001 -0.00002 -0.00002 1.85756 A18 1.92506 -0.00000 -0.00000 -0.00001 -0.00001 1.92505 A19 1.91036 0.00000 -0.00001 0.00001 0.00000 1.91037 A20 1.88466 0.00000 -0.00001 0.00005 0.00004 1.88470 A21 1.91839 -0.00002 -0.00000 -0.00005 -0.00006 1.91834 A22 1.90274 0.00001 0.00001 -0.00001 0.00000 1.90275 A23 1.88343 0.00001 -0.00002 0.00005 0.00003 1.88347 A24 1.89622 0.00000 0.00001 -0.00002 -0.00001 1.89621 A25 1.95497 0.00001 -0.00001 0.00005 0.00004 1.95501 A26 1.90751 -0.00000 0.00001 -0.00002 -0.00001 1.90750 A27 2.14419 0.00001 -0.00001 0.00002 0.00001 2.14420 A28 2.10460 -0.00001 0.00000 -0.00001 -0.00000 2.10459 A29 2.03437 -0.00000 0.00000 -0.00001 -0.00001 2.03437 A30 1.91940 0.00000 0.00000 0.00002 0.00002 1.91942 A31 1.92874 -0.00000 0.00000 -0.00001 -0.00001 1.92873 A32 1.92369 -0.00000 -0.00000 -0.00002 -0.00002 1.92367 A33 1.89950 -0.00000 0.00000 -0.00000 -0.00000 1.89950 A34 1.89706 -0.00000 -0.00000 0.00000 0.00000 1.89706 A35 1.89485 0.00000 -0.00000 0.00000 0.00000 1.89486 A36 1.98367 0.00000 -0.00001 0.00002 0.00001 1.98368 A37 2.12180 -0.00001 0.00002 -0.00005 -0.00003 2.12176 A38 2.17761 0.00001 -0.00001 0.00003 0.00002 2.17763 A39 2.08186 -0.00000 0.00000 -0.00001 -0.00001 2.08185 A40 2.04555 -0.00000 0.00000 -0.00000 -0.00000 2.04555 A41 2.15575 0.00000 -0.00001 0.00001 0.00001 2.15576 A42 2.13191 0.00000 0.00000 0.00000 0.00000 2.13191 A43 2.05487 0.00000 0.00000 0.00001 0.00001 2.05488 A44 2.09639 -0.00000 -0.00000 -0.00001 -0.00001 2.09637 A45 2.00163 -0.00000 -0.00000 -0.00000 -0.00000 2.00163 A46 2.07285 -0.00000 0.00001 -0.00001 -0.00001 2.07284 A47 2.20859 0.00000 -0.00000 0.00001 0.00001 2.20860 A48 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 A49 2.11212 0.00000 0.00000 0.00000 0.00001 2.11212 A50 2.12193 -0.00000 -0.00000 -0.00000 -0.00001 2.12192 A51 2.06740 0.00000 -0.00000 0.00001 0.00000 2.06741 A52 2.12321 -0.00000 -0.00000 -0.00000 -0.00000 2.12321 A53 2.09257 -0.00000 0.00000 -0.00001 -0.00000 2.09257 A54 1.92807 0.00000 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0.00001 0.00001 3.13977 D97 3.13923 0.00000 -0.00001 0.00003 0.00002 3.13925 D98 -0.00293 0.00000 -0.00000 0.00002 0.00001 -0.00291 D99 -0.00158 -0.00000 -0.00000 -0.00000 -0.00000 -0.00158 D100 3.13945 -0.00000 -0.00000 -0.00001 -0.00001 3.13944 D101 -3.12972 -0.00000 -0.00000 -0.00005 -0.00005 -3.12977 D102 0.02614 -0.00000 -0.00001 -0.00006 -0.00007 0.02608 D103 0.00903 0.00000 -0.00001 0.00002 0.00000 0.00903 D104 -3.11830 -0.00000 -0.00002 0.00001 -0.00001 -3.11831 D105 3.13131 0.00000 0.00000 0.00005 0.00005 3.13136 D106 -0.00702 0.00000 0.00000 0.00005 0.00005 -0.00697 D107 -0.00752 -0.00000 0.00001 -0.00002 -0.00000 -0.00752 D108 3.13734 -0.00000 0.00001 -0.00002 -0.00000 3.13734 D109 -0.00436 -0.00000 0.00001 -0.00001 -0.00001 -0.00437 D110 -3.13922 0.00000 -0.00000 0.00000 0.00000 -3.13921 D111 3.12314 -0.00000 0.00001 -0.00001 0.00000 3.12314 D112 -0.01172 0.00000 0.00001 0.00001 0.00002 -0.01170 D113 0.00137 0.00000 -0.00000 0.00002 0.00001 0.00139 D114 -3.13816 -0.00000 0.00000 -0.00001 -0.00001 -3.13817 D115 3.13964 0.00000 -0.00001 0.00002 0.00001 3.13965 D116 0.00011 -0.00000 -0.00000 -0.00001 -0.00001 0.00010 D117 -0.00192 0.00000 0.00000 0.00001 0.00001 -0.00191 D118 -3.14056 0.00000 -0.00001 0.00004 0.00003 -3.14053 D119 3.13298 0.00000 0.00001 -0.00000 0.00000 3.13299 D120 -0.00565 0.00000 0.00000 0.00002 0.00002 -0.00563 D121 0.00341 -0.00000 -0.00000 -0.00001 -0.00002 0.00339 D122 -3.14115 -0.00000 0.00000 -0.00004 -0.00003 -3.14118 D123 -3.14024 0.00000 -0.00001 0.00001 0.00001 -3.14023 D124 -0.00161 -0.00000 -0.00000 -0.00001 -0.00001 -0.00161 Item Value Threshold Converged? Maximum Force 0.000023 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001364 0.000006 NO RMS Displacement 0.000222 0.000004 NO Predicted change in Energy=-1.126756D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748963 -1.663708 2.622968 2 9 0 -3.555842 -0.969024 1.768337 3 9 0 -6.961673 -0.893233 -1.449427 4 8 0 -0.770861 0.251722 -1.224533 5 7 0 -2.109395 1.983870 0.749121 6 7 0 1.549021 -1.080071 0.259600 7 7 0 -1.833356 2.689694 -0.368641 8 7 0 -3.695348 3.487305 0.625503 9 7 0 8.590718 0.979690 -1.725784 10 6 0 -1.492842 -0.225963 -0.114985 11 6 0 -0.877871 -1.596451 0.293890 12 6 0 -1.355230 0.789319 1.047581 13 6 0 -2.971444 -0.419414 -0.464917 14 6 0 -0.803359 -2.546164 -0.902900 15 6 0 0.481958 -1.425737 0.909139 16 6 0 -3.932390 -0.776878 0.480834 17 6 0 -3.422230 -0.231707 -1.772482 18 6 0 2.645877 -0.977069 1.082660 19 6 0 -5.275334 -0.941855 0.182341 20 6 0 -4.759676 -0.387538 -2.124281 21 6 0 -3.227608 2.461537 1.316749 22 6 0 2.399185 -1.255678 2.404468 23 6 0 -5.666984 -0.739995 -1.134836 24 6 0 3.931132 -0.573859 0.499557 25 6 0 -2.812647 3.580055 -0.395807 26 6 0 5.130053 -0.656479 1.223402 27 6 0 3.964109 -0.088967 -0.816689 28 6 0 6.329718 -0.256774 0.656374 29 6 0 5.159001 0.311955 -1.394309 30 6 0 6.349722 0.231791 -0.658504 31 6 0 7.585047 0.643866 -1.247571 32 1 0 -1.542565 -2.019673 1.054646 33 1 0 -0.300579 1.052485 1.158535 34 1 0 -1.726121 0.385336 1.988348 35 1 0 -0.125917 -2.143020 -1.656929 36 1 0 -1.792220 -2.676605 -1.350483 37 1 0 -0.432802 -3.524616 -0.586237 38 1 0 -0.969822 1.204819 -1.298629 39 1 0 -2.689491 0.037688 -2.525162 40 1 0 -5.988762 -1.215358 0.950996 41 1 0 -5.101100 -0.239935 -3.143070 42 1 0 -3.649960 2.040206 2.217990 43 1 0 3.081201 -1.232296 3.242940 44 1 0 -2.881528 4.322312 -1.178760 45 1 0 5.131639 -1.048779 2.235637 46 1 0 3.035032 -0.030654 -1.373890 47 1 0 7.254862 -0.324727 1.219742 48 1 0 5.179319 0.689396 -2.411752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443459 0.000000 3 F 8.753967 4.686089 0.000000 4 O 4.558728 4.266570 6.299814 0.000000 5 N 4.998633 3.442470 6.054415 2.947425 0.000000 6 N 2.562466 5.324307 8.682603 3.059114 4.797017 7 N 5.879643 4.573823 6.348630 2.793771 1.350472 8 N 7.090465 4.602652 5.844941 4.737537 2.188800 9 N 9.348386 12.788483 15.667198 9.403209 11.028415 10 C 3.819579 2.890504 5.668695 1.407315 2.451566 11 C 2.841781 3.120767 6.367599 2.394327 3.813474 12 C 3.595387 2.907569 6.363823 2.406865 1.443882 13 C 4.992467 2.372977 4.137112 2.422809 2.827152 14 C 3.952237 4.147173 6.399665 2.816500 4.995609 15 C 1.750752 4.153389 7.826496 2.989311 4.285573 16 C 5.224009 1.355129 3.593884 3.736518 3.319190 17 C 6.226512 3.619239 3.615196 2.750220 3.604275 18 C 2.538170 6.239515 9.935971 4.301996 5.611686 19 C 6.539869 2.339396 2.347077 4.867668 4.347905 20 C 7.383095 4.115801 2.357954 4.138701 4.572090 21 C 5.876816 3.475690 5.731444 4.168573 1.341927 22 C 1.713903 5.995764 10.129637 5.048871 5.793284 23 C 7.492577 3.596913 1.341145 4.996356 4.860574 24 C 3.977794 7.603996 11.070400 5.075708 6.564467 25 C 7.021048 5.092149 6.191513 3.991675 2.086439 26 C 4.708210 8.708583 12.385875 6.452751 7.720491 27 C 4.964697 8.000408 10.973601 4.764698 6.605744 28 C 6.082087 9.973368 13.472214 7.363056 8.731993 29 C 6.284123 9.359046 12.180570 5.932598 7.760101 30 C 6.762357 10.268969 13.382245 7.143072 8.752590 31 C 8.187675 11.654035 14.629097 8.365136 9.988222 32 H 2.799544 2.380442 6.075030 3.308991 4.054997 33 H 3.259418 3.880090 7.413330 2.557616 2.075310 34 H 3.275265 2.287046 6.392499 3.354546 2.058615 35 H 4.394619 4.987495 6.952165 2.517481 5.172474 36 H 4.824094 3.969034 5.469319 3.103891 5.121422 37 H 3.893398 4.672092 7.091927 3.844794 5.910801 38 H 5.153794 4.562826 6.350342 0.976457 2.469580 39 H 6.420355 4.494238 4.502817 2.327787 3.852929 40 H 6.956540 2.578338 2.610048 5.840526 5.032426 41 H 8.336519 5.200126 2.599415 4.761668 5.389319 42 H 5.764851 3.044095 5.746517 4.831030 2.129341 43 H 2.451492 6.803977 11.090202 6.082680 6.595842 44 H 7.966558 6.094122 6.627424 4.585489 3.127495 45 H 4.442523 8.700406 12.643262 6.964451 7.989947 46 H 4.885474 7.361641 10.034135 3.819276 5.918666 47 H 6.788861 10.843773 14.476102 8.409459 9.656107 48 H 7.107290 9.824793 12.281469 6.083230 8.049356 6 7 8 9 10 6 N 0.000000 7 N 5.103557 0.000000 8 N 6.964066 2.256439 0.000000 9 N 7.600649 10.650224 12.757903 0.000000 10 C 3.181626 2.946412 4.380378 10.282337 0.000000 11 C 2.481457 4.441051 5.821745 10.018471 1.556793 12 C 3.542626 2.417792 3.596308 10.327132 1.549610 13 C 4.625580 3.312260 4.120134 11.714557 1.531711 14 C 3.005748 5.362885 6.863116 10.067644 2.545492 15 C 1.296151 4.891848 6.455100 8.858943 2.527474 16 C 5.494246 4.140613 4.273217 12.836780 2.570974 17 C 5.437133 3.609692 4.433507 12.073962 2.543593 18 C 1.375184 5.967827 7.768575 6.859839 4.373501 19 C 6.826191 5.033780 4.723368 14.128010 3.861107 20 C 6.779539 4.595104 4.869140 13.426136 3.838696 21 C 6.039597 2.199212 1.322423 12.293320 3.504558 22 C 2.313887 6.416424 7.924893 7.771160 4.749298 23 C 7.357366 5.200628 4.985601 14.373190 4.327562 24 C 2.447098 6.680859 8.641303 5.392346 5.469752 25 C 6.416423 1.323817 1.353085 11.771468 4.038132 26 C 3.732577 7.887999 9.768117 4.832282 6.770477 27 C 2.823710 6.444556 8.575367 4.834666 5.503587 28 C 4.867270 8.738885 10.701449 3.509364 7.860559 29 C 4.207745 7.456454 9.620914 3.511755 6.795075 30 C 5.060695 8.549156 10.637221 2.592393 7.874691 31 C 6.455783 9.678029 11.783075 1.163116 9.189527 32 H 3.327589 4.928331 5.928359 10.927506 2.141939 33 H 2.962583 2.713324 4.211523 9.347714 2.162815 34 H 3.982781 3.298024 3.918854 10.981129 2.202752 35 H 2.758326 5.284900 7.046340 9.259362 2.814461 36 H 4.037967 5.455536 6.746866 11.014297 2.760748 37 H 3.258660 6.373896 7.828126 10.149446 3.496695 38 H 3.740771 1.953311 4.042341 9.572725 1.929171 39 H 5.193195 3.523732 4.778943 11.347665 2.703782 40 H 7.570634 5.853057 5.242208 14.984813 4.725306 41 H 7.517187 5.192142 5.483667 13.818902 4.710522 42 H 6.371878 3.226847 2.152248 12.903962 3.902749 43 H 3.357240 7.251096 8.662980 7.741826 5.762832 44 H 7.133330 2.102475 2.148233 11.961805 4.873076 45 H 4.091558 8.322836 10.054068 5.636733 7.077160 46 H 2.444954 5.666747 7.853128 5.657761 4.703683 47 H 5.835156 9.705946 11.609987 3.487425 8.849495 48 H 4.842128 7.573183 9.788407 3.491771 7.115529 11 12 13 14 15 11 C 0.000000 12 C 2.547119 0.000000 13 C 2.518779 2.522069 0.000000 14 C 1.529644 3.903124 3.068466 0.000000 15 C 1.502268 2.881128 3.850546 2.488148 0.000000 16 C 3.168081 3.068539 1.394863 3.851743 4.482291 17 C 3.550518 3.642491 1.395768 3.601578 4.884617 18 C 3.663686 4.373809 5.853227 4.278053 2.216745 19 C 4.447316 4.371821 2.449448 4.873409 5.823125 20 C 4.730479 4.799579 2.439730 4.669463 6.144447 21 C 4.799455 2.524790 3.397033 5.990066 5.388685 22 C 3.912769 4.485396 6.146248 4.781247 2.437353 23 C 5.070540 5.068824 2.795979 5.193350 6.515947 24 C 4.920824 5.486730 6.971343 5.317168 3.576347 25 C 5.569133 3.463473 4.003216 6.467220 6.133128 26 C 6.151641 6.646813 8.278941 6.580079 4.721790 27 C 5.191403 5.704581 6.952325 5.364140 4.109843 28 C 7.339991 7.765679 9.369918 7.652021 5.968807 29 C 6.552546 6.973228 8.216009 6.630239 5.495469 30 C 7.515825 7.911247 9.345891 7.677456 6.295677 31 C 8.889100 9.231328 10.638731 8.981115 7.706395 32 H 1.095301 2.815240 2.628991 2.157685 2.114858 33 H 2.845652 1.092637 3.454794 4.177627 2.610775 34 H 2.741933 1.088947 2.866524 4.219537 3.052915 35 H 2.160988 4.174230 3.533941 1.090877 2.732895 36 H 2.169500 4.237251 2.696239 1.093249 3.441286 37 H 2.165764 4.704282 4.012693 1.093141 2.734635 38 H 3.223613 2.413687 2.709188 3.775471 3.728502 39 H 3.728194 3.887119 2.129096 3.586854 4.898380 40 H 5.167033 5.049523 3.426740 5.665367 6.474274 41 H 5.611460 5.714233 3.426390 5.367274 6.999790 42 H 4.961039 2.863628 3.702446 6.235213 5.549649 43 H 4.950127 5.346816 7.144472 5.831298 3.498586 44 H 6.419898 4.446147 4.796001 7.181284 6.979429 45 H 6.339127 6.846133 8.564405 6.878719 4.849868 46 H 4.532551 5.080382 6.087292 4.613336 3.698198 47 H 8.283467 8.683571 10.364573 8.624112 6.868837 48 H 7.016776 7.394410 8.453080 6.966916 6.129217 16 17 18 19 20 16 C 0.000000 17 C 2.373796 0.000000 18 C 6.608772 6.747542 0.000000 19 C 1.385573 2.785612 7.972289 0.000000 20 C 2.760908 1.391693 8.091615 2.427689 0.000000 21 C 3.418012 4.103022 6.810039 4.130755 4.722833 22 C 6.634641 7.237700 1.373192 7.995910 8.515429 23 C 2.370773 2.388278 8.606809 1.388917 1.387961 24 C 7.866165 7.703971 1.467811 9.219277 9.080165 25 C 4.583142 4.098335 7.262832 5.181384 4.745559 26 C 9.093612 9.071785 2.508728 10.461229 10.444427 27 C 8.031904 7.449289 2.476689 9.332351 8.826288 28 C 10.276779 10.049898 3.777728 11.634916 11.433451 29 C 9.346396 8.606748 3.756695 10.627004 9.970071 30 C 10.394101 9.846157 4.267489 11.714366 11.222780 31 C 11.732743 11.054514 5.696736 13.036431 12.418720 32 H 2.754100 3.837006 4.316347 3.981981 4.808248 33 H 4.122609 4.470426 3.578610 5.447800 5.721372 34 H 2.913926 4.171495 4.668060 4.197620 5.168512 35 H 4.574453 3.812106 4.067878 5.598411 4.977134 36 H 3.397500 2.968592 5.339037 4.182222 3.826798 37 H 4.575568 4.602945 4.330529 5.541794 5.561356 38 H 3.983770 2.881396 4.848139 5.033777 4.192886 39 H 3.353256 1.084438 6.520143 3.869969 2.151090 40 H 2.154526 3.869366 8.638930 1.083797 3.413689 41 H 3.845370 2.167299 8.855270 3.403146 1.084568 42 H 3.321663 4.597534 7.073223 3.959595 5.097129 43 H 7.551628 8.273466 2.218435 8.904116 9.539393 44 H 5.464459 4.624279 7.984339 5.940905 5.157920 45 H 9.236335 9.481629 2.741078 10.608135 10.829785 46 H 7.248574 6.472676 2.661162 8.503783 7.838873 47 H 11.220741 11.088838 4.656939 12.588203 12.471390 48 H 9.671622 8.674315 4.626700 10.894497 10.001303 21 22 23 24 25 21 C 0.000000 22 C 6.830931 0.000000 23 C 4.712816 8.823587 0.000000 24 C 7.818504 2.537799 9.737694 0.000000 25 C 2.087133 7.641272 5.230319 7.970900 0.000000 26 C 8.920831 3.035061 11.051890 1.402921 9.146395 27 C 7.923220 3.766438 9.658313 1.403108 7.717725 28 C 9.958303 4.416190 12.139308 2.424530 9.970516 29 C 9.072252 4.950229 10.880069 2.424677 8.673215 30 C 10.029887 5.215468 12.065342 2.799956 9.758529 31 C 11.260248 6.621089 13.324568 4.229232 10.837839 32 H 4.794717 4.235930 4.841719 5.688573 5.922320 33 H 3.252377 3.764132 6.104985 4.581116 3.887811 34 H 2.648796 4.459174 5.152771 5.927990 4.131702 35 H 6.298031 4.863997 5.739729 4.855137 6.446901 36 H 5.964475 5.804013 4.337137 6.371888 6.410808 37 H 6.875051 4.702398 5.954136 5.378647 7.495083 38 H 3.676567 5.578278 5.086498 5.515118 3.138923 39 H 4.574374 7.201991 3.376872 7.304490 4.134934 40 H 4.612733 8.513041 2.163378 9.950860 5.907416 41 H 5.540569 9.384092 2.145528 9.744817 5.232283 42 H 1.080803 6.891283 4.799932 8.201178 3.147088 43 H 7.560138 1.081077 9.794795 2.946535 8.434254 44 H 3.132064 8.475814 5.778205 8.555793 1.081067 45 H 9.112830 2.745472 11.316611 2.163501 9.563591 46 H 7.257494 4.022558 8.734152 2.146595 6.941846 47 H 10.846882 5.084078 13.141179 3.409972 10.918427 48 H 9.365822 5.891387 11.014353 3.410206 8.734498 26 27 28 29 30 26 C 0.000000 27 C 2.417327 0.000000 28 C 1.385815 2.791806 0.000000 29 C 2.791257 1.386417 2.428854 0.000000 30 C 2.412092 2.412272 1.402854 1.402016 0.000000 31 C 3.718010 3.719394 2.451940 2.453037 1.429277 32 H 6.812532 6.128048 8.077083 7.506321 8.384042 33 H 5.693551 4.836526 6.776958 6.072266 6.942742 34 H 6.976936 6.361754 8.190421 7.671549 8.499920 35 H 6.175057 4.653327 7.112279 5.833201 6.969252 36 H 7.656609 6.333729 8.709130 7.566564 8.673455 37 H 6.515087 5.584767 7.612789 6.829388 7.753609 38 H 6.858100 5.123458 7.696855 6.194258 7.411630 39 H 8.699360 6.870612 9.568439 7.934286 9.231980 40 H 11.136184 10.171190 12.359233 11.493728 12.526888 41 H 11.131759 9.360173 12.045731 10.422688 11.726760 42 H 9.238503 8.468571 10.358993 9.676433 10.561166 43 H 2.933921 4.308981 4.265540 5.310936 5.296041 44 H 9.733662 8.151885 10.449057 8.987744 10.110341 45 H 1.085597 3.406033 2.134651 3.876706 3.391112 46 H 3.395098 1.084922 3.876603 2.151521 3.401150 47 H 2.150555 3.877072 1.085307 3.410463 2.157962 48 H 3.876616 2.151002 3.410580 1.085387 2.157110 31 32 33 34 35 31 C 0.000000 32 H 9.783043 0.000000 33 H 8.254660 3.315339 0.000000 34 H 9.860824 2.586419 1.779283 0.000000 35 H 8.209340 3.061821 4.262464 4.716067 0.000000 36 H 9.948329 2.505700 4.735639 4.530744 1.776285 37 H 9.060878 2.487755 4.900160 4.856839 1.774646 38 H 8.573392 4.032776 2.551225 3.470989 3.471107 39 H 10.371394 4.285231 4.506256 4.628252 3.475807 40 H 13.875831 4.519550 6.127121 4.669950 6.483424 41 H 12.857384 5.783723 6.574127 6.173565 5.530171 42 H 11.839986 4.719862 3.649163 2.548036 6.703228 43 H 6.630935 5.175693 4.582728 5.225043 5.926528 44 H 11.094363 6.855779 4.776612 5.183177 7.044329 45 H 4.584430 6.847070 5.923212 7.010471 6.632596 46 H 4.601474 5.550529 4.325814 5.843482 3.812322 47 H 2.671110 8.960737 7.680179 9.041737 8.127566 48 H 2.672997 8.033598 6.550425 8.193805 6.061177 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.967931 4.812842 0.000000 39 H 3.090688 4.641346 2.413263 0.000000 40 H 5.004299 6.210028 6.008979 4.953684 0.000000 41 H 4.483236 6.254561 4.749392 2.504943 4.301252 42 H 6.199476 7.012920 4.499736 5.237372 4.204042 43 H 6.850970 5.680276 6.555621 8.257405 9.355080 44 H 7.085260 8.241458 3.658928 4.495295 6.697504 45 H 7.965544 6.712358 7.402538 9.220396 11.195596 46 H 5.504904 4.985383 4.191768 5.839544 9.393481 47 H 9.694693 8.520624 8.736540 10.632300 13.276258 48 H 7.814001 7.251642 6.270298 7.896567 11.817876 41 42 43 44 45 41 H 0.000000 42 H 6.003816 0.000000 43 H 10.426693 7.554358 0.000000 44 H 5.440506 4.163701 9.271421 0.000000 45 H 11.588514 9.309061 2.291863 10.233160 0.000000 46 H 8.328892 7.866333 4.770869 7.347930 4.296629 47 H 13.103858 11.202882 4.726147 11.405884 2.462594 48 H 10.348212 10.060585 6.330130 8.927239 4.962031 46 47 48 46 H 0.000000 47 H 4.961891 0.000000 48 H 2.488694 4.303960 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864856 0.0631260 0.0603645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3739940203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3196481561 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= 0.000003 -0.000026 -0.000001 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= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2762. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1350 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2762. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2328 1714. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431299 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 0.000003477 -0.000001574 0.000006605 2 9 -0.000000832 -0.000000121 0.000004535 3 9 0.000000430 0.000001586 0.000000057 4 8 -0.000008358 -0.000000369 0.000001346 5 7 -0.000009820 -0.000004162 -0.000002580 6 7 -0.000007967 0.000000193 0.000001675 7 7 -0.000000611 0.000005931 0.000007096 8 7 -0.000000797 -0.000003674 0.000000963 9 7 0.000000795 -0.000004932 -0.000004837 10 6 0.000003640 0.000006351 -0.000007999 11 6 0.000003641 -0.000008412 0.000009033 12 6 -0.000001666 -0.000001473 -0.000001584 13 6 -0.000001280 -0.000002851 0.000009950 14 6 0.000000333 0.000003288 0.000001958 15 6 0.000000700 0.000001798 -0.000017526 16 6 0.000005585 0.000002457 -0.000010300 17 6 -0.000003291 0.000001873 -0.000001148 18 6 0.000010621 0.000002177 0.000004442 19 6 -0.000005943 0.000000424 -0.000003763 20 6 0.000005789 0.000001650 -0.000000900 21 6 0.000005100 0.000006237 0.000009264 22 6 -0.000003968 -0.000002304 -0.000003974 23 6 -0.000003816 -0.000001945 0.000008189 24 6 -0.000003049 -0.000002418 -0.000002368 25 6 0.000006018 0.000000636 -0.000007195 26 6 -0.000005075 0.000000499 -0.000002095 27 6 0.000001110 -0.000002854 0.000006095 28 6 0.000004090 0.000000917 -0.000006267 29 6 0.000000679 0.000000478 -0.000002746 30 6 -0.000001799 -0.000006135 -0.000000581 31 6 0.000001321 0.000009970 0.000005295 32 1 0.000000723 0.000001332 -0.000001832 33 1 0.000001257 0.000000782 0.000001088 34 1 0.000002253 -0.000000586 0.000000374 35 1 -0.000001070 -0.000000052 -0.000000744 36 1 -0.000001124 -0.000000280 -0.000001692 37 1 0.000000443 -0.000001318 -0.000001723 38 1 0.000003569 -0.000000486 0.000002624 39 1 -0.000000834 0.000001114 0.000000060 40 1 0.000000860 0.000000315 0.000000447 41 1 -0.000000703 0.000001077 0.000001439 42 1 0.000000956 -0.000003697 0.000001110 43 1 -0.000000264 -0.000001840 -0.000000651 44 1 -0.000000361 0.000000989 0.000001414 45 1 0.000000774 -0.000000014 -0.000000697 46 1 -0.000001475 0.000000510 -0.000000593 47 1 -0.000000713 -0.000000761 -0.000002091 48 1 0.000000651 -0.000000325 0.000000830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017526 RMS 0.000004064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010455 RMS 0.000002022 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= -9.92D-09 DEPred=-1.13D-08 R= 8.80D-01 Trust test= 8.80D-01 RLast= 9.05D-04 DXMaxT set to 2.01D-01 ITU= 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00223 0.00366 0.00477 0.00679 0.00838 Eigenvalues --- 0.01003 0.01115 0.01321 0.01505 0.01657 Eigenvalues --- 0.01718 0.01779 0.01906 0.01989 0.02029 Eigenvalues --- 0.02056 0.02098 0.02127 0.02131 0.02166 Eigenvalues --- 0.02168 0.02172 0.02184 0.02195 0.02198 Eigenvalues --- 0.02202 0.02221 0.02227 0.02244 0.02253 Eigenvalues --- 0.02262 0.02414 0.02474 0.02504 0.02543 Eigenvalues --- 0.02705 0.03865 0.04000 0.04898 0.05131 Eigenvalues --- 0.05570 0.05664 0.05697 0.05884 0.06262 Eigenvalues --- 0.06776 0.07916 0.08279 0.09207 0.12758 Eigenvalues --- 0.14679 0.15618 0.15950 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16002 0.16006 Eigenvalues --- 0.16009 0.16060 0.16101 0.16290 0.16916 Eigenvalues --- 0.17379 0.19164 0.20476 0.21970 0.22346 Eigenvalues --- 0.22599 0.22888 0.23489 0.23850 0.24136 Eigenvalues --- 0.24396 0.24647 0.24784 0.24993 0.25001 Eigenvalues --- 0.25107 0.25268 0.25405 0.25854 0.27384 Eigenvalues --- 0.27566 0.28701 0.29340 0.29476 0.31403 Eigenvalues --- 0.32148 0.32827 0.33849 0.34230 0.34445 Eigenvalues --- 0.34453 0.34519 0.34525 0.34815 0.35277 Eigenvalues --- 0.35336 0.35345 0.35403 0.35448 0.35463 Eigenvalues --- 0.35559 0.35879 0.35890 0.36021 0.36205 Eigenvalues --- 0.36721 0.41149 0.41466 0.41544 0.42318 Eigenvalues --- 0.42851 0.43441 0.44782 0.45214 0.45949 Eigenvalues --- 0.46498 0.46817 0.47354 0.47380 0.47646 Eigenvalues --- 0.47907 0.48051 0.48926 0.49626 0.52124 Eigenvalues --- 0.52812 0.53344 0.55222 0.56199 0.60926 Eigenvalues --- 0.62295 0.65747 1.25872 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-4.81319344D-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: 1.80250 -0.80250 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00026397 RMS(Int)= 0.00000003 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 3.30844 0.00001 0.00002 0.00002 0.00004 3.30848 R2 3.23881 -0.00000 -0.00002 -0.00000 -0.00002 3.23879 R3 2.56082 0.00000 0.00000 0.00001 0.00001 2.56083 R4 2.53440 -0.00000 -0.00001 -0.00000 -0.00001 2.53439 R5 2.65944 -0.00001 -0.00001 -0.00001 -0.00002 2.65942 R6 1.84524 -0.00000 -0.00001 -0.00000 -0.00001 1.84523 R7 2.55202 0.00000 -0.00001 0.00000 -0.00001 2.55201 R8 2.72854 0.00000 -0.00000 0.00000 0.00000 2.72854 R9 2.53588 -0.00000 0.00000 -0.00000 0.00000 2.53588 R10 2.44937 -0.00000 0.00000 -0.00001 -0.00000 2.44937 R11 2.59872 0.00001 0.00001 0.00001 0.00002 2.59874 R12 2.50165 -0.00000 -0.00000 -0.00001 -0.00001 2.50165 R13 2.49902 0.00000 0.00001 0.00000 0.00001 2.49902 R14 2.55696 0.00000 0.00001 0.00001 0.00001 2.55697 R15 2.19797 0.00000 0.00001 0.00000 0.00001 2.19798 R16 2.94191 0.00001 0.00000 0.00002 0.00003 2.94194 R17 2.92834 0.00000 -0.00001 0.00001 -0.00001 2.92833 R18 2.89452 0.00000 -0.00002 0.00001 -0.00000 2.89451 R19 2.89061 -0.00000 -0.00002 0.00000 -0.00002 2.89059 R20 2.83888 -0.00000 -0.00001 -0.00000 -0.00001 2.83887 R21 2.06982 -0.00000 -0.00001 -0.00000 -0.00001 2.06981 R22 2.06478 0.00000 -0.00000 0.00000 0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63591 -0.00000 -0.00001 -0.00000 -0.00002 2.63589 R25 2.63762 0.00000 0.00001 0.00000 0.00001 2.63763 R26 2.06146 -0.00000 0.00000 -0.00000 0.00000 2.06146 R27 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61835 0.00000 0.00000 0.00000 0.00001 2.61836 R30 2.62992 -0.00000 -0.00001 -0.00000 -0.00001 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59496 R33 2.77376 -0.00000 -0.00001 -0.00000 -0.00001 2.77375 R34 2.62467 -0.00001 -0.00000 -0.00001 -0.00001 2.62467 R35 2.04808 -0.00000 -0.00000 -0.00000 -0.00000 2.04808 R36 2.62287 0.00000 0.00001 0.00000 0.00001 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R38 2.04242 0.00000 -0.00000 0.00000 -0.00000 2.04242 R39 2.04294 -0.00000 -0.00000 0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00001 -0.00000 0.00000 2.65114 R41 2.65149 -0.00000 -0.00001 -0.00000 -0.00001 2.65148 R42 2.04292 0.00000 -0.00000 0.00000 -0.00000 2.04292 R43 2.61881 0.00000 0.00001 0.00000 0.00001 2.61882 R44 2.05148 0.00000 -0.00001 0.00000 -0.00001 2.05147 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 0.00000 -0.00000 0.00000 -0.00000 2.05020 R47 2.65101 -0.00000 -0.00001 -0.00000 -0.00001 2.65100 R48 2.05093 -0.00000 -0.00001 -0.00000 -0.00001 2.05093 R49 2.64943 -0.00000 0.00000 -0.00000 0.00000 2.64943 R50 2.05108 -0.00000 -0.00001 -0.00000 -0.00001 2.05108 R51 2.70094 0.00000 -0.00001 0.00000 -0.00000 2.70094 A1 1.56048 0.00000 -0.00001 0.00000 -0.00001 1.56047 A2 1.86148 0.00000 0.00000 -0.00000 0.00000 1.86148 A3 2.09062 -0.00000 -0.00000 0.00001 0.00000 2.09062 A4 1.91175 0.00000 -0.00000 0.00001 0.00000 1.91176 A5 2.26828 0.00000 0.00002 0.00001 0.00003 2.26831 A6 1.95700 0.00000 -0.00001 0.00001 -0.00000 1.95700 A7 1.78984 0.00000 0.00000 0.00001 0.00001 1.78985 A8 1.78951 0.00000 -0.00002 0.00002 -0.00000 1.78951 A9 1.87887 0.00000 0.00002 -0.00001 0.00002 1.87889 A10 1.90027 0.00000 0.00001 -0.00000 0.00001 1.90028 A11 1.93690 -0.00000 -0.00001 -0.00000 -0.00001 1.93689 A12 1.92267 -0.00000 0.00001 -0.00001 0.00000 1.92267 A13 1.90725 0.00000 -0.00002 0.00001 -0.00001 1.90724 A14 1.91758 0.00000 -0.00001 0.00001 -0.00000 1.91757 A15 1.93941 0.00000 -0.00002 0.00000 -0.00001 1.93940 A16 1.94453 -0.00000 0.00001 -0.00001 -0.00000 1.94453 A17 1.85756 0.00000 -0.00001 0.00000 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1.98368 -0.00000 0.00001 -0.00001 0.00000 1.98369 A37 2.12176 -0.00000 -0.00003 -0.00001 -0.00004 2.12173 A38 2.17763 0.00001 0.00002 0.00002 0.00003 2.17766 A39 2.08185 0.00000 -0.00001 0.00001 0.00000 2.08185 A40 2.04555 -0.00000 -0.00000 -0.00001 -0.00001 2.04553 A41 2.15576 0.00000 0.00001 0.00001 0.00001 2.15577 A42 2.13191 0.00000 0.00000 0.00000 0.00001 2.13192 A43 2.05488 0.00000 0.00001 -0.00000 0.00001 2.05489 A44 2.09637 -0.00000 -0.00001 -0.00000 -0.00001 2.09636 A45 2.00163 -0.00000 -0.00000 -0.00001 -0.00001 2.00162 A46 2.07284 -0.00000 -0.00001 -0.00000 -0.00001 2.07283 A47 2.20860 0.00000 0.00001 0.00001 0.00002 2.20862 A48 2.04913 0.00000 -0.00000 0.00000 0.00000 2.04914 A49 2.11212 -0.00000 0.00000 -0.00000 0.00000 2.11213 A50 2.12192 0.00000 -0.00000 -0.00000 -0.00001 2.12192 A51 2.06741 0.00000 0.00000 0.00000 0.00001 2.06741 A52 2.12321 -0.00000 -0.00000 0.00000 0.00000 2.12321 A53 2.09257 -0.00000 -0.00000 -0.00001 -0.00001 2.09256 A54 1.92808 -0.00000 0.00001 -0.00001 -0.00000 1.92808 A55 2.14074 -0.00000 -0.00003 -0.00000 -0.00003 2.14071 A56 2.21434 0.00000 0.00002 0.00002 0.00003 2.21437 A57 1.92196 0.00000 0.00002 0.00001 0.00002 1.92198 A58 2.11029 -0.00000 -0.00002 -0.00001 -0.00003 2.11026 A59 2.25086 -0.00000 0.00001 0.00000 0.00001 2.25087 A60 2.06924 0.00000 0.00001 0.00001 0.00001 2.06926 A61 2.08616 -0.00000 -0.00000 0.00000 0.00000 2.08616 A62 2.12778 -0.00000 -0.00001 -0.00001 -0.00001 2.12777 A63 2.12605 0.00000 0.00001 0.00000 0.00002 2.12606 A64 2.08080 -0.00000 -0.00001 0.00000 -0.00001 2.08079 A65 2.07634 -0.00000 -0.00001 -0.00001 -0.00001 2.07633 A66 2.00533 -0.00000 0.00001 -0.00002 -0.00001 2.00533 A67 2.12208 0.00000 -0.00001 0.00001 0.00000 2.12208 A68 2.15574 0.00000 -0.00000 0.00001 0.00001 2.15575 A69 2.10796 0.00000 0.00000 0.00000 0.00001 2.10796 A70 2.09858 0.00000 0.00001 0.00000 0.00001 2.09859 A71 2.07656 -0.00000 -0.00001 -0.00001 -0.00002 2.07655 A72 2.10718 0.00000 0.00001 0.00000 0.00001 2.10719 A73 2.07172 -0.00000 -0.00001 -0.00001 -0.00001 2.07171 A74 2.10428 -0.00000 -0.00000 0.00000 0.00000 2.10428 A75 2.09013 0.00000 -0.00001 0.00000 -0.00000 2.09012 A76 2.10305 -0.00000 0.00000 -0.00000 0.00000 2.10305 A77 2.08999 -0.00000 0.00000 -0.00000 0.00000 2.08999 A78 2.09068 0.00000 -0.00001 0.00000 -0.00001 2.09067 A79 2.10278 0.00000 0.00001 0.00000 0.00001 2.10279 A80 2.08973 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A81 2.09406 -0.00000 0.00001 -0.00000 0.00000 2.09406 A82 2.09327 -0.00000 -0.00000 -0.00000 -0.00001 2.09327 A83 2.09585 0.00000 -0.00000 0.00001 0.00001 2.09585 A84 3.14069 0.00000 -0.00019 0.00027 0.00008 3.14077 A85 3.14075 0.00001 -0.00017 0.00055 0.00038 3.14112 D1 0.00527 -0.00000 0.00000 -0.00001 -0.00001 0.00526 D2 -3.12107 0.00000 0.00002 0.00001 0.00003 -3.12104 D3 -0.00480 0.00000 0.00002 0.00000 0.00002 -0.00478 D4 3.12483 0.00000 0.00003 0.00002 0.00005 3.12488 D5 -2.84387 0.00000 0.00001 0.00005 0.00005 -2.84382 D6 -0.75978 0.00000 0.00004 0.00003 0.00007 -0.75971 D7 1.35293 0.00000 0.00003 0.00004 0.00007 1.35300 D8 3.00361 -0.00000 0.00013 0.00001 0.00014 3.00375 D9 0.01501 -0.00000 0.00006 -0.00013 -0.00007 0.01493 D10 -1.01645 -0.00000 0.00011 -0.00007 0.00004 -1.01641 D11 1.06018 -0.00000 0.00008 -0.00005 0.00002 1.06020 D12 3.13015 -0.00000 0.00008 -0.00007 0.00001 3.13015 D13 1.93665 0.00000 0.00020 0.00011 0.00030 1.93695 D14 -2.26991 0.00000 0.00016 0.00012 0.00029 -2.26962 D15 -0.19994 0.00000 0.00017 0.00010 0.00027 -0.19967 D16 -0.02246 0.00000 -0.00008 0.00016 0.00008 -0.02238 D17 3.12540 0.00000 -0.00005 0.00003 -0.00002 3.12538 D18 -2.99063 0.00000 -0.00016 0.00000 -0.00016 -2.99078 D19 0.15724 -0.00000 -0.00013 -0.00013 -0.00026 0.15697 D20 -0.00413 0.00000 -0.00002 0.00001 -0.00000 -0.00414 D21 3.12164 -0.00000 -0.00003 -0.00001 -0.00004 3.12160 D22 0.00030 -0.00000 0.00003 -0.00001 0.00002 0.00032 D23 -3.12618 -0.00000 -0.00000 -0.00002 -0.00003 -3.12620 D24 -0.00318 0.00000 -0.00003 0.00007 0.00004 -0.00314 D25 3.13088 0.00000 -0.00003 0.00005 0.00003 3.13091 D26 0.01893 -0.00000 0.00006 -0.00011 -0.00005 0.01887 D27 -3.12926 0.00000 0.00003 0.00003 0.00006 -3.12921 D28 -0.00969 0.00000 -0.00002 0.00002 0.00001 -0.00969 D29 3.13959 0.00000 -0.00002 0.00004 0.00002 3.13961 D30 -0.91739 0.00000 -0.00000 0.00006 0.00005 -0.91734 D31 1.23687 0.00000 -0.00002 0.00005 0.00003 1.23690 D32 -2.99590 0.00000 0.00001 0.00004 0.00006 -2.99585 D33 -2.98716 0.00000 -0.00004 0.00007 0.00003 -2.98713 D34 -0.83289 0.00000 -0.00005 0.00006 0.00001 -0.83288 D35 1.21752 0.00000 -0.00002 0.00006 0.00003 1.21755 D36 1.18775 -0.00000 -0.00001 0.00005 0.00004 1.18779 D37 -2.94117 -0.00000 -0.00003 0.00005 0.00002 -2.94115 D38 -0.89076 -0.00000 0.00000 0.00004 0.00004 -0.89072 D39 1.24348 -0.00000 -0.00002 -0.00001 -0.00003 1.24345 D40 -0.83715 -0.00000 0.00001 -0.00002 -0.00001 -0.83716 D41 -2.94606 0.00000 0.00001 -0.00000 0.00000 -2.94606 D42 -2.98311 -0.00000 0.00002 -0.00003 -0.00001 -2.98311 D43 1.21945 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0.00002 -0.00002 0.00000 3.13925 D98 -0.00291 -0.00000 0.00001 -0.00000 0.00001 -0.00290 D99 -0.00158 -0.00000 -0.00000 -0.00000 -0.00001 -0.00159 D100 3.13944 0.00000 -0.00001 0.00001 -0.00000 3.13944 D101 -3.12977 -0.00000 -0.00004 -0.00001 -0.00005 -3.12982 D102 0.02608 -0.00000 -0.00005 -0.00002 -0.00007 0.02600 D103 0.00903 -0.00000 0.00000 -0.00002 -0.00002 0.00901 D104 -3.11831 -0.00000 -0.00001 -0.00004 -0.00004 -3.11835 D105 3.13136 0.00000 0.00004 0.00000 0.00004 3.13140 D106 -0.00697 0.00000 0.00004 0.00000 0.00005 -0.00692 D107 -0.00752 0.00000 -0.00000 0.00002 0.00002 -0.00750 D108 3.13734 0.00000 -0.00000 0.00002 0.00002 3.13736 D109 -0.00437 0.00000 -0.00001 0.00002 0.00001 -0.00436 D110 -3.13921 -0.00000 0.00000 -0.00000 -0.00000 -3.13921 D111 3.12314 0.00000 0.00000 0.00003 0.00003 3.12317 D112 -0.01170 0.00000 0.00001 0.00001 0.00002 -0.01168 D113 0.00139 -0.00000 0.00001 -0.00001 -0.00000 0.00138 D114 -3.13817 -0.00000 -0.00001 -0.00000 -0.00001 -3.13818 D115 3.13965 -0.00000 0.00001 -0.00001 -0.00001 3.13964 D116 0.00010 -0.00000 -0.00001 -0.00000 -0.00001 0.00009 D117 -0.00191 -0.00000 0.00001 -0.00001 0.00001 -0.00190 D118 -3.14053 -0.00000 0.00002 -0.00003 -0.00000 -3.14053 D119 3.13299 0.00000 0.00000 0.00001 0.00002 3.13300 D120 -0.00563 -0.00000 0.00002 -0.00001 0.00001 -0.00562 D121 0.00339 0.00000 -0.00001 0.00000 -0.00001 0.00338 D122 -3.14118 0.00000 -0.00003 0.00003 -0.00000 -3.14118 D123 -3.14023 -0.00000 0.00000 -0.00001 -0.00000 -3.14023 D124 -0.00161 0.00000 -0.00001 0.00002 0.00001 -0.00161 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001588 0.000006 NO RMS Displacement 0.000264 0.000004 NO Predicted change in Energy=-5.970442D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748904 -1.663696 2.622882 2 9 0 -3.555880 -0.969121 1.768302 3 9 0 -6.961687 -0.893365 -1.449486 4 8 0 -0.770957 0.251834 -1.224558 5 7 0 -2.109464 1.983831 0.749197 6 7 0 1.549041 -1.080045 0.259525 7 7 0 -1.833483 2.689684 -0.368553 8 7 0 -3.695251 3.487467 0.625867 9 7 0 8.590821 0.979198 -1.725963 10 6 0 -1.492874 -0.225932 -0.115017 11 6 0 -0.877862 -1.596443 0.293773 12 6 0 -1.355268 0.789285 1.047601 13 6 0 -2.971476 -0.419413 -0.464923 14 6 0 -0.803316 -2.546050 -0.903088 15 6 0 0.481962 -1.425732 0.909021 16 6 0 -3.932418 -0.776934 0.480798 17 6 0 -3.422268 -0.231695 -1.772491 18 6 0 2.645867 -0.977013 1.082640 19 6 0 -5.275357 -0.941961 0.182296 20 6 0 -4.759700 -0.387566 -2.124301 21 6 0 -3.227514 2.461638 1.317031 22 6 0 2.399116 -1.255643 2.404432 23 6 0 -5.667013 -0.740089 -1.134873 24 6 0 3.931139 -0.573810 0.499579 25 6 0 -2.812680 3.580148 -0.395571 26 6 0 5.129989 -0.656026 1.223588 27 6 0 3.964218 -0.089364 -0.816825 28 6 0 6.329681 -0.256381 0.656555 29 6 0 5.159128 0.311497 -1.394455 30 6 0 6.349776 0.231722 -0.658488 31 6 0 7.585122 0.643732 -1.247551 32 1 0 -1.542558 -2.019728 1.054483 33 1 0 -0.300622 1.052480 1.158542 34 1 0 -1.726104 0.385251 1.988368 35 1 0 -0.125909 -2.142826 -1.657106 36 1 0 -1.792179 -2.676508 -1.350664 37 1 0 -0.432705 -3.524508 -0.586500 38 1 0 -0.969904 1.204937 -1.298561 39 1 0 -2.689544 0.037740 -2.525171 40 1 0 -5.988779 -1.215512 0.950939 41 1 0 -5.101122 -0.239955 -3.143089 42 1 0 -3.649781 2.040279 2.218297 43 1 0 3.081091 -1.232302 3.242936 44 1 0 -2.881582 4.322435 -1.178494 45 1 0 5.131515 -1.047938 2.235968 46 1 0 3.035193 -0.031346 -1.374143 47 1 0 7.254766 -0.324020 1.220052 48 1 0 5.179523 0.688583 -2.412024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443411 0.000000 3 F 8.753902 4.686088 0.000000 4 O 4.558731 4.266584 6.299779 0.000000 5 N 4.998542 3.442473 6.054464 2.947393 0.000000 6 N 2.562484 5.324371 8.682630 3.059215 4.797059 7 N 5.879568 4.573801 6.348632 2.793711 1.350465 8 N 7.090350 4.602799 5.845373 4.737604 2.188801 9 N 9.348422 12.788595 15.667273 9.403369 11.028681 10 C 3.819532 2.890539 5.668703 1.407304 2.451551 11 C 2.841767 3.120825 6.367589 2.394344 3.813479 12 C 3.595297 2.907593 6.363858 2.406861 1.443883 13 C 4.992395 2.372973 4.137122 2.422788 2.827143 14 C 3.952265 4.147244 6.399644 2.816477 4.995587 15 C 1.750773 4.153435 7.826486 2.989346 4.285575 16 C 5.223950 1.355133 3.593887 3.736501 3.319190 17 C 6.226444 3.619235 3.615194 2.750178 3.604291 18 C 2.538178 6.239540 9.935983 4.302082 5.611681 19 C 6.539808 2.339393 2.347079 4.867649 4.347932 20 C 7.383019 4.115793 2.357956 4.138652 4.572118 21 C 5.876693 3.475856 5.731815 4.168642 1.341928 22 C 1.713893 5.995726 10.129588 5.048902 5.793211 23 C 7.492514 3.596911 1.341139 4.996331 4.860619 24 C 3.977799 7.604037 11.070440 5.075829 6.564505 25 C 7.020957 5.092204 6.191713 3.991682 2.086440 26 C 4.708219 8.708562 12.385891 6.452813 7.720335 27 C 4.964710 8.000545 10.973699 4.764928 6.606071 28 C 6.082109 9.973379 13.472254 7.363147 8.731913 29 C 6.284143 9.359187 12.180677 5.932818 7.760437 30 C 6.762378 10.269048 13.382322 7.143225 8.752725 31 C 8.187695 11.654123 14.629186 8.365295 9.988386 32 H 2.799541 2.380499 6.074991 3.308986 4.055006 33 H 3.259357 3.880127 7.413360 2.557619 2.075304 34 H 3.275127 2.287102 6.392576 3.354549 2.058633 35 H 4.394674 4.987555 6.952130 2.517455 5.172435 36 H 4.824102 3.969100 5.469294 3.103866 5.121411 37 H 3.893450 4.672185 7.091915 3.844774 5.910787 38 H 5.153743 4.562834 6.350363 0.976454 2.469532 39 H 6.420300 4.494243 4.502806 2.327747 3.852953 40 H 6.956481 2.578331 2.610052 5.840510 5.032453 41 H 8.336442 5.200117 2.599411 4.761612 5.389353 42 H 5.764681 3.044306 5.746966 4.831088 2.129324 43 H 2.451462 6.803910 11.090135 6.082716 6.595765 44 H 7.966470 6.094165 6.627613 4.585483 3.127495 45 H 4.442538 8.700331 12.643259 6.964469 7.989612 46 H 4.885478 7.361836 10.034260 3.819600 5.919207 47 H 6.788881 10.843744 14.476122 8.409515 9.655915 48 H 7.107311 9.824987 12.281613 6.083505 8.049864 6 7 8 9 10 6 N 0.000000 7 N 5.103607 0.000000 8 N 6.964120 2.256438 0.000000 9 N 7.600612 10.650560 12.758138 0.000000 10 C 3.181672 2.946372 4.380492 10.282431 0.000000 11 C 2.481471 4.441033 5.821865 10.018444 1.556808 12 C 3.542664 2.417788 3.596327 10.327314 1.549607 13 C 4.625617 3.312220 4.120363 11.714651 1.531710 14 C 3.005732 5.362824 6.863259 10.067488 2.545485 15 C 1.296149 4.891842 6.455138 8.858917 2.527479 16 C 5.494291 4.140575 4.273454 12.836873 2.570987 17 C 5.437159 3.609672 4.433825 12.074052 2.543583 18 C 1.375195 5.967847 7.768526 6.859846 4.373520 19 C 6.826232 5.033764 4.723698 14.128100 3.861123 20 C 6.779555 4.595091 4.869534 13.426210 3.838685 21 C 6.039645 2.199209 1.322426 12.293514 3.504678 22 C 2.313890 6.416381 7.924752 7.771221 4.749264 23 C 7.357402 5.200629 4.986009 14.373280 4.327575 24 C 2.447099 6.680936 8.641282 5.392356 5.469796 25 C 6.416475 1.323814 1.353092 11.771776 4.038173 26 C 3.732613 7.887879 9.767839 4.832304 6.770462 27 C 2.823660 6.444950 8.575695 4.834648 5.503729 28 C 4.867296 8.738844 10.701243 3.509388 7.860574 29 C 4.207703 7.456866 9.621253 3.511729 6.795213 30 C 5.060685 8.549348 10.637293 2.592394 7.874767 31 C 6.455769 9.678257 11.783180 1.163120 9.189611 32 H 3.327604 4.928309 5.928490 10.927479 2.141939 33 H 2.962625 2.713322 4.211462 9.347914 2.162812 34 H 3.982783 3.298032 3.918889 10.981255 2.202764 35 H 2.758340 5.284820 7.046443 9.259220 2.814447 36 H 4.037965 5.455480 6.747070 11.014161 2.760748 37 H 3.258600 6.373842 7.828271 10.149175 3.496692 38 H 3.740836 1.953243 4.042387 9.572935 1.929160 39 H 5.193224 3.523727 4.779237 11.347762 2.703772 40 H 7.570676 5.853042 5.242514 14.984902 4.725325 41 H 7.517194 5.192139 5.484085 13.818968 4.710507 42 H 6.371888 3.226834 2.152267 12.904085 3.902860 43 H 3.357246 7.251059 8.662799 7.741951 5.762793 44 H 7.133380 2.102473 2.148243 11.962148 4.873103 45 H 4.091635 8.322532 10.053563 5.636752 7.077101 46 H 2.444849 5.667382 7.853723 5.657736 4.703898 47 H 5.835193 9.705789 11.609624 3.487467 8.849476 48 H 4.842067 7.573798 9.788981 3.491718 7.115719 11 12 13 14 15 11 C 0.000000 12 C 2.547130 0.000000 13 C 2.518777 2.522065 0.000000 14 C 1.529636 3.903114 3.068467 0.000000 15 C 1.502263 2.881131 3.850537 2.488130 0.000000 16 C 3.168105 3.068552 1.394855 3.851778 4.482306 17 C 3.550491 3.642500 1.395774 3.601529 4.884592 18 C 3.663697 4.373799 5.853239 4.278067 2.216749 19 C 4.447329 4.371849 2.449452 4.873429 5.823134 20 C 4.730447 4.799594 2.439732 4.669410 6.144416 21 C 4.799577 2.524809 3.397259 5.990208 5.388722 22 C 3.912750 4.485323 6.146197 4.781256 2.437348 23 C 5.070537 5.068859 2.795995 5.193339 6.515942 24 C 4.920836 5.486753 6.971384 5.317168 3.576344 25 C 5.569184 3.463483 4.003313 6.467257 6.133144 26 C 6.151684 6.646687 8.278937 6.580202 4.721817 27 C 5.191382 5.704825 6.952454 5.363965 4.109808 28 C 7.340031 7.765615 9.369942 7.652106 5.968831 29 C 6.552526 6.973469 8.216142 6.630065 5.495439 30 C 7.515832 7.911341 9.345971 7.677406 6.295671 31 C 8.889103 9.231439 10.638822 8.981049 7.706384 32 H 1.095295 2.815258 2.628956 2.157679 2.114869 33 H 2.845668 1.092638 3.454790 4.177611 2.610791 34 H 2.741948 1.088946 2.866544 4.219547 3.052901 35 H 2.160994 4.174211 3.533935 1.090877 2.732899 36 H 2.169490 4.237250 2.696248 1.093249 3.441269 37 H 2.165751 4.704277 4.012699 1.093143 2.734604 38 H 3.223620 2.413659 2.709199 3.775454 3.728505 39 H 3.728162 3.887134 2.129107 3.586778 4.898354 40 H 5.167054 5.049553 3.426742 5.665402 6.474291 41 H 5.611417 5.714249 3.426393 5.367198 6.999749 42 H 4.961157 2.863617 3.702682 6.235368 5.549661 43 H 4.950098 5.346736 7.144409 5.831301 3.498578 44 H 6.419936 4.446154 4.796081 7.181303 6.979439 45 H 6.339211 6.845872 8.564364 6.878970 4.849934 46 H 4.532491 5.080790 6.087475 4.613001 3.698126 47 H 8.283519 8.683425 10.364568 8.624258 6.868870 48 H 7.016736 7.394771 8.453262 6.966642 6.129171 16 17 18 19 20 16 C 0.000000 17 C 2.373784 0.000000 18 C 6.608788 6.747558 0.000000 19 C 1.385577 2.785607 7.972305 0.000000 20 C 2.760895 1.391686 8.091622 2.427683 0.000000 21 C 3.418263 4.103305 6.809983 4.131073 4.723168 22 C 6.634595 7.237656 1.373192 7.995863 8.515376 23 C 2.370774 2.388284 8.606827 1.388914 1.387969 24 C 7.866203 7.704021 1.467807 9.219316 9.080205 25 C 4.583230 4.098493 7.262820 5.181523 4.745750 26 C 9.093601 9.071805 2.508737 10.461228 10.444443 27 C 8.032025 7.449411 2.476678 9.332465 8.826390 28 C 10.276797 10.049945 3.777743 11.634941 11.433492 29 C 9.346522 8.606877 3.756692 10.627125 9.970181 30 C 10.394175 9.846248 4.267494 11.714442 11.222859 31 C 11.732826 11.054617 5.696739 13.036518 12.418812 32 H 2.754103 3.836946 4.316359 3.981970 4.808183 33 H 4.122625 4.470429 3.578603 5.447829 5.721378 34 H 2.913978 4.171529 4.668001 4.197689 5.168559 35 H 4.574473 3.812049 4.067932 5.598418 4.977070 36 H 3.397537 2.968542 5.339055 4.182242 3.826742 37 H 4.575618 4.602899 4.330515 5.541830 5.561306 38 H 3.983770 2.881425 4.848177 5.033789 4.192907 39 H 3.353249 1.084439 6.520171 3.869964 2.151076 40 H 2.154531 3.869360 8.638943 1.083796 3.413683 41 H 3.845357 2.167293 8.855274 3.403139 1.084568 42 H 3.321968 4.597827 7.073115 3.959994 5.097500 43 H 7.551561 8.273415 2.218439 8.904047 9.539330 44 H 5.464528 4.624421 7.984332 5.941024 5.158099 45 H 9.236285 9.481625 2.741103 10.608100 10.829782 46 H 7.248746 6.472838 2.661135 8.503939 7.839005 47 H 11.220727 11.088863 4.656955 12.588200 12.471412 48 H 9.671795 8.674487 4.626694 10.894663 10.001451 21 22 23 24 25 21 C 0.000000 22 C 6.830782 0.000000 23 C 4.713177 8.823544 0.000000 24 C 7.818471 2.537805 9.737742 0.000000 25 C 2.087141 7.641185 5.230510 7.970932 0.000000 26 C 8.920562 3.035062 11.051908 1.402922 9.146193 27 C 7.923506 3.766463 9.658427 1.403104 7.718103 28 C 9.958104 4.416213 12.139352 2.424542 9.970391 29 C 9.072542 4.950266 10.880191 2.424683 8.673613 30 C 10.029939 5.215500 12.065429 2.799965 9.758672 31 C 11.260327 6.621122 13.324666 4.229238 10.838020 32 H 4.794856 4.235916 4.841683 5.688581 5.922371 33 H 3.252313 3.764075 6.105015 4.581141 3.887777 34 H 2.648831 4.459045 5.152843 5.927958 4.131728 35 H 6.298137 4.864045 5.739706 4.855177 6.446909 36 H 5.964673 5.804012 4.337121 6.371900 6.410879 37 H 6.875196 4.702407 5.954132 5.378598 7.495123 38 H 3.676605 5.578253 5.086527 5.515203 3.138924 39 H 4.574626 7.201964 3.376873 7.304557 4.135095 40 H 4.613029 8.512992 2.163371 9.950894 5.907542 41 H 5.540910 9.384039 2.145530 9.744857 5.232496 42 H 1.080803 6.891074 4.800356 8.201086 3.147101 43 H 7.559947 1.081075 9.794734 2.946558 8.434153 44 H 3.132073 8.475735 5.778380 8.555835 1.081067 45 H 9.112351 2.745455 11.316605 2.163503 9.563180 46 H 7.258022 4.022577 8.734298 2.146583 6.942486 47 H 10.846543 5.084094 13.141201 3.409981 10.918161 48 H 9.366314 5.891428 11.014516 3.410210 8.735132 26 27 28 29 30 26 C 0.000000 27 C 2.417316 0.000000 28 C 1.385822 2.791803 0.000000 29 C 2.791254 1.386419 2.428852 0.000000 30 C 2.412091 2.412272 1.402849 1.402017 0.000000 31 C 3.718007 3.719395 2.451929 2.453040 1.429275 32 H 6.812574 6.128023 8.077121 7.506298 8.384046 33 H 5.693396 4.836811 6.776875 6.072538 6.942840 34 H 6.976758 6.361927 8.190304 7.671724 8.499955 35 H 6.175228 4.653162 7.112408 5.833036 6.969233 36 H 7.656732 6.333593 8.709223 7.566424 8.673427 37 H 6.515226 5.584459 7.612864 6.829079 7.753482 38 H 6.858069 5.123752 7.696874 6.194551 7.411784 39 H 8.699402 6.870745 9.568506 7.934426 9.232087 40 H 11.136174 10.171300 12.359250 11.493845 12.526958 41 H 11.131784 9.360265 12.045781 10.422790 11.726840 42 H 9.238175 8.468785 10.358733 9.676649 10.561151 43 H 2.933912 4.309046 4.265574 5.311021 5.296109 44 H 9.733465 8.152285 10.448939 8.988174 10.110504 45 H 1.085592 3.406023 2.134645 3.876699 3.391101 46 H 3.395085 1.084922 3.876600 2.151523 3.401150 47 H 2.150562 3.877066 1.085304 3.410458 2.157954 48 H 3.876610 2.151007 3.410572 1.085383 2.157105 31 32 33 34 35 31 C 0.000000 32 H 9.783042 0.000000 33 H 8.254775 3.315373 0.000000 34 H 9.860877 2.586456 1.779270 0.000000 35 H 8.209302 3.061823 4.262438 4.716066 0.000000 36 H 9.948286 2.505674 4.735632 4.530769 1.776283 37 H 9.060726 2.487762 4.900146 4.856855 1.774646 38 H 8.573565 4.032767 2.551184 3.470969 3.471080 39 H 10.371513 4.285169 4.506261 4.628284 3.475719 40 H 13.875912 4.519554 6.127154 4.670022 6.483445 41 H 12.857478 5.783648 6.574133 6.173612 5.530082 42 H 11.839995 4.720011 3.649067 2.548042 6.703341 43 H 6.631008 5.175664 4.582675 5.224896 5.926577 44 H 11.094571 6.855815 4.776578 5.183200 7.044316 45 H 4.584412 6.847155 5.922898 7.010155 6.632897 46 H 4.601478 5.550468 4.326296 5.843798 3.811953 47 H 2.671094 8.960789 7.680001 9.041537 8.127758 48 H 2.672998 8.033554 6.550828 8.194091 6.060890 36 37 38 39 40 36 H 0.000000 37 H 1.775168 0.000000 38 H 3.967930 4.812822 0.000000 39 H 3.090611 4.641269 2.413313 0.000000 40 H 5.004332 6.210084 6.008988 4.953679 0.000000 41 H 4.483155 6.254483 4.749417 2.504925 4.301246 42 H 6.199697 7.013082 4.499759 5.237624 4.204436 43 H 6.850960 5.680277 6.555600 8.257378 9.355003 44 H 7.085312 8.241478 3.658924 4.495445 6.697613 45 H 7.965784 6.712694 7.402409 9.220418 11.195549 46 H 5.504631 4.984865 4.192244 5.839714 9.393633 47 H 9.694844 8.520795 8.736493 10.632349 13.276244 48 H 7.813767 7.251191 6.270715 7.896746 11.818040 41 42 43 44 45 41 H 0.000000 42 H 6.004192 0.000000 43 H 10.426633 7.554092 0.000000 44 H 5.440716 4.163719 9.271333 0.000000 45 H 11.588527 9.308521 2.291771 10.232751 0.000000 46 H 8.329005 7.866774 4.770935 7.348600 4.296618 47 H 13.103894 11.202479 4.726161 11.405618 2.462587 48 H 10.348347 10.060992 6.330228 8.927927 4.962020 46 47 48 46 H 0.000000 47 H 4.961884 0.000000 48 H 2.488703 4.303949 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864812 0.0631245 0.0603646 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3628977961 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3085532201 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= -0.000012 -0.000026 -0.000003 Rot= 1.000000 -0.000004 -0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2406 912. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1888. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1350 251. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431299 A.U. after 6 cycles NFock= 6 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 0.000000420 -0.000002100 -0.000001913 2 9 0.000000610 0.000001138 0.000002858 3 9 -0.000003031 0.000000803 -0.000000163 4 8 0.000000907 -0.000003436 -0.000000422 5 7 -0.000006767 0.000004431 0.000007684 6 7 -0.000007106 0.000000438 0.000007380 7 7 -0.000000148 0.000003289 0.000001429 8 7 0.000004352 -0.000003821 -0.000000070 9 7 -0.000006565 0.000004824 0.000005903 10 6 -0.000000732 -0.000000297 -0.000000379 11 6 0.000005262 0.000001394 -0.000000449 12 6 0.000001423 -0.000000432 -0.000004931 13 6 -0.000003671 -0.000001629 0.000000303 14 6 -0.000001484 -0.000002548 -0.000000317 15 6 -0.000000403 0.000002009 -0.000005523 16 6 0.000003276 -0.000000996 -0.000001722 17 6 -0.000000677 0.000002036 -0.000000110 18 6 0.000004752 -0.000000399 0.000002769 19 6 -0.000006041 0.000000827 -0.000003824 20 6 -0.000001926 -0.000000667 0.000000122 21 6 0.000002985 -0.000001958 0.000000421 22 6 0.000000422 -0.000000319 -0.000002164 23 6 0.000004770 0.000001364 0.000004935 24 6 0.000001908 -0.000004037 -0.000001319 25 6 0.000001993 0.000001384 0.000000539 26 6 0.000000671 0.000001809 -0.000005067 27 6 0.000001668 -0.000000231 -0.000000153 28 6 -0.000006706 -0.000000909 -0.000002104 29 6 0.000000617 -0.000000203 0.000001983 30 6 -0.000002311 0.000004906 0.000003630 31 6 0.000009861 -0.000010113 -0.000014316 32 1 0.000000467 -0.000000622 0.000002177 33 1 0.000001751 0.000000398 0.000000763 34 1 -0.000001232 -0.000000648 -0.000000607 35 1 -0.000000864 0.000000796 0.000000366 36 1 -0.000000700 -0.000000630 -0.000001858 37 1 -0.000000126 -0.000001041 -0.000002742 38 1 0.000001422 0.000003471 0.000000773 39 1 -0.000000192 0.000001444 0.000001544 40 1 0.000001403 0.000000088 0.000001383 41 1 -0.000000436 0.000001300 0.000001091 42 1 -0.000000859 -0.000000244 0.000002489 43 1 0.000001809 -0.000000882 -0.000000902 44 1 -0.000000904 0.000000973 0.000001788 45 1 0.000000403 -0.000001608 0.000001897 46 1 -0.000000719 0.000000463 -0.000001696 47 1 0.000000681 -0.000000802 -0.000000170 48 1 -0.000000234 0.000000988 -0.000001309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014316 RMS 0.000003064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014040 RMS 0.000001912 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= -2.83D-09 DEPred=-5.97D-09 R= 4.74D-01 Trust test= 4.74D-01 RLast= 1.10D-03 DXMaxT set to 2.01D-01 ITU= 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00174 0.00366 0.00464 0.00665 0.00793 Eigenvalues --- 0.00992 0.01026 0.01321 0.01508 0.01605 Eigenvalues --- 0.01722 0.01813 0.01854 0.01990 0.02048 Eigenvalues --- 0.02060 0.02122 0.02130 0.02166 0.02168 Eigenvalues --- 0.02171 0.02179 0.02193 0.02197 0.02202 Eigenvalues --- 0.02221 0.02226 0.02243 0.02251 0.02261 Eigenvalues --- 0.02407 0.02442 0.02503 0.02527 0.02660 Eigenvalues --- 0.02950 0.03967 0.04893 0.04983 0.05348 Eigenvalues --- 0.05660 0.05679 0.05707 0.05896 0.06320 Eigenvalues --- 0.06861 0.07923 0.08335 0.09203 0.12742 Eigenvalues --- 0.14671 0.15611 0.15956 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16022 0.16070 0.16229 0.16294 0.16972 Eigenvalues --- 0.17383 0.19170 0.20497 0.21950 0.22199 Eigenvalues --- 0.22531 0.22754 0.23450 0.23875 0.24138 Eigenvalues --- 0.24256 0.24655 0.24803 0.24994 0.25001 Eigenvalues --- 0.25120 0.25216 0.25834 0.26224 0.27398 Eigenvalues --- 0.27586 0.28605 0.29339 0.29549 0.31876 Eigenvalues --- 0.32418 0.33026 0.33849 0.34260 0.34448 Eigenvalues --- 0.34453 0.34521 0.34705 0.34803 0.35322 Eigenvalues --- 0.35343 0.35355 0.35416 0.35462 0.35535 Eigenvalues --- 0.35577 0.35889 0.35900 0.36009 0.36311 Eigenvalues --- 0.36740 0.41299 0.41540 0.41785 0.42667 Eigenvalues --- 0.42865 0.43366 0.44771 0.45522 0.45866 Eigenvalues --- 0.46531 0.46689 0.47231 0.47395 0.47624 Eigenvalues --- 0.47949 0.48337 0.48882 0.49715 0.52303 Eigenvalues --- 0.52795 0.53640 0.55669 0.56193 0.60804 Eigenvalues --- 0.62156 0.66103 1.26678 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.96253542D-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: 1.12364 -0.12364 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013081 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30848 0.00000 0.00000 0.00001 0.00002 3.30850 R2 3.23879 0.00000 -0.00000 -0.00000 -0.00000 3.23878 R3 2.56083 0.00000 0.00000 0.00001 0.00001 2.56084 R4 2.53439 0.00000 -0.00000 -0.00000 -0.00000 2.53438 R5 2.65942 0.00000 -0.00000 -0.00001 -0.00001 2.65941 R6 1.84523 0.00000 -0.00000 0.00000 -0.00000 1.84523 R7 2.55201 0.00000 -0.00000 -0.00000 -0.00000 2.55201 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72855 R9 2.53588 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44937 -0.00001 -0.00000 -0.00001 -0.00001 2.44936 R11 2.59874 0.00000 0.00000 0.00001 0.00001 2.59875 R12 2.50165 -0.00000 -0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 0.00000 0.00000 0.00000 2.55698 R15 2.19798 -0.00001 0.00000 -0.00000 -0.00000 2.19798 R16 2.94194 0.00000 0.00000 0.00002 0.00002 2.94196 R17 2.92833 0.00000 -0.00000 0.00000 0.00000 2.92834 R18 2.89451 0.00000 -0.00000 0.00001 0.00001 2.89452 R19 2.89059 0.00000 -0.00000 0.00000 0.00000 2.89060 R20 2.83887 -0.00000 -0.00000 -0.00001 -0.00001 2.83886 R21 2.06981 0.00000 -0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 -0.00000 -0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 -0.00000 -0.00001 -0.00001 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00001 2.63764 R26 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61836 0.00000 0.00000 0.00001 0.00001 2.61837 R30 2.62991 0.00000 -0.00000 -0.00000 -0.00000 2.62990 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59496 -0.00000 -0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 0.00000 -0.00000 -0.00000 -0.00000 2.77375 R34 2.62467 -0.00000 -0.00000 -0.00001 -0.00001 2.62466 R35 2.04808 -0.00000 -0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 -0.00000 0.00000 0.00000 0.00001 2.62289 R37 2.04954 -0.00000 -0.00000 -0.00000 -0.00000 2.04954 R38 2.04242 0.00000 -0.00000 0.00000 0.00000 2.04242 R39 2.04294 0.00000 -0.00000 0.00000 0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 0.00000 -0.00000 0.00000 -0.00000 2.65148 R42 2.04292 0.00000 -0.00000 0.00000 0.00000 2.04292 R43 2.61882 -0.00000 0.00000 -0.00000 0.00000 2.61883 R44 2.05147 0.00000 -0.00000 0.00000 0.00000 2.05147 R45 2.61995 -0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05020 0.00000 -0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 -0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 0.00000 -0.00000 0.00000 -0.00000 2.05093 R49 2.64943 -0.00000 0.00000 -0.00000 -0.00000 2.64943 R50 2.05108 0.00000 -0.00000 -0.00000 -0.00000 2.05108 R51 2.70094 0.00000 -0.00000 0.00000 0.00000 2.70094 A1 1.56047 0.00000 -0.00000 0.00000 -0.00000 1.56047 A2 1.86148 0.00000 0.00000 0.00001 0.00001 1.86149 A3 2.09062 -0.00000 0.00000 -0.00000 -0.00000 2.09061 A4 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26831 -0.00000 0.00000 0.00001 0.00001 2.26833 A6 1.95700 0.00000 -0.00000 0.00001 0.00001 1.95701 A7 1.78985 0.00000 0.00000 0.00000 0.00000 1.78986 A8 1.78951 0.00000 -0.00000 0.00001 0.00001 1.78952 A9 1.87889 -0.00000 0.00000 -0.00000 0.00000 1.87889 A10 1.90028 0.00000 0.00000 0.00001 0.00001 1.90029 A11 1.93689 0.00000 -0.00000 0.00001 0.00000 1.93689 A12 1.92267 -0.00000 0.00000 -0.00002 -0.00002 1.92265 A13 1.90724 0.00000 -0.00000 0.00000 -0.00000 1.90724 A14 1.91757 -0.00000 -0.00000 0.00000 0.00000 1.91758 A15 1.93940 0.00000 -0.00000 0.00000 -0.00000 1.93940 A16 1.94453 -0.00000 -0.00000 -0.00001 -0.00001 1.94452 A17 1.85755 0.00000 -0.00000 0.00000 -0.00000 1.85755 A18 1.92504 0.00000 -0.00000 0.00001 0.00001 1.92505 A19 1.91038 -0.00000 0.00000 0.00001 0.00001 1.91038 A20 1.88473 -0.00000 0.00000 -0.00000 0.00000 1.88473 A21 1.91832 0.00001 -0.00000 0.00003 0.00003 1.91835 A22 1.90274 -0.00000 -0.00000 -0.00000 -0.00001 1.90273 A23 1.88349 -0.00000 0.00000 -0.00001 -0.00000 1.88349 A24 1.89621 -0.00000 -0.00000 0.00001 0.00001 1.89622 A25 1.95503 -0.00000 0.00000 -0.00002 -0.00001 1.95502 A26 1.90748 0.00000 -0.00000 -0.00001 -0.00001 1.90747 A27 2.14424 -0.00000 0.00000 0.00001 0.00001 2.14425 A28 2.10457 0.00000 -0.00000 -0.00000 -0.00001 2.10457 A29 2.03435 -0.00000 -0.00000 -0.00001 -0.00001 2.03435 A30 1.91944 -0.00000 0.00000 -0.00001 -0.00000 1.91944 A31 1.92872 0.00000 -0.00000 0.00001 0.00001 1.92873 A32 1.92366 0.00000 -0.00000 0.00001 0.00001 1.92367 A33 1.89950 -0.00000 -0.00000 -0.00000 -0.00001 1.89949 A34 1.89706 -0.00000 -0.00000 -0.00000 -0.00000 1.89705 A35 1.89486 -0.00000 -0.00000 -0.00000 -0.00000 1.89485 A36 1.98369 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-0.00001 1.92808 A55 2.14071 0.00000 -0.00000 -0.00000 -0.00001 2.14071 A56 2.21437 0.00000 0.00000 0.00001 0.00001 2.21439 A57 1.92198 -0.00000 0.00000 0.00000 0.00001 1.92199 A58 2.11026 0.00000 -0.00000 -0.00000 -0.00000 2.11025 A59 2.25087 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A60 2.06926 0.00000 0.00000 0.00001 0.00001 2.06926 A61 2.08616 -0.00000 0.00000 -0.00000 -0.00000 2.08616 A62 2.12777 0.00000 -0.00000 -0.00000 -0.00001 2.12776 A63 2.12606 -0.00000 0.00000 0.00000 0.00000 2.12607 A64 2.08079 0.00000 -0.00000 0.00000 0.00000 2.08079 A65 2.07633 -0.00000 -0.00000 -0.00000 -0.00000 2.07632 A66 2.00533 -0.00000 -0.00000 -0.00001 -0.00001 2.00532 A67 2.12208 0.00000 0.00000 0.00001 0.00001 2.12209 A68 2.15575 0.00000 0.00000 -0.00000 0.00000 2.15575 A69 2.10796 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A71 2.07655 -0.00000 -0.00000 -0.00000 -0.00000 2.07654 A72 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A73 2.07171 0.00000 -0.00000 -0.00000 -0.00000 2.07171 A74 2.10428 -0.00000 0.00000 -0.00000 -0.00000 2.10428 A75 2.09012 0.00000 -0.00000 0.00000 0.00000 2.09013 A76 2.10305 -0.00000 0.00000 -0.00000 -0.00000 2.10305 A77 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08999 A78 2.09067 0.00000 -0.00000 -0.00000 -0.00000 2.09067 A79 2.10279 -0.00000 0.00000 0.00000 0.00000 2.10279 A80 2.08972 -0.00000 -0.00000 -0.00000 -0.00000 2.08972 A81 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A82 2.09327 0.00000 -0.00000 0.00000 0.00000 2.09327 A83 2.09585 -0.00000 0.00000 0.00000 0.00000 2.09585 A84 3.14077 -0.00000 0.00001 -0.00005 -0.00004 3.14073 A85 3.14112 -0.00001 0.00005 -0.00035 -0.00031 3.14082 D1 0.00526 0.00000 -0.00000 0.00000 0.00000 0.00527 D2 -3.12104 -0.00000 0.00000 0.00001 0.00001 -3.12103 D3 -0.00478 -0.00000 0.00000 -0.00001 -0.00001 -0.00479 D4 3.12488 0.00000 0.00001 0.00001 0.00002 3.12490 D5 -2.84382 0.00000 0.00001 0.00009 0.00010 -2.84372 D6 -0.75971 0.00000 0.00001 0.00008 0.00009 -0.75962 D7 1.35300 0.00000 0.00001 0.00009 0.00010 1.35310 D8 3.00375 0.00000 0.00002 0.00002 0.00004 3.00380 D9 0.01493 -0.00000 -0.00001 -0.00003 -0.00003 0.01490 D10 -1.01641 -0.00000 0.00000 -0.00010 -0.00010 -1.01651 D11 1.06020 0.00000 0.00000 -0.00008 -0.00008 1.06012 D12 3.13015 -0.00000 0.00000 -0.00010 -0.00010 3.13006 D13 1.93695 -0.00000 0.00004 -0.00004 -0.00001 1.93695 D14 -2.26962 0.00000 0.00004 -0.00002 0.00001 -2.26961 D15 -0.19967 -0.00000 0.00003 -0.00004 -0.00000 -0.19967 D16 -0.02238 0.00000 0.00001 0.00004 0.00005 -0.02233 D17 3.12538 0.00000 -0.00000 0.00000 -0.00000 3.12538 D18 -2.99078 0.00000 -0.00002 -0.00002 -0.00004 -2.99082 D19 0.15697 -0.00000 -0.00003 -0.00005 -0.00009 0.15689 D20 -0.00414 0.00000 -0.00000 0.00001 0.00000 -0.00413 D21 3.12160 0.00000 -0.00001 0.00000 -0.00000 3.12160 D22 0.00032 -0.00000 0.00000 -0.00001 -0.00001 0.00030 D23 -3.12620 -0.00000 -0.00000 -0.00001 -0.00002 -3.12622 D24 -0.00314 -0.00000 0.00001 0.00001 0.00001 -0.00313 D25 3.13091 0.00000 0.00000 0.00002 0.00002 3.13093 D26 0.01887 -0.00000 -0.00001 -0.00003 -0.00004 0.01884 D27 -3.12921 -0.00000 0.00001 0.00001 0.00001 -3.12919 D28 -0.00969 0.00000 0.00000 0.00001 0.00001 -0.00967 D29 3.13961 -0.00000 0.00000 0.00001 0.00001 3.13962 D30 -0.91734 -0.00000 0.00001 0.00002 0.00002 -0.91732 D31 1.23690 0.00000 0.00000 0.00002 0.00002 1.23693 D32 -2.99585 -0.00000 0.00001 0.00001 0.00002 -2.99583 D33 -2.98713 -0.00000 0.00000 0.00002 0.00002 -2.98711 D34 -0.83288 0.00000 0.00000 0.00002 0.00002 -0.83286 D35 1.21755 -0.00000 0.00000 0.00001 0.00001 1.21756 D36 1.18779 0.00000 0.00000 0.00002 0.00003 1.18781 D37 -2.94115 0.00000 0.00000 0.00003 0.00003 -2.94113 D38 -0.89072 0.00000 0.00001 0.00002 0.00002 -0.89070 D39 1.24345 0.00000 -0.00000 -0.00002 -0.00002 1.24342 D40 -0.83716 0.00000 -0.00000 -0.00003 -0.00004 -0.83720 D41 -2.94606 0.00000 0.00000 -0.00002 -0.00002 -2.94608 D42 -2.98311 -0.00000 -0.00000 -0.00003 -0.00003 -2.98314 D43 1.21947 -0.00000 0.00000 -0.00004 -0.00004 1.21943 D44 -0.88943 -0.00000 0.00000 -0.00003 -0.00002 -0.88945 D45 -0.88105 0.00000 -0.00000 -0.00004 -0.00004 -0.88109 D46 -2.96166 -0.00000 0.00000 -0.00005 -0.00005 -2.96171 D47 1.21263 -0.00000 0.00000 -0.00004 -0.00003 1.21259 D48 -3.04559 -0.00000 0.00000 -0.00000 0.00000 -3.04558 D49 0.08841 -0.00000 0.00001 -0.00001 -0.00001 0.08840 D50 1.16828 0.00000 0.00000 -0.00000 -0.00000 1.16828 D51 -1.98091 -0.00000 0.00000 -0.00002 -0.00001 -1.98092 D52 -0.94310 0.00000 0.00000 0.00002 0.00002 -0.94308 D53 2.19090 0.00000 0.00001 0.00000 0.00001 2.19091 D54 1.11656 -0.00000 -0.00000 -0.00002 -0.00003 1.11654 D55 -0.98093 -0.00000 -0.00000 -0.00002 -0.00003 -0.98095 D56 -3.07536 -0.00000 -0.00000 -0.00003 -0.00003 -3.07539 D57 -1.04879 0.00000 -0.00000 -0.00002 -0.00002 -1.04881 D58 3.13690 0.00000 -0.00000 -0.00001 -0.00002 3.13689 D59 1.04247 -0.00000 -0.00000 -0.00002 -0.00002 1.04244 D60 -3.12006 0.00000 -0.00001 -0.00002 -0.00003 -3.12008 D61 1.06564 0.00000 -0.00001 -0.00002 -0.00002 1.06562 D62 -1.02880 0.00000 -0.00001 -0.00002 -0.00003 -1.02883 D63 1.88588 0.00000 -0.00001 0.00007 0.00006 1.88594 D64 -1.23867 0.00000 -0.00001 0.00007 0.00007 -1.23860 D65 -2.23491 0.00000 -0.00001 0.00007 0.00006 -2.23485 D66 0.92373 0.00000 -0.00001 0.00007 0.00006 0.92379 D67 -0.14804 0.00000 -0.00001 0.00008 0.00007 -0.14798 D68 3.01060 0.00000 -0.00001 0.00008 0.00007 3.01067 D69 -0.00383 0.00000 0.00000 0.00002 0.00002 -0.00382 D70 3.12945 -0.00000 0.00000 -0.00001 -0.00000 3.12944 D71 -3.13812 0.00000 -0.00000 0.00003 0.00003 -3.13809 D72 -0.00483 0.00000 0.00000 0.00000 0.00001 -0.00483 D73 -3.13186 0.00000 -0.00000 -0.00000 -0.00000 -3.13187 D74 0.01678 0.00000 -0.00000 -0.00000 -0.00001 0.01678 D75 0.00260 -0.00000 0.00000 -0.00001 -0.00001 0.00258 D76 -3.13194 -0.00000 0.00000 -0.00002 -0.00002 -3.13196 D77 3.13662 -0.00000 0.00000 -0.00002 -0.00002 3.13660 D78 -0.00231 -0.00000 0.00000 -0.00002 -0.00001 -0.00232 D79 0.00318 0.00000 -0.00000 0.00000 0.00000 0.00318 D80 -3.13575 0.00000 -0.00000 0.00001 0.00001 -3.13574 D81 0.00109 0.00000 -0.00000 0.00001 0.00001 0.00111 D82 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D83 3.13547 0.00000 -0.00000 0.00002 0.00002 3.13548 D84 -0.00689 0.00000 -0.00000 0.00000 0.00000 -0.00688 D85 0.00364 0.00000 -0.00000 0.00002 0.00002 0.00366 D86 -3.12479 0.00000 -0.00001 -0.00001 -0.00001 -3.12480 D87 3.12879 0.00000 0.00000 0.00002 0.00002 3.12881 D88 0.00036 -0.00000 -0.00000 -0.00001 -0.00001 0.00035 D89 -2.95798 -0.00000 -0.00004 -0.00011 -0.00015 -2.95813 D90 0.18638 -0.00000 -0.00004 -0.00009 -0.00013 0.18624 D91 0.20066 -0.00000 -0.00005 -0.00011 -0.00016 0.20050 D92 -2.93817 -0.00000 -0.00005 -0.00009 -0.00014 -2.93831 D93 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D94 0.00086 -0.00000 -0.00000 -0.00000 -0.00001 0.00085 D95 -0.00238 -0.00000 0.00000 -0.00000 -0.00000 -0.00238 D96 3.13977 -0.00000 -0.00000 -0.00001 -0.00001 3.13976 D97 3.13925 -0.00000 0.00000 -0.00001 -0.00001 3.13924 D98 -0.00290 -0.00000 0.00000 -0.00000 -0.00000 -0.00291 D99 -0.00159 0.00000 -0.00000 0.00000 0.00000 -0.00159 D100 3.13944 0.00000 -0.00000 0.00001 0.00001 3.13944 D101 -3.12982 0.00000 -0.00001 0.00001 0.00000 -3.12982 D102 0.02600 0.00000 -0.00001 -0.00000 -0.00001 0.02599 D103 0.00901 -0.00000 -0.00000 -0.00001 -0.00002 0.00899 D104 -3.11835 -0.00000 -0.00001 -0.00002 -0.00003 -3.11838 D105 3.13140 -0.00000 0.00001 -0.00001 -0.00000 3.13140 D106 -0.00692 -0.00000 0.00001 -0.00001 -0.00000 -0.00692 D107 -0.00750 0.00000 0.00000 0.00001 0.00002 -0.00749 D108 3.13736 0.00000 0.00000 0.00001 0.00002 3.13737 D109 -0.00436 -0.00000 0.00000 0.00000 0.00000 -0.00436 D110 -3.13921 -0.00000 -0.00000 0.00000 0.00000 -3.13921 D111 3.12317 0.00000 0.00000 0.00001 0.00002 3.12319 D112 -0.01168 0.00000 0.00000 0.00001 0.00001 -0.01167 D113 0.00138 0.00000 -0.00000 0.00000 -0.00000 0.00138 D114 -3.13818 -0.00000 -0.00000 -0.00000 -0.00000 -3.13818 D115 3.13964 0.00000 -0.00000 -0.00000 -0.00000 3.13964 D116 0.00009 -0.00000 -0.00000 -0.00000 -0.00001 0.00008 D117 -0.00190 0.00000 0.00000 0.00001 0.00001 -0.00189 D118 -3.14053 0.00000 -0.00000 0.00001 0.00001 -3.14052 D119 3.13300 0.00000 0.00000 0.00001 0.00002 3.13302 D120 -0.00562 0.00000 0.00000 0.00001 0.00001 -0.00561 D121 0.00338 -0.00000 -0.00000 -0.00001 -0.00001 0.00337 D122 -3.14118 -0.00000 -0.00000 -0.00001 -0.00001 -3.14119 D123 -3.14023 -0.00000 -0.00000 -0.00001 -0.00001 -3.14024 D124 -0.00161 -0.00000 0.00000 -0.00001 -0.00001 -0.00162 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000678 0.000006 NO RMS Displacement 0.000131 0.000004 NO Predicted change in Energy=-3.872541D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748882 -1.663836 2.622837 2 9 0 -3.555894 -0.969089 1.768316 3 9 0 -6.961753 -0.893323 -1.449418 4 8 0 -0.770988 0.251736 -1.224632 5 7 0 -2.109361 1.983820 0.749175 6 7 0 1.549006 -1.080065 0.259507 7 7 0 -1.833278 2.689736 -0.368508 8 7 0 -3.695019 3.487587 0.625897 9 7 0 8.590745 0.979557 -1.725807 10 6 0 -1.492887 -0.225993 -0.115069 11 6 0 -0.877890 -1.596518 0.293737 12 6 0 -1.355227 0.789224 1.047546 13 6 0 -2.971507 -0.419453 -0.464932 14 6 0 -0.803358 -2.546138 -0.903117 15 6 0 0.481934 -1.425804 0.908977 16 6 0 -3.932442 -0.776934 0.480806 17 6 0 -3.422325 -0.231737 -1.772494 18 6 0 2.645836 -0.977046 1.082628 19 6 0 -5.275394 -0.941933 0.182334 20 6 0 -4.759764 -0.387590 -2.124277 21 6 0 -3.227376 2.461689 1.317021 22 6 0 2.399081 -1.255729 2.404406 23 6 0 -5.667072 -0.740077 -1.134827 24 6 0 3.931100 -0.573808 0.499578 25 6 0 -2.812404 3.580275 -0.395506 26 6 0 5.129928 -0.655862 1.223639 27 6 0 3.964195 -0.089472 -0.816865 28 6 0 6.329613 -0.256185 0.656611 29 6 0 5.159097 0.311422 -1.394490 30 6 0 6.349725 0.231791 -0.658477 31 6 0 7.585068 0.643820 -1.247538 32 1 0 -1.542587 -2.019782 1.054456 33 1 0 -0.300567 1.052366 1.158491 34 1 0 -1.726074 0.385198 1.988310 35 1 0 -0.125969 -2.142914 -1.657150 36 1 0 -1.792226 -2.676612 -1.350680 37 1 0 -0.432731 -3.524593 -0.586534 38 1 0 -0.969839 1.204862 -1.298600 39 1 0 -2.689611 0.037683 -2.525189 40 1 0 -5.988804 -1.215448 0.951001 41 1 0 -5.101204 -0.239985 -3.143060 42 1 0 -3.649704 2.040290 2.218242 43 1 0 3.081055 -1.232421 3.242913 44 1 0 -2.881229 4.322617 -1.178384 45 1 0 5.131448 -1.047662 2.236063 46 1 0 3.035185 -0.031564 -1.374221 47 1 0 7.254679 -0.323700 1.220151 48 1 0 5.179504 0.688419 -2.412092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443419 0.000000 3 F 8.753904 4.686089 0.000000 4 O 4.558776 4.266597 6.299782 0.000000 5 N 4.998555 3.442496 6.054541 2.947417 0.000000 6 N 2.562483 5.324361 8.682645 3.059205 4.796959 7 N 5.879565 4.573885 6.348854 2.793788 1.350464 8 N 7.090359 4.602873 5.845584 4.737631 2.188796 9 N 9.348425 12.788547 15.667299 9.403348 11.028433 10 C 3.819562 2.890558 5.668713 1.407300 2.451577 11 C 2.841765 3.120858 6.367610 2.394351 3.813498 12 C 3.595319 2.907595 6.363876 2.406869 1.443885 13 C 4.992404 2.372974 4.137128 2.422793 2.827202 14 C 3.952247 4.147299 6.399693 2.816473 4.995621 15 C 1.750782 4.153445 7.826495 2.989354 4.285543 16 C 5.223953 1.355136 3.593889 3.736505 3.319248 17 C 6.226461 3.619236 3.615193 2.750180 3.604356 18 C 2.538181 6.239526 9.935997 4.302097 5.611579 19 C 6.539809 2.339393 2.347080 4.867656 4.348000 20 C 7.383026 4.115790 2.357956 4.138651 4.572193 21 C 5.876712 3.475893 5.731916 4.168661 1.341927 22 C 1.713891 5.995706 10.129586 5.048931 5.793144 23 C 7.492518 3.596910 1.341138 4.996338 4.860698 24 C 3.977802 7.604014 11.070453 5.075831 6.564368 25 C 7.020959 5.092310 6.192003 3.991742 2.086441 26 C 4.708220 8.708518 12.385894 6.452796 7.720126 27 C 4.964717 8.000539 10.973725 4.764940 6.605990 28 C 6.082112 9.973332 13.472257 7.363124 8.731693 29 C 6.284152 9.359173 12.180699 5.932818 7.760328 30 C 6.762387 10.269017 13.382336 7.143212 8.752555 31 C 8.187706 11.654093 14.629202 8.365281 9.988214 32 H 2.799526 2.380537 6.075002 3.308988 4.055028 33 H 3.259357 3.880119 7.413386 2.557651 2.075303 34 H 3.275144 2.287079 6.392568 3.354549 2.058630 35 H 4.394675 4.987591 6.952163 2.517433 5.172443 36 H 4.824084 3.969168 5.469357 3.103875 5.121483 37 H 3.893416 4.672266 7.091987 3.844769 5.910822 38 H 5.153747 4.562863 6.350445 0.976453 2.469548 39 H 6.420325 4.494243 4.502805 2.327742 3.852998 40 H 6.956472 2.578323 2.610059 5.840515 5.032507 41 H 8.336451 5.200115 2.599407 4.761610 5.389426 42 H 5.764703 3.044272 5.746954 4.831077 2.129320 43 H 2.451458 6.803886 11.090128 6.082755 6.595707 44 H 7.966468 6.094290 6.627984 4.585557 3.127497 45 H 4.442539 8.700279 12.643263 6.964452 7.989370 46 H 4.885486 7.361849 10.034294 3.819632 5.919201 47 H 6.788880 10.843685 14.476119 8.409484 9.655657 48 H 7.107322 9.824984 12.281643 6.083511 8.049797 6 7 8 9 10 6 N 0.000000 7 N 5.103494 0.000000 8 N 6.964014 2.256432 0.000000 9 N 7.600631 10.650222 12.757771 0.000000 10 C 3.181644 2.946452 4.380536 10.282386 0.000000 11 C 2.481475 4.441094 5.821914 10.018471 1.556818 12 C 3.542572 2.417786 3.596329 10.327152 1.549610 13 C 4.625609 3.312390 4.120478 11.714637 1.531714 14 C 3.005775 5.362921 6.863339 10.067598 2.545494 15 C 1.296144 4.891814 6.455113 8.858931 2.527476 16 C 5.494282 4.140728 4.273589 12.836846 2.570998 17 C 5.437171 3.609883 4.433961 12.074074 2.543584 18 C 1.375200 5.967709 7.768397 6.859850 4.373510 19 C 6.826235 5.033946 4.723874 14.128091 3.861137 20 C 6.779567 4.595322 4.869717 13.426241 3.838686 21 C 6.039552 2.199210 1.322426 12.293230 3.504707 22 C 2.313888 6.416277 7.924658 7.771220 4.749266 23 C 7.357414 5.200851 4.986210 14.373299 4.327587 24 C 2.447101 6.680745 8.641099 5.392362 5.469772 25 C 6.416363 1.323812 1.353094 11.771374 4.038249 26 C 3.732626 7.887598 9.767557 4.832295 6.770422 27 C 2.823648 6.444821 8.575574 4.834663 5.503717 28 C 4.867306 8.738541 10.700935 3.509372 7.860529 29 C 4.207695 7.456697 9.621090 3.511749 6.795192 30 C 5.060688 8.549100 10.637044 2.592396 7.874733 31 C 6.455773 9.678001 11.782917 1.163119 9.189577 32 H 3.327606 4.928376 5.928553 10.927502 2.141947 33 H 2.962491 2.713284 4.211444 9.347722 2.162819 34 H 3.982701 3.298027 3.918895 10.981106 2.202756 35 H 2.758399 5.284885 7.046486 9.259354 2.814438 36 H 4.038007 5.455643 6.747209 11.014281 2.760773 37 H 3.258648 6.373928 7.828358 10.149307 3.496709 38 H 3.740745 1.953318 4.042416 9.572776 1.929163 39 H 5.193242 3.523914 4.779334 11.347800 2.703766 40 H 7.570672 5.853202 5.242679 14.984879 4.725336 41 H 7.517213 5.192374 5.484267 13.819021 4.710507 42 H 6.371800 3.226834 2.152274 12.903847 3.902850 43 H 3.357245 7.250954 8.662703 7.741944 5.762802 44 H 7.133266 2.102475 2.148246 11.961685 4.873191 45 H 4.091663 8.322219 10.053240 5.636733 7.077060 46 H 2.444821 5.667351 7.853696 5.657757 4.703903 47 H 5.835206 9.705442 11.609261 3.487437 8.849422 48 H 4.842054 7.573679 9.788865 3.491750 7.115706 11 12 13 14 15 11 C 0.000000 12 C 2.547125 0.000000 13 C 2.518788 2.522073 0.000000 14 C 1.529637 3.903112 3.068495 0.000000 15 C 1.502259 2.881095 3.850535 2.488133 0.000000 16 C 3.168123 3.068563 1.394851 3.851816 4.482307 17 C 3.550505 3.642510 1.395777 3.601563 4.884600 18 C 3.663706 4.373722 5.853238 4.278104 2.216757 19 C 4.447352 4.371865 2.449456 4.873477 5.823140 20 C 4.730459 4.799606 2.439734 4.669444 6.144421 21 C 4.799609 2.524817 3.397324 5.990260 5.388700 22 C 3.912748 4.485279 6.146192 4.781264 2.437353 23 C 5.070557 5.068877 2.796002 5.193385 6.515951 24 C 4.920843 5.486655 6.971377 5.317211 3.576347 25 C 5.569255 3.463486 4.003494 6.467370 6.133121 26 C 6.151701 6.646542 8.278914 6.580283 4.721830 27 C 5.191378 5.704769 6.952461 5.363974 4.109800 28 C 7.340045 7.765467 9.369917 7.652184 5.968840 29 C 6.552523 6.973396 8.216142 6.630081 5.495432 30 C 7.515839 7.911228 9.345959 7.677457 6.295674 31 C 8.889111 9.231329 10.638811 8.981100 7.706388 32 H 1.095294 2.815256 2.628955 2.157684 2.114866 33 H 2.845644 1.092639 3.454805 4.177590 2.610726 34 H 2.741933 1.088945 2.866525 4.219536 3.052865 35 H 2.160993 4.174193 3.533948 1.090877 2.732910 36 H 2.169497 4.237272 2.696297 1.093250 3.441275 37 H 2.165760 4.704278 4.012738 1.093144 2.734608 38 H 3.223619 2.413645 2.709257 3.775463 3.728464 39 H 3.728175 3.887136 2.129107 3.586809 4.898365 40 H 5.167074 5.049561 3.426741 5.665451 6.474293 41 H 5.611429 5.714262 3.426395 5.367231 6.999757 42 H 4.961154 2.863620 3.702662 6.235373 5.549631 43 H 4.950096 5.346707 7.144406 5.831301 3.498583 44 H 6.420021 4.446158 4.796290 7.181443 6.979419 45 H 6.339244 6.845705 8.564339 6.879085 4.849962 46 H 4.532474 5.080784 6.087497 4.612965 3.698106 47 H 8.283537 8.683253 10.364534 8.624353 6.868882 48 H 7.016728 7.394726 8.453271 6.966635 6.129160 16 17 18 19 20 16 C 0.000000 17 C 2.373778 0.000000 18 C 6.608780 6.747576 0.000000 19 C 1.385580 2.785605 7.972305 0.000000 20 C 2.760889 1.391684 8.091638 2.427679 0.000000 21 C 3.418341 4.103371 6.809880 4.131166 4.723255 22 C 6.634581 7.237667 1.373190 7.995851 8.515380 23 C 2.370774 2.388287 8.606840 1.388910 1.387972 24 C 7.866187 7.704037 1.467805 9.219311 9.080221 25 C 4.583414 4.098724 7.262675 5.181755 4.746032 26 C 9.093570 9.071810 2.508736 10.461209 10.444449 27 C 8.032025 7.449439 2.476678 9.332475 8.826418 28 C 10.276763 10.049948 3.777743 11.634921 11.433498 29 C 9.346515 8.606900 3.756694 10.627130 9.970206 30 C 10.394154 9.846261 4.267496 11.714435 11.222876 31 C 11.732806 11.054632 5.696744 13.036512 12.418830 32 H 2.754115 3.836948 4.316362 3.981985 4.808183 33 H 4.122634 4.470455 3.578486 5.447845 5.721405 34 H 2.913962 4.171514 4.667930 4.197678 5.168544 35 H 4.574493 3.812068 4.067989 5.598449 4.977089 36 H 3.397593 2.968596 5.339092 4.182308 3.826794 37 H 4.575677 4.602942 4.330551 5.541902 5.561353 38 H 3.983819 2.881506 4.848100 5.033855 4.192991 39 H 3.353242 1.084438 6.520200 3.869962 2.151074 40 H 2.154531 3.869358 8.638934 1.083796 3.413682 41 H 3.845351 2.167291 8.855299 3.403134 1.084568 42 H 3.321953 4.597802 7.073030 3.959980 5.097480 43 H 7.551545 8.273429 2.218437 8.904031 9.539334 44 H 5.464740 4.624705 7.984175 5.941302 5.158456 45 H 9.236250 9.481629 2.741107 10.608079 10.829789 46 H 7.248761 6.472877 2.661134 8.503962 7.839041 47 H 11.220683 11.088860 4.656953 12.588170 12.471412 48 H 9.671798 8.674517 4.626695 10.894677 10.001484 21 22 23 24 25 21 C 0.000000 22 C 6.830712 0.000000 23 C 4.713277 8.823542 0.000000 24 C 7.818327 2.537808 9.737753 0.000000 25 C 2.087148 7.641075 5.230791 7.970724 0.000000 26 C 8.920335 3.035058 11.051908 1.402920 9.145881 27 C 7.923420 3.766474 9.658451 1.403103 7.717959 28 C 9.957862 4.416215 12.139351 2.424543 9.970048 29 C 9.072424 4.950279 10.880212 2.424686 8.673420 30 C 10.029751 5.215511 12.065440 2.799969 9.758387 31 C 11.260132 6.621136 13.324679 4.229245 10.837719 32 H 4.794897 4.235905 4.841692 5.688583 5.922455 33 H 3.252312 3.764001 6.105042 4.581006 3.887745 34 H 2.648840 4.459000 5.152834 5.927870 4.131733 35 H 6.298158 4.864074 5.739737 4.855243 6.446982 36 H 5.964765 5.804019 4.337186 6.371947 6.411066 37 H 6.875256 4.702407 5.954198 5.378643 7.495231 38 H 3.676624 5.578206 5.086610 5.515099 3.138983 39 H 4.574667 7.201986 3.376876 7.304584 4.135286 40 H 4.613111 8.512968 2.163370 9.950879 5.907754 41 H 5.540992 9.384050 2.145529 9.744884 5.232785 42 H 1.080803 6.891022 4.800342 8.200969 3.147110 43 H 7.559882 1.081076 9.794729 2.946563 8.434038 44 H 3.132079 8.475612 5.778728 8.555604 1.081067 45 H 9.112087 2.745443 11.316604 2.163505 9.562831 46 H 7.258014 4.022590 8.734333 2.146582 6.942447 47 H 10.846256 5.084090 13.141192 3.409979 10.917763 48 H 9.366238 5.891444 11.014545 3.410212 8.734990 26 27 28 29 30 26 C 0.000000 27 C 2.417310 0.000000 28 C 1.385823 2.791797 0.000000 29 C 2.791252 1.386419 2.428848 0.000000 30 C 2.412093 2.412271 1.402847 1.402017 0.000000 31 C 3.718010 3.719397 2.451930 2.453042 1.429277 32 H 6.812588 6.128016 8.077133 7.506292 8.384051 33 H 5.693203 4.836737 6.776686 6.072450 6.942701 34 H 6.976625 6.361877 8.190170 7.671660 8.499856 35 H 6.175332 4.653187 7.112508 5.833068 6.969303 36 H 7.656812 6.333612 8.709303 7.566450 8.673484 37 H 6.515330 5.584449 7.612963 6.829082 7.753535 38 H 6.857926 5.123677 7.696721 6.194457 7.411656 39 H 8.699420 6.870784 9.568522 7.934459 9.232112 40 H 11.136143 10.171301 12.359217 11.493841 12.526940 41 H 11.131805 9.360304 12.045801 10.422827 11.726871 42 H 9.237987 8.468719 10.358535 9.676559 10.561001 43 H 2.933900 4.309068 4.265574 5.311047 5.296127 44 H 9.733119 8.152120 10.448552 8.987949 10.110177 45 H 1.085593 3.406021 2.134644 3.876699 3.391100 46 H 3.395080 1.084922 3.876594 2.151523 3.401149 47 H 2.150560 3.877059 1.085304 3.410454 2.157952 48 H 3.876608 2.151009 3.410567 1.085383 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783048 0.000000 33 H 8.254642 3.315348 0.000000 34 H 9.860779 2.586441 1.779265 0.000000 35 H 8.209370 3.061825 4.262409 4.716043 0.000000 36 H 9.948345 2.505678 4.735638 4.530774 1.776280 37 H 9.060778 2.487787 4.900116 4.856853 1.774643 38 H 8.573437 4.032771 2.551172 3.470954 3.471062 39 H 10.371539 4.285170 4.506286 4.628266 3.475737 40 H 13.875895 4.519569 6.127159 4.670005 6.483477 41 H 12.857512 5.783647 6.574164 6.173598 5.530102 42 H 11.839842 4.720013 3.649079 2.548048 6.703324 43 H 6.631030 5.175649 4.582623 5.224864 5.926602 44 H 11.094219 6.855915 4.776541 5.183205 7.044414 45 H 4.584413 6.847186 5.922674 7.009998 6.633032 46 H 4.601480 5.550449 4.326289 5.843791 3.811922 47 H 2.671094 8.960806 7.679785 9.041379 8.127876 48 H 2.672997 8.033543 6.550779 8.194052 6.060893 36 37 38 39 40 36 H 0.000000 37 H 1.775167 0.000000 38 H 3.967981 4.812823 0.000000 39 H 3.090658 4.641303 2.413388 0.000000 40 H 5.004398 6.210162 6.009044 4.953677 0.000000 41 H 4.483203 6.254527 4.749504 2.504924 4.301244 42 H 6.199725 7.013102 4.499754 5.237590 4.204417 43 H 6.850960 5.680265 6.555565 8.257405 9.354971 44 H 7.085537 8.241611 3.658998 4.495694 6.697871 45 H 7.965894 6.712848 7.402257 9.220437 11.195514 46 H 5.504611 4.984792 4.192218 5.839762 9.393648 47 H 9.694940 8.520922 8.736322 10.632360 13.276201 48 H 7.813773 7.251160 6.270646 7.896785 11.818046 41 42 43 44 45 41 H 0.000000 42 H 6.004170 0.000000 43 H 10.426645 7.554052 0.000000 44 H 5.441101 4.163729 9.271200 0.000000 45 H 11.588549 9.308296 2.291723 10.232367 0.000000 46 H 8.329049 7.866772 4.770962 7.348551 4.296617 47 H 13.103910 11.202241 4.726148 11.405169 2.462582 48 H 10.348391 10.060937 6.330260 8.927758 4.962019 46 47 48 46 H 0.000000 47 H 4.961878 0.000000 48 H 2.488705 4.303944 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864730 0.0631253 0.0603649 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3565678566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3022241833 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= -0.000002 0.000008 0.000005 Rot= 1.000000 -0.000006 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2124. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3487 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2124. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2616 2156. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 5 cycles NFock= 5 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 -0.000001011 -0.000001307 -0.000003644 2 9 0.000000619 0.000000231 0.000000523 3 9 -0.000003800 0.000000419 -0.000000019 4 8 0.000000492 0.000000598 -0.000001717 5 7 -0.000000733 0.000004723 0.000007469 6 7 -0.000002529 0.000000122 0.000005175 7 7 0.000001309 -0.000002073 -0.000002610 8 7 0.000004169 0.000000389 0.000001686 9 7 -0.000005060 -0.000005114 0.000000267 10 6 -0.000002989 -0.000002238 0.000004559 11 6 0.000003262 0.000004751 -0.000003859 12 6 0.000001485 0.000000449 -0.000002931 13 6 -0.000001445 0.000001017 -0.000003743 14 6 -0.000001764 -0.000002698 -0.000000581 15 6 0.000001157 0.000000135 0.000001459 16 6 0.000001378 -0.000000697 0.000003510 17 6 0.000001246 0.000001261 0.000001105 18 6 -0.000000288 -0.000000149 -0.000000136 19 6 -0.000003611 0.000000537 -0.000002055 20 6 -0.000004497 -0.000000403 0.000000517 21 6 0.000000379 -0.000006284 -0.000003687 22 6 0.000001671 -0.000001588 -0.000000963 23 6 0.000007063 0.000002240 0.000002109 24 6 0.000001783 -0.000002252 -0.000001272 25 6 -0.000000913 -0.000000262 0.000003911 26 6 0.000002401 0.000002199 -0.000003731 27 6 0.000000346 0.000000898 -0.000001920 28 6 -0.000006399 -0.000002820 -0.000000573 29 6 0.000000533 -0.000001820 0.000002199 30 6 -0.000000890 -0.000002640 -0.000002638 31 6 0.000006379 0.000008835 -0.000002774 32 1 -0.000000070 -0.000001140 0.000002416 33 1 0.000000495 0.000000278 -0.000000278 34 1 -0.000001464 -0.000001077 -0.000000101 35 1 -0.000000399 0.000001053 0.000000141 36 1 -0.000000577 0.000000012 -0.000001089 37 1 -0.000000470 -0.000000149 -0.000002026 38 1 0.000001308 0.000002182 0.000000598 39 1 0.000000087 0.000001176 0.000001243 40 1 0.000001187 0.000000012 0.000001521 41 1 -0.000000267 0.000001392 0.000000823 42 1 -0.000001129 0.000001114 0.000002188 43 1 0.000001575 -0.000000917 -0.000000955 44 1 -0.000000641 0.000000915 0.000002059 45 1 0.000000487 -0.000001479 0.000001129 46 1 -0.000000162 0.000000542 -0.000001376 47 1 0.000001016 -0.000001151 -0.000000123 48 1 -0.000000720 0.000000776 -0.000001808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008835 RMS 0.000002431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006201 RMS 0.000001245 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= -3.21D-09 DEPred=-3.87D-09 R= 8.30D-01 Trust test= 8.30D-01 RLast= 5.57D-04 DXMaxT set to 2.01D-01 ITU= 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00210 0.00366 0.00469 0.00559 0.00729 Eigenvalues --- 0.00962 0.01008 0.01322 0.01508 0.01692 Eigenvalues --- 0.01746 0.01813 0.01858 0.01992 0.02047 Eigenvalues --- 0.02060 0.02122 0.02130 0.02166 0.02168 Eigenvalues --- 0.02171 0.02178 0.02197 0.02200 0.02202 Eigenvalues --- 0.02222 0.02236 0.02243 0.02250 0.02261 Eigenvalues --- 0.02423 0.02447 0.02503 0.02552 0.02712 Eigenvalues --- 0.03411 0.04038 0.04894 0.05239 0.05599 Eigenvalues --- 0.05653 0.05700 0.05896 0.06257 0.06668 Eigenvalues --- 0.06903 0.07943 0.08333 0.09217 0.12710 Eigenvalues --- 0.14670 0.15711 0.15955 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16008 Eigenvalues --- 0.16045 0.16071 0.16276 0.16482 0.17003 Eigenvalues --- 0.17290 0.19193 0.20513 0.21964 0.22334 Eigenvalues --- 0.22728 0.23130 0.23429 0.23930 0.24168 Eigenvalues --- 0.24397 0.24676 0.24811 0.25001 0.25048 Eigenvalues --- 0.25062 0.25198 0.25854 0.26279 0.27379 Eigenvalues --- 0.27573 0.29093 0.29338 0.29820 0.31565 Eigenvalues --- 0.32342 0.33233 0.34154 0.34296 0.34448 Eigenvalues --- 0.34451 0.34534 0.34709 0.34792 0.35330 Eigenvalues --- 0.35342 0.35392 0.35430 0.35460 0.35550 Eigenvalues --- 0.35562 0.35890 0.35906 0.36041 0.36195 Eigenvalues --- 0.36981 0.41232 0.41538 0.41956 0.42650 Eigenvalues --- 0.42836 0.44125 0.44931 0.45517 0.46070 Eigenvalues --- 0.46531 0.46760 0.47139 0.47395 0.47633 Eigenvalues --- 0.47981 0.48630 0.49043 0.49740 0.52278 Eigenvalues --- 0.52894 0.53633 0.55838 0.56202 0.60519 Eigenvalues --- 0.62354 0.65565 1.26976 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.33912522D-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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10183992D-03 Quartic linear search produced a step of -0.15069. Iteration 1 RMS(Cart)= 0.00011296 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30850 -0.00000 -0.00000 0.00001 0.00000 3.30850 R2 3.23878 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 -0.00000 0.00000 0.00000 2.56084 R4 2.53438 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65941 0.00000 0.00000 0.00000 0.00000 2.65941 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55201 0.00000 0.00000 0.00000 0.00000 2.55201 R8 2.72855 -0.00000 -0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44936 -0.00000 0.00000 -0.00001 -0.00001 2.44935 R11 2.59875 -0.00000 -0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55698 -0.00000 -0.00000 -0.00000 -0.00000 2.55698 R15 2.19798 -0.00001 0.00000 -0.00000 -0.00000 2.19797 R16 2.94196 0.00000 -0.00000 0.00001 0.00001 2.94197 R17 2.92834 -0.00000 -0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 -0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 -0.00000 0.00001 0.00000 2.89060 R20 2.83886 0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 0.00000 -0.00000 0.00000 0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 -0.00001 -0.00000 2.63588 R25 2.63764 -0.00000 -0.00000 0.00000 0.00000 2.63764 R26 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06594 0.00000 -0.00000 0.00000 0.00000 2.06595 R28 2.06574 -0.00000 -0.00000 0.00000 0.00000 2.06574 R29 2.61837 0.00000 -0.00000 0.00000 0.00000 2.61837 R30 2.62990 0.00000 0.00000 -0.00000 0.00000 2.62990 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59495 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00001 -0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62289 -0.00000 -0.00000 0.00000 0.00000 2.62289 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R38 2.04242 0.00000 -0.00000 0.00000 0.00000 2.04242 R39 2.04294 0.00000 -0.00000 0.00000 0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65113 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 0.00000 -0.00000 -0.00000 -0.00000 2.04292 R43 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61882 R44 2.05147 0.00000 -0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 -0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 0.00000 -0.00000 0.00000 0.00000 2.05021 R47 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64943 -0.00000 0.00000 -0.00000 -0.00000 2.64943 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70094 0.00000 -0.00000 0.00001 0.00001 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86149 0.00000 -0.00000 0.00002 0.00001 1.86150 A3 2.09061 -0.00000 0.00000 -0.00002 -0.00001 2.09060 A4 1.91176 0.00000 -0.00000 0.00000 0.00000 1.91176 A5 2.26833 0.00000 -0.00000 0.00001 0.00000 2.26833 A6 1.95701 0.00000 -0.00000 0.00001 0.00001 1.95702 A7 1.78986 -0.00000 -0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 0.00000 -0.00000 0.00000 0.00000 1.78952 A9 1.87889 -0.00000 -0.00000 0.00001 0.00001 1.87889 A10 1.90029 0.00000 -0.00000 0.00001 0.00001 1.90030 A11 1.93689 0.00000 -0.00000 0.00000 0.00000 1.93690 A12 1.92265 0.00000 0.00000 -0.00001 -0.00001 1.92264 A13 1.90724 0.00000 0.00000 0.00000 0.00000 1.90724 A14 1.91758 -0.00000 -0.00000 -0.00001 -0.00001 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94452 0.00000 0.00000 -0.00000 -0.00000 1.94452 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85755 A18 1.92505 0.00000 -0.00000 0.00001 0.00001 1.92505 A19 1.91038 -0.00000 -0.00000 0.00000 0.00000 1.91038 A20 1.88473 -0.00000 -0.00000 -0.00001 -0.00001 1.88472 A21 1.91835 -0.00000 -0.00000 0.00001 0.00000 1.91835 A22 1.90273 0.00000 0.00000 -0.00000 -0.00000 1.90273 A23 1.88349 0.00000 0.00000 -0.00000 -0.00000 1.88349 A24 1.89622 0.00000 -0.00000 0.00001 0.00001 1.89623 A25 1.95502 -0.00000 0.00000 -0.00001 -0.00001 1.95501 A26 1.90747 0.00000 0.00000 0.00000 0.00000 1.90748 A27 2.14425 -0.00000 -0.00000 -0.00000 -0.00000 2.14425 A28 2.10457 0.00000 0.00000 0.00000 0.00000 2.10457 A29 2.03435 0.00000 0.00000 -0.00000 0.00000 2.03435 A30 1.91944 -0.00000 0.00000 -0.00001 -0.00001 1.91943 A31 1.92873 0.00000 -0.00000 0.00001 0.00001 1.92874 A32 1.92367 0.00000 -0.00000 0.00001 0.00001 1.92368 A33 1.89949 0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89485 -0.00000 0.00000 -0.00000 -0.00000 1.89485 A36 1.98368 -0.00000 0.00000 -0.00001 -0.00000 1.98367 A37 2.12172 0.00000 0.00000 -0.00000 -0.00000 2.12172 A38 2.17768 -0.00000 -0.00000 0.00001 0.00001 2.17768 A39 2.08185 0.00000 -0.00000 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1.92199 A58 2.11025 0.00000 0.00000 0.00000 0.00000 2.11026 A59 2.25087 -0.00000 0.00000 -0.00001 -0.00000 2.25087 A60 2.06926 -0.00000 -0.00000 0.00000 0.00000 2.06927 A61 2.08616 -0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12776 0.00000 0.00000 0.00000 0.00000 2.12776 A63 2.12607 -0.00000 -0.00000 -0.00000 -0.00000 2.12606 A64 2.08079 0.00000 -0.00000 0.00000 0.00000 2.08080 A65 2.07632 -0.00000 0.00000 -0.00000 -0.00000 2.07632 A66 2.00532 0.00000 0.00000 0.00000 0.00000 2.00532 A67 2.12209 0.00000 -0.00000 0.00001 0.00000 2.12209 A68 2.15575 -0.00000 -0.00000 -0.00001 -0.00001 2.15575 A69 2.10797 -0.00000 -0.00000 -0.00000 -0.00000 2.10796 A70 2.09859 0.00000 -0.00000 0.00000 0.00000 2.09859 A71 2.07654 -0.00000 0.00000 -0.00000 -0.00000 2.07654 A72 2.10719 -0.00000 -0.00000 0.00000 0.00000 2.10719 A73 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10428 -0.00000 0.00000 -0.00000 -0.00000 2.10428 A75 2.09013 0.00000 -0.00000 0.00000 0.00000 2.09013 A76 2.10305 -0.00000 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-0.00000 -0.00189 D118 -3.14052 -0.00000 -0.00000 -0.00001 -0.00001 -3.14052 D119 3.13302 0.00000 -0.00000 0.00001 0.00000 3.13302 D120 -0.00561 -0.00000 -0.00000 0.00000 -0.00000 -0.00561 D121 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D122 -3.14119 0.00000 0.00000 0.00001 0.00001 -3.14119 D123 -3.14024 -0.00000 0.00000 -0.00001 -0.00000 -3.14024 D124 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000628 0.000006 NO RMS Displacement 0.000113 0.000004 NO Predicted change in Energy=-1.426415D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748917 -1.664034 2.622843 2 9 0 -3.555890 -0.969092 1.768326 3 9 0 -6.961764 -0.893229 -1.449395 4 8 0 -0.770958 0.251652 -1.224629 5 7 0 -2.109283 1.983809 0.749135 6 7 0 1.548973 -1.080074 0.259541 7 7 0 -1.833076 2.689732 -0.368514 8 7 0 -3.694891 3.487613 0.625730 9 7 0 8.590636 0.979759 -1.725830 10 6 0 -1.492876 -0.226039 -0.115061 11 6 0 -0.877913 -1.596571 0.293787 12 6 0 -1.355204 0.789189 1.047540 13 6 0 -2.971501 -0.419469 -0.464924 14 6 0 -0.803435 -2.546239 -0.903035 15 6 0 0.481921 -1.425873 0.909006 16 6 0 -3.932439 -0.776931 0.480815 17 6 0 -3.422322 -0.231725 -1.772482 18 6 0 2.645826 -0.977106 1.082638 19 6 0 -5.275399 -0.941893 0.182350 20 6 0 -4.759765 -0.387546 -2.124259 21 6 0 -3.227363 2.461668 1.316859 22 6 0 2.399108 -1.255892 2.404400 23 6 0 -5.667077 -0.740018 -1.134806 24 6 0 3.931068 -0.573810 0.499578 25 6 0 -2.812169 3.580305 -0.395580 26 6 0 5.129908 -0.655854 1.223617 27 6 0 3.964126 -0.089409 -0.816842 28 6 0 6.329569 -0.256113 0.656587 29 6 0 5.159006 0.311551 -1.394467 30 6 0 6.349648 0.231926 -0.658477 31 6 0 7.584969 0.644032 -1.247538 32 1 0 -1.542610 -2.019786 1.054536 33 1 0 -0.300537 1.052294 1.158515 34 1 0 -1.726100 0.385185 1.988294 35 1 0 -0.126054 -2.143052 -1.657095 36 1 0 -1.792315 -2.676706 -1.350576 37 1 0 -0.432822 -3.524695 -0.586436 38 1 0 -0.969699 1.204804 -1.298568 39 1 0 -2.689603 0.037695 -2.525172 40 1 0 -5.988806 -1.215394 0.951025 41 1 0 -5.101209 -0.239919 -3.143038 42 1 0 -3.649801 2.040253 2.218022 43 1 0 3.081107 -1.232640 3.242888 44 1 0 -2.880897 4.322675 -1.178440 45 1 0 5.131458 -1.047692 2.236028 46 1 0 3.035107 -0.031501 -1.374183 47 1 0 7.254644 -0.323621 1.220115 48 1 0 5.179383 0.688599 -2.412051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443479 0.000000 3 F 8.753963 4.686093 0.000000 4 O 4.558829 4.266596 6.299790 0.000000 5 N 4.998684 3.442535 6.054540 2.947410 0.000000 6 N 2.562478 5.324319 8.682627 3.059140 4.796865 7 N 5.879641 4.573966 6.348965 2.793790 1.350465 8 N 7.090511 4.602941 5.845544 4.737579 2.188792 9 N 9.348431 12.788481 15.667216 9.403233 11.028229 10 C 3.819632 2.890554 5.668714 1.407301 2.451575 11 C 2.841766 3.120826 6.367622 2.394359 3.813493 12 C 3.595443 2.907594 6.363861 2.406874 1.443883 13 C 4.992470 2.372973 4.137128 2.422797 2.827208 14 C 3.952202 4.147236 6.399685 2.816500 4.995622 15 C 1.750785 4.153432 7.826507 2.989347 4.285537 16 C 5.224014 1.355138 3.593891 3.736507 3.319274 17 C 6.226526 3.619237 3.615194 2.750186 3.604333 18 C 2.538182 6.239513 9.935996 4.302063 5.611533 19 C 6.539869 2.339396 2.347080 4.867662 4.348020 20 C 7.383088 4.115791 2.357956 4.138658 4.572174 21 C 5.876888 3.475898 5.731776 4.168604 1.341925 22 C 1.713892 5.995735 10.129619 5.048947 5.793198 23 C 7.492577 3.596910 1.341140 4.996344 4.860696 24 C 3.977804 7.603979 11.070425 5.075759 6.564261 25 C 7.021061 5.092409 6.192106 3.991716 2.086437 26 C 4.708221 8.708497 12.385874 6.452728 7.720028 27 C 4.964720 8.000474 10.973665 4.764833 6.605816 28 C 6.082111 9.973294 13.472216 7.363035 8.731554 29 C 6.284155 9.359099 12.180623 5.932699 7.760122 30 C 6.762390 10.268958 13.382272 7.143105 8.752369 31 C 8.187712 11.654027 14.629127 8.365166 9.988004 32 H 2.799507 2.380493 6.075034 3.308999 4.055016 33 H 3.259455 3.880102 7.413379 2.557675 2.075300 34 H 3.275310 2.287047 6.392514 3.354550 2.058627 35 H 4.394645 4.987531 6.952131 2.517446 5.172438 36 H 4.824046 3.969092 5.469347 3.103919 5.121489 37 H 3.893333 4.672212 7.091995 3.844792 5.910828 38 H 5.153769 4.562899 6.350538 0.976454 2.469532 39 H 6.420386 4.494241 4.502808 2.327743 3.852950 40 H 6.956520 2.578319 2.610067 5.840516 5.032531 41 H 8.336514 5.200115 2.599405 4.761618 5.389397 42 H 5.764923 3.044208 5.746683 4.831012 2.129322 43 H 2.451462 6.803934 11.090175 6.082783 6.595794 44 H 7.966554 6.094411 6.628164 4.585543 3.127495 45 H 4.442540 8.700283 12.643268 6.964407 7.989316 46 H 4.885493 7.361772 10.034225 3.819512 5.919011 47 H 6.788876 10.843653 14.476084 8.409400 9.655526 48 H 7.107325 9.824891 12.281545 6.083376 8.049554 6 7 8 9 10 6 N 0.000000 7 N 5.103346 0.000000 8 N 6.963904 2.256433 0.000000 9 N 7.600634 10.649887 12.757481 0.000000 10 C 3.181595 2.946472 4.380508 10.282303 0.000000 11 C 2.481475 4.441100 5.821896 10.018471 1.556822 12 C 3.542503 2.417775 3.596325 10.327034 1.549607 13 C 4.625574 3.312467 4.120450 11.714553 1.531715 14 C 3.005835 5.362953 6.863309 10.067683 2.545498 15 C 1.296141 4.891776 6.455102 8.858933 2.527477 16 C 5.494245 4.140826 4.273613 12.836769 2.570995 17 C 5.437148 3.609950 4.433869 12.073981 2.543587 18 C 1.375201 5.967588 7.768344 6.859853 4.373493 19 C 6.826207 5.034059 4.723889 14.128016 3.861137 20 C 6.779548 4.595410 4.869626 13.426150 3.838688 21 C 6.039473 2.199212 1.322424 12.293051 3.504655 22 C 2.313885 6.416259 7.924728 7.771227 4.749297 23 C 7.357392 5.200957 4.986168 14.373215 4.327586 24 C 2.447100 6.680542 8.640967 5.392365 5.469725 25 C 6.416220 1.323811 1.353094 11.770997 4.038252 26 C 3.732627 7.887393 9.767439 4.832298 6.770382 27 C 2.823647 6.444546 8.575350 4.834664 5.503639 28 C 4.867305 8.738284 10.700758 3.509376 7.860470 29 C 4.207696 7.456376 9.620814 3.511750 6.795103 30 C 5.060690 8.548793 10.636796 2.592397 7.874657 31 C 6.455779 9.677662 11.782628 1.163118 9.189494 32 H 3.327606 4.928387 5.928544 10.927506 2.141952 33 H 2.962403 2.713244 4.211446 9.347602 2.162823 34 H 3.982671 3.298019 3.918900 10.981042 2.202747 35 H 2.758465 5.284899 7.046437 9.259447 2.814428 36 H 4.038058 5.455709 6.747178 11.014365 2.760784 37 H 3.258736 6.373955 7.828340 10.149440 3.496718 38 H 3.740599 1.953314 4.042377 9.572524 1.929174 39 H 5.193222 3.523935 4.779197 11.347697 2.703765 40 H 7.570639 5.853315 5.242723 14.984805 4.725330 41 H 7.517201 5.192450 5.484144 13.818926 4.710509 42 H 6.371761 3.226837 2.152273 12.903756 3.902779 43 H 3.357242 7.250960 8.662820 7.741949 5.762846 44 H 7.133108 2.102478 2.148242 11.961220 4.873210 45 H 4.091668 8.322061 10.053182 5.636736 7.077043 46 H 2.444822 5.667070 7.853450 5.657756 4.703814 47 H 5.835205 9.705189 11.609096 3.487444 8.849369 48 H 4.842054 7.573319 9.788531 3.491750 7.115601 11 12 13 14 15 11 C 0.000000 12 C 2.547116 0.000000 13 C 2.518794 2.522065 0.000000 14 C 1.529640 3.903110 3.068485 0.000000 15 C 1.502258 2.881097 3.850540 2.488141 0.000000 16 C 3.168109 3.068557 1.394848 3.851773 4.482303 17 C 3.550533 3.642494 1.395778 3.601594 4.884616 18 C 3.663709 4.373703 5.853228 4.278139 2.216761 19 C 4.447348 4.371856 2.449456 4.873443 5.823143 20 C 4.730483 4.799588 2.439734 4.669464 6.144436 21 C 4.799572 2.524816 3.397229 5.990199 5.388702 22 C 3.912751 4.485341 6.146223 4.781255 2.437356 23 C 5.070567 5.068861 2.796001 5.193377 6.515960 24 C 4.920842 5.486593 6.971337 5.317266 3.576347 25 C 5.569257 3.463477 4.003547 6.467385 6.133090 26 C 6.151703 6.646490 8.278882 6.580332 4.721832 27 C 5.191376 5.704659 6.952389 5.364055 4.109798 28 C 7.340044 7.765387 9.369865 7.652244 5.968839 29 C 6.552521 6.973269 8.216057 6.630172 5.495431 30 C 7.515840 7.911118 9.345887 7.677539 6.295675 31 C 8.889115 9.231205 10.638730 8.981194 7.706392 32 H 1.095295 2.815227 2.628974 2.157688 2.114861 33 H 2.845628 1.092640 3.454806 4.177599 2.610710 34 H 2.741921 1.088946 2.866491 4.219519 3.052892 35 H 2.160989 4.174193 3.533918 1.090877 2.732919 36 H 2.169505 4.237269 2.696290 1.093251 3.441284 37 H 2.165770 4.704280 4.012740 1.093144 2.734621 38 H 3.223619 2.413622 2.709324 3.775501 3.728410 39 H 3.728213 3.887111 2.129105 3.586875 4.898385 40 H 5.167057 5.049548 3.426738 5.665400 6.474286 41 H 5.611461 5.714241 3.426396 5.367270 6.999777 42 H 4.961102 2.863628 3.702502 6.235279 5.549656 43 H 4.950100 5.346794 7.144451 5.831285 3.498588 44 H 6.420036 4.446150 4.796378 7.181481 6.979382 45 H 6.339251 6.845686 8.564330 6.879121 4.849969 46 H 4.532471 5.080660 6.087414 4.613057 3.698106 47 H 8.283537 8.683180 10.364487 8.624410 6.868882 48 H 7.016723 7.394574 8.453167 6.966737 6.129157 16 17 18 19 20 16 C 0.000000 17 C 2.373777 0.000000 18 C 6.608769 6.747571 0.000000 19 C 1.385582 2.785607 7.972300 0.000000 20 C 2.760888 1.391684 8.091635 2.427679 0.000000 21 C 3.418278 4.103219 6.809873 4.131077 4.723090 22 C 6.634611 7.237700 1.373189 7.995884 8.515412 23 C 2.370773 2.388287 8.606836 1.388908 1.387972 24 C 7.866152 7.704000 1.467805 9.219282 9.080187 25 C 4.583512 4.098746 7.262564 5.181871 4.746084 26 C 9.093544 9.071776 2.508733 10.461189 10.444420 27 C 8.031957 7.449370 2.476680 9.332414 8.826353 28 C 10.276719 10.049892 3.777739 11.634882 11.433447 29 C 9.346435 8.606813 3.756695 10.627055 9.970124 30 C 10.394089 9.846185 4.267498 11.714374 11.222804 31 C 11.732733 11.054545 5.696748 13.036442 12.418746 32 H 2.754110 3.836992 4.316360 3.981994 4.808226 33 H 4.122626 4.470457 3.578447 5.447837 5.721404 34 H 2.913921 4.171473 4.667953 4.197630 5.168495 35 H 4.574441 3.812068 4.068032 5.598401 4.977080 36 H 3.397538 2.968646 5.339126 4.182261 3.826826 37 H 4.575647 4.602984 4.330600 5.541881 5.561388 38 H 3.983881 2.881591 4.847979 5.033933 4.193083 39 H 3.353240 1.084438 6.520193 3.869963 2.151077 40 H 2.154529 3.869359 8.638922 1.083796 3.413685 41 H 3.845350 2.167292 8.855300 3.403133 1.084567 42 H 3.321791 4.597581 7.073081 3.959764 5.097218 43 H 7.551592 8.273473 2.218434 8.904079 9.539378 44 H 5.464874 4.624780 7.984035 5.941471 5.158576 45 H 9.236249 9.481619 2.741105 10.608085 10.829783 46 H 7.248681 6.472798 2.661142 8.503889 7.838968 47 H 11.220645 11.088809 4.656946 12.588138 12.471366 48 H 9.671699 8.674409 4.626698 10.894581 10.001379 21 22 23 24 25 21 C 0.000000 22 C 6.830824 0.000000 23 C 4.713137 8.823573 0.000000 24 C 7.818261 2.537811 9.737721 0.000000 25 C 2.087147 7.641079 5.230884 7.970522 0.000000 26 C 8.920292 3.035056 11.051883 1.402919 9.145678 27 C 7.923269 3.766479 9.658388 1.403104 7.717670 28 C 9.957772 4.416212 12.139306 2.424539 9.969781 29 C 9.072237 4.950284 10.880133 2.424687 8.673071 30 C 10.029598 5.215514 12.065373 2.799971 9.758055 31 C 11.259949 6.621142 13.324602 4.229249 10.837343 32 H 4.794855 4.235895 4.841720 5.688582 5.922469 33 H 3.252340 3.764045 6.105035 4.580927 3.887717 34 H 2.648848 4.459104 5.152779 5.927857 4.131731 35 H 6.298092 4.864076 5.739705 4.855306 6.446972 36 H 5.964684 5.804014 4.337176 6.371997 6.411108 37 H 6.875211 4.702382 5.954205 5.378725 7.495248 38 H 3.676577 5.578159 5.086699 5.514917 3.138963 39 H 4.574499 7.202015 3.376878 7.304542 4.135248 40 H 4.613046 8.512992 2.163373 9.950846 5.907885 41 H 5.540808 9.384083 2.145530 9.744853 5.232814 42 H 1.080804 6.891197 4.800080 8.200972 3.147110 43 H 7.560046 1.081076 9.794774 2.946564 8.434073 44 H 3.132077 8.475588 5.778889 8.555359 1.081067 45 H 9.112100 2.745438 11.316604 2.163506 9.562684 46 H 7.257832 4.022601 8.734260 2.146585 6.942150 47 H 10.846182 5.084082 13.141153 3.409975 10.917501 48 H 9.365998 5.891450 11.014445 3.410213 8.734588 26 27 28 29 30 26 C 0.000000 27 C 2.417308 0.000000 28 C 1.385821 2.791792 0.000000 29 C 2.791251 1.386419 2.428844 0.000000 30 C 2.412094 2.412271 1.402847 1.402016 0.000000 31 C 3.718014 3.719400 2.451935 2.453044 1.429280 32 H 6.812591 6.128014 8.077135 7.506291 8.384054 33 H 5.693131 4.836618 6.776590 6.072317 6.942581 34 H 6.976628 6.361816 8.190147 7.671583 8.499800 35 H 6.175386 4.653284 7.112575 5.833173 6.969396 36 H 7.656859 6.333687 8.709361 7.566536 8.673563 37 H 6.515406 5.584571 7.613059 6.829220 7.753663 38 H 6.857745 5.123444 7.696507 6.194201 7.411413 39 H 8.699378 6.870710 9.568457 7.934366 9.232028 40 H 11.136121 10.171237 12.359178 11.493764 12.526878 41 H 11.131776 9.360242 12.045750 10.422746 11.726798 42 H 9.238026 8.468633 10.358532 9.676444 10.560931 43 H 2.933893 4.309073 4.265567 5.311050 5.296127 44 H 9.732863 8.151784 10.448220 8.987537 10.109775 45 H 1.085595 3.406022 2.134643 3.876699 3.391102 46 H 3.395080 1.084923 3.876591 2.151521 3.401148 47 H 2.150557 3.877056 1.085304 3.410452 2.157953 48 H 3.876607 2.151008 3.410564 1.085384 2.157102 31 32 33 34 35 31 C 0.000000 32 H 9.783055 0.000000 33 H 8.254513 3.315302 0.000000 34 H 9.860711 2.586398 1.779269 0.000000 35 H 8.209473 3.061824 4.262433 4.716035 0.000000 36 H 9.948436 2.505686 4.735649 4.530741 1.776279 37 H 9.060923 2.487804 4.900120 4.856847 1.774642 38 H 8.573180 4.032779 2.551136 3.470934 3.471082 39 H 10.371443 4.285223 4.506284 4.628225 3.475773 40 H 13.875825 4.519560 6.127142 4.669951 6.483417 41 H 12.857426 5.783700 6.574163 6.173547 5.530109 42 H 11.839746 4.719943 3.649135 2.548068 6.703235 43 H 6.631033 5.175639 4.582691 5.224998 5.926598 44 H 11.093761 6.855946 4.776506 5.183203 7.044423 45 H 4.584417 6.847194 5.922630 7.010036 6.633072 46 H 4.601481 5.550446 4.326164 5.843712 3.812037 47 H 2.671101 8.960808 7.679694 9.041364 8.127938 48 H 2.672998 8.033540 6.550629 8.193949 6.061012 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968062 4.812850 0.000000 39 H 3.090756 4.641376 2.413456 0.000000 40 H 5.004331 6.210121 6.009115 4.953677 0.000000 41 H 4.483261 6.254582 4.749596 2.504929 4.301247 42 H 6.199584 7.013029 4.499703 5.237376 4.204220 43 H 6.850947 5.680224 6.555531 8.257443 9.355013 44 H 7.085617 8.241647 3.658993 4.495702 6.698054 45 H 7.965930 6.712902 7.402109 9.220417 11.195518 46 H 5.504695 4.984926 4.191973 5.839681 9.393572 47 H 9.694995 8.521012 8.736113 10.632299 13.276168 48 H 7.813871 7.251315 6.270369 7.896671 11.817949 41 42 43 44 45 41 H 0.000000 42 H 6.003893 0.000000 43 H 10.426689 7.554290 0.000000 44 H 5.441204 4.163726 9.271200 0.000000 45 H 11.588542 9.308396 2.291705 10.232168 0.000000 46 H 8.328981 7.866644 4.770974 7.348215 4.296621 47 H 13.103863 11.202260 4.726133 11.404838 2.462576 48 H 10.348288 10.060767 6.330265 8.927285 4.962020 46 47 48 46 H 0.000000 47 H 4.961876 0.000000 48 H 2.488701 4.303944 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864671 0.0631267 0.0603652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3593402453 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3049964908 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= 0.000009 -0.000001 -0.000005 Rot= 1.000000 -0.000003 -0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 619. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3147 2866. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1114. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2484 984. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 5 cycles NFock= 5 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 -0.000001031 -0.000000687 -0.000003244 2 9 -0.000000534 -0.000000237 -0.000000283 3 9 -0.000002643 0.000000558 0.000000527 4 8 -0.000000015 0.000000234 -0.000001740 5 7 -0.000000666 -0.000000744 0.000002794 6 7 0.000000780 0.000000445 0.000001787 7 7 0.000002914 0.000001996 0.000000614 8 7 0.000001164 -0.000001147 -0.000000743 9 7 -0.000002430 -0.000001223 -0.000000158 10 6 -0.000001527 -0.000003255 0.000004848 11 6 0.000000542 0.000004171 -0.000004007 12 6 0.000000448 -0.000000423 -0.000000958 13 6 0.000000181 0.000001864 -0.000004871 14 6 -0.000000800 -0.000001823 -0.000000740 15 6 0.000000914 -0.000000919 0.000003618 16 6 -0.000000589 -0.000000765 0.000004525 17 6 0.000001381 0.000001068 0.000001595 18 6 -0.000002461 -0.000000314 -0.000001849 19 6 -0.000000934 0.000000394 0.000000164 20 6 -0.000003924 0.000000247 0.000001079 21 6 0.000003334 -0.000001716 0.000001756 22 6 0.000001721 -0.000001930 -0.000000094 23 6 0.000005116 0.000001831 -0.000000064 24 6 0.000000686 -0.000000660 -0.000001110 25 6 -0.000002603 0.000000496 0.000002232 26 6 0.000002402 0.000000726 -0.000001901 27 6 -0.000000490 0.000000041 -0.000002482 28 6 -0.000003461 -0.000001956 0.000000139 29 6 0.000000494 -0.000000886 0.000001350 30 6 0.000000161 0.000000007 -0.000002323 31 6 0.000002223 0.000001492 -0.000002157 32 1 0.000000116 -0.000000817 0.000000923 33 1 -0.000000316 0.000000293 -0.000000265 34 1 -0.000000527 -0.000001017 0.000000164 35 1 -0.000000082 0.000000989 -0.000000436 36 1 -0.000000250 0.000000509 -0.000000325 37 1 -0.000000488 0.000000381 -0.000001287 38 1 -0.000000006 0.000000964 0.000000716 39 1 0.000000187 0.000000899 0.000000863 40 1 0.000000533 0.000000004 0.000001111 41 1 -0.000000323 0.000001338 0.000000740 42 1 -0.000000322 0.000001159 0.000001789 43 1 0.000000840 -0.000001147 -0.000000882 44 1 -0.000000160 0.000000751 0.000001742 45 1 0.000000474 -0.000001081 -0.000000410 46 1 0.000000068 0.000000305 -0.000000707 47 1 0.000000706 -0.000000987 -0.000000653 48 1 -0.000000800 0.000000569 -0.000001386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005116 RMS 0.000001631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002708 RMS 0.000000722 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= -1.65D-09 DEPred=-1.43D-09 R= 1.16D+00 Trust test= 1.16D+00 RLast= 4.79D-04 DXMaxT set to 2.01D-01 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00267 0.00333 0.00372 0.00534 0.00720 Eigenvalues --- 0.00953 0.01012 0.01329 0.01508 0.01708 Eigenvalues --- 0.01755 0.01823 0.01870 0.01993 0.02047 Eigenvalues --- 0.02060 0.02122 0.02130 0.02165 0.02167 Eigenvalues --- 0.02172 0.02179 0.02197 0.02200 0.02202 Eigenvalues --- 0.02223 0.02237 0.02243 0.02252 0.02264 Eigenvalues --- 0.02429 0.02502 0.02515 0.02556 0.02788 Eigenvalues --- 0.03980 0.04372 0.04896 0.05181 0.05616 Eigenvalues --- 0.05650 0.05699 0.05889 0.06449 0.06600 Eigenvalues --- 0.07188 0.07926 0.08359 0.09215 0.12649 Eigenvalues --- 0.14695 0.15795 0.15942 0.15991 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16003 0.16006 Eigenvalues --- 0.16011 0.16086 0.16161 0.16441 0.17011 Eigenvalues --- 0.17208 0.19201 0.20405 0.21988 0.22371 Eigenvalues --- 0.22705 0.23266 0.23459 0.23947 0.24073 Eigenvalues --- 0.24559 0.24740 0.24797 0.24924 0.25005 Eigenvalues --- 0.25165 0.25260 0.25847 0.25886 0.27573 Eigenvalues --- 0.27705 0.29107 0.29355 0.30173 0.31629 Eigenvalues --- 0.32370 0.33064 0.34109 0.34282 0.34451 Eigenvalues --- 0.34484 0.34563 0.34715 0.34836 0.35325 Eigenvalues --- 0.35340 0.35352 0.35418 0.35459 0.35490 Eigenvalues --- 0.35559 0.35890 0.35906 0.36079 0.36153 Eigenvalues --- 0.36884 0.41174 0.41547 0.42040 0.42568 Eigenvalues --- 0.42864 0.43934 0.44895 0.45398 0.46110 Eigenvalues --- 0.46490 0.47033 0.47368 0.47506 0.47746 Eigenvalues --- 0.48018 0.48495 0.49652 0.49955 0.52065 Eigenvalues --- 0.53078 0.53624 0.55357 0.56162 0.60913 Eigenvalues --- 0.62576 0.65025 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=-5.05776051D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66649258D-03 Quartic linear search produced a step of 0.16666. Iteration 1 RMS(Cart)= 0.00011127 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30850 -0.00000 0.00000 -0.00000 -0.00000 3.30850 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 -0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00001 0.00001 2.53439 R5 2.65941 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55201 0.00000 0.00000 0.00000 0.00000 2.55201 R8 2.72854 -0.00000 -0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 -0.00000 -0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 -0.00000 -0.00000 -0.00001 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 0.00000 -0.00000 0.00000 0.00000 2.50164 R13 2.49902 0.00000 -0.00000 0.00000 0.00000 2.49902 R14 2.55698 -0.00000 -0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 -0.00000 -0.00000 -0.00000 2.19797 R16 2.94197 -0.00000 0.00000 -0.00000 -0.00000 2.94197 R17 2.92833 -0.00000 -0.00000 -0.00001 -0.00001 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89060 0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83886 0.00000 -0.00000 0.00000 0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R25 2.63764 -0.00000 0.00000 -0.00000 -0.00000 2.63764 R26 2.06146 0.00000 -0.00000 0.00000 0.00000 2.06146 R27 2.06595 -0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62990 0.00000 0.00000 0.00000 0.00000 2.62990 R31 2.04929 0.00000 -0.00000 0.00000 0.00000 2.04929 R32 2.59495 0.00000 -0.00000 0.00000 0.00000 2.59495 R33 2.77375 0.00000 -0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 -0.00000 -0.00000 -0.00000 2.62465 R35 2.04808 0.00000 -0.00000 -0.00000 -0.00000 2.04808 R36 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R37 2.04954 -0.00000 -0.00000 -0.00000 -0.00000 2.04954 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65113 0.00000 -0.00000 0.00000 -0.00000 2.65113 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 0.00000 -0.00000 0.00000 0.00000 2.04292 R43 2.61882 -0.00000 -0.00000 -0.00000 -0.00001 2.61882 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 -0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 0.00000 -0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64943 -0.00000 -0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86150 -0.00000 0.00000 0.00001 0.00001 1.86151 A3 2.09060 0.00000 -0.00000 -0.00000 -0.00001 2.09059 A4 1.91176 0.00000 0.00000 0.00000 0.00000 1.91177 A5 2.26833 -0.00000 0.00000 0.00000 0.00000 2.26834 A6 1.95702 0.00000 0.00000 0.00001 0.00001 1.95702 A7 1.78985 -0.00000 -0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 -0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 0.00000 0.00000 0.00001 0.00001 1.90030 A11 1.93690 -0.00000 0.00000 -0.00001 -0.00001 1.93689 A12 1.92264 0.00000 -0.00000 -0.00000 -0.00000 1.92264 A13 1.90724 0.00000 0.00000 0.00001 0.00001 1.90725 A14 1.91757 -0.00000 -0.00000 -0.00001 -0.00001 1.91756 A15 1.93940 -0.00000 -0.00000 -0.00000 -0.00000 1.93939 A16 1.94452 0.00000 -0.00000 0.00000 0.00000 1.94452 A17 1.85755 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 0.00000 0.00000 0.00000 0.00001 1.92506 A19 1.91038 -0.00000 0.00000 -0.00000 -0.00000 1.91038 A20 1.88472 -0.00000 -0.00000 -0.00001 -0.00001 1.88471 A21 1.91835 -0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.90273 -0.00000 -0.00000 -0.00001 -0.00001 1.90272 A23 1.88349 0.00000 -0.00000 0.00000 0.00000 1.88349 A24 1.89623 0.00000 0.00000 0.00001 0.00001 1.89623 A25 1.95501 -0.00000 -0.00000 -0.00001 -0.00001 1.95500 A26 1.90748 0.00000 0.00000 0.00001 0.00001 1.90749 A27 2.14425 -0.00000 -0.00000 -0.00000 -0.00000 2.14425 A28 2.10457 -0.00000 0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 0.00000 0.00000 0.00000 0.00000 2.03435 A30 1.91943 -0.00000 -0.00000 -0.00001 -0.00001 1.91942 A31 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A32 1.92368 0.00000 0.00000 0.00001 0.00001 1.92369 A33 1.89949 0.00000 -0.00000 -0.00000 -0.00000 1.89949 A34 1.89705 0.00000 -0.00000 -0.00000 -0.00000 1.89705 A35 1.89485 -0.00000 -0.00000 -0.00000 -0.00000 1.89485 A36 1.98367 -0.00000 -0.00000 -0.00000 -0.00000 1.98367 A37 2.12172 0.00000 -0.00000 0.00000 0.00000 2.12172 A38 2.17768 -0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.08185 0.00000 -0.00000 0.00000 0.00000 2.08186 A40 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 A41 2.15578 -0.00000 0.00000 -0.00000 -0.00000 2.15578 A42 2.13192 -0.00000 -0.00000 -0.00000 -0.00000 2.13191 A43 2.05488 -0.00000 -0.00000 -0.00000 -0.00000 2.05488 A44 2.09637 0.00000 0.00000 0.00000 0.00001 2.09637 A45 2.00161 -0.00000 -0.00000 -0.00000 -0.00000 2.00161 A46 2.07283 -0.00000 -0.00000 -0.00000 -0.00000 2.07283 A47 2.20863 0.00000 0.00000 0.00001 0.00001 2.20864 A48 2.04913 -0.00000 -0.00000 -0.00000 -0.00000 2.04913 A49 2.11212 -0.00000 -0.00000 -0.00001 -0.00001 2.11211 A50 2.12193 0.00000 0.00000 0.00001 0.00001 2.12194 A51 2.06742 -0.00000 -0.00000 -0.00000 -0.00000 2.06741 A52 2.12322 0.00000 0.00000 -0.00000 0.00000 2.12322 A53 2.09255 0.00000 0.00000 0.00000 0.00000 2.09256 A54 1.92807 -0.00000 -0.00000 -0.00000 -0.00000 1.92807 A55 2.14071 0.00000 0.00000 0.00001 0.00001 2.14072 A56 2.21438 -0.00000 -0.00000 -0.00001 -0.00001 2.21437 A57 1.92199 -0.00000 0.00000 0.00000 0.00000 1.92199 A58 2.11026 0.00000 0.00000 0.00000 0.00000 2.11026 A59 2.25087 0.00000 -0.00000 -0.00000 -0.00000 2.25087 A60 2.06927 -0.00000 0.00000 -0.00000 -0.00000 2.06926 A61 2.08615 -0.00000 -0.00000 -0.00000 -0.00000 2.08615 A62 2.12776 0.00000 0.00000 0.00000 0.00001 2.12777 A63 2.12606 -0.00000 -0.00000 0.00000 -0.00000 2.12606 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.07632 -0.00000 -0.00000 -0.00000 -0.00000 2.07632 A66 2.00532 -0.00000 0.00000 -0.00000 -0.00000 2.00532 A67 2.12209 0.00000 0.00000 0.00000 0.00001 2.12210 A68 2.15575 -0.00000 -0.00000 -0.00000 -0.00001 2.15574 A69 2.10796 0.00000 -0.00000 0.00000 0.00000 2.10797 A70 2.09859 0.00000 0.00000 0.00000 0.00000 2.09860 A71 2.07654 -0.00000 -0.00000 -0.00000 -0.00001 2.07654 A72 2.10719 -0.00000 0.00000 0.00000 0.00000 2.10719 A73 2.07171 0.00000 0.00000 0.00000 0.00000 2.07172 A74 2.10428 -0.00000 -0.00000 -0.00000 -0.00000 2.10427 A75 2.09013 0.00000 0.00000 0.00000 0.00000 2.09013 A76 2.10304 -0.00000 -0.00000 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D100 3.13945 0.00000 0.00000 0.00000 0.00000 3.13945 D101 -3.12981 0.00000 0.00000 -0.00000 -0.00000 -3.12981 D102 0.02600 -0.00000 0.00000 -0.00001 -0.00001 0.02599 D103 0.00898 -0.00000 -0.00000 -0.00001 -0.00001 0.00898 D104 -3.11839 -0.00000 -0.00000 -0.00002 -0.00002 -3.11841 D105 3.13139 -0.00000 -0.00000 0.00000 -0.00000 3.13139 D106 -0.00693 -0.00000 -0.00000 0.00000 0.00000 -0.00693 D107 -0.00748 0.00000 0.00000 0.00001 0.00001 -0.00747 D108 3.13738 0.00000 0.00000 0.00001 0.00001 3.13739 D109 -0.00435 0.00000 0.00000 0.00000 0.00001 -0.00435 D110 -3.13922 -0.00000 -0.00000 -0.00000 -0.00000 -3.13922 D111 3.12320 0.00000 0.00000 0.00001 0.00002 3.12322 D112 -0.01166 0.00000 0.00000 0.00001 0.00001 -0.01166 D113 0.00138 -0.00000 -0.00000 -0.00000 -0.00000 0.00137 D114 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13818 D115 3.13964 -0.00000 -0.00000 -0.00000 -0.00000 3.13964 D116 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D117 -0.00189 -0.00000 -0.00000 -0.00000 -0.00000 -0.00189 D118 -3.14052 -0.00000 -0.00000 -0.00000 -0.00001 -3.14053 D119 3.13302 0.00000 0.00000 0.00001 0.00001 3.13303 D120 -0.00561 -0.00000 -0.00000 0.00000 0.00000 -0.00561 D121 0.00337 0.00000 0.00000 -0.00000 0.00000 0.00337 D122 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14024 -0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 -0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000540 0.000006 NO RMS Displacement 0.000111 0.000004 NO Predicted change in Energy=-6.890579D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748928 -1.664263 2.622810 2 9 0 -3.555859 -0.969113 1.768348 3 9 0 -6.961807 -0.893083 -1.449294 4 8 0 -0.770967 0.251571 -1.224673 5 7 0 -2.109192 1.983786 0.749086 6 7 0 1.548948 -1.080088 0.259554 7 7 0 -1.832924 2.689704 -0.368552 8 7 0 -3.694771 3.487612 0.625608 9 7 0 8.590546 0.979996 -1.725781 10 6 0 -1.492869 -0.226089 -0.115079 11 6 0 -0.877928 -1.596628 0.293776 12 6 0 -1.355157 0.789145 1.047506 13 6 0 -2.971506 -0.419476 -0.464912 14 6 0 -0.803474 -2.546306 -0.903041 15 6 0 0.481908 -1.425955 0.908997 16 6 0 -3.932430 -0.776922 0.480847 17 6 0 -3.422350 -0.231687 -1.772454 18 6 0 2.645812 -0.977178 1.082642 19 6 0 -5.275405 -0.941834 0.182410 20 6 0 -4.759809 -0.387457 -2.124202 21 6 0 -3.227277 2.461674 1.316772 22 6 0 2.399116 -1.256097 2.404381 23 6 0 -5.667104 -0.739920 -1.134732 24 6 0 3.931037 -0.573817 0.499591 25 6 0 -2.812013 3.580281 -0.395671 26 6 0 5.129867 -0.655732 1.223661 27 6 0 3.964093 -0.089473 -0.816852 28 6 0 6.329509 -0.255934 0.656641 29 6 0 5.158958 0.311545 -1.394467 30 6 0 6.349588 0.232044 -0.658447 31 6 0 7.584893 0.644218 -1.247498 32 1 0 -1.542627 -2.019829 1.054534 33 1 0 -0.300483 1.052222 1.158481 34 1 0 -1.726074 0.385159 1.988261 35 1 0 -0.126096 -2.143124 -1.657108 36 1 0 -1.792359 -2.676764 -1.350574 37 1 0 -0.432867 -3.524767 -0.586450 38 1 0 -0.969624 1.204743 -1.298581 39 1 0 -2.689638 0.037729 -2.525152 40 1 0 -5.988796 -1.215327 0.951102 41 1 0 -5.101273 -0.239796 -3.142968 42 1 0 -3.649761 2.040282 2.217925 43 1 0 3.081129 -1.232926 3.242860 44 1 0 -2.880708 4.322646 -1.178538 45 1 0 5.131425 -1.047508 2.236099 46 1 0 3.035085 -0.031654 -1.374221 47 1 0 7.254574 -0.323342 1.220201 48 1 0 5.179327 0.688550 -2.412068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443482 0.000000 3 F 8.753981 4.686094 0.000000 4 O 4.558906 4.266599 6.299777 0.000000 5 N 4.998796 3.442579 6.054512 2.947396 0.000000 6 N 2.562474 5.324268 8.682631 3.059126 4.796766 7 N 5.879732 4.574034 6.349000 2.793777 1.350466 8 N 7.090634 4.602993 5.845445 4.737523 2.188789 9 N 9.348440 12.788398 15.667181 9.403172 11.028009 10 C 3.819691 2.890555 5.668711 1.407303 2.451568 11 C 2.841766 3.120810 6.367641 2.394362 3.813488 12 C 3.595548 2.907606 6.363838 2.406878 1.443881 13 C 4.992509 2.372976 4.137127 2.422790 2.827198 14 C 3.952161 4.147226 6.399735 2.816491 4.995615 15 C 1.750784 4.153403 7.826518 2.989371 4.285523 16 C 5.224031 1.355139 3.593892 3.736502 3.319286 17 C 6.226571 3.619240 3.615194 2.750171 3.604286 18 C 2.538183 6.239470 9.936001 4.302081 5.611474 19 C 6.539881 2.339397 2.347081 4.867655 4.348020 20 C 7.383125 4.115794 2.357955 4.138644 4.572128 21 C 5.877015 3.475944 5.731687 4.168568 1.341923 22 C 1.713893 5.995717 10.129633 5.049011 5.793245 23 C 7.492596 3.596909 1.341143 4.996329 4.860667 24 C 3.977808 7.603922 11.070417 5.075746 6.564142 25 C 7.021166 5.092472 6.192084 3.991669 2.086437 26 C 4.708225 8.708429 12.385863 6.452703 7.719862 27 C 4.964728 8.000419 10.973653 4.764810 6.605707 28 C 6.082113 9.973216 13.472194 7.362993 8.731356 29 C 6.284163 9.359034 12.180602 5.932658 7.759975 30 C 6.762398 10.268885 13.382249 7.143059 8.752184 31 C 8.187722 11.653949 14.629097 8.365111 9.987797 32 H 2.799489 2.380471 6.075050 3.309003 4.055026 33 H 3.259573 3.880104 7.413362 2.557698 2.075295 34 H 3.275427 2.287034 6.392463 3.354552 2.058627 35 H 4.394619 4.987517 6.952174 2.517424 5.172410 36 H 4.824011 3.969091 5.469411 3.103907 5.121493 37 H 3.893259 4.672207 7.092060 3.844785 5.910827 38 H 5.153827 4.562929 6.350578 0.976454 2.469508 39 H 6.420439 4.494242 4.502811 2.327719 3.852881 40 H 6.956513 2.578312 2.610076 5.840508 5.032540 41 H 8.336556 5.200118 2.599404 4.761602 5.389337 42 H 5.765072 3.044240 5.746544 4.830985 2.129326 43 H 2.451464 6.803926 11.090192 6.082863 6.595876 44 H 7.966655 6.094480 6.628161 4.585498 3.127497 45 H 4.442546 8.700221 12.643268 6.964393 7.989149 46 H 4.885508 7.361733 10.034218 3.819504 5.918954 47 H 6.788874 10.843567 14.476059 8.409354 9.655305 48 H 7.107332 9.824826 12.281516 6.083326 8.049413 6 7 8 9 10 6 N 0.000000 7 N 5.103226 0.000000 8 N 6.963797 2.256431 0.000000 9 N 7.600632 10.649597 12.757201 0.000000 10 C 3.181559 2.946479 4.380475 10.282231 0.000000 11 C 2.481473 4.441097 5.821874 10.018463 1.556821 12 C 3.542418 2.417769 3.596320 10.326885 1.549603 13 C 4.625555 3.312500 4.120398 11.714494 1.531714 14 C 3.005879 5.362952 6.863274 10.067737 2.545497 15 C 1.296138 4.891751 6.455082 8.858931 2.527480 16 C 5.494214 4.140881 4.273603 12.836702 2.570992 17 C 5.437155 3.609951 4.433746 12.073941 2.543584 18 C 1.375200 5.967501 7.768283 6.859856 4.373483 19 C 6.826189 5.034114 4.723856 14.127959 3.861135 20 C 6.779561 4.595420 4.869489 13.426118 3.838686 21 C 6.039381 2.199213 1.322424 12.292821 3.504632 22 C 2.313881 6.416281 7.924787 7.771239 4.749330 23 C 7.357388 5.200989 4.986072 14.373171 4.327580 24 C 2.447096 6.680382 8.640835 5.392368 5.469689 25 C 6.416100 1.323812 1.353092 11.770685 4.038234 26 C 3.732635 7.887177 9.767252 4.832299 6.770337 27 C 2.823631 6.444393 8.575221 4.834665 5.503597 28 C 4.867307 8.738028 10.700527 3.509379 7.860410 29 C 4.207684 7.456176 9.620635 3.511751 6.795049 30 C 5.060688 8.548546 10.636572 2.592398 7.874597 31 C 6.455778 9.677388 11.782369 1.163116 9.189427 32 H 3.327603 4.928402 5.928542 10.927502 2.141955 33 H 2.962298 2.713219 4.211445 9.347437 2.162827 34 H 3.982606 3.298017 3.918903 10.980920 2.202736 35 H 2.758516 5.284871 7.046376 9.259506 2.814417 36 H 4.038096 5.455730 6.747147 11.014418 2.760788 37 H 3.258798 6.373954 7.828317 10.149530 3.496722 38 H 3.740514 1.953292 4.042329 9.572349 1.929182 39 H 5.193238 3.523898 4.779045 11.347662 2.703758 40 H 7.570608 5.853377 5.242721 14.984738 4.725324 41 H 7.517226 5.192442 5.483975 13.818909 4.710507 42 H 6.371695 3.226842 2.152269 12.903571 3.902759 43 H 3.357239 7.251017 8.662927 7.741969 5.762893 44 H 7.132987 2.102481 2.148238 11.960872 4.873196 45 H 4.091691 8.321846 10.052996 5.636734 7.077008 46 H 2.444798 5.666981 7.853375 5.657754 4.703787 47 H 5.835210 9.704906 11.608835 3.487452 8.849305 48 H 4.842035 7.573127 9.788352 3.491754 7.115542 11 12 13 14 15 11 C 0.000000 12 C 2.547110 0.000000 13 C 2.518802 2.522054 0.000000 14 C 1.529641 3.903104 3.068505 0.000000 15 C 1.502258 2.881086 3.850544 2.488147 0.000000 16 C 3.168107 3.068551 1.394849 3.851784 4.482292 17 C 3.550558 3.642467 1.395777 3.601646 4.884638 18 C 3.663710 4.373658 5.853223 4.278162 2.216762 19 C 4.447354 4.371845 2.449456 4.873469 5.823140 20 C 4.730509 4.799561 2.439733 4.669523 6.144459 21 C 4.799561 2.524816 3.397182 5.990181 5.388691 22 C 3.912752 4.485385 6.146246 4.781240 2.437357 23 C 5.070581 5.068835 2.795996 5.193420 6.515967 24 C 4.920838 5.486504 6.971312 5.317301 3.576345 25 C 5.569238 3.463471 4.003535 6.467359 6.133064 26 C 6.151713 6.646370 8.278849 6.580400 4.721841 27 C 5.191356 5.704578 6.952359 5.364061 4.109787 28 C 7.340046 7.765247 9.369819 7.652311 5.968842 29 C 6.552502 6.973164 8.216015 6.630189 5.495421 30 C 7.515834 7.910988 9.345840 7.677588 6.295674 31 C 8.889109 9.231064 10.638677 8.981247 7.706392 32 H 1.095297 2.815232 2.628981 2.157690 2.114854 33 H 2.845622 1.092640 3.454803 4.177592 2.610696 34 H 2.741917 1.088946 2.866460 4.219515 3.052889 35 H 2.160985 4.174174 3.533928 1.090877 2.732928 36 H 2.169508 4.237270 2.696318 1.093252 3.441290 37 H 2.165778 4.704281 4.012765 1.093144 2.734628 38 H 3.223615 2.413604 2.709359 3.775504 3.728394 39 H 3.728240 3.887076 2.129102 3.586934 4.898414 40 H 5.167053 5.049536 3.426735 5.665414 6.474268 41 H 5.611493 5.714209 3.426395 5.367341 6.999808 42 H 4.961101 2.863640 3.702439 6.235268 5.549665 43 H 4.950102 5.346866 7.144485 5.831261 3.498589 44 H 6.420020 4.446146 4.796377 7.181456 6.979356 45 H 6.339280 6.845567 8.564308 6.879217 4.849993 46 H 4.532442 5.080619 6.087395 4.613027 3.698090 47 H 8.283544 8.683024 10.364437 8.624492 6.868887 48 H 7.016692 7.394475 8.453119 6.966733 6.129140 16 17 18 19 20 16 C 0.000000 17 C 2.373780 0.000000 18 C 6.608747 6.747587 0.000000 19 C 1.385583 2.785609 7.972286 0.000000 20 C 2.760891 1.391685 8.091653 2.427681 0.000000 21 C 3.418262 4.103118 6.809824 4.131038 4.722977 22 C 6.634611 7.237737 1.373189 7.995885 8.515444 23 C 2.370772 2.388286 8.606835 1.388906 1.387972 24 C 7.866113 7.703996 1.467805 9.219253 9.080189 25 C 4.583540 4.098677 7.262486 5.181892 4.746017 26 C 9.093497 9.071767 2.508733 10.461154 10.444417 27 C 8.031917 7.449359 2.476684 9.332382 8.826348 28 C 10.276660 10.049869 3.777737 11.634835 11.433432 29 C 9.346385 8.606790 3.756698 10.627014 9.970108 30 C 10.394032 9.846159 4.267501 11.714328 11.222786 31 C 11.732670 11.054510 5.696753 13.036390 12.418721 32 H 2.754106 3.837014 4.316356 3.981998 4.808250 33 H 4.122620 4.470443 3.578389 5.447827 5.721387 34 H 2.913886 4.171430 4.667923 4.197589 5.168446 35 H 4.574444 3.812110 4.068063 5.598420 4.977131 36 H 3.397559 2.968712 5.339148 4.182300 3.826902 37 H 4.575666 4.603041 4.330628 5.541918 5.561458 38 H 3.983916 2.881624 4.847926 5.033973 4.193120 39 H 3.353240 1.084438 6.520218 3.869965 2.151081 40 H 2.154525 3.869360 8.638893 1.083795 3.413689 41 H 3.845352 2.167292 8.855329 3.403134 1.084567 42 H 3.321743 4.597465 7.073060 3.959679 5.097077 43 H 7.551601 8.273518 2.218434 8.904086 9.539417 44 H 5.464913 4.624724 7.983953 5.941507 5.158525 45 H 9.236211 9.481621 2.741109 10.608059 10.829792 46 H 7.248653 6.472795 2.661151 8.503868 7.838969 47 H 11.220581 11.088783 4.656942 12.588086 12.471348 48 H 9.671644 8.674376 4.626699 10.894535 10.001354 21 22 23 24 25 21 C 0.000000 22 C 6.830886 0.000000 23 C 4.713049 8.823585 0.000000 24 C 7.818150 2.537817 9.737706 0.000000 25 C 2.087148 7.641119 5.230860 7.970367 0.000000 26 C 8.920132 3.035052 11.051864 1.402919 9.145464 27 C 7.923163 3.766497 9.658368 1.403105 7.717519 28 C 9.957577 4.416210 12.139275 2.424538 9.969520 29 C 9.072090 4.950300 10.880104 2.424688 8.672866 30 C 10.029411 5.215526 12.065341 2.799974 9.757801 31 C 11.259736 6.621156 13.324563 4.229254 10.837053 32 H 4.794861 4.235883 4.841732 5.688577 5.922472 33 H 3.252344 3.764098 6.105016 4.580819 3.887706 34 H 2.648853 4.459155 5.152727 5.927789 4.131731 35 H 6.298052 4.864072 5.739741 4.855348 6.446917 36 H 5.964669 5.804002 4.337234 6.372030 6.411096 37 H 6.875206 4.702346 5.954261 5.378778 7.495228 38 H 3.676541 5.578178 5.086736 5.514815 3.138922 39 H 4.574380 7.202062 3.376878 7.304547 4.135136 40 H 4.613029 8.512975 2.163377 9.950803 5.907928 41 H 5.540676 9.384124 2.145530 9.744867 5.232719 42 H 1.080805 6.891283 4.799948 8.200896 3.147110 43 H 7.560150 1.081077 9.794792 2.946573 8.434156 44 H 3.132076 8.475625 5.778884 8.555194 1.081067 45 H 9.111939 2.745422 11.316596 2.163510 9.562471 46 H 7.257776 4.022629 8.734248 2.146588 6.942059 47 H 10.845960 5.084072 13.141119 3.409972 10.917210 48 H 9.365854 5.891469 11.014408 3.410213 8.734385 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385818 2.791789 0.000000 29 C 2.791248 1.386419 2.428840 0.000000 30 C 2.412094 2.412271 1.402848 1.402015 0.000000 31 C 3.718017 3.719402 2.451940 2.453045 1.429282 32 H 6.812601 6.127995 8.077139 7.506274 8.384050 33 H 5.692983 4.836529 6.776423 6.072202 6.942432 34 H 6.976532 6.361756 8.190033 7.671501 8.499696 35 H 6.175461 4.653296 7.112648 5.833196 6.969450 36 H 7.656923 6.333694 8.709425 7.566553 8.673610 37 H 6.515510 5.584585 7.613165 6.829253 7.753742 38 H 6.857614 5.123340 7.696351 6.194071 7.411260 39 H 8.699377 6.870707 9.568441 7.934349 9.232007 40 H 11.136072 10.171195 12.359117 11.493713 12.526821 41 H 11.131787 9.360250 12.045749 10.422743 11.726794 42 H 9.237907 8.468559 10.358381 9.676334 10.560787 43 H 2.933878 4.309103 4.265561 5.311079 5.296145 44 H 9.732632 8.151620 10.447937 8.987312 10.109495 45 H 1.085597 3.406025 2.134639 3.876698 3.391101 46 H 3.395081 1.084924 3.876588 2.151519 3.401147 47 H 2.150552 3.877054 1.085306 3.410451 2.157955 48 H 3.876605 2.151007 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783052 0.000000 33 H 8.254353 3.315301 0.000000 34 H 9.860596 2.586400 1.779275 0.000000 35 H 8.209532 3.061823 4.262415 4.716021 0.000000 36 H 9.948488 2.505689 4.735651 4.530738 1.776279 37 H 9.061010 2.487817 4.900115 4.856855 1.774642 38 H 8.573013 4.032784 2.551111 3.470917 3.471065 39 H 10.371414 4.285246 4.506264 4.628181 3.475826 40 H 13.875762 4.519551 6.127127 4.669909 6.483426 41 H 12.857414 5.783728 6.574143 6.173495 5.530174 42 H 11.839578 4.719957 3.649158 2.548087 6.703206 43 H 6.631054 5.175626 4.582776 5.225076 5.926587 44 H 11.093439 6.855951 4.776494 5.183204 7.044367 45 H 4.584418 6.847224 5.922478 7.009940 6.633172 46 H 4.601480 5.550417 4.326127 5.843685 3.812007 47 H 2.671109 8.960817 7.679509 9.041235 8.128026 48 H 2.673001 8.033512 6.550526 8.193871 6.061011 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968084 4.812847 0.000000 39 H 3.090827 4.641439 2.413472 0.000000 40 H 5.004358 6.210147 6.009152 4.953679 0.000000 41 H 4.483347 6.254665 4.749630 2.504935 4.301252 42 H 6.199569 7.013037 4.499675 5.237254 4.204154 43 H 6.850927 5.680169 6.555572 8.257499 9.354999 44 H 7.085608 8.241625 3.658958 4.495597 6.698114 45 H 7.966021 6.713043 7.401986 9.220428 11.195477 46 H 5.504669 4.984888 4.191908 5.839684 9.393542 47 H 9.695075 8.521142 8.735945 10.632281 13.276102 48 H 7.813867 7.251320 6.270240 7.896643 11.817895 41 42 43 44 45 41 H 0.000000 42 H 6.003733 0.000000 43 H 10.426736 7.554420 0.000000 44 H 5.441119 4.163723 9.271281 0.000000 45 H 11.588567 9.308276 2.291650 10.231939 0.000000 46 H 8.328992 7.866612 4.771017 7.348117 4.296628 47 H 13.103861 11.202084 4.726111 11.404521 2.462564 48 H 10.348275 10.060657 6.330301 8.927061 4.962020 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488694 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864647 0.0631280 0.0603655 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3628829751 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3085392421 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= 0.000003 -0.000005 0.000003 Rot= 1.000000 -0.000006 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.77D-15 for 3298. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1374 247. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1112. Iteration 1 A^-1*A deviation from orthogonality is 3.57D-15 for 809 242. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 5 cycles NFock= 5 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 -0.000000367 -0.000000919 -0.000002768 2 9 -0.000000458 -0.000000314 -0.000000866 3 9 -0.000000732 0.000000798 0.000001176 4 8 0.000001746 0.000000004 -0.000000655 5 7 0.000003099 0.000001544 0.000003437 6 7 0.000002261 0.000001258 -0.000001173 7 7 -0.000000117 0.000000021 -0.000000795 8 7 0.000000767 0.000000149 0.000000516 9 7 0.000000441 -0.000000047 -0.000001645 10 6 -0.000000148 -0.000002770 0.000002211 11 6 -0.000001561 0.000002757 -0.000002298 12 6 0.000000424 0.000000192 0.000001312 13 6 0.000000031 0.000001015 -0.000003326 14 6 0.000000145 -0.000000713 -0.000001164 15 6 -0.000000286 -0.000001751 0.000003893 16 6 -0.000002040 -0.000001001 0.000003296 17 6 0.000000406 0.000000768 0.000001424 18 6 -0.000002377 -0.000001256 -0.000002540 19 6 0.000001557 0.000000391 0.000001987 20 6 -0.000002219 0.000000624 0.000001578 21 6 -0.000000546 -0.000002453 0.000000332 22 6 0.000001424 -0.000000715 0.000000425 23 6 0.000001153 0.000001313 -0.000001676 24 6 0.000000222 -0.000000209 -0.000000901 25 6 -0.000001521 0.000001856 0.000003083 26 6 0.000001090 -0.000000437 -0.000000481 27 6 -0.000000922 -0.000000313 -0.000001896 28 6 -0.000000125 -0.000001162 0.000000162 29 6 0.000000262 -0.000000058 0.000000086 30 6 0.000000833 0.000000174 -0.000002491 31 6 -0.000001599 -0.000000415 0.000000180 32 1 0.000000217 -0.000000274 -0.000000456 33 1 0.000000025 -0.000000609 0.000000101 34 1 0.000000412 -0.000000539 0.000000241 35 1 -0.000000253 0.000000641 -0.000000577 36 1 -0.000000273 0.000000870 -0.000000049 37 1 -0.000000535 0.000000552 -0.000000568 38 1 -0.000000908 0.000000440 0.000000684 39 1 -0.000000153 0.000000659 0.000000684 40 1 -0.000000224 0.000000081 0.000000500 41 1 -0.000000513 0.000001254 0.000000752 42 1 0.000000576 0.000000616 0.000001397 43 1 0.000000228 -0.000001264 -0.000000837 44 1 0.000000462 0.000000451 0.000001567 45 1 0.000000272 -0.000000751 -0.000001580 46 1 0.000000017 0.000000106 -0.000000080 47 1 0.000000330 -0.000000842 -0.000001406 48 1 -0.000000524 0.000000280 -0.000000795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003893 RMS 0.000001273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002641 RMS 0.000000533 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= -6.99D-10 DEPred=-6.89D-10 R= 1.01D+00 Trust test= 1.01D+00 RLast= 4.61D-04 DXMaxT set to 2.01D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00217 0.00303 0.00372 0.00525 0.00711 Eigenvalues --- 0.00945 0.01002 0.01331 0.01507 0.01656 Eigenvalues --- 0.01730 0.01835 0.01889 0.02004 0.02048 Eigenvalues --- 0.02060 0.02122 0.02130 0.02164 0.02168 Eigenvalues --- 0.02172 0.02181 0.02197 0.02201 0.02202 Eigenvalues --- 0.02223 0.02243 0.02245 0.02253 0.02265 Eigenvalues --- 0.02430 0.02506 0.02509 0.02604 0.02782 Eigenvalues --- 0.03981 0.04729 0.04919 0.05177 0.05617 Eigenvalues --- 0.05666 0.05701 0.05875 0.06368 0.06577 Eigenvalues --- 0.07204 0.07919 0.08364 0.09218 0.12689 Eigenvalues --- 0.14717 0.15559 0.15909 0.15990 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16008 Eigenvalues --- 0.16024 0.16083 0.16217 0.16660 0.17055 Eigenvalues --- 0.17493 0.19204 0.20446 0.21976 0.22348 Eigenvalues --- 0.22657 0.22912 0.23485 0.23851 0.24053 Eigenvalues --- 0.24401 0.24752 0.24772 0.24964 0.25015 Eigenvalues --- 0.25139 0.25176 0.25862 0.26138 0.27612 Eigenvalues --- 0.27927 0.28857 0.29408 0.30312 0.31912 Eigenvalues --- 0.32409 0.32982 0.34253 0.34391 0.34451 Eigenvalues --- 0.34524 0.34542 0.34727 0.34843 0.35336 Eigenvalues --- 0.35345 0.35379 0.35449 0.35477 0.35542 Eigenvalues --- 0.35601 0.35890 0.35946 0.36049 0.36325 Eigenvalues --- 0.37021 0.41327 0.41556 0.42391 0.42463 Eigenvalues --- 0.42895 0.44128 0.44833 0.45329 0.46003 Eigenvalues --- 0.46464 0.46880 0.47383 0.47450 0.47920 Eigenvalues --- 0.48192 0.48772 0.49439 0.50001 0.52038 Eigenvalues --- 0.52910 0.53653 0.55490 0.56180 0.61198 Eigenvalues --- 0.62723 0.66465 1.26899 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.38732798D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17020936D-03 Quartic linear search produced a step of 0.29349. Iteration 1 RMS(Cart)= 0.00010092 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 3.30850 -0.00000 -0.00000 -0.00001 -0.00001 3.30850 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53440 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55201 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 -0.00000 0.00000 0.00000 2.72854 R9 2.53587 0.00000 -0.00000 -0.00000 -0.00000 2.53586 R10 2.44935 0.00000 -0.00000 0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 -0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 -0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 0.00000 -0.00000 0.00000 -0.00000 2.19797 R16 2.94197 -0.00000 -0.00000 -0.00001 -0.00001 2.94196 R17 2.92833 0.00000 -0.00000 0.00000 0.00000 2.92833 R18 2.89452 0.00000 -0.00000 0.00001 0.00000 2.89452 R19 2.89060 -0.00000 0.00000 0.00000 0.00000 2.89060 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 0.00000 2.06981 R22 2.06479 -0.00000 -0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 -0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63588 0.00000 0.00000 0.00001 0.00001 2.63589 R25 2.63764 -0.00000 -0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62990 0.00000 0.00000 0.00000 0.00000 2.62990 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59495 0.00000 0.00000 0.00000 0.00000 2.59495 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62465 0.00000 -0.00000 0.00000 -0.00000 2.62465 R35 2.04808 0.00000 -0.00000 0.00000 0.00000 2.04808 R36 2.62289 -0.00000 -0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 0.00000 -0.00000 -0.00000 -0.00000 2.04953 R38 2.04243 -0.00000 0.00000 -0.00000 0.00000 2.04243 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65113 0.00000 -0.00000 0.00000 0.00000 2.65113 R41 2.65148 0.00000 0.00000 -0.00000 0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61882 -0.00000 -0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 0.00000 -0.00000 0.00000 0.00000 2.61995 R46 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 0.00000 -0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 -0.00000 0.00000 0.00000 1.56047 A2 1.86151 -0.00000 0.00000 -0.00000 -0.00000 1.86151 A3 2.09059 0.00000 -0.00000 0.00000 0.00000 2.09059 A4 1.91177 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26834 -0.00000 0.00000 -0.00000 -0.00000 2.26833 A6 1.95702 -0.00000 0.00000 0.00000 0.00000 1.95703 A7 1.78985 0.00000 -0.00000 0.00000 0.00000 1.78985 A8 1.78952 0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 -0.00000 0.00000 -0.00001 -0.00001 1.87889 A10 1.90030 -0.00000 0.00000 -0.00000 0.00000 1.90031 A11 1.93689 -0.00000 -0.00000 0.00000 -0.00000 1.93689 A12 1.92264 0.00000 -0.00000 0.00000 -0.00000 1.92264 A13 1.90725 -0.00000 0.00000 0.00000 0.00001 1.90726 A14 1.91756 0.00000 -0.00000 0.00000 0.00000 1.91756 A15 1.93939 0.00000 -0.00000 0.00000 0.00000 1.93940 A16 1.94452 0.00000 0.00000 0.00000 0.00000 1.94452 A17 1.85756 -0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A19 1.91038 -0.00000 -0.00000 -0.00000 -0.00000 1.91038 A20 1.88471 0.00000 -0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 0.00000 -0.00000 0.00001 0.00001 1.91835 A22 1.90272 -0.00000 -0.00000 0.00000 -0.00000 1.90272 A23 1.88349 -0.00000 0.00000 -0.00000 -0.00000 1.88349 A24 1.89623 -0.00000 0.00000 0.00000 0.00000 1.89624 A25 1.95500 -0.00000 -0.00000 -0.00001 -0.00001 1.95499 A26 1.90749 0.00000 0.00000 0.00000 0.00000 1.90749 A27 2.14425 0.00000 -0.00000 0.00000 -0.00000 2.14424 A28 2.10457 -0.00000 -0.00000 0.00000 -0.00000 2.10457 A29 2.03435 -0.00000 0.00000 -0.00000 0.00000 2.03435 A30 1.91942 -0.00000 -0.00000 -0.00000 -0.00000 1.91942 A31 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A32 1.92369 -0.00000 0.00000 -0.00000 0.00000 1.92369 A33 1.89949 0.00000 -0.00000 0.00000 0.00000 1.89949 A34 1.89705 0.00000 -0.00000 0.00000 0.00000 1.89705 A35 1.89485 0.00000 -0.00000 0.00000 0.00000 1.89485 A36 1.98367 0.00000 -0.00000 0.00000 -0.00000 1.98367 A37 2.12172 0.00000 0.00000 0.00000 0.00000 2.12172 A38 2.17768 -0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 A41 2.15578 -0.00000 -0.00000 -0.00000 -0.00000 2.15578 A42 2.13191 0.00000 -0.00000 0.00000 0.00000 2.13191 A43 2.05488 -0.00000 -0.00000 -0.00000 -0.00000 2.05487 A44 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637 A45 2.00161 0.00000 -0.00000 -0.00000 -0.00000 2.00160 A46 2.07283 -0.00000 -0.00000 -0.00000 -0.00000 2.07282 A47 2.20864 -0.00000 0.00000 0.00000 0.00001 2.20865 A48 2.04913 0.00000 -0.00000 0.00000 -0.00000 2.04913 A49 2.11211 0.00000 -0.00000 -0.00000 -0.00000 2.11211 A50 2.12194 -0.00000 0.00000 -0.00000 0.00000 2.12194 A51 2.06741 -0.00000 -0.00000 -0.00000 -0.00000 2.06741 A52 2.12322 0.00000 0.00000 0.00000 0.00000 2.12322 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 1.92807 0.00000 -0.00000 0.00000 -0.00000 1.92807 A55 2.14072 0.00000 0.00000 0.00000 0.00001 2.14073 A56 2.21437 -0.00000 -0.00000 -0.00000 -0.00001 2.21437 A57 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A58 2.11026 0.00000 0.00000 -0.00000 -0.00000 2.11025 A59 2.25087 0.00000 -0.00000 0.00000 0.00000 2.25087 A60 2.06926 -0.00000 -0.00000 -0.00000 -0.00000 2.06926 A61 2.08615 0.00000 -0.00000 0.00000 -0.00000 2.08615 A62 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A63 2.12606 0.00000 -0.00000 0.00000 0.00000 2.12607 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.07632 0.00000 -0.00000 -0.00000 -0.00000 2.07631 A66 2.00532 0.00000 -0.00000 -0.00000 -0.00000 2.00532 A67 2.12210 -0.00000 0.00000 0.00000 0.00000 2.12210 A68 2.15574 0.00000 -0.00000 0.00000 0.00000 2.15574 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09860 -0.00000 0.00000 0.00000 0.00000 2.09860 A71 2.07654 -0.00000 -0.00000 -0.00000 -0.00000 2.07653 A72 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07172 -0.00000 0.00000 -0.00000 0.00000 2.07172 A74 2.10427 0.00000 -0.00000 0.00000 -0.00000 2.10427 A75 2.09013 -0.00000 0.00000 0.00000 0.00000 2.09013 A76 2.10304 0.00000 -0.00000 0.00000 -0.00000 2.10304 A77 2.09000 -0.00000 0.00000 -0.00000 -0.00000 2.09000 A78 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10279 -0.00000 -0.00000 -0.00000 -0.00000 2.10278 A80 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A81 2.09405 -0.00000 -0.00000 -0.00000 -0.00000 2.09405 A82 2.09328 -0.00000 0.00000 0.00000 0.00000 2.09328 A83 2.09585 0.00000 0.00000 0.00000 0.00000 2.09586 A84 3.14072 0.00000 -0.00000 0.00000 0.00000 3.14073 A85 3.14090 0.00000 0.00000 0.00001 0.00001 3.14091 D1 0.00526 0.00000 -0.00000 0.00001 0.00000 0.00526 D2 -3.12107 0.00000 -0.00001 0.00001 0.00000 -3.12107 D3 -0.00478 -0.00000 0.00000 -0.00001 -0.00001 -0.00478 D4 3.12491 0.00000 0.00000 0.00001 0.00001 3.12492 D5 -2.84352 -0.00000 0.00002 0.00001 0.00003 -2.84349 D6 -0.75943 -0.00000 0.00002 0.00000 0.00003 -0.75940 D7 1.35328 -0.00000 0.00002 0.00001 0.00003 1.35331 D8 3.00377 -0.00000 -0.00001 0.00001 0.00000 3.00377 D9 0.01492 0.00000 -0.00001 0.00003 0.00002 0.01494 D10 -1.01662 0.00000 -0.00001 0.00001 -0.00001 -1.01662 D11 1.06003 0.00000 -0.00001 0.00001 0.00000 1.06003 D12 3.12997 0.00000 -0.00001 0.00001 0.00000 3.12998 D13 1.93678 -0.00000 -0.00001 -0.00002 -0.00003 1.93675 D14 -2.26976 -0.00000 -0.00001 -0.00001 -0.00002 -2.26979 D15 -0.19982 -0.00000 -0.00001 -0.00001 -0.00002 -0.19984 D16 -0.02237 -0.00000 0.00001 -0.00002 -0.00001 -0.02238 D17 3.12537 0.00000 0.00000 -0.00000 0.00000 3.12537 D18 -2.99080 0.00000 0.00001 -0.00000 0.00001 -2.99079 D19 0.15694 0.00000 0.00000 0.00002 0.00002 0.15696 D20 -0.00413 0.00000 -0.00000 -0.00000 -0.00000 -0.00414 D21 3.12162 -0.00000 0.00000 -0.00000 0.00000 3.12163 D22 0.00031 -0.00000 0.00000 -0.00001 -0.00000 0.00031 D23 -3.12622 -0.00000 0.00000 -0.00001 -0.00001 -3.12623 D24 -0.00313 -0.00000 0.00001 -0.00003 -0.00002 -0.00316 D25 3.13092 -0.00000 0.00000 -0.00001 -0.00000 3.13092 D26 0.01886 0.00000 -0.00000 0.00001 0.00000 0.01886 D27 -3.12919 -0.00000 0.00000 -0.00002 -0.00001 -3.12921 D28 -0.00968 0.00000 -0.00000 0.00001 0.00001 -0.00967 D29 3.13961 -0.00000 0.00000 -0.00001 -0.00000 3.13960 D30 -0.91733 0.00000 0.00001 -0.00000 0.00000 -0.91733 D31 1.23693 -0.00000 0.00001 -0.00000 0.00001 1.23694 D32 -2.99584 -0.00000 0.00001 -0.00000 0.00000 -2.99584 D33 -2.98714 0.00000 0.00000 0.00000 0.00001 -2.98713 D34 -0.83287 0.00000 0.00001 0.00000 0.00001 -0.83287 D35 1.21754 0.00000 0.00000 0.00000 0.00001 1.21754 D36 1.18781 -0.00000 0.00000 -0.00000 0.00000 1.18781 D37 -2.94112 -0.00000 0.00001 -0.00000 0.00000 -2.94111 D38 -0.89071 -0.00000 0.00000 -0.00000 0.00000 -0.89070 D39 1.24338 0.00000 -0.00001 -0.00001 -0.00002 1.24336 D40 -0.83724 0.00000 -0.00001 -0.00001 -0.00002 -0.83726 D41 -2.94614 0.00000 -0.00001 -0.00001 -0.00002 -2.94616 D42 -2.98318 -0.00000 -0.00001 -0.00002 -0.00002 -2.98320 D43 1.21939 -0.00000 -0.00001 -0.00002 -0.00003 1.21936 D44 -0.88951 -0.00000 -0.00001 -0.00002 -0.00003 -0.88954 D45 -0.88113 0.00000 -0.00000 -0.00001 -0.00001 -0.88114 D46 -2.96175 -0.00000 -0.00000 -0.00002 -0.00002 -2.96177 D47 1.21254 0.00000 -0.00001 -0.00001 -0.00002 1.21252 D48 -3.04562 -0.00000 -0.00001 -0.00001 -0.00002 -3.04564 D49 0.08833 -0.00000 -0.00001 -0.00002 -0.00003 0.08830 D50 1.16822 0.00000 -0.00001 -0.00001 -0.00001 1.16821 D51 -1.98101 0.00000 -0.00001 -0.00001 -0.00002 -1.98103 D52 -0.94311 -0.00000 -0.00001 -0.00001 -0.00002 -0.94313 D53 2.19084 -0.00000 -0.00001 -0.00002 -0.00003 2.19082 D54 1.11652 0.00000 -0.00000 0.00001 0.00000 1.11652 D55 -0.98096 0.00000 -0.00000 0.00001 0.00001 -0.98095 D56 -3.07542 0.00000 -0.00000 0.00001 0.00001 -3.07541 D57 -1.04884 -0.00000 -0.00001 0.00000 -0.00000 -1.04884 D58 3.13687 -0.00000 -0.00000 0.00000 0.00000 3.13687 D59 1.04241 -0.00000 -0.00001 0.00001 0.00000 1.04241 D60 -3.12010 0.00000 -0.00000 0.00001 0.00001 -3.12009 D61 1.06561 0.00000 -0.00000 0.00001 0.00001 1.06562 D62 -1.02885 0.00000 -0.00000 0.00001 0.00001 -1.02884 D63 1.88617 -0.00000 0.00003 0.00004 0.00007 1.88624 D64 -1.23840 0.00000 0.00003 0.00004 0.00007 -1.23834 D65 -2.23462 0.00000 0.00003 0.00004 0.00007 -2.23455 D66 0.92400 0.00000 0.00003 0.00004 0.00007 0.92407 D67 -0.14774 -0.00000 0.00003 0.00004 0.00007 -0.14768 D68 3.01087 -0.00000 0.00003 0.00004 0.00006 3.01093 D69 -0.00382 -0.00000 -0.00000 -0.00000 -0.00001 -0.00383 D70 3.12942 -0.00000 -0.00000 -0.00001 -0.00001 3.12941 D71 -3.13806 -0.00000 0.00000 0.00000 0.00000 -3.13806 D72 -0.00482 -0.00000 0.00000 -0.00000 0.00000 -0.00482 D73 -3.13185 0.00000 0.00000 0.00001 0.00001 -3.13184 D74 0.01678 0.00000 0.00000 0.00001 0.00001 0.01679 D75 0.00257 0.00000 -0.00000 0.00000 -0.00000 0.00256 D76 -3.13198 0.00000 -0.00000 0.00000 0.00000 -3.13198 D77 3.13659 0.00000 -0.00000 -0.00000 -0.00000 3.13658 D78 -0.00234 0.00000 -0.00000 -0.00000 -0.00000 -0.00234 D79 0.00318 0.00000 -0.00000 0.00000 -0.00000 0.00318 D80 -3.13574 -0.00000 -0.00000 0.00000 -0.00000 -3.13574 D81 0.00112 -0.00000 0.00000 -0.00000 0.00000 0.00112 D82 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D83 3.13550 -0.00000 0.00000 -0.00000 -0.00000 3.13550 D84 -0.00687 -0.00000 0.00000 -0.00000 -0.00000 -0.00688 D85 0.00364 0.00000 -0.00001 0.00001 0.00001 0.00364 D86 -3.12482 0.00000 -0.00000 -0.00001 -0.00001 -3.12483 D87 3.12880 0.00000 -0.00000 0.00001 0.00001 3.12881 D88 0.00034 -0.00000 -0.00000 -0.00001 -0.00001 0.00034 D89 -2.95834 -0.00000 -0.00005 -0.00014 -0.00018 -2.95852 D90 0.18606 -0.00000 -0.00004 -0.00014 -0.00018 0.18588 D91 0.20028 -0.00000 -0.00005 -0.00014 -0.00019 0.20009 D92 -2.93850 -0.00000 -0.00005 -0.00014 -0.00019 -2.93869 D93 -3.14129 0.00000 -0.00000 0.00000 0.00000 -3.14129 D94 0.00085 0.00000 -0.00000 -0.00000 -0.00000 0.00085 D95 -0.00239 0.00000 -0.00000 0.00000 0.00000 -0.00238 D96 3.13976 0.00000 -0.00000 0.00000 0.00000 3.13976 D97 3.13924 0.00000 0.00000 -0.00000 -0.00000 3.13924 D98 -0.00291 0.00000 0.00000 0.00000 0.00000 -0.00291 D99 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 D100 3.13945 -0.00000 0.00000 -0.00000 0.00000 3.13945 D101 -3.12981 -0.00000 -0.00000 -0.00001 -0.00001 -3.12982 D102 0.02599 -0.00000 -0.00000 -0.00001 -0.00002 0.02597 D103 0.00898 -0.00000 -0.00000 -0.00001 -0.00001 0.00897 D104 -3.11841 -0.00000 -0.00001 -0.00001 -0.00002 -3.11843 D105 3.13139 0.00000 -0.00000 0.00000 0.00000 3.13139 D106 -0.00693 0.00000 0.00000 0.00001 0.00001 -0.00693 D107 -0.00747 -0.00000 0.00000 0.00000 0.00001 -0.00747 D108 3.13739 0.00000 0.00000 0.00001 0.00001 3.13740 D109 -0.00435 0.00000 0.00000 0.00000 0.00001 -0.00434 D110 -3.13922 0.00000 -0.00000 -0.00000 -0.00000 -3.13922 D111 3.12322 0.00000 0.00000 0.00001 0.00002 3.12323 D112 -0.01166 0.00000 0.00000 0.00001 0.00001 -0.01165 D113 0.00137 0.00000 -0.00000 0.00000 -0.00000 0.00137 D114 -3.13818 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13964 0.00000 -0.00000 -0.00000 -0.00000 3.13963 D116 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D117 -0.00189 -0.00000 -0.00000 0.00000 0.00000 -0.00189 D118 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D119 3.13303 -0.00000 0.00000 0.00001 0.00001 3.13304 D120 -0.00561 -0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D122 -3.14118 -0.00000 0.00000 -0.00000 0.00000 -3.14118 D123 -3.14025 0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000646 0.000006 NO RMS Displacement 0.000101 0.000004 NO Predicted change in Energy=-2.564228D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748939 -1.664438 2.622786 2 9 0 -3.555870 -0.969155 1.768344 3 9 0 -6.961827 -0.892982 -1.449280 4 8 0 -0.770957 0.251520 -1.224676 5 7 0 -2.109128 1.983776 0.749088 6 7 0 1.548927 -1.080095 0.259564 7 7 0 -1.832826 2.689695 -0.368544 8 7 0 -3.694668 3.487639 0.625587 9 7 0 8.590473 0.980127 -1.725793 10 6 0 -1.492867 -0.226126 -0.115078 11 6 0 -0.877940 -1.596669 0.293772 12 6 0 -1.355133 0.789107 1.047508 13 6 0 -2.971510 -0.419485 -0.464910 14 6 0 -0.803498 -2.546346 -0.903048 15 6 0 0.481899 -1.426018 0.908995 16 6 0 -3.932438 -0.776931 0.480849 17 6 0 -3.422357 -0.231658 -1.772445 18 6 0 2.645799 -0.977224 1.082644 19 6 0 -5.275418 -0.941808 0.182414 20 6 0 -4.759822 -0.387391 -2.124189 21 6 0 -3.227216 2.461680 1.316750 22 6 0 2.399119 -1.256230 2.404368 23 6 0 -5.667117 -0.739855 -1.134722 24 6 0 3.931013 -0.573817 0.499596 25 6 0 -2.811885 3.580306 -0.395668 26 6 0 5.129827 -0.655558 1.223713 27 6 0 3.964074 -0.089602 -0.816895 28 6 0 6.329456 -0.255727 0.656690 29 6 0 5.158927 0.311450 -1.394511 30 6 0 6.349541 0.232117 -0.658448 31 6 0 7.584831 0.644328 -1.247503 32 1 0 -1.542641 -2.019868 1.054530 33 1 0 -0.300452 1.052150 1.158496 34 1 0 -1.726077 0.385125 1.988254 35 1 0 -0.126113 -2.143169 -1.657111 36 1 0 -1.792385 -2.676786 -1.350582 37 1 0 -0.432906 -3.524813 -0.586459 38 1 0 -0.969576 1.204701 -1.298567 39 1 0 -2.689640 0.037757 -2.525138 40 1 0 -5.988810 -1.215302 0.951104 41 1 0 -5.101288 -0.239699 -3.142950 42 1 0 -3.649732 2.040299 2.217893 43 1 0 3.081141 -1.233116 3.242843 44 1 0 -2.880546 4.322682 -1.178528 45 1 0 5.131386 -1.047214 2.236197 46 1 0 3.035080 -0.031909 -1.374299 47 1 0 7.254506 -0.323000 1.220291 48 1 0 5.179297 0.688352 -2.412151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443520 0.000000 3 F 8.754015 4.686092 0.000000 4 O 4.558941 4.266609 6.299778 0.000000 5 N 4.998875 3.442636 6.054523 2.947398 0.000000 6 N 2.562470 5.324254 8.682632 3.059090 4.796697 7 N 5.879799 4.574096 6.349033 2.793783 1.350469 8 N 7.090722 4.603060 5.845447 4.737512 2.188788 9 N 9.348450 12.788368 15.667133 9.403104 11.027865 10 C 3.819729 2.890563 5.668714 1.407305 2.451576 11 C 2.841766 3.120809 6.367659 2.394354 3.813492 12 C 3.595622 2.907634 6.363835 2.406882 1.443883 13 C 4.992545 2.372980 4.137127 2.422793 2.827217 14 C 3.952129 4.147219 6.399766 2.816480 4.995621 15 C 1.750781 4.153406 7.826534 2.989370 4.285519 16 C 5.224065 1.355137 3.593893 3.736508 3.319325 17 C 6.226606 3.619242 3.615195 2.750169 3.604281 18 C 2.538184 6.239467 9.936006 4.302065 5.611427 19 C 6.539915 2.339395 2.347080 4.867658 4.348051 20 C 7.383161 4.115795 2.357955 4.138643 4.572125 21 C 5.877107 3.476000 5.731667 4.168556 1.341922 22 C 1.713894 5.995735 10.129653 5.049025 5.793261 23 C 7.492629 3.596907 1.341145 4.996328 4.860678 24 C 3.977811 7.603909 11.070409 5.075708 6.564055 25 C 7.021244 5.092549 6.192126 3.991673 2.086442 26 C 4.708229 8.708404 12.385854 6.452647 7.719703 27 C 4.964736 8.000414 10.973634 4.764784 6.605677 28 C 6.082118 9.973185 13.472172 7.362928 8.731185 29 C 6.284171 9.359022 12.180572 5.932619 7.759917 30 C 6.762407 10.268863 13.382219 7.143003 8.752059 31 C 8.187732 11.653922 14.629057 8.365048 9.987659 32 H 2.799481 2.380467 6.075073 3.309000 4.055042 33 H 3.259635 3.880120 7.413363 2.557712 2.075295 34 H 3.275522 2.287045 6.392440 3.354553 2.058627 35 H 4.394590 4.987513 6.952204 2.517412 5.172409 36 H 4.823985 3.969079 5.469445 3.103892 5.121501 37 H 3.893200 4.672194 7.092094 3.844774 5.910834 38 H 5.153859 4.562950 6.350595 0.976455 2.469499 39 H 6.420468 4.494243 4.502813 2.327711 3.852861 40 H 6.956544 2.578307 2.610077 5.840511 5.032578 41 H 8.336591 5.200119 2.599404 4.761600 5.389325 42 H 5.765182 3.044292 5.746501 4.830978 2.129329 43 H 2.451464 6.803950 11.090217 6.082888 6.595915 44 H 7.966728 6.094559 6.628221 4.585505 3.127502 45 H 4.442551 8.700195 12.643272 6.964338 7.988956 46 H 4.885517 7.361743 10.034203 3.819508 5.919006 47 H 6.788877 10.843529 14.476036 8.409281 9.655096 48 H 7.107340 9.824816 12.281475 6.083292 8.049390 6 7 8 9 10 6 N 0.000000 7 N 5.103145 0.000000 8 N 6.963724 2.256428 0.000000 9 N 7.600627 10.649409 12.757010 0.000000 10 C 3.181530 2.946494 4.380475 10.282179 0.000000 11 C 2.481473 4.441102 5.821876 10.018452 1.556818 12 C 3.542363 2.417774 3.596320 10.326798 1.549604 13 C 4.625540 3.312535 4.120408 11.714444 1.531716 14 C 3.005905 5.362959 6.863276 10.067751 2.545496 15 C 1.296138 4.891742 6.455079 8.858929 2.527481 16 C 5.494201 4.140934 4.273645 12.836660 2.570997 17 C 5.437147 3.609964 4.433720 12.073885 2.543585 18 C 1.375199 5.967439 7.768232 6.859861 4.373470 19 C 6.826182 5.034163 4.723893 14.127916 3.861139 20 C 6.779560 4.595438 4.869464 13.426064 3.838688 21 C 6.039318 2.199212 1.322425 12.292675 3.504626 22 C 2.313879 6.416286 7.924809 7.771254 4.749345 23 C 7.357383 5.201022 4.986075 14.373120 4.327581 24 C 2.447093 6.680270 8.640735 5.392372 5.469660 25 C 6.416023 1.323813 1.353091 11.770469 4.038250 26 C 3.732648 7.886985 9.767064 4.832300 6.770292 27 C 2.823610 6.444343 8.575181 4.834665 5.503579 28 C 4.867314 8.737818 10.700318 3.509382 7.860358 29 C 4.207667 7.456089 9.620557 3.511750 6.795020 30 C 5.060685 8.548384 10.636414 2.592397 7.874554 31 C 6.455774 9.677208 11.782189 1.163116 9.189379 32 H 3.327602 4.928421 5.928562 10.927496 2.141955 33 H 2.962221 2.713222 4.211448 9.347346 2.162830 34 H 3.982573 3.298020 3.918904 10.980864 2.202730 35 H 2.758538 5.284870 7.046367 9.259513 2.814416 36 H 4.038113 5.455745 6.747152 11.014424 2.760782 37 H 3.258844 6.373960 7.828322 10.149579 3.496720 38 H 3.740445 1.953292 4.042313 9.572226 1.929183 39 H 5.193228 3.523890 4.778999 11.347598 2.703755 40 H 7.570600 5.853433 5.242776 14.984698 4.725327 41 H 7.517229 5.192448 5.483931 13.818851 4.710509 42 H 6.371654 3.226843 2.152266 12.903459 3.902756 43 H 3.357238 7.251043 8.662975 7.741998 5.762916 44 H 7.132905 2.102484 2.148237 11.960621 4.873216 45 H 4.091719 8.321623 10.052769 5.636733 7.076963 46 H 2.444760 5.667025 7.853424 5.657752 4.703792 47 H 5.835222 9.704655 11.608577 3.487457 8.849244 48 H 4.842009 7.573081 9.788314 3.491754 7.115517 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518808 2.522058 0.000000 14 C 1.529642 3.903103 3.068514 0.000000 15 C 1.502259 2.881084 3.850552 2.488147 0.000000 16 C 3.168111 3.068564 1.394852 3.851788 4.482298 17 C 3.550572 3.642459 1.395776 3.601674 4.884652 18 C 3.663710 4.373627 5.853218 4.278173 2.216763 19 C 4.447364 4.371852 2.449457 4.873483 5.823149 20 C 4.730528 4.799554 2.439733 4.669558 6.144476 21 C 4.799560 2.524815 3.397177 5.990179 5.388691 22 C 3.912753 4.485407 6.146263 4.781230 2.437356 23 C 5.070595 5.068832 2.795994 5.193445 6.515979 24 C 4.920835 5.486447 6.971291 5.317318 3.576345 25 C 5.569249 3.463477 4.003574 6.467373 6.133060 26 C 6.151728 6.646263 8.278819 6.580466 4.721853 27 C 5.191332 5.704567 6.952340 5.364024 4.109774 28 C 7.340054 7.765134 9.369779 7.652369 5.968849 29 C 6.552480 6.973133 8.215986 6.630162 5.495410 30 C 7.515828 7.910911 9.345803 7.677607 6.295674 31 C 8.889100 9.230980 10.638632 8.981265 7.706391 32 H 1.095298 2.815235 2.628990 2.157689 2.114852 33 H 2.845608 1.092639 3.454809 4.177582 2.610678 34 H 2.741918 1.088947 2.866446 4.219514 3.052899 35 H 2.160984 4.174170 3.533937 1.090878 2.732926 36 H 2.169507 4.237268 2.696323 1.093252 3.441290 37 H 2.165779 4.704280 4.012772 1.093144 2.734628 38 H 3.223603 2.413595 2.709373 3.775497 3.728377 39 H 3.728251 3.887060 2.129099 3.586963 4.898424 40 H 5.167060 5.049546 3.426736 5.665423 6.474275 41 H 5.611514 5.714198 3.426395 5.367382 6.999827 42 H 4.961110 2.863646 3.702425 6.235273 5.549679 43 H 4.950102 5.346906 7.144508 5.831243 3.498588 44 H 6.420032 4.446153 4.796423 7.181474 6.979350 45 H 6.339315 6.845435 8.564282 6.879324 4.850020 46 H 4.532402 5.080667 6.087391 4.612933 3.698068 47 H 8.283559 8.682886 10.364391 8.624573 6.868899 48 H 7.016656 7.394468 8.453088 6.966670 6.129120 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747586 0.000000 19 C 1.385583 2.785609 7.972286 0.000000 20 C 2.760893 1.391686 8.091656 2.427681 0.000000 21 C 3.418285 4.103081 6.809786 4.131050 4.722939 22 C 6.634627 7.237755 1.373190 7.995903 8.515465 23 C 2.370771 2.388284 8.606836 1.388906 1.387970 24 C 7.866096 7.703978 1.467807 9.219240 9.080176 25 C 4.583605 4.098689 7.262424 5.181957 4.746036 26 C 9.093472 9.071742 2.508738 10.461136 10.444401 27 C 8.031903 7.449336 2.476685 9.332367 8.826327 28 C 10.276626 10.049832 3.777740 11.634807 11.433403 29 C 9.346362 8.606755 3.756699 10.626989 9.970075 30 C 10.394002 9.846119 4.267506 11.714299 11.222750 31 C 11.732633 11.054461 5.696758 13.036353 12.418675 32 H 2.754112 3.837032 4.316356 3.982013 4.808273 33 H 4.122629 4.470443 3.578340 5.447833 5.721388 34 H 2.913876 4.171408 4.667915 4.197574 5.168421 35 H 4.574450 3.812139 4.068069 5.598434 4.977165 36 H 3.397561 2.968742 5.339155 4.182313 3.826941 37 H 4.575667 4.603069 4.330651 5.541931 5.561495 38 H 3.983935 2.881635 4.847877 5.033992 4.193133 39 H 3.353241 1.084438 6.520214 3.869965 2.151084 40 H 2.154523 3.869361 8.638892 1.083795 3.413690 41 H 3.845354 2.167293 8.855335 3.403134 1.084567 42 H 3.321751 4.597421 7.073044 3.959670 5.097024 43 H 7.551623 8.273542 2.218437 8.904109 9.539443 44 H 5.464985 4.624749 7.983884 5.941584 5.158560 45 H 9.236190 9.481606 2.741117 10.608048 10.829788 46 H 7.248651 6.472782 2.661152 8.503860 7.838954 47 H 11.220542 11.088742 4.656945 12.588054 12.471318 48 H 9.671619 8.674335 4.626699 10.894505 10.001311 21 22 23 24 25 21 C 0.000000 22 C 6.830916 0.000000 23 C 4.713031 8.823603 0.000000 24 C 7.818070 2.537823 9.737692 0.000000 25 C 2.087151 7.641128 5.230902 7.970251 0.000000 26 C 8.919977 3.035048 11.051847 1.402920 9.145257 27 C 7.923139 3.766515 9.658347 1.403105 7.717465 28 C 9.957407 4.416212 12.139246 2.424539 9.969288 29 C 9.072035 4.950318 10.880072 2.424688 8.672770 30 C 10.029289 5.215539 12.065307 2.799977 9.757620 31 C 11.259597 6.621170 13.324519 4.229258 10.836849 32 H 4.794875 4.235880 4.841752 5.688576 5.922500 33 H 3.252347 3.764107 6.105016 4.580744 3.887710 34 H 2.648852 4.459197 5.152704 5.927760 4.131736 35 H 6.298042 4.864060 5.739765 4.855360 6.446920 36 H 5.964666 5.803993 4.337262 6.372042 6.411118 37 H 6.875207 4.702328 5.954287 5.378818 7.495242 38 H 3.676522 5.578174 5.086750 5.514734 3.138921 39 H 4.574330 7.202076 3.376878 7.304525 4.135122 40 H 4.613057 8.512990 2.163379 9.950791 5.908003 41 H 5.540625 9.384145 2.145529 9.744857 5.232720 42 H 1.080805 6.891333 4.799909 8.200844 3.147111 43 H 7.560206 1.081077 9.794814 2.946585 8.434189 44 H 3.132079 8.475628 5.778942 8.555065 1.081067 45 H 9.111747 2.745405 11.316591 2.163512 9.562228 46 H 7.257829 4.022653 8.734232 2.146589 6.942104 47 H 10.845748 5.084067 13.141088 3.409973 10.916929 48 H 9.365834 5.891489 11.014367 3.410213 8.734333 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791788 0.000000 29 C 2.791245 1.386419 2.428838 0.000000 30 C 2.412094 2.412273 1.402848 1.402014 0.000000 31 C 3.718018 3.719404 2.451942 2.453045 1.429282 32 H 6.812620 6.127974 8.077151 7.506255 8.384048 33 H 5.692842 4.836522 6.776284 6.072175 6.942345 34 H 6.976458 6.361764 8.189955 7.671493 8.499650 35 H 6.175520 4.653250 7.112699 5.833161 6.969462 36 H 7.656982 6.333653 8.709476 7.566520 8.673622 37 H 6.515624 5.584551 7.613270 6.829236 7.753792 38 H 6.857491 5.123293 7.696217 6.194002 7.411151 39 H 8.699347 6.870679 9.568399 7.934307 9.231961 40 H 11.136055 10.171180 12.359091 11.493690 12.526794 41 H 11.131775 9.360227 12.045722 10.422707 11.726758 42 H 9.237786 8.468556 10.358246 9.676304 10.560697 43 H 2.933866 4.309137 4.265562 5.311114 5.296170 44 H 9.732405 8.151555 10.447678 8.987199 10.109288 45 H 1.085596 3.406025 2.134634 3.876695 3.391100 46 H 3.395081 1.084923 3.876587 2.151518 3.401147 47 H 2.150550 3.877053 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157104 31 32 33 34 35 31 C 0.000000 32 H 9.783049 0.000000 33 H 8.254262 3.315289 0.000000 34 H 9.860544 2.586403 1.779277 0.000000 35 H 8.209542 3.061822 4.262406 4.716020 0.000000 36 H 9.948498 2.505689 4.735642 4.530731 1.776279 37 H 9.061062 2.487813 4.900103 4.856856 1.774643 38 H 8.572894 4.032780 2.551110 3.470907 3.471055 39 H 10.371357 4.285260 4.506259 4.628156 3.475857 40 H 13.875728 4.519562 6.127133 4.669897 6.483435 41 H 12.857366 5.783754 6.574141 6.173468 5.530215 42 H 11.839473 4.719979 3.649169 2.548094 6.703205 43 H 6.631080 5.175621 4.582806 5.225135 5.926569 44 H 11.093203 6.855981 4.776499 5.183210 7.044372 45 H 4.584416 6.847264 5.922300 7.009840 6.633269 46 H 4.601479 5.550380 4.326200 5.843740 3.811895 47 H 2.671113 8.960839 7.679339 9.041133 8.128099 48 H 2.673002 8.033478 6.550536 8.193881 6.060938 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968081 4.812839 0.000000 39 H 3.090857 4.641468 2.413473 0.000000 40 H 5.004366 6.210153 6.009171 4.953679 0.000000 41 H 4.483393 6.254711 4.749640 2.504939 4.301253 42 H 6.199568 7.013047 4.499661 5.237203 4.204162 43 H 6.850911 5.680137 6.555583 8.257520 9.355019 44 H 7.085637 8.241642 3.658964 4.495596 6.698202 45 H 7.966121 6.713213 7.401853 9.220408 11.195466 46 H 5.504576 4.984777 4.191922 5.839666 9.393535 47 H 9.695150 8.521283 8.735791 10.632235 13.276072 48 H 7.813797 7.251257 6.270193 7.896594 11.817867 41 42 43 44 45 41 H 0.000000 42 H 6.003669 0.000000 43 H 10.426762 7.554496 0.000000 44 H 5.441137 4.163723 9.271306 0.000000 45 H 11.588568 9.308120 2.291593 10.231675 0.000000 46 H 8.328973 7.866676 4.771061 7.348157 4.296629 47 H 13.103834 11.201910 4.726098 11.404208 2.462558 48 H 10.348225 10.060656 6.330343 8.926995 4.962018 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488690 4.303947 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864599 0.0631288 0.0603657 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3622946050 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3079511336 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= 0.000001 -0.000006 -0.000001 Rot= 1.000000 -0.000006 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.55D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1605 752. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 4 cycles NFock= 4 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 -0.000000029 -0.000000063 -0.000001634 2 9 0.000000528 -0.000000288 -0.000000525 3 9 0.000000701 0.000000914 0.000001395 4 8 0.000000330 0.000001070 0.000000507 5 7 0.000002228 0.000000114 -0.000000063 6 7 0.000001907 0.000000373 -0.000001998 7 7 0.000002380 0.000000841 0.000000768 8 7 -0.000000215 0.000000635 0.000002840 9 7 0.000000990 0.000000483 -0.000001709 10 6 0.000000613 -0.000001074 0.000000254 11 6 -0.000001756 0.000001187 -0.000000660 12 6 -0.000000764 -0.000000345 0.000001206 13 6 0.000000422 0.000000907 -0.000000379 14 6 0.000000199 0.000000049 -0.000001351 15 6 -0.000000537 -0.000001423 0.000002418 16 6 -0.000001531 -0.000000188 0.000001488 17 6 -0.000000142 0.000000468 0.000000900 18 6 -0.000001563 -0.000000408 -0.000001798 19 6 0.000002285 0.000000264 0.000002307 20 6 -0.000000417 0.000000963 0.000001168 21 6 -0.000001645 0.000000525 0.000000722 22 6 0.000001064 -0.000001181 -0.000000199 23 6 -0.000001904 0.000000907 -0.000001492 24 6 0.000000198 -0.000000126 -0.000000467 25 6 -0.000001414 -0.000001982 0.000002399 26 6 0.000000239 -0.000001045 -0.000000398 27 6 -0.000000299 -0.000000079 -0.000001500 28 6 0.000000959 -0.000000778 -0.000000251 29 6 -0.000000298 0.000000173 -0.000000849 30 6 0.000000383 0.000000249 -0.000001760 31 6 -0.000002059 -0.000001320 0.000000140 32 1 -0.000000018 -0.000000204 -0.000000659 33 1 0.000000153 -0.000000745 0.000000054 34 1 0.000000635 -0.000000190 0.000000606 35 1 -0.000000438 0.000000389 -0.000000567 36 1 -0.000000311 0.000000691 -0.000000284 37 1 -0.000000487 0.000000415 -0.000000465 38 1 -0.000000654 0.000000096 0.000000075 39 1 -0.000000367 0.000000832 0.000000399 40 1 -0.000000436 0.000000148 0.000000289 41 1 -0.000000559 0.000001244 0.000000694 42 1 0.000000952 0.000000000 0.000001146 43 1 0.000000188 -0.000001490 -0.000000712 44 1 0.000000615 0.000000244 0.000001662 45 1 0.000000217 -0.000000796 -0.000001592 46 1 -0.000000143 0.000000118 -0.000000049 47 1 0.000000107 -0.000000813 -0.000001548 48 1 -0.000000306 0.000000239 -0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002840 RMS 0.000001013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001876 RMS 0.000000435 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= -3.54D-10 DEPred=-2.56D-10 R= 1.38D+00 Trust test= 1.38D+00 RLast= 4.27D-04 DXMaxT set to 2.01D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00183 0.00293 0.00372 0.00531 0.00713 Eigenvalues --- 0.00945 0.01002 0.01332 0.01478 0.01517 Eigenvalues --- 0.01760 0.01826 0.01864 0.02003 0.02048 Eigenvalues --- 0.02060 0.02122 0.02129 0.02164 0.02168 Eigenvalues --- 0.02176 0.02179 0.02198 0.02201 0.02203 Eigenvalues --- 0.02223 0.02243 0.02247 0.02252 0.02265 Eigenvalues --- 0.02436 0.02494 0.02509 0.02715 0.02941 Eigenvalues --- 0.03997 0.04859 0.05094 0.05293 0.05645 Eigenvalues --- 0.05666 0.05704 0.05873 0.06456 0.06592 Eigenvalues --- 0.07290 0.07932 0.08339 0.09205 0.12805 Eigenvalues --- 0.14712 0.15496 0.15914 0.15996 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16008 Eigenvalues --- 0.16061 0.16114 0.16413 0.16595 0.17106 Eigenvalues --- 0.17580 0.19210 0.20550 0.21896 0.22205 Eigenvalues --- 0.22629 0.22789 0.23482 0.23823 0.24164 Eigenvalues --- 0.24409 0.24766 0.24946 0.25004 0.25065 Eigenvalues --- 0.25186 0.25216 0.25876 0.26326 0.27581 Eigenvalues --- 0.27664 0.28821 0.29495 0.30502 0.31910 Eigenvalues --- 0.32753 0.33034 0.34218 0.34404 0.34450 Eigenvalues --- 0.34458 0.34552 0.34725 0.34813 0.35336 Eigenvalues --- 0.35345 0.35392 0.35455 0.35472 0.35552 Eigenvalues --- 0.35644 0.35890 0.35968 0.36020 0.36335 Eigenvalues --- 0.37003 0.41492 0.41576 0.42346 0.42766 Eigenvalues --- 0.43087 0.44399 0.44777 0.45400 0.45896 Eigenvalues --- 0.46483 0.46707 0.47325 0.47408 0.47778 Eigenvalues --- 0.48427 0.48949 0.49024 0.49878 0.52169 Eigenvalues --- 0.52857 0.53663 0.56157 0.56454 0.60862 Eigenvalues --- 0.63531 0.67046 1.27679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.51505852D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.92307 0.07693 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30850 -0.00000 0.00000 -0.00001 -0.00001 3.30849 R2 3.23879 -0.00000 -0.00000 0.00000 0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53440 -0.00000 -0.00000 0.00000 -0.00000 2.53440 R5 2.65942 0.00000 -0.00000 0.00000 0.00000 2.65942 R6 1.84523 -0.00000 -0.00000 0.00000 0.00000 1.84523 R7 2.55202 -0.00000 -0.00000 0.00000 0.00000 2.55202 R8 2.72854 -0.00000 -0.00000 0.00000 -0.00000 2.72854 R9 2.53586 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 0.00000 -0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 -0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94196 -0.00000 0.00000 -0.00001 -0.00001 2.94195 R17 2.92833 0.00000 -0.00000 0.00000 0.00000 2.92833 R18 2.89452 -0.00000 -0.00000 0.00000 0.00000 2.89452 R19 2.89060 0.00000 -0.00000 0.00000 0.00000 2.89061 R20 2.83886 0.00000 -0.00000 0.00000 0.00000 2.83886 R21 2.06981 -0.00000 -0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 -0.00000 -0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 0.00000 -0.00000 0.00000 0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 -0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62990 0.00000 -0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59495 0.00000 -0.00000 0.00000 0.00000 2.59495 R33 2.77375 0.00000 -0.00000 0.00000 0.00000 2.77375 R34 2.62465 0.00000 0.00000 0.00000 0.00000 2.62465 R35 2.04808 0.00000 -0.00000 0.00000 0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 -0.00000 -0.00000 -0.00000 2.04243 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65113 0.00000 -0.00000 0.00000 0.00000 2.65113 R41 2.65148 0.00000 -0.00000 0.00000 0.00000 2.65148 R42 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 -0.00000 -0.00000 0.00000 0.00000 2.61995 R46 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 0.00000 -0.00000 0.00000 0.00000 2.65100 R48 2.05093 -0.00000 -0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 -0.00000 0.00000 0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 -0.00000 0.00000 0.00000 1.56047 A2 1.86151 0.00000 0.00000 -0.00000 -0.00000 1.86151 A3 2.09059 0.00000 -0.00000 0.00000 0.00000 2.09059 A4 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26833 -0.00000 0.00000 -0.00001 -0.00001 2.26833 A6 1.95703 -0.00000 -0.00000 -0.00000 -0.00000 1.95703 A7 1.78985 -0.00000 -0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 -0.00000 -0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 0.00000 0.00000 -0.00000 -0.00000 1.87889 A10 1.90031 -0.00000 -0.00000 -0.00000 -0.00000 1.90030 A11 1.93689 -0.00000 0.00000 0.00000 0.00000 1.93689 A12 1.92264 -0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 -0.00000 -0.00000 0.00000 -0.00000 1.90726 A14 1.91756 0.00000 -0.00000 0.00000 0.00000 1.91756 A15 1.93940 0.00000 -0.00000 0.00000 0.00000 1.93940 A16 1.94452 0.00000 -0.00000 0.00000 0.00000 1.94453 A17 1.85756 -0.00000 -0.00000 0.00000 0.00000 1.85756 A18 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A19 1.91038 -0.00000 0.00000 -0.00000 -0.00000 1.91038 A20 1.88470 0.00000 0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 -0.00000 -0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A23 1.88349 0.00000 0.00000 -0.00000 -0.00000 1.88348 A24 1.89624 -0.00000 -0.00000 -0.00000 -0.00000 1.89624 A25 1.95499 0.00000 0.00000 0.00000 0.00000 1.95499 A26 1.90749 -0.00000 -0.00000 0.00000 0.00000 1.90749 A27 2.14424 -0.00000 0.00000 -0.00000 -0.00000 2.14424 A28 2.10457 0.00000 0.00000 0.00000 0.00000 2.10457 A29 2.03435 0.00000 -0.00000 0.00000 0.00000 2.03435 A30 1.91942 0.00000 0.00000 0.00000 0.00000 1.91942 A31 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A32 1.92369 -0.00000 -0.00000 -0.00000 -0.00000 1.92369 A33 1.89949 0.00000 -0.00000 0.00000 0.00000 1.89949 A34 1.89705 0.00000 -0.00000 0.00000 0.00000 1.89705 A35 1.89485 0.00000 -0.00000 0.00000 0.00000 1.89485 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12172 0.00000 -0.00000 0.00000 0.00000 2.12173 A38 2.17768 -0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A40 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 A41 2.15578 -0.00000 0.00000 -0.00000 -0.00000 2.15577 A42 2.13191 0.00000 -0.00000 -0.00000 -0.00000 2.13191 A43 2.05487 0.00000 0.00000 -0.00000 0.00000 2.05487 A44 2.09637 -0.00000 -0.00000 0.00000 0.00000 2.09637 A45 2.00160 0.00000 0.00000 0.00000 0.00000 2.00160 A46 2.07282 0.00000 0.00000 0.00000 0.00000 2.07282 A47 2.20865 -0.00000 -0.00000 -0.00000 -0.00000 2.20865 A48 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 A49 2.11211 0.00000 0.00000 0.00000 0.00000 2.11211 A50 2.12194 -0.00000 -0.00000 -0.00000 -0.00000 2.12194 A51 2.06741 0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12322 0.00000 -0.00000 -0.00000 -0.00000 2.12322 A53 2.09256 -0.00000 -0.00000 0.00000 0.00000 2.09256 A54 1.92807 0.00000 0.00000 0.00000 0.00000 1.92807 A55 2.14073 -0.00000 -0.00000 0.00000 0.00000 2.14073 A56 2.21437 -0.00000 0.00000 -0.00000 -0.00000 2.21436 A57 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A58 2.11025 -0.00000 0.00000 -0.00000 0.00000 2.11025 A59 2.25087 0.00000 -0.00000 0.00000 0.00000 2.25087 A60 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 A61 2.08615 0.00000 0.00000 0.00000 0.00000 2.08615 A62 2.12777 -0.00000 -0.00000 0.00000 0.00000 2.12777 A63 2.12607 0.00000 -0.00000 0.00000 0.00000 2.12607 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.07631 0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 0.00000 0.00000 0.00000 0.00000 2.00532 A67 2.12210 -0.00000 -0.00000 -0.00000 -0.00000 2.12210 A68 2.15574 -0.00000 -0.00000 0.00000 0.00000 2.15574 A69 2.10797 -0.00000 -0.00000 0.00000 0.00000 2.10797 A70 2.09860 -0.00000 -0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07172 -0.00000 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-0.00000 3.13963 D116 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D117 -0.00189 0.00000 -0.00000 0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 -0.00000 -0.00000 -3.14053 D119 3.13304 -0.00000 -0.00000 0.00000 -0.00000 3.13304 D120 -0.00560 0.00000 -0.00000 -0.00000 -0.00000 -0.00560 D121 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D122 -3.14118 -0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 -0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.448899D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748935 -1.664396 2.622785 2 9 0 -3.555856 -0.969152 1.768341 3 9 0 -6.961823 -0.892990 -1.449273 4 8 0 -0.770955 0.251545 -1.224677 5 7 0 -2.109146 1.983782 0.749097 6 7 0 1.548935 -1.080081 0.259562 7 7 0 -1.832876 2.689697 -0.368546 8 7 0 -3.694727 3.487603 0.625605 9 7 0 8.590502 0.980071 -1.725792 10 6 0 -1.492865 -0.226109 -0.115081 11 6 0 -0.877934 -1.596648 0.293763 12 6 0 -1.355133 0.789122 1.047508 13 6 0 -2.971507 -0.419473 -0.464913 14 6 0 -0.803480 -2.546322 -0.903059 15 6 0 0.481902 -1.425995 0.908994 16 6 0 -3.932431 -0.776927 0.480849 17 6 0 -3.422357 -0.231648 -1.772446 18 6 0 2.645804 -0.977212 1.082643 19 6 0 -5.275409 -0.941809 0.182416 20 6 0 -4.759822 -0.387388 -2.124188 21 6 0 -3.227240 2.461663 1.316770 22 6 0 2.399121 -1.256210 2.404370 23 6 0 -5.667113 -0.739856 -1.134720 24 6 0 3.931024 -0.573819 0.499596 25 6 0 -2.811967 3.580274 -0.395669 26 6 0 5.129836 -0.655571 1.223716 27 6 0 3.964091 -0.089608 -0.816896 28 6 0 6.329470 -0.255754 0.656694 29 6 0 5.158950 0.311430 -1.394511 30 6 0 6.349562 0.232086 -0.658446 31 6 0 7.584857 0.644282 -1.247500 32 1 0 -1.542636 -2.019855 1.054515 33 1 0 -0.300455 1.052175 1.158487 34 1 0 -1.726066 0.385134 1.988257 35 1 0 -0.126083 -2.143146 -1.657113 36 1 0 -1.792362 -2.676757 -1.350606 37 1 0 -0.432897 -3.524790 -0.586466 38 1 0 -0.969604 1.204719 -1.298582 39 1 0 -2.689642 0.037768 -2.525142 40 1 0 -5.988800 -1.215309 0.951106 41 1 0 -5.101291 -0.239698 -3.142948 42 1 0 -3.649730 2.040286 2.217926 43 1 0 3.081141 -1.233098 3.242845 44 1 0 -2.880656 4.322638 -1.178537 45 1 0 5.131388 -1.047224 2.236200 46 1 0 3.035098 -0.031906 -1.374300 47 1 0 7.254519 -0.323036 1.220294 48 1 0 5.179324 0.688329 -2.412152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443497 0.000000 3 F 8.754000 4.686091 0.000000 4 O 4.558932 4.266606 6.299782 0.000000 5 N 4.998854 3.442622 6.054513 2.947403 0.000000 6 N 2.562469 5.324247 8.682633 3.059098 4.796713 7 N 5.879791 4.574070 6.348993 2.793782 1.350469 8 N 7.090696 4.603021 5.845394 4.737516 2.188789 9 N 9.348449 12.788371 15.667151 9.403124 11.027918 10 C 3.819718 2.890558 5.668713 1.407306 2.451576 11 C 2.841767 3.120801 6.367654 2.394352 3.813488 12 C 3.595602 2.907629 6.363835 2.406881 1.443883 13 C 4.992534 2.372980 4.137126 2.422795 2.827211 14 C 3.952134 4.147218 6.399770 2.816479 4.995621 15 C 1.750778 4.153393 7.826530 2.989371 4.285519 16 C 5.224049 1.355136 3.593892 3.736510 3.319313 17 C 6.226596 3.619241 3.615195 2.750174 3.604280 18 C 2.538183 6.239458 9.936005 4.302071 5.611443 19 C 6.539897 2.339395 2.347080 4.867660 4.348037 20 C 7.383151 4.115795 2.357955 4.138650 4.572122 21 C 5.877075 3.475974 5.731649 4.168562 1.341923 22 C 1.713895 5.995722 10.129648 5.049028 5.793267 23 C 7.492615 3.596907 1.341145 4.996331 4.860668 24 C 3.977811 7.603905 11.070414 5.075721 6.564086 25 C 7.021228 5.092503 6.192050 3.991669 2.086440 26 C 4.708229 8.708398 12.385858 6.452660 7.719735 27 C 4.964735 8.000415 10.973647 4.764801 6.605716 28 C 6.082118 9.973182 13.472180 7.362944 8.731225 29 C 6.284170 9.359026 12.180590 5.932638 7.759963 30 C 6.762407 10.268864 13.382233 7.143021 8.752106 31 C 8.187731 11.653924 14.629074 8.365067 9.987710 32 H 2.799485 2.380458 6.075062 3.308998 4.055037 33 H 3.259624 3.880119 7.413360 2.557704 2.075296 34 H 3.275490 2.287047 6.392446 3.354553 2.058626 35 H 4.394586 4.987518 6.952225 2.517421 5.172419 36 H 4.823992 3.969087 5.469451 3.103881 5.121496 37 H 3.893210 4.672181 7.092086 3.844776 5.910830 38 H 5.153865 4.562941 6.350573 0.976455 2.469511 39 H 6.420462 4.494241 4.502814 2.327718 3.852867 40 H 6.956527 2.578311 2.610073 5.840514 5.032564 41 H 8.336582 5.200119 2.599405 4.761607 5.389324 42 H 5.765140 3.044283 5.746514 4.830989 2.129331 43 H 2.451464 6.803937 11.090211 6.082891 6.595921 44 H 7.966716 6.094508 6.628122 4.585496 3.127499 45 H 4.442549 8.700184 12.643270 6.964347 7.988981 46 H 4.885515 7.361746 10.034218 3.819525 5.919042 47 H 6.788877 10.843525 14.476044 8.409296 9.655137 48 H 7.107338 9.824823 12.281497 6.083313 8.049441 6 7 8 9 10 6 N 0.000000 7 N 5.103174 0.000000 8 N 6.963743 2.256431 0.000000 9 N 7.600627 10.649495 12.757101 0.000000 10 C 3.181535 2.946485 4.380465 10.282195 0.000000 11 C 2.481472 4.441094 5.821860 10.018451 1.556814 12 C 3.542371 2.417774 3.596318 10.326825 1.549605 13 C 4.625544 3.312507 4.120379 11.714460 1.531716 14 C 3.005895 5.362952 6.863263 10.067732 2.545496 15 C 1.296139 4.891750 6.455075 8.858930 2.527480 16 C 5.494201 4.140903 4.273602 12.836672 2.570996 17 C 5.437153 3.609936 4.433697 12.073906 2.543586 18 C 1.375197 5.967474 7.768256 6.859861 4.373474 19 C 6.826180 5.034126 4.723840 14.127928 3.861136 20 C 6.779565 4.595404 4.869430 13.426087 3.838690 21 C 6.039328 2.199213 1.322425 12.292734 3.504621 22 C 2.313879 6.416310 7.924819 7.771253 4.749346 23 C 7.357385 5.200983 4.986026 14.373137 4.327580 24 C 2.447093 6.680325 8.640781 5.392371 5.469670 25 C 6.416050 1.323813 1.353090 11.770580 4.038231 26 C 3.732647 7.887045 9.767116 4.832300 6.770301 27 C 2.823611 6.444407 8.575240 4.834665 5.503593 28 C 4.867314 8.737888 10.700384 3.509383 7.860371 29 C 4.207668 7.456164 9.620631 3.511748 6.795037 30 C 5.060686 8.548461 10.636490 2.592397 7.874569 31 C 6.455774 9.677292 11.782275 1.163116 9.189395 32 H 3.327602 4.928410 5.928538 10.927495 2.141952 33 H 2.962233 2.713231 4.211456 9.347373 2.162828 34 H 3.982571 3.298020 3.918898 10.980878 2.202732 35 H 2.758521 5.284876 7.046372 9.259485 2.814425 36 H 4.038103 5.455722 6.747128 11.014400 2.760778 37 H 3.258838 6.373953 7.828302 10.149560 3.496718 38 H 3.740476 1.953295 4.042320 9.572283 1.929183 39 H 5.193236 3.523872 4.778992 11.347623 2.703757 40 H 7.570599 5.853397 5.242719 14.984710 4.725326 41 H 7.517235 5.192417 5.483903 13.818877 4.710511 42 H 6.371655 3.226845 2.152264 12.903497 3.902760 43 H 3.357238 7.251071 8.662988 7.741998 5.762918 44 H 7.132937 2.102481 2.148237 11.960757 4.873193 45 H 4.091717 8.321674 10.052810 5.636734 7.076968 46 H 2.444762 5.667083 7.853478 5.657752 4.703806 47 H 5.835222 9.704727 11.608645 3.487458 8.849257 48 H 4.842010 7.573160 9.788396 3.491752 7.115535 11 12 13 14 15 11 C 0.000000 12 C 2.547106 0.000000 13 C 2.518805 2.522059 0.000000 14 C 1.529643 3.903104 3.068518 0.000000 15 C 1.502260 2.881081 3.850550 2.488147 0.000000 16 C 3.168106 3.068562 1.394853 3.851792 4.482291 17 C 3.550568 3.642462 1.395775 3.601675 4.884652 18 C 3.663709 4.373634 5.853220 4.278163 2.216762 19 C 4.447359 4.371849 2.449456 4.873487 5.823142 20 C 4.730524 4.799556 2.439733 4.669561 6.144475 21 C 4.799549 2.524812 3.397166 5.990173 5.388682 22 C 3.912755 4.485408 6.146263 4.781226 2.437356 23 C 5.070590 5.068832 2.795993 5.193449 6.515975 24 C 4.920835 5.486462 6.971300 5.317305 3.576346 25 C 5.569229 3.463474 4.003526 6.467352 6.133061 26 C 6.151727 6.646278 8.278826 6.580452 4.721853 27 C 5.191333 5.704587 6.952353 5.364009 4.109777 28 C 7.340053 7.765155 9.369790 7.652352 5.968850 29 C 6.552480 6.973157 8.216002 6.630146 5.495412 30 C 7.515827 7.910935 9.345817 7.677590 6.295675 31 C 8.889099 9.231006 10.638648 8.981246 7.706392 32 H 1.095298 2.815237 2.628984 2.157688 2.114852 33 H 2.845610 1.092639 3.454808 4.177582 2.610681 34 H 2.741915 1.088947 2.866454 4.219515 3.052887 35 H 2.160985 4.174175 3.533953 1.090877 2.732921 36 H 2.169507 4.237267 2.696324 1.093251 3.441289 37 H 2.165778 4.704278 4.012768 1.093144 2.734630 38 H 3.223604 2.413606 2.709357 3.775493 3.728393 39 H 3.728247 3.887065 2.129098 3.586960 4.898427 40 H 5.167057 5.049545 3.426737 5.665428 6.474268 41 H 5.611510 5.714201 3.426394 5.367384 6.999828 42 H 4.961103 2.863645 3.702435 6.235276 5.549665 43 H 4.950104 5.346906 7.144508 5.831240 3.498587 44 H 6.420009 4.446148 4.796367 7.181446 6.979353 45 H 6.339312 6.845445 8.564286 6.879309 4.850017 46 H 4.532402 5.080687 6.087405 4.612920 3.698071 47 H 8.283559 8.682907 10.364402 8.624557 6.868899 48 H 7.016657 7.394494 8.453107 6.966654 6.129123 16 17 18 19 20 16 C 0.000000 17 C 2.373783 0.000000 18 C 6.608741 6.747591 0.000000 19 C 1.385582 2.785609 7.972282 0.000000 20 C 2.760894 1.391686 8.091660 2.427681 0.000000 21 C 3.418263 4.103078 6.809796 4.131026 4.722932 22 C 6.634621 7.237757 1.373191 7.995895 8.515466 23 C 2.370771 2.388284 8.606836 1.388907 1.387969 24 C 7.866100 7.703990 1.467807 9.219242 9.080187 25 C 4.583549 4.098639 7.262461 5.181888 4.745973 26 C 9.093474 9.071753 2.508738 10.461136 10.444411 27 C 8.031912 7.449353 2.476685 9.332375 8.826344 28 C 10.276631 10.049847 3.777741 11.634811 11.433417 29 C 9.346374 8.606776 3.756700 10.627001 9.970096 30 C 10.394012 9.846138 4.267506 11.714308 11.222770 31 C 11.732645 11.054482 5.696758 13.036364 12.418697 32 H 2.754104 3.837023 4.316356 3.982002 4.808264 33 H 4.122628 4.470441 3.578353 5.447830 5.721386 34 H 2.913882 4.171416 4.667909 4.197579 5.168430 35 H 4.574464 3.812157 4.068050 5.598449 4.977186 36 H 3.397570 2.968735 5.339145 4.182322 3.826939 37 H 4.575659 4.603065 4.330644 5.541922 5.561490 38 H 3.983922 2.881613 4.847911 5.033974 4.193111 39 H 3.353242 1.084438 6.520221 3.869965 2.151085 40 H 2.154524 3.869361 8.638888 1.083796 3.413689 41 H 3.845355 2.167294 8.855340 3.403135 1.084567 42 H 3.321753 4.597440 7.073041 3.959675 5.097044 43 H 7.551616 8.273544 2.218438 8.904100 9.539443 44 H 5.464920 4.624683 7.983929 5.941501 5.158475 45 H 9.236186 9.481612 2.741117 10.608043 10.829793 46 H 7.248662 6.472800 2.661151 8.503871 7.838972 47 H 11.220546 11.088757 4.656946 12.588057 12.471332 48 H 9.671635 8.674359 4.626699 10.894521 10.001336 21 22 23 24 25 21 C 0.000000 22 C 6.830914 0.000000 23 C 4.713014 8.823599 0.000000 24 C 7.818098 2.537823 9.737699 0.000000 25 C 2.087148 7.641153 5.230829 7.970314 0.000000 26 C 8.920007 3.035048 11.051852 1.402920 9.145327 27 C 7.923178 3.766515 9.658360 1.403105 7.717540 28 C 9.957447 4.416211 12.139255 2.424539 9.969375 29 C 9.072084 4.950317 10.880088 2.424688 8.672862 30 C 10.029338 5.215539 12.065321 2.799977 9.757716 31 C 11.259653 6.621169 13.324536 4.229257 10.836955 32 H 4.794859 4.235883 4.841741 5.688576 5.922472 33 H 3.252350 3.764117 6.105014 4.580765 3.887721 34 H 2.648847 4.459185 5.152711 5.927762 4.131730 35 H 6.298049 4.864047 5.739784 4.855337 6.446918 36 H 5.964656 5.803992 4.337267 6.372027 6.411078 37 H 6.875193 4.702327 5.954280 5.378807 7.495219 38 H 3.676532 5.578201 5.086728 5.514780 3.138919 39 H 4.574337 7.202081 3.376877 7.304539 4.135089 40 H 4.613030 8.512983 2.163378 9.950793 5.907934 41 H 5.540623 9.384147 2.145529 9.744869 5.232660 42 H 1.080805 6.891317 4.799923 8.200855 3.147107 43 H 7.560205 1.081077 9.794810 2.946585 8.434219 44 H 3.132077 8.475660 5.778850 8.555139 1.081067 45 H 9.111767 2.745403 11.316589 2.163511 9.562288 46 H 7.257866 4.022652 8.734247 2.146588 6.942170 47 H 10.845789 5.084067 13.141096 3.409974 10.917019 48 H 9.365890 5.891489 11.014388 3.410212 8.734431 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791245 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718017 3.719403 2.451942 2.453044 1.429281 32 H 6.812619 6.127975 8.077150 7.506255 8.384048 33 H 5.692865 4.836544 6.776310 6.072199 6.942371 34 H 6.976459 6.361772 8.189961 7.671505 8.499660 35 H 6.175496 4.653226 7.112673 5.833136 6.969436 36 H 7.656967 6.333635 8.709457 7.566500 8.673601 37 H 6.515610 5.584539 7.613254 6.829222 7.753776 38 H 6.857539 5.123344 7.696270 6.194057 7.411206 39 H 8.699362 6.870699 9.568418 7.934331 9.231984 40 H 11.136054 10.171189 12.359094 11.493702 12.526803 41 H 11.131787 9.360246 12.045739 10.422731 11.726780 42 H 9.237796 8.468581 10.358266 9.676336 10.560726 43 H 2.933867 4.309138 4.265562 5.311114 5.296170 44 H 9.732491 8.151642 10.447783 8.987308 10.109403 45 H 1.085596 3.406025 2.134634 3.876695 3.391100 46 H 3.395081 1.084923 3.876588 2.151519 3.401148 47 H 2.150551 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157104 31 32 33 34 35 31 C 0.000000 32 H 9.783048 0.000000 33 H 8.254289 3.315297 0.000000 34 H 9.860556 2.586406 1.779277 0.000000 35 H 8.209515 3.061821 4.262404 4.716022 0.000000 36 H 9.948475 2.505691 4.735638 4.530736 1.776280 37 H 9.061043 2.487804 4.900104 4.856850 1.774644 38 H 8.572952 4.032780 2.551121 3.470916 3.471062 39 H 10.371382 4.285252 4.506258 4.628164 3.475873 40 H 13.875738 4.519554 6.127134 4.669904 6.483451 41 H 12.857391 5.783744 6.574140 6.173478 5.530237 42 H 11.839508 4.719970 3.649166 2.548089 6.703217 43 H 6.631080 5.175624 4.582817 5.225123 5.926556 44 H 11.093332 6.855950 4.776510 5.183204 7.044365 45 H 4.584416 6.847261 5.922319 7.009836 6.633245 46 H 4.601479 5.550381 4.326218 5.843748 3.811874 47 H 2.671112 8.960838 7.679366 9.041138 8.128073 48 H 2.673002 8.033479 6.550559 8.193896 6.060915 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968058 4.812839 0.000000 39 H 3.090840 4.641464 2.413453 0.000000 40 H 5.004378 6.210145 6.009156 4.953679 0.000000 41 H 4.483388 6.254706 4.749617 2.504940 4.301252 42 H 6.199575 7.013038 4.499675 5.237226 4.204163 43 H 6.850910 5.680135 6.555612 8.257525 9.355010 44 H 7.085586 8.241615 3.658955 4.495547 6.698119 45 H 7.966107 6.713199 7.401895 9.220418 11.195460 46 H 5.504558 4.984768 4.191970 5.839687 9.393546 47 H 9.695132 8.521266 8.735845 10.632254 13.276074 48 H 7.813776 7.251244 6.270249 7.896622 11.817883 41 42 43 44 45 41 H 0.000000 42 H 6.003693 0.000000 43 H 10.426764 7.554477 0.000000 44 H 5.441052 4.163720 9.271346 0.000000 45 H 11.588575 9.308119 2.291593 10.231750 0.000000 46 H 8.328993 7.866702 4.771060 7.348233 4.296629 47 H 13.103850 11.201929 4.726099 11.404318 2.462560 48 H 10.348254 10.060696 6.330344 8.927110 4.962018 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488691 4.303947 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864628 0.0631284 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3634030357 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3090593720 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= -0.000001 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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1350. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 1350 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3298. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1350 251. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000624 -0.000001089 -0.000000776 2 9 0.000000376 -0.000000260 0.000000112 3 9 0.000000637 0.000000980 0.000001200 4 8 -0.000000492 0.000000838 0.000000652 5 7 0.000002281 -0.000000436 0.000000941 6 7 0.000001039 -0.000000105 -0.000001758 7 7 -0.000000484 -0.000000182 0.000000875 8 7 -0.000000792 -0.000000434 0.000001260 9 7 0.000000660 0.000000287 -0.000001497 10 6 0.000000430 0.000000039 -0.000000548 11 6 -0.000001029 0.000000020 0.000000029 12 6 -0.000000848 -0.000000192 0.000000964 13 6 0.000000310 0.000000372 0.000000658 14 6 0.000000055 0.000000470 -0.000000789 15 6 -0.000000394 -0.000000534 0.000000566 16 6 -0.000000710 0.000000195 0.000000219 17 6 -0.000000288 0.000000569 0.000000660 18 6 -0.000000214 -0.000000667 -0.000000867 19 6 0.000001394 0.000000262 0.000001578 20 6 0.000000161 0.000001122 0.000000773 21 6 -0.000000493 0.000000488 0.000001304 22 6 0.000000307 -0.000000576 -0.000000674 23 6 -0.000001974 0.000000568 -0.000000187 24 6 -0.000000061 -0.000000201 -0.000000638 25 6 0.000000816 0.000001029 0.000002006 26 6 -0.000000198 -0.000001032 -0.000000596 27 6 -0.000000023 -0.000000194 -0.000000806 28 6 0.000000953 -0.000000569 -0.000000778 29 6 -0.000000489 0.000000153 -0.000001110 30 6 0.000000122 -0.000000049 -0.000001173 31 6 -0.000001375 -0.000000903 -0.000000325 32 1 0.000000103 -0.000000105 -0.000000679 33 1 0.000000297 -0.000000579 0.000000159 34 1 0.000000760 -0.000000262 0.000000645 35 1 -0.000000430 0.000000413 -0.000000643 36 1 -0.000000389 0.000000620 -0.000000385 37 1 -0.000000393 0.000000264 -0.000000660 38 1 -0.000000341 -0.000000021 0.000000458 39 1 -0.000000445 0.000000897 0.000000309 40 1 -0.000000256 0.000000166 0.000000384 41 1 -0.000000565 0.000001248 0.000000688 42 1 0.000000962 -0.000000442 0.000001211 43 1 0.000000130 -0.000001313 -0.000000803 44 1 0.000000318 0.000000441 0.000001655 45 1 0.000000304 -0.000000827 -0.000001415 46 1 -0.000000205 0.000000109 -0.000000279 47 1 0.000000099 -0.000000818 -0.000001425 48 1 -0.000000246 0.000000238 -0.000000495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002281 RMS 0.000000760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001200 RMS 0.000000237 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= -1.45D-10 DEPred=-1.45D-10 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.14D-04 DXMaxT set to 2.01D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00171 0.00303 0.00365 0.00532 0.00654 Eigenvalues --- 0.00879 0.00999 0.01238 0.01347 0.01510 Eigenvalues --- 0.01799 0.01812 0.01863 0.02019 0.02048 Eigenvalues --- 0.02060 0.02122 0.02129 0.02165 0.02168 Eigenvalues --- 0.02172 0.02181 0.02197 0.02201 0.02203 Eigenvalues --- 0.02223 0.02243 0.02246 0.02252 0.02265 Eigenvalues --- 0.02450 0.02485 0.02512 0.02779 0.03851 Eigenvalues --- 0.04313 0.04881 0.05279 0.05504 0.05646 Eigenvalues --- 0.05659 0.05704 0.05889 0.06526 0.06731 Eigenvalues --- 0.07275 0.07930 0.08344 0.09205 0.12687 Eigenvalues --- 0.14728 0.15581 0.15914 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16033 Eigenvalues --- 0.16062 0.16162 0.16526 0.16586 0.17107 Eigenvalues --- 0.17282 0.19234 0.20399 0.22013 0.22304 Eigenvalues --- 0.22749 0.22945 0.23403 0.23973 0.24138 Eigenvalues --- 0.24471 0.24783 0.24901 0.24982 0.25008 Eigenvalues --- 0.25229 0.25390 0.25878 0.26426 0.27461 Eigenvalues --- 0.27708 0.28795 0.29507 0.31114 0.31644 Eigenvalues --- 0.32787 0.33480 0.34211 0.34432 0.34452 Eigenvalues --- 0.34493 0.34569 0.34741 0.34822 0.35337 Eigenvalues --- 0.35346 0.35409 0.35457 0.35468 0.35556 Eigenvalues --- 0.35605 0.35890 0.35956 0.36104 0.36217 Eigenvalues --- 0.36976 0.41303 0.41562 0.42351 0.42815 Eigenvalues --- 0.43524 0.44436 0.44770 0.45524 0.46112 Eigenvalues --- 0.46527 0.46807 0.47174 0.47423 0.47686 Eigenvalues --- 0.48469 0.49201 0.49311 0.49761 0.52210 Eigenvalues --- 0.52963 0.53818 0.56199 0.56540 0.60584 Eigenvalues --- 0.64288 0.65565 1.27096 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.56042020D-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= 1.70834598D-03 Quartic linear search produced a step of 0.25041. Iteration 1 RMS(Cart)= 0.00006760 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 -0.00000 -0.00001 -0.00001 3.30848 R2 3.23879 -0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 -0.00000 -0.00000 -0.00000 -0.00000 2.56083 R4 2.53440 -0.00000 -0.00000 -0.00000 -0.00000 2.53440 R5 2.65942 -0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 -0.00000 -0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 -0.00000 -0.00000 -0.00000 -0.00000 2.59874 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50165 R13 2.49902 0.00000 -0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 -0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 -0.00000 -0.00001 -0.00001 2.94194 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 -0.00000 -0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 -0.00000 -0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 -0.00000 -0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 0.00000 -0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 -0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 -0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 -0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59495 0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 -0.00000 0.00000 0.00000 0.00000 2.77376 R34 2.62465 0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 0.00000 -0.00000 -0.00000 -0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04243 -0.00000 -0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 -0.00000 -0.00000 -0.00000 -0.00000 2.04294 R40 2.65113 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 -0.00000 0.00000 0.00000 0.00000 2.65149 R42 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 0.00000 -0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 -0.00000 -0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 -0.00000 -0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 -0.00000 -0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 0.00000 -0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 -0.00000 -0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 -0.00000 -0.00000 -0.00000 -0.00000 1.86151 A3 2.09059 0.00000 0.00000 0.00000 0.00000 2.09060 A4 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26833 -0.00000 -0.00000 -0.00000 -0.00001 2.26832 A6 1.95703 -0.00000 -0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 0.00000 -0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 -0.00000 -0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 0.00000 -0.00000 0.00000 0.00000 1.87889 A10 1.90030 -0.00000 -0.00000 -0.00000 -0.00000 1.90030 A11 1.93689 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 -0.00000 -0.00000 0.00000 0.00000 1.90726 A14 1.91756 0.00000 0.00000 0.00000 0.00000 1.91756 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.94453 0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 -0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92506 -0.00000 -0.00000 -0.00000 -0.00000 1.92505 A19 1.91038 0.00000 -0.00000 -0.00000 -0.00000 1.91037 A20 1.88470 0.00000 -0.00000 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2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A40 2.04552 0.00000 0.00000 0.00000 0.00000 2.04553 A41 2.15577 0.00000 -0.00000 -0.00000 -0.00000 2.15577 A42 2.13191 0.00000 -0.00000 0.00000 0.00000 2.13191 A43 2.05487 0.00000 0.00000 0.00000 0.00000 2.05487 A44 2.09637 -0.00000 0.00000 -0.00000 -0.00000 2.09637 A45 2.00160 0.00000 0.00000 -0.00000 0.00000 2.00160 A46 2.07282 -0.00000 0.00000 -0.00000 -0.00000 2.07282 A47 2.20865 -0.00000 -0.00000 0.00000 0.00000 2.20865 A48 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 A49 2.11211 0.00000 0.00000 0.00000 0.00000 2.11211 A50 2.12194 -0.00000 -0.00000 -0.00000 -0.00000 2.12194 A51 2.06741 0.00000 -0.00000 -0.00000 -0.00000 2.06741 A52 2.12322 0.00000 -0.00000 -0.00000 -0.00000 2.12322 A53 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A54 1.92807 0.00000 0.00000 0.00000 0.00000 1.92807 A55 2.14073 -0.00000 0.00000 0.00000 0.00000 2.14073 A56 2.21436 0.00000 -0.00000 -0.00000 -0.00000 2.21436 A57 1.92199 0.00000 -0.00000 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3.13945 D101 -3.12982 -0.00000 -0.00000 -0.00000 -0.00000 -3.12983 D102 0.02597 -0.00000 -0.00000 -0.00001 -0.00001 0.02596 D103 0.00897 0.00000 -0.00000 -0.00000 -0.00000 0.00896 D104 -3.11843 -0.00000 0.00000 -0.00001 -0.00001 -3.11844 D105 3.13139 0.00000 0.00000 0.00001 0.00001 3.13140 D106 -0.00693 0.00000 0.00000 0.00001 0.00001 -0.00692 D107 -0.00747 -0.00000 -0.00000 0.00000 0.00000 -0.00746 D108 3.13740 -0.00000 0.00000 0.00000 0.00001 3.13740 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13922 -0.00000 0.00000 -0.00000 -0.00000 -3.13922 D111 3.12323 0.00000 -0.00000 0.00001 0.00001 3.12324 D112 -0.01165 0.00000 0.00000 0.00001 0.00001 -0.01164 D113 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13818 -0.00000 -0.00000 -0.00000 -0.00000 -3.13818 D115 3.13963 0.00000 -0.00000 -0.00000 -0.00000 3.13963 D116 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D117 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D119 3.13304 0.00000 -0.00000 0.00000 0.00000 3.13304 D120 -0.00560 0.00000 -0.00000 0.00000 0.00000 -0.00560 D121 0.00337 0.00000 -0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 -0.00000 -0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000421 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-9.976626D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664407 2.622766 2 9 0 -3.555842 -0.969150 1.768334 3 9 0 -6.961819 -0.892962 -1.449269 4 8 0 -0.770952 0.251581 -1.224675 5 7 0 -2.109160 1.983780 0.749128 6 7 0 1.548944 -1.080077 0.259552 7 7 0 -1.832933 2.689697 -0.368525 8 7 0 -3.694800 3.487544 0.625652 9 7 0 8.590525 0.980020 -1.725796 10 6 0 -1.492859 -0.226090 -0.115083 11 6 0 -0.877928 -1.596631 0.293739 12 6 0 -1.355126 0.789128 1.047517 13 6 0 -2.971501 -0.419451 -0.464917 14 6 0 -0.803463 -2.546290 -0.903096 15 6 0 0.481907 -1.425989 0.908981 16 6 0 -3.932423 -0.776913 0.480847 17 6 0 -3.422352 -0.231620 -1.772447 18 6 0 2.645810 -0.977214 1.082637 19 6 0 -5.275400 -0.941792 0.182415 20 6 0 -4.759820 -0.387356 -2.124188 21 6 0 -3.227261 2.461627 1.316817 22 6 0 2.399121 -1.256218 2.404362 23 6 0 -5.667107 -0.739829 -1.134721 24 6 0 3.931034 -0.573826 0.499595 25 6 0 -2.812053 3.580243 -0.395630 26 6 0 5.129828 -0.655473 1.223758 27 6 0 3.964124 -0.089728 -0.816938 28 6 0 6.329465 -0.255669 0.656736 29 6 0 5.158987 0.311297 -1.394554 30 6 0 6.349580 0.232055 -0.658448 31 6 0 7.584879 0.644238 -1.247502 32 1 0 -1.542631 -2.019854 1.054481 33 1 0 -0.300449 1.052192 1.158482 34 1 0 -1.726041 0.385126 1.988267 35 1 0 -0.126043 -2.143116 -1.657129 36 1 0 -1.792338 -2.676701 -1.350664 37 1 0 -0.432905 -3.524767 -0.586503 38 1 0 -0.969637 1.204747 -1.298587 39 1 0 -2.689639 0.037798 -2.525143 40 1 0 -5.988793 -1.215298 0.951101 41 1 0 -5.101290 -0.239661 -3.142947 42 1 0 -3.649720 2.040245 2.217985 43 1 0 3.081136 -1.233124 3.242842 44 1 0 -2.880779 4.322599 -1.178502 45 1 0 5.131363 -1.047028 2.236279 46 1 0 3.035145 -0.032102 -1.374373 47 1 0 7.254501 -0.322868 1.220369 48 1 0 5.179379 0.688107 -2.412228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443482 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558932 4.266602 6.299782 0.000000 5 N 4.998849 3.442596 6.054494 2.947407 0.000000 6 N 2.562467 5.324243 8.682636 3.059111 4.796731 7 N 5.879803 4.574029 6.348931 2.793780 1.350469 8 N 7.090686 4.602950 5.845301 4.737515 2.188791 9 N 9.348451 12.788371 15.667161 9.403138 11.027966 10 C 3.819713 2.890553 5.668711 1.407307 2.451574 11 C 2.841767 3.120799 6.367649 2.394349 3.813483 12 C 3.595597 2.907622 6.363833 2.406880 1.443882 13 C 4.992528 2.372979 4.137124 2.422794 2.827200 14 C 3.952133 4.147227 6.399777 2.816478 4.995620 15 C 1.750773 4.153384 7.826526 2.989378 4.285522 16 C 5.224038 1.355135 3.593891 3.736509 3.319291 17 C 6.226589 3.619240 3.615196 2.750175 3.604278 18 C 2.538182 6.239449 9.936004 4.302079 5.611457 19 C 6.539884 2.339395 2.347080 4.867657 4.348013 20 C 7.383143 4.115795 2.357955 4.138650 4.572115 21 C 5.877056 3.475926 5.731616 4.168565 1.341924 22 C 1.713895 5.995709 10.129641 5.049032 5.793270 23 C 7.492605 3.596909 1.341145 4.996330 4.860651 24 C 3.977811 7.603899 11.070418 5.075734 6.564111 25 C 7.021232 5.092439 6.191952 3.991666 2.086437 26 C 4.708228 8.708377 12.385855 6.452657 7.719707 27 C 4.964739 8.000432 10.973662 4.764839 6.605814 28 C 6.082117 9.973164 13.472180 7.362944 8.731212 29 C 6.284174 9.359041 12.180606 5.932673 7.760060 30 C 6.762409 10.268863 13.382242 7.143037 8.752148 31 C 8.187732 11.653924 14.629084 8.365083 9.987757 32 H 2.799488 2.380458 6.075051 3.308995 4.055031 33 H 3.259638 3.880119 7.413355 2.557692 2.075298 34 H 3.275466 2.287052 6.392459 3.354552 2.058626 35 H 4.394571 4.987536 6.952260 2.517438 5.172436 36 H 4.823997 3.969108 5.469459 3.103858 5.121482 37 H 3.893211 4.672170 7.092072 3.844781 5.910824 38 H 5.153886 4.562925 6.350538 0.976455 2.469523 39 H 6.420456 4.494240 4.502815 2.327720 3.852876 40 H 6.956517 2.578316 2.610067 5.840513 5.032539 41 H 8.336574 5.200120 2.599407 4.761608 5.389321 42 H 5.765107 3.044250 5.746517 4.830997 2.129332 43 H 2.451462 6.803920 11.090201 6.082897 6.595927 44 H 7.966725 6.094437 6.627993 4.585487 3.127496 45 H 4.442546 8.700148 12.643261 6.964332 7.988904 46 H 4.885519 7.361778 10.034240 3.819589 5.919198 47 H 6.788877 10.843498 14.476039 8.409288 9.655094 48 H 7.107343 9.824850 12.281521 6.083361 8.049580 6 7 8 9 10 6 N 0.000000 7 N 5.103212 0.000000 8 N 6.963766 2.256434 0.000000 9 N 7.600623 10.649585 12.757202 0.000000 10 C 3.181542 2.946472 4.380446 10.282205 0.000000 11 C 2.481472 4.441084 5.821835 10.018445 1.556810 12 C 3.542378 2.417775 3.596316 10.326843 1.549606 13 C 4.625549 3.312466 4.120329 11.714469 1.531716 14 C 3.005885 5.362940 6.863239 10.067706 2.545497 15 C 1.296141 4.891766 6.455072 8.858929 2.527482 16 C 5.494203 4.140854 4.273526 12.836679 2.570994 17 C 5.437158 3.609896 4.433655 12.073917 2.543586 18 C 1.375196 5.967516 7.768283 6.859862 4.373477 19 C 6.826181 5.034066 4.723746 14.127934 3.861133 20 C 6.779571 4.595354 4.869368 13.426099 3.838690 21 C 6.039339 2.199214 1.322424 12.292792 3.504613 22 C 2.313879 6.416341 7.924831 7.771258 4.749345 23 C 7.357388 5.200923 4.985940 14.373146 4.327578 24 C 2.447093 6.680384 8.640830 5.392371 5.469677 25 C 6.416084 1.323814 1.353089 11.770697 4.038211 26 C 3.732655 7.887051 9.767107 4.832301 6.770292 27 C 2.823600 6.444544 8.575375 4.834663 5.503623 28 C 4.867318 8.737911 10.700397 3.509384 7.860365 29 C 4.207660 7.456304 9.620775 3.511747 6.795063 30 C 5.060684 8.548543 10.636573 2.592396 7.874579 31 C 6.455771 9.677380 11.782370 1.163116 9.189405 32 H 3.327601 4.928396 5.928503 10.927490 2.141949 33 H 2.962246 2.713242 4.211468 9.347390 2.162826 34 H 3.982562 3.298020 3.918893 10.980879 2.202735 35 H 2.758496 5.284889 7.046378 9.259441 2.814441 36 H 4.038089 5.455682 6.747080 11.014362 2.760767 37 H 3.258841 6.373944 7.828268 10.149551 3.496714 38 H 3.740517 1.953298 4.042322 9.572341 1.929180 39 H 5.193241 3.523849 4.778976 11.347636 2.703758 40 H 7.570602 5.853338 5.242618 14.984716 4.725326 41 H 7.517241 5.192370 5.483850 13.818891 4.710511 42 H 6.371654 3.226846 2.152262 12.903530 3.902760 43 H 3.357239 7.251108 8.663007 7.742011 5.762917 44 H 7.132977 2.102478 2.148237 11.960902 4.873167 45 H 4.091732 8.321631 10.052742 5.636734 7.076946 46 H 2.444740 5.667284 7.853672 5.657750 4.703856 47 H 5.835230 9.704720 11.608622 3.487459 8.849243 48 H 4.841997 7.573348 9.788596 3.491750 7.115574 11 12 13 14 15 11 C 0.000000 12 C 2.547106 0.000000 13 C 2.518801 2.522060 0.000000 14 C 1.529644 3.903106 3.068523 0.000000 15 C 1.502262 2.881081 3.850550 2.488146 0.000000 16 C 3.168105 3.068560 1.394855 3.851803 4.482288 17 C 3.550560 3.642465 1.395773 3.601673 4.884651 18 C 3.663709 4.373636 5.853221 4.278155 2.216761 19 C 4.447356 4.371846 2.449455 4.873497 5.823137 20 C 4.730518 4.799559 2.439733 4.669563 6.144474 21 C 4.799532 2.524809 3.397146 5.990162 5.388674 22 C 3.912756 4.485403 6.146261 4.781224 2.437355 23 C 5.070586 5.068831 2.795992 5.193456 6.515973 24 C 4.920835 5.486470 6.971305 5.317294 3.576347 25 C 5.569209 3.463470 4.003471 6.467330 6.133069 26 C 6.151735 6.646245 8.278820 6.580474 4.721859 27 C 5.191322 5.704648 6.952376 5.363954 4.109772 28 C 7.340058 7.765131 9.369787 7.652364 5.968854 29 C 6.552470 6.973214 8.216024 6.630094 5.495409 30 C 7.515825 7.910952 9.345826 7.677569 6.295676 31 C 8.889095 9.231024 10.638657 8.981222 7.706391 32 H 1.095298 2.815242 2.628978 2.157686 2.114852 33 H 2.845615 1.092639 3.454805 4.177582 2.610691 34 H 2.741912 1.088947 2.866466 4.219517 3.052872 35 H 2.160986 4.174184 3.533981 1.090877 2.732910 36 H 2.169506 4.237263 2.696321 1.093251 3.441288 37 H 2.165775 4.704276 4.012760 1.093143 2.734634 38 H 3.223605 2.413617 2.709333 3.775487 3.728419 39 H 3.728237 3.887071 2.129097 3.586949 4.898426 40 H 5.167058 5.049544 3.426738 5.665442 6.474266 41 H 5.611503 5.714205 3.426394 5.367382 6.999827 42 H 4.961091 2.863642 3.702439 6.235273 5.549649 43 H 4.950104 5.346903 7.144505 5.831236 3.498585 44 H 6.419984 4.446144 4.796299 7.181415 6.979363 45 H 6.339330 6.845376 8.564270 6.879362 4.850029 46 H 4.532381 5.080793 6.087442 4.612824 3.698060 47 H 8.283568 8.682862 10.364392 8.624586 6.868906 48 H 7.016640 7.394579 8.453138 6.966577 6.129117 16 17 18 19 20 16 C 0.000000 17 C 2.373784 0.000000 18 C 6.608738 6.747593 0.000000 19 C 1.385581 2.785609 7.972278 0.000000 20 C 2.760896 1.391687 8.091663 2.427682 0.000000 21 C 3.418221 4.103072 6.809804 4.130980 4.722918 22 C 6.634614 7.237755 1.373192 7.995886 8.515464 23 C 2.370772 2.388283 8.606835 1.388909 1.387968 24 C 7.866102 7.703997 1.467808 9.219242 9.080195 25 C 4.583475 4.098584 7.262503 5.181796 4.745898 26 C 9.093463 9.071752 2.508741 10.461126 10.444413 27 C 8.031932 7.449374 2.476686 9.332391 8.826363 28 C 10.276624 10.049849 3.777743 11.634803 11.433421 29 C 9.346394 8.606797 3.756700 10.627017 9.970116 30 C 10.394018 9.846149 4.267508 11.714313 11.222782 31 C 11.732651 11.054494 5.696758 13.036369 12.418709 32 H 2.754100 3.837011 4.316356 3.981994 4.808252 33 H 4.122627 4.470436 3.578363 5.447827 5.721382 34 H 2.913893 4.171429 4.667892 4.197590 5.168445 35 H 4.574493 3.812187 4.068023 5.598480 4.977220 36 H 3.397586 2.968714 5.339135 4.182339 3.826929 37 H 4.575650 4.603051 4.330651 5.541909 5.561476 38 H 3.983900 2.881580 4.847952 5.033944 4.193077 39 H 3.353243 1.084438 6.520225 3.869965 2.151086 40 H 2.154525 3.869361 8.638886 1.083796 3.413688 41 H 3.845357 2.167295 8.855343 3.403136 1.084567 42 H 3.321739 4.597458 7.073031 3.959662 5.097062 43 H 7.551606 8.273542 2.218442 8.904088 9.539440 44 H 5.464835 4.624607 7.983981 5.941391 5.158372 45 H 9.236165 9.481605 2.741120 10.608023 10.829790 46 H 7.248696 6.472831 2.661149 8.503898 7.838999 47 H 11.220531 11.088754 4.656949 12.588043 12.471332 48 H 9.671665 8.674388 4.626699 10.894547 10.001363 21 22 23 24 25 21 C 0.000000 22 C 6.830908 0.000000 23 C 4.712983 8.823593 0.000000 24 C 7.818121 2.537824 9.737703 0.000000 25 C 2.087145 7.641180 5.230737 7.970378 0.000000 26 C 8.919973 3.035042 11.051848 1.402921 9.145337 27 C 7.923279 3.766525 9.658376 1.403106 7.717691 28 C 9.957431 4.416209 12.139254 2.424539 9.969406 29 C 9.072189 4.950326 10.880105 2.424688 8.673023 30 C 10.029385 5.215543 12.065329 2.799978 9.757815 31 C 11.259707 6.621172 13.324544 4.229256 10.837066 32 H 4.794837 4.235886 4.841732 5.688577 5.922443 33 H 3.252354 3.764127 6.105009 4.580777 3.887732 34 H 2.648842 4.459160 5.152725 5.927750 4.131725 35 H 6.298060 4.864027 5.739818 4.855307 6.446927 36 H 5.964635 5.803992 4.337273 6.372011 6.411025 37 H 6.875171 4.702336 5.954267 5.378813 7.495195 38 H 3.676541 5.578236 5.086694 5.514831 3.138918 39 H 4.574346 7.202081 3.376877 7.304548 4.135061 40 H 4.612980 8.512976 2.163377 9.950795 5.907840 41 H 5.540617 9.384146 2.145528 9.744878 5.232592 42 H 1.080805 6.891290 4.799927 8.200857 3.147104 43 H 7.560200 1.081076 9.794802 2.946592 8.434254 44 H 3.132074 8.475698 5.778731 8.555219 1.081067 45 H 9.111678 2.745389 11.316580 2.163512 9.562241 46 H 7.258024 4.022663 8.734272 2.146587 6.942384 47 H 10.845739 5.084063 13.141090 3.409975 10.917016 48 H 9.366042 5.891500 11.014413 3.410213 8.734650 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385816 2.791790 0.000000 29 C 2.791245 1.386419 2.428839 0.000000 30 C 2.412095 2.412273 1.402850 1.402014 0.000000 31 C 3.718017 3.719402 2.451941 2.453044 1.429280 32 H 6.812628 6.127965 8.077156 7.506246 8.384045 33 H 5.692828 4.836616 6.776284 6.072262 6.942388 34 H 6.976407 6.361811 8.189919 7.671540 8.499658 35 H 6.175498 4.653149 7.112666 5.833064 6.969397 36 H 7.656983 6.333573 8.709462 7.566437 8.673572 37 H 6.515665 5.584484 7.613297 6.829172 7.753773 38 H 6.857559 5.123441 7.696298 6.194150 7.411265 39 H 8.699365 6.870720 9.568423 7.934353 9.231997 40 H 11.136045 10.171206 12.359087 11.493720 12.526809 41 H 11.131792 9.360263 12.045747 10.422750 11.726793 42 H 9.237741 8.468658 10.358227 9.676416 10.560749 43 H 2.933858 4.309157 4.265561 5.311134 5.296182 44 H 9.732517 8.151813 10.447834 8.987494 10.109527 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084922 3.876588 2.151519 3.401148 47 H 2.150551 3.877055 1.085306 3.410450 2.157957 48 H 3.876603 2.151004 3.410564 1.085385 2.157104 31 32 33 34 35 31 C 0.000000 32 H 9.783044 0.000000 33 H 8.254307 3.315312 0.000000 34 H 9.860556 2.586411 1.779278 0.000000 35 H 8.209473 3.061820 4.262403 4.716027 0.000000 36 H 9.948440 2.505698 4.735629 4.530743 1.776280 37 H 9.061036 2.487788 4.900110 4.856841 1.774645 38 H 8.573011 4.032778 2.551132 3.470927 3.471079 39 H 10.371395 4.285238 4.506253 4.628177 3.475896 40 H 13.875745 4.519553 6.127134 4.669918 6.483483 41 H 12.857405 5.783731 6.574135 6.173493 5.530269 42 H 11.839537 4.719954 3.649166 2.548084 6.703232 43 H 6.631092 5.175625 4.582831 5.225097 5.926534 44 H 11.093470 6.855914 4.776522 5.183198 7.044368 45 H 4.584414 6.847280 5.922243 7.009748 6.633277 46 H 4.601479 5.550362 4.326342 5.843827 3.811750 47 H 2.671111 8.960849 7.679316 9.041076 8.128083 48 H 2.673002 8.033464 6.550652 8.193959 6.060817 36 37 38 39 40 36 H 0.000000 37 H 1.775167 0.000000 38 H 3.968020 4.812842 0.000000 39 H 3.090801 4.641448 2.413424 0.000000 40 H 5.004404 6.210135 6.009130 4.953679 0.000000 41 H 4.483370 6.254690 4.749582 2.504940 4.301251 42 H 6.199573 7.013018 4.499687 5.237253 4.204143 43 H 6.850909 5.680141 6.555651 8.257526 9.354999 44 H 7.085516 8.241584 3.658946 4.495498 6.698005 45 H 7.966155 6.713298 7.401890 9.220416 11.195440 46 H 5.504457 4.984658 4.192114 5.839718 9.393574 47 H 9.695155 8.521335 8.735857 10.632255 13.276060 48 H 7.813686 7.251159 6.270368 7.896651 11.817910 41 42 43 44 45 41 H 0.000000 42 H 6.003717 0.000000 43 H 10.426762 7.554449 0.000000 44 H 5.440949 4.163717 9.271395 0.000000 45 H 11.588577 9.308008 2.291557 10.231718 0.000000 46 H 8.329016 7.866834 4.771084 7.348465 4.296628 47 H 13.103855 11.201856 4.726091 11.404334 2.462558 48 H 10.348278 10.060822 6.330368 8.927360 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488691 4.303947 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864659 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3650677479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3107238765 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= -0.000001 -0.000003 0.000002 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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 3168 2865. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 809 242. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 4 cycles NFock= 4 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 0.000000687 -0.000000539 0.000000508 2 9 0.000000343 -0.000000237 0.000000927 3 9 0.000000422 0.000001051 0.000000939 4 8 -0.000000660 0.000000431 0.000000733 5 7 0.000001203 -0.000000724 0.000001624 6 7 -0.000000734 -0.000000148 -0.000000870 7 7 -0.000001365 0.000000985 0.000002412 8 7 0.000001239 0.000000463 0.000002180 9 7 0.000000069 -0.000000040 -0.000001103 10 6 0.000000114 0.000001326 -0.000001292 11 6 0.000000283 -0.000001812 0.000000757 12 6 -0.000000335 -0.000000394 0.000000742 13 6 -0.000000043 -0.000000418 0.000002032 14 6 -0.000000321 0.000001038 -0.000000198 15 6 0.000000205 -0.000000384 -0.000002239 16 6 0.000000336 0.000000524 -0.000001196 17 6 -0.000000794 0.000000756 0.000000022 18 6 0.000001152 -0.000000251 -0.000000074 19 6 -0.000000177 0.000000277 0.000000385 20 6 0.000000696 0.000001224 0.000000417 21 6 -0.000000635 -0.000000463 0.000001117 22 6 -0.000000265 -0.000001142 -0.000001279 23 6 -0.000001607 0.000000194 0.000001429 24 6 -0.000000320 -0.000000322 -0.000000759 25 6 0.000000603 0.000000846 -0.000001132 26 6 -0.000000430 -0.000000934 -0.000000905 27 6 0.000000185 -0.000000257 -0.000000054 28 6 0.000000877 -0.000000290 -0.000001732 29 6 -0.000000476 0.000000248 -0.000001316 30 6 -0.000000270 -0.000000572 -0.000000142 31 6 -0.000000270 -0.000000288 -0.000001112 32 1 -0.000000010 0.000000096 -0.000000591 33 1 0.000000443 -0.000000461 0.000000339 34 1 0.000000814 -0.000000286 0.000000626 35 1 -0.000000461 0.000000429 -0.000000725 36 1 -0.000000452 0.000000445 -0.000000538 37 1 -0.000000224 0.000000087 -0.000000953 38 1 0.000000101 0.000000113 0.000000742 39 1 -0.000000598 0.000000941 0.000000279 40 1 0.000000033 0.000000184 0.000000558 41 1 -0.000000526 0.000001236 0.000000796 42 1 0.000000890 -0.000000979 0.000001195 43 1 0.000000338 -0.000001255 -0.000000784 44 1 0.000000048 0.000000744 0.000001716 45 1 0.000000368 -0.000001016 -0.000001200 46 1 -0.000000330 0.000000180 -0.000000521 47 1 0.000000055 -0.000000883 -0.000001328 48 1 -0.000000200 0.000000275 -0.000000431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002412 RMS 0.000000833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001623 RMS 0.000000293 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= -6.50D-11 DEPred=-9.98D-11 R= 6.52D-01 Trust test= 6.52D-01 RLast= 2.56D-04 DXMaxT set to 2.01D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00188 0.00312 0.00362 0.00530 0.00605 Eigenvalues --- 0.00855 0.01013 0.01241 0.01343 0.01511 Eigenvalues --- 0.01802 0.01811 0.01858 0.02022 0.02047 Eigenvalues --- 0.02060 0.02122 0.02130 0.02165 0.02169 Eigenvalues --- 0.02171 0.02183 0.02197 0.02201 0.02204 Eigenvalues --- 0.02223 0.02243 0.02246 0.02253 0.02267 Eigenvalues --- 0.02443 0.02488 0.02514 0.02823 0.04028 Eigenvalues --- 0.04552 0.04955 0.05134 0.05379 0.05632 Eigenvalues --- 0.05666 0.05698 0.05895 0.06534 0.06675 Eigenvalues --- 0.07349 0.07965 0.08368 0.09209 0.12572 Eigenvalues --- 0.14767 0.15625 0.15816 0.15908 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16045 0.16097 0.16232 0.16606 0.17076 Eigenvalues --- 0.17227 0.19320 0.20288 0.22000 0.22342 Eigenvalues --- 0.22682 0.23187 0.23366 0.23896 0.24055 Eigenvalues --- 0.24484 0.24587 0.24818 0.24981 0.25010 Eigenvalues --- 0.25199 0.25393 0.25863 0.26103 0.27515 Eigenvalues --- 0.27741 0.28942 0.29542 0.30850 0.32005 Eigenvalues --- 0.32684 0.33990 0.34234 0.34443 0.34454 Eigenvalues --- 0.34557 0.34644 0.34801 0.34899 0.35340 Eigenvalues --- 0.35348 0.35395 0.35439 0.35471 0.35488 Eigenvalues --- 0.35560 0.35893 0.35918 0.36049 0.36714 Eigenvalues --- 0.36981 0.41126 0.41571 0.42333 0.42842 Eigenvalues --- 0.42987 0.44594 0.45154 0.45323 0.46190 Eigenvalues --- 0.46475 0.46856 0.47115 0.47426 0.47683 Eigenvalues --- 0.48149 0.49174 0.49521 0.49725 0.52018 Eigenvalues --- 0.53002 0.53726 0.55311 0.56223 0.61050 Eigenvalues --- 0.64553 0.65774 1.26128 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-7.03007773D-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= 1.88197810D-03 Quartic linear search produced a step of -0.30723. Iteration 1 RMS(Cart)= 0.00001719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30848 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 -0.00000 -0.00000 -0.00000 -0.00000 3.23879 R3 2.56083 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53440 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 -0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 -0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 -0.00000 0.00000 2.72854 R9 2.53587 -0.00000 -0.00000 0.00000 0.00000 2.53587 R10 2.44935 -0.00000 -0.00000 0.00000 -0.00000 2.44935 R11 2.59874 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50165 -0.00000 -0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 -0.00000 0.00000 0.00000 2.19797 R16 2.94194 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 0.00000 -0.00000 0.00000 0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 -0.00000 -0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 -0.00000 -0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 -0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 0.00000 0.00000 -0.00000 0.00000 2.61837 R30 2.62991 -0.00000 -0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 -0.00000 -0.00000 0.00000 0.00000 2.04929 R32 2.59496 -0.00000 -0.00000 0.00000 -0.00000 2.59496 R33 2.77376 -0.00000 -0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 -0.00000 0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 -0.00000 0.00000 -0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04953 -0.00000 -0.00000 0.00000 0.00000 2.04954 R38 2.04242 0.00000 0.00000 -0.00000 0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 -0.00000 0.00000 -0.00000 2.65114 R41 2.65149 -0.00000 -0.00000 0.00000 -0.00000 2.65149 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 0.00000 0.00000 -0.00000 0.00000 2.05021 R47 2.65100 -0.00000 -0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 -0.00000 -0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 0.00000 0.00000 -0.00000 0.00000 2.70095 A1 1.56047 -0.00000 -0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 -0.00000 0.00000 -0.00000 0.00000 1.86151 A3 2.09060 0.00000 -0.00000 0.00000 0.00000 2.09060 A4 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 -0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 -0.00000 -0.00000 0.00000 0.00000 1.87889 A10 1.90030 -0.00000 0.00000 -0.00000 0.00000 1.90030 A11 1.93689 0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 -0.00000 -0.00000 -0.00000 1.92264 A13 1.90726 -0.00000 -0.00000 -0.00000 -0.00000 1.90726 A14 1.91756 0.00000 -0.00000 0.00000 0.00000 1.91757 A15 1.93940 -0.00000 -0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 -0.00000 0.00000 -0.00000 1.94453 A17 1.85756 -0.00000 -0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 0.00000 0.00000 -0.00000 -0.00000 1.92505 A19 1.91037 0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88470 0.00000 0.00000 0.00000 0.00000 1.88470 A21 1.91835 0.00000 0.00000 0.00000 0.00000 1.91835 A22 1.90273 -0.00000 -0.00000 -0.00000 -0.00000 1.90272 A23 1.88348 0.00000 0.00000 0.00000 0.00000 1.88349 A24 1.89623 -0.00000 0.00000 -0.00000 -0.00000 1.89623 A25 1.95499 0.00000 -0.00000 0.00000 0.00000 1.95500 A26 1.90749 -0.00000 -0.00000 -0.00000 -0.00000 1.90749 A27 2.14424 0.00000 0.00000 0.00000 0.00000 2.14424 A28 2.10457 -0.00000 -0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 -0.00000 -0.00000 -0.00000 -0.00000 2.03435 A30 1.91942 0.00000 -0.00000 0.00000 0.00000 1.91942 A31 1.92873 0.00000 0.00000 -0.00000 0.00000 1.92873 A32 1.92369 0.00000 0.00000 -0.00000 0.00000 1.92369 A33 1.89949 -0.00000 -0.00000 -0.00000 -0.00000 1.89949 A34 1.89706 -0.00000 -0.00000 0.00000 -0.00000 1.89706 A35 1.89485 -0.00000 -0.00000 0.00000 -0.00000 1.89485 A36 1.98367 0.00000 -0.00000 0.00000 0.00000 1.98367 A37 2.12173 -0.00000 -0.00000 -0.00000 -0.00000 2.12173 A38 2.17767 0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.08186 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0.00000 1.92199 A58 2.11025 -0.00000 0.00000 -0.00000 -0.00000 2.11025 A59 2.25088 -0.00000 -0.00000 0.00000 -0.00000 2.25088 A60 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08615 -0.00000 -0.00000 0.00000 -0.00000 2.08615 A62 2.12777 -0.00000 -0.00000 -0.00000 -0.00000 2.12777 A63 2.12607 0.00000 -0.00000 0.00000 0.00000 2.12607 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.07631 -0.00000 0.00000 -0.00000 -0.00000 2.07631 A66 2.00532 -0.00000 -0.00000 -0.00000 -0.00000 2.00532 A67 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A68 2.15574 0.00000 -0.00000 0.00000 0.00000 2.15574 A69 2.10797 0.00000 -0.00000 0.00000 0.00000 2.10797 A70 2.09860 0.00000 -0.00000 0.00000 0.00000 2.09860 A71 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A72 2.10719 0.00000 -0.00000 0.00000 0.00000 2.10719 A73 2.07171 -0.00000 0.00000 -0.00000 -0.00000 2.07171 A74 2.10427 -0.00000 -0.00000 0.00000 -0.00000 2.10427 A75 2.09013 -0.00000 0.00000 -0.00000 -0.00000 2.09013 A76 2.10304 0.00000 -0.00000 0.00000 -0.00000 2.10304 A77 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A78 2.09068 -0.00000 -0.00000 -0.00000 -0.00000 2.09068 A79 2.10278 0.00000 0.00000 0.00000 0.00000 2.10278 A80 2.08972 -0.00000 -0.00000 -0.00000 -0.00000 2.08972 A81 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A82 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A83 2.09586 0.00000 -0.00000 0.00000 0.00000 2.09586 A84 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 A85 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D1 0.00526 -0.00000 -0.00000 -0.00000 -0.00001 0.00525 D2 -3.12107 -0.00000 -0.00000 -0.00000 -0.00000 -3.12107 D3 -0.00478 0.00000 0.00000 0.00001 0.00001 -0.00477 D4 3.12494 0.00000 -0.00000 0.00001 0.00000 3.12494 D5 -2.84356 0.00000 0.00001 0.00000 0.00002 -2.84355 D6 -0.75948 0.00000 0.00001 0.00000 0.00002 -0.75946 D7 1.35323 0.00000 0.00001 0.00001 0.00002 1.35325 D8 3.00372 0.00000 0.00001 -0.00001 -0.00000 3.00372 D9 0.01494 0.00000 -0.00000 0.00000 0.00000 0.01494 D10 -1.01658 0.00000 -0.00001 -0.00001 -0.00001 -1.01660 D11 1.06006 -0.00000 -0.00001 -0.00001 -0.00002 1.06005 D12 3.13002 -0.00000 -0.00001 -0.00001 -0.00002 3.13000 D13 1.93673 -0.00000 0.00000 -0.00002 -0.00002 1.93671 D14 -2.26981 -0.00000 0.00001 -0.00002 -0.00002 -2.26983 D15 -0.19986 -0.00000 0.00000 -0.00003 -0.00002 -0.19988 D16 -0.02238 -0.00000 -0.00000 -0.00001 -0.00001 -0.02239 D17 3.12538 -0.00000 -0.00000 -0.00000 -0.00000 3.12538 D18 -2.99074 -0.00000 -0.00001 0.00001 -0.00001 -2.99074 D19 0.15703 -0.00000 -0.00001 0.00001 -0.00000 0.15703 D20 -0.00414 0.00000 0.00000 0.00000 0.00001 -0.00413 D21 3.12163 0.00000 0.00000 -0.00000 0.00000 3.12163 D22 0.00032 0.00000 -0.00000 0.00000 0.00000 0.00032 D23 -3.12623 -0.00000 0.00000 -0.00000 -0.00000 -3.12624 D24 -0.00315 0.00000 0.00000 0.00000 0.00001 -0.00314 D25 3.13092 -0.00000 -0.00000 -0.00000 -0.00000 3.13091 D26 0.01887 0.00000 0.00000 0.00001 0.00001 0.01888 D27 -3.12922 0.00000 0.00000 0.00000 0.00000 -3.12921 D28 -0.00968 -0.00000 -0.00000 -0.00001 -0.00001 -0.00969 D29 3.13961 -0.00000 -0.00000 0.00000 -0.00000 3.13961 D30 -0.91732 -0.00000 -0.00000 0.00001 0.00001 -0.91731 D31 1.23695 -0.00000 -0.00000 0.00001 0.00000 1.23695 D32 -2.99583 -0.00000 -0.00000 0.00001 0.00001 -2.99582 D33 -2.98712 0.00000 -0.00000 0.00001 0.00001 -2.98711 D34 -0.83285 0.00000 -0.00000 0.00001 0.00000 -0.83285 D35 1.21756 0.00000 -0.00000 0.00001 0.00000 1.21756 D36 1.18782 -0.00000 -0.00000 0.00001 0.00000 1.18782 D37 -2.94110 -0.00000 -0.00000 0.00000 0.00000 -2.94110 D38 -0.89069 -0.00000 -0.00000 0.00001 0.00000 -0.89069 D39 1.24339 -0.00000 -0.00000 0.00000 -0.00000 1.24338 D40 -0.83724 0.00000 -0.00000 0.00000 -0.00000 -0.83724 D41 -2.94614 0.00000 -0.00000 0.00001 0.00000 -2.94614 D42 -2.98317 -0.00000 -0.00000 0.00000 -0.00000 -2.98318 D43 1.21939 -0.00000 -0.00000 0.00000 -0.00000 1.21939 D44 -0.88951 0.00000 -0.00000 0.00001 0.00000 -0.88951 D45 -0.88111 -0.00000 -0.00001 -0.00000 -0.00001 -0.88112 D46 -2.96174 -0.00000 -0.00001 0.00000 -0.00000 -2.96174 D47 1.21255 -0.00000 -0.00001 0.00000 -0.00000 1.21255 D48 -3.04563 0.00000 -0.00000 0.00001 0.00001 -3.04563 D49 0.08832 0.00000 -0.00000 0.00001 0.00001 0.08832 D50 1.16822 0.00000 -0.00000 0.00001 0.00001 1.16823 D51 -1.98102 0.00000 -0.00000 0.00001 0.00001 -1.98101 D52 -0.94312 0.00000 -0.00000 0.00001 0.00001 -0.94312 D53 2.19082 0.00000 -0.00000 0.00001 0.00001 2.19083 D54 1.11656 -0.00000 -0.00001 0.00000 -0.00000 1.11656 D55 -0.98092 -0.00000 -0.00001 0.00000 -0.00000 -0.98092 D56 -3.07537 -0.00000 -0.00001 0.00000 -0.00000 -3.07537 D57 -1.04881 0.00000 -0.00001 0.00001 -0.00000 -1.04881 D58 3.13690 0.00000 -0.00001 0.00001 -0.00000 3.13690 D59 1.04245 0.00000 -0.00001 0.00001 -0.00000 1.04244 D60 -3.12005 -0.00000 -0.00001 0.00000 -0.00001 -3.12006 D61 1.06566 -0.00000 -0.00001 0.00000 -0.00001 1.06565 D62 -1.02879 -0.00000 -0.00001 0.00000 -0.00001 -1.02880 D63 1.88621 0.00000 0.00000 0.00001 0.00001 1.88622 D64 -1.23837 0.00000 0.00000 0.00001 0.00002 -1.23835 D65 -2.23456 -0.00000 0.00000 0.00001 0.00001 -2.23456 D66 0.92404 -0.00000 0.00000 0.00001 0.00001 0.92406 D67 -0.14771 0.00000 0.00000 0.00001 0.00001 -0.14770 D68 3.01090 0.00000 0.00000 0.00001 0.00002 3.01092 D69 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00383 D70 3.12941 0.00000 0.00000 0.00000 0.00000 3.12942 D71 -3.13807 0.00000 0.00000 0.00000 0.00000 -3.13807 D72 -0.00482 0.00000 0.00000 0.00000 0.00000 -0.00482 D73 -3.13184 -0.00000 -0.00000 -0.00000 -0.00000 -3.13184 D74 0.01680 -0.00000 -0.00000 -0.00000 -0.00000 0.01679 D75 0.00257 -0.00000 -0.00000 -0.00000 -0.00000 0.00257 D76 -3.13197 -0.00000 -0.00000 -0.00000 -0.00000 -3.13198 D77 3.13659 -0.00000 -0.00000 -0.00000 -0.00000 3.13659 D78 -0.00234 -0.00000 -0.00000 0.00000 -0.00000 -0.00234 D79 0.00318 -0.00000 -0.00000 -0.00000 -0.00000 0.00318 D80 -3.13574 0.00000 -0.00000 0.00000 0.00000 -3.13574 D81 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D82 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D83 3.13550 -0.00000 0.00000 -0.00000 0.00000 3.13550 D84 -0.00688 -0.00000 0.00000 0.00000 0.00000 -0.00688 D85 0.00364 -0.00000 -0.00000 -0.00000 -0.00001 0.00363 D86 -3.12485 -0.00000 0.00000 -0.00001 -0.00000 -3.12485 D87 3.12882 -0.00000 -0.00000 -0.00000 -0.00000 3.12882 D88 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D89 -2.95862 0.00000 0.00003 -0.00003 -0.00000 -2.95862 D90 0.18579 0.00000 0.00003 -0.00004 -0.00001 0.18578 D91 0.19999 0.00000 0.00003 -0.00004 -0.00001 0.19998 D92 -2.93879 0.00000 0.00003 -0.00004 -0.00001 -2.93880 D93 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D94 0.00085 -0.00000 -0.00000 -0.00000 -0.00000 0.00085 D95 -0.00238 -0.00000 -0.00000 -0.00000 -0.00000 -0.00238 D96 3.13976 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D97 3.13924 -0.00000 -0.00000 0.00000 0.00000 3.13924 D98 -0.00291 0.00000 0.00000 0.00000 0.00000 -0.00291 D99 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 D100 3.13945 0.00000 0.00000 0.00000 0.00000 3.13945 D101 -3.12983 -0.00000 0.00000 -0.00000 -0.00000 -3.12983 D102 0.02596 -0.00000 0.00000 -0.00001 -0.00000 0.02595 D103 0.00896 -0.00000 0.00000 -0.00000 0.00000 0.00896 D104 -3.11844 0.00000 0.00000 -0.00000 0.00000 -3.11844 D105 3.13140 0.00000 -0.00000 0.00000 0.00000 3.13140 D106 -0.00692 0.00000 -0.00000 0.00000 0.00000 -0.00692 D107 -0.00746 -0.00000 -0.00000 0.00000 -0.00000 -0.00746 D108 3.13740 -0.00000 -0.00000 0.00000 -0.00000 3.13740 D109 -0.00434 0.00000 -0.00000 0.00000 0.00000 -0.00434 D110 -3.13922 0.00000 0.00000 -0.00000 0.00000 -3.13922 D111 3.12324 -0.00000 -0.00000 0.00000 -0.00000 3.12324 D112 -0.01164 -0.00000 -0.00000 0.00000 0.00000 -0.01164 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13818 0.00000 0.00000 -0.00000 0.00000 -3.13818 D115 3.13963 0.00000 0.00000 -0.00000 0.00000 3.13963 D116 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D117 -0.00189 0.00000 -0.00000 0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D119 3.13304 -0.00000 -0.00000 0.00000 -0.00000 3.13304 D120 -0.00560 0.00000 -0.00000 0.00000 0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 -0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.875901D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748932 -1.664432 2.622762 2 9 0 -3.555845 -0.969129 1.768343 3 9 0 -6.961824 -0.892967 -1.449257 4 8 0 -0.770958 0.251568 -1.224682 5 7 0 -2.109142 1.983782 0.749122 6 7 0 1.548938 -1.080076 0.259551 7 7 0 -1.832902 2.689704 -0.368524 8 7 0 -3.694769 3.487560 0.625640 9 7 0 8.590514 0.980049 -1.725785 10 6 0 -1.492860 -0.226096 -0.115087 11 6 0 -0.877932 -1.596639 0.293738 12 6 0 -1.355117 0.789125 1.047512 13 6 0 -2.971504 -0.419456 -0.464913 14 6 0 -0.803471 -2.546297 -0.903097 15 6 0 0.481903 -1.425999 0.908977 16 6 0 -3.932427 -0.776905 0.480853 17 6 0 -3.422357 -0.231635 -1.772446 18 6 0 2.645805 -0.977221 1.082636 19 6 0 -5.275404 -0.941784 0.182425 20 6 0 -4.759825 -0.387371 -2.124183 21 6 0 -3.227248 2.461632 1.316800 22 6 0 2.399119 -1.256243 2.404357 23 6 0 -5.667113 -0.739834 -1.134711 24 6 0 3.931027 -0.573823 0.499597 25 6 0 -2.812016 3.580256 -0.395637 26 6 0 5.129822 -0.655472 1.223758 27 6 0 3.964115 -0.089715 -0.816932 28 6 0 6.329458 -0.255661 0.656738 29 6 0 5.158976 0.311318 -1.394547 30 6 0 6.349570 0.232073 -0.658443 31 6 0 7.584867 0.644263 -1.247494 32 1 0 -1.542637 -2.019858 1.054480 33 1 0 -0.300438 1.052181 1.158471 34 1 0 -1.726028 0.385128 1.988265 35 1 0 -0.126054 -2.143124 -1.657133 36 1 0 -1.792347 -2.676708 -1.350662 37 1 0 -0.432912 -3.524775 -0.586507 38 1 0 -0.969627 1.204738 -1.298588 39 1 0 -2.689645 0.037775 -2.525145 40 1 0 -5.988797 -1.215280 0.951115 41 1 0 -5.101296 -0.239684 -3.142943 42 1 0 -3.649717 2.040244 2.217961 43 1 0 3.081135 -1.233159 3.242836 44 1 0 -2.880728 4.322619 -1.178505 45 1 0 5.131360 -1.047035 2.236277 46 1 0 3.035135 -0.032088 -1.374365 47 1 0 7.254494 -0.322862 1.220370 48 1 0 5.179367 0.688135 -2.412217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443488 0.000000 3 F 8.753985 4.686091 0.000000 4 O 4.558941 4.266603 6.299780 0.000000 5 N 4.998858 3.442593 6.054509 2.947407 0.000000 6 N 2.562469 5.324244 8.682633 3.059108 4.796713 7 N 5.879809 4.574035 6.348965 2.793786 1.350469 8 N 7.090698 4.602949 5.845328 4.737511 2.188792 9 N 9.348452 12.788365 15.667159 9.403135 11.027932 10 C 3.819719 2.890556 5.668712 1.407306 2.451576 11 C 2.841766 3.120809 6.367647 2.394350 3.813485 12 C 3.595605 2.907621 6.363839 2.406881 1.443882 13 C 4.992529 2.372979 4.137125 2.422793 2.827207 14 C 3.952128 4.147242 6.399774 2.816474 4.995620 15 C 1.750775 4.153391 7.826524 2.989380 4.285520 16 C 5.224040 1.355136 3.593891 3.736508 3.319296 17 C 6.226589 3.619240 3.615195 2.750173 3.604291 18 C 2.538183 6.239449 9.936002 4.302082 5.611443 19 C 6.539885 2.339394 2.347080 4.867657 4.348023 20 C 7.383141 4.115795 2.357955 4.138648 4.572130 21 C 5.877069 3.475915 5.731620 4.168558 1.341924 22 C 1.713895 5.995710 10.129638 5.049040 5.793270 23 C 7.492604 3.596908 1.341144 4.996329 4.860665 24 C 3.977812 7.603897 11.070415 5.075734 6.564088 25 C 7.021242 5.092445 6.191991 3.991666 2.086441 26 C 4.708228 8.708374 12.385852 6.452658 7.719686 27 C 4.964739 8.000427 10.973660 4.764835 6.605783 28 C 6.082118 9.973161 13.472178 7.362943 8.731187 29 C 6.284174 9.359035 12.180603 5.932667 7.760025 30 C 6.762409 10.268857 13.382239 7.143033 8.752116 31 C 8.187733 11.653917 14.629081 8.365079 9.987723 32 H 2.799486 2.380470 6.075045 3.308995 4.055035 33 H 3.259649 3.880118 7.413361 2.557692 2.075297 34 H 3.275470 2.287053 6.392468 3.354553 2.058627 35 H 4.394570 4.987546 6.952256 2.517432 5.172432 36 H 4.823992 3.969124 5.469456 3.103854 5.121486 37 H 3.893204 4.672190 7.092069 3.844777 5.910825 38 H 5.153888 4.562925 6.350551 0.976455 2.469519 39 H 6.420457 4.494241 4.502814 2.327718 3.852889 40 H 6.956517 2.578315 2.610068 5.840512 5.032546 41 H 8.336572 5.200119 2.599407 4.761605 5.389338 42 H 5.765119 3.044223 5.746501 4.830984 2.129330 43 H 2.451460 6.803921 11.090198 6.082907 6.595930 44 H 7.966734 6.094448 6.628046 4.585490 3.127499 45 H 4.442547 8.700148 12.643260 6.964335 7.988889 46 H 4.885519 7.361772 10.034237 3.819582 5.919165 47 H 6.788877 10.843495 14.476037 8.409288 9.655070 48 H 7.107344 9.824843 12.281518 6.083354 8.049542 6 7 8 9 10 6 N 0.000000 7 N 5.103192 0.000000 8 N 6.963748 2.256432 0.000000 9 N 7.600623 10.649539 12.757155 0.000000 10 C 3.181536 2.946481 4.380448 10.282197 0.000000 11 C 2.481472 4.441092 5.821839 10.018446 1.556812 12 C 3.542363 2.417775 3.596317 10.326820 1.549607 13 C 4.625545 3.312488 4.120338 11.714464 1.531716 14 C 3.005891 5.362947 6.863241 10.067715 2.545496 15 C 1.296141 4.891763 6.455070 8.858928 2.527481 16 C 5.494201 4.140872 4.273535 12.836673 2.570996 17 C 5.437154 3.609929 4.433671 12.073916 2.543586 18 C 1.375197 5.967497 7.768268 6.859862 4.373474 19 C 6.826179 5.034091 4.723763 14.127930 3.861135 20 C 6.779566 4.595390 4.869390 13.426098 3.838690 21 C 6.039323 2.199212 1.322425 12.292758 3.504609 22 C 2.313879 6.416336 7.924832 7.771258 4.749347 23 C 7.357386 5.200956 4.985964 14.373145 4.327580 24 C 2.447093 6.680353 8.640803 5.392371 5.469671 25 C 6.416065 1.323813 1.353090 11.770644 4.038217 26 C 3.732655 7.887021 9.767081 4.832300 6.770287 27 C 2.823599 6.444506 8.575338 4.834664 5.503614 28 C 4.867319 8.737876 10.700365 3.509383 7.860360 29 C 4.207659 7.456260 9.620731 3.511748 6.795054 30 C 5.060683 8.548501 10.636532 2.592396 7.874571 31 C 6.455770 9.677335 11.782325 1.163117 9.189397 32 H 3.327603 4.928405 5.928510 10.927492 2.141949 33 H 2.962224 2.713234 4.211468 9.347361 2.162825 34 H 3.982546 3.298022 3.918900 10.980853 2.202737 35 H 2.758504 5.284890 7.046373 9.259454 2.814438 36 H 4.038095 5.455696 6.747086 11.014373 2.760768 37 H 3.258849 6.373950 7.828273 10.149563 3.496714 38 H 3.740500 1.953302 4.042318 9.572318 1.929180 39 H 5.193237 3.523883 4.778989 11.347636 2.703758 40 H 7.570601 5.853359 5.242633 14.984712 4.725328 41 H 7.517236 5.192409 5.483875 13.818891 4.710511 42 H 6.371639 3.226844 2.152264 12.903504 3.902748 43 H 3.357239 7.251106 8.663012 7.742012 5.762920 44 H 7.132956 2.102480 2.148238 11.960840 4.873177 45 H 4.091734 8.321608 10.052724 5.636732 7.076945 46 H 2.444738 5.667244 7.853633 5.657751 4.703846 47 H 5.835231 9.704685 11.608591 3.487457 8.849238 48 H 4.841996 7.573300 9.788547 3.491752 7.115563 11 12 13 14 15 11 C 0.000000 12 C 2.547106 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529643 3.903105 3.068522 0.000000 15 C 1.502261 2.881078 3.850549 2.488145 0.000000 16 C 3.168109 3.068562 1.394854 3.851809 4.482290 17 C 3.550556 3.642470 1.395774 3.601665 4.884648 18 C 3.663709 4.373624 5.853219 4.278159 2.216762 19 C 4.447358 4.371850 2.449455 4.873501 5.823138 20 C 4.730514 4.799565 2.439733 4.669556 6.144471 21 C 4.799532 2.524811 3.397142 5.990158 5.388673 22 C 3.912754 4.485404 6.146260 4.781221 2.437354 23 C 5.070585 5.068838 2.795993 5.193454 6.515971 24 C 4.920835 5.486452 6.971301 5.317300 3.576346 25 C 5.569216 3.463473 4.003490 6.467335 6.133067 26 C 6.151735 6.646230 8.278817 6.580479 4.721859 27 C 5.191323 5.704625 6.952371 5.363963 4.109771 28 C 7.340059 7.765114 9.369783 7.652371 5.968854 29 C 6.552470 6.973189 8.216018 6.630103 5.495407 30 C 7.515825 7.910929 9.345821 7.677577 6.295675 31 C 8.889095 9.231000 10.638652 8.981231 7.706390 32 H 1.095297 2.815244 2.628974 2.157687 2.114853 33 H 2.845613 1.092639 3.454806 4.177577 2.610687 34 H 2.741913 1.088946 2.866470 4.219518 3.052868 35 H 2.160986 4.174180 3.533979 1.090877 2.732910 36 H 2.169506 4.237264 2.696322 1.093251 3.441287 37 H 2.165775 4.704276 4.012760 1.093144 2.734633 38 H 3.223604 2.413612 2.709341 3.775485 3.728412 39 H 3.728232 3.887077 2.129098 3.586938 4.898423 40 H 5.167061 5.049547 3.426738 5.665449 6.474268 41 H 5.611498 5.714212 3.426394 5.367371 6.999822 42 H 4.961083 2.863641 3.702419 6.235261 5.549646 43 H 4.950102 5.346907 7.144505 5.831231 3.498584 44 H 6.419993 4.446147 4.796324 7.181425 6.979361 45 H 6.339331 6.845366 8.564268 6.879366 4.850030 46 H 4.532382 5.080767 6.087436 4.612834 3.698058 47 H 8.283569 8.682846 10.364389 8.624592 6.868906 48 H 7.016641 7.394552 8.453132 6.966588 6.129116 16 17 18 19 20 16 C 0.000000 17 C 2.373783 0.000000 18 C 6.608737 6.747591 0.000000 19 C 1.385581 2.785608 7.972277 0.000000 20 C 2.760895 1.391687 8.091660 2.427682 0.000000 21 C 3.418216 4.103072 6.809794 4.130979 4.722920 22 C 6.634613 7.237754 1.373191 7.995885 8.515462 23 C 2.370772 2.388283 8.606834 1.388909 1.387968 24 C 7.866098 7.703995 1.467808 9.219239 9.080192 25 C 4.583492 4.098614 7.262486 5.181823 4.745935 26 C 9.093460 9.071750 2.508741 10.461123 10.444411 27 C 8.031927 7.449371 2.476685 9.332388 8.826360 28 C 10.276620 10.049847 3.777743 11.634800 11.433419 29 C 9.346387 8.606793 3.756700 10.627013 9.970113 30 C 10.394012 9.846146 4.267508 11.714309 11.222779 31 C 11.732645 11.054491 5.696758 13.036365 12.418707 32 H 2.754101 3.837004 4.316357 3.981994 4.808244 33 H 4.122628 4.470441 3.578348 5.447831 5.721386 34 H 2.913898 4.171435 4.667877 4.197598 5.168453 35 H 4.574496 3.812178 4.068030 5.598482 4.977211 36 H 3.397593 2.968706 5.339138 4.182344 3.826920 37 H 4.575659 4.603043 4.330655 5.541916 5.561468 38 H 3.983905 2.881596 4.847940 5.033952 4.193091 39 H 3.353243 1.084438 6.520225 3.869964 2.151084 40 H 2.154525 3.869361 8.638885 1.083796 3.413688 41 H 3.845356 2.167294 8.855341 3.403136 1.084567 42 H 3.321715 4.597442 7.073023 3.959641 5.097045 43 H 7.551606 8.273543 2.218441 8.904087 9.539439 44 H 5.464859 4.624647 7.983961 5.941426 5.158422 45 H 9.236163 9.481604 2.741121 10.608022 10.829788 46 H 7.248690 6.472828 2.661148 8.503894 7.838996 47 H 11.220528 11.088752 4.656949 12.588040 12.471330 48 H 9.671658 8.674384 4.626699 10.894542 10.001360 21 22 23 24 25 21 C 0.000000 22 C 6.830913 0.000000 23 C 4.712986 8.823592 0.000000 24 C 7.818101 2.537824 9.737701 0.000000 25 C 2.087147 7.641179 5.230773 7.970348 0.000000 26 C 8.919956 3.035043 11.051846 1.402921 9.145307 27 C 7.923250 3.766525 9.658374 1.403105 7.717651 28 C 9.957409 4.416210 12.139252 2.424540 9.969369 29 C 9.072155 4.950326 10.880103 2.424688 8.672975 30 C 10.029355 5.215543 12.065327 2.799977 9.757769 31 C 11.259675 6.621173 13.324542 4.229256 10.837016 32 H 4.794838 4.235884 4.841727 5.688578 5.922452 33 H 3.252359 3.764128 6.105015 4.580753 3.887729 34 H 2.648848 4.459155 5.152734 5.927730 4.131731 35 H 6.298052 4.864027 5.739815 4.855316 6.446925 36 H 5.964632 5.803988 4.337271 6.372017 6.411037 37 H 6.875170 4.702330 5.954266 5.378820 7.495201 38 H 3.676533 5.578232 5.086707 5.514813 3.138918 39 H 4.574346 7.202082 3.376877 7.304548 4.135088 40 H 4.612978 8.512974 2.163377 9.950791 5.907863 41 H 5.540621 9.384144 2.145529 9.744876 5.232632 42 H 1.080805 6.891297 4.799909 8.200841 3.147106 43 H 7.560211 1.081076 9.794801 2.946592 8.434257 44 H 3.132076 8.475694 5.778779 8.555184 1.081067 45 H 9.111669 2.745390 11.316579 2.163512 9.562218 46 H 7.257992 4.022663 8.734269 2.146587 6.942342 47 H 10.845719 5.084063 13.141088 3.409975 10.916980 48 H 9.366004 5.891500 11.014410 3.410213 8.734595 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791790 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402850 1.402014 0.000000 31 C 3.718016 3.719402 2.451941 2.453044 1.429280 32 H 6.812630 6.127966 8.077158 7.506246 8.384046 33 H 5.692809 4.836585 6.776261 6.072230 6.942360 34 H 6.976389 6.361787 8.189898 7.671515 8.499633 35 H 6.175506 4.653161 7.112676 5.833076 6.969408 36 H 7.656988 6.333582 8.709469 7.566447 8.673580 37 H 6.515671 5.584495 7.613306 6.829184 7.753783 38 H 6.857543 5.123418 7.696279 6.194125 7.411242 39 H 8.699364 6.870718 9.568423 7.934351 9.231996 40 H 11.136042 10.171202 12.359084 11.493715 12.526804 41 H 11.131790 9.360262 12.045745 10.422748 11.726792 42 H 9.237729 8.468633 10.358211 9.676387 10.560726 43 H 2.933858 4.309158 4.265562 5.311135 5.296183 44 H 9.732481 8.151767 10.447790 8.987439 10.109473 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877055 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157104 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254278 3.315313 0.000000 34 H 9.860530 2.586415 1.779277 0.000000 35 H 8.209484 3.061821 4.262395 4.716025 0.000000 36 H 9.948450 2.505697 4.735627 4.530747 1.776280 37 H 9.061047 2.487791 4.900105 4.856844 1.774645 38 H 8.572988 4.032777 2.551123 3.470923 3.471072 39 H 10.371395 4.285230 4.506258 4.628183 3.475883 40 H 13.875740 4.519554 6.127137 4.669924 6.483487 41 H 12.857404 5.783722 6.574140 6.173502 5.530257 42 H 11.839512 4.719947 3.649172 2.548088 6.703217 43 H 6.631093 5.175622 4.582837 5.225094 5.926533 44 H 11.093411 6.855927 4.776517 5.183204 7.044370 45 H 4.584413 6.847282 5.922230 7.009734 6.633284 46 H 4.601479 5.550362 4.326308 5.843802 3.811764 47 H 2.671110 8.960850 7.679295 9.041056 8.128091 48 H 2.673002 8.033465 6.550618 8.193932 6.060831 36 37 38 39 40 36 H 0.000000 37 H 1.775167 0.000000 38 H 3.968022 4.812839 0.000000 39 H 3.090788 4.641436 2.413443 0.000000 40 H 5.004412 6.210145 6.009136 4.953679 0.000000 41 H 4.483358 6.254678 4.749599 2.504939 4.301251 42 H 6.199559 7.013010 4.499675 5.237239 4.204121 43 H 6.850904 5.680132 6.555650 8.257529 9.354997 44 H 7.085534 8.241594 3.658950 4.495536 6.698037 45 H 7.966159 6.713303 7.401878 9.220416 11.195439 46 H 5.504468 4.984671 4.192088 5.839716 9.393570 47 H 9.695161 8.521342 8.735839 10.632255 13.276057 48 H 7.813697 7.251173 6.270341 7.896649 11.817905 41 42 43 44 45 41 H 0.000000 42 H 6.003703 0.000000 43 H 10.426761 7.554462 0.000000 44 H 5.441007 4.163720 9.271394 0.000000 45 H 11.588575 9.308004 2.291556 10.231690 0.000000 46 H 8.329014 7.866805 4.771084 7.348420 4.296628 47 H 13.103854 11.201843 4.726092 11.404290 2.462558 48 H 10.348277 10.060789 6.330370 8.927298 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303947 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864649 0.0631283 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3648169457 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3104731296 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2429. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2515 2073. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2429. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 3348 2807. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000566 -0.000001043 -0.000000385 2 9 0.000000379 -0.000000250 0.000000505 3 9 -0.000000028 0.000000962 0.000000910 4 8 -0.000000292 0.000000623 0.000000585 5 7 0.000000147 0.000000159 0.000000722 6 7 -0.000000397 -0.000000482 -0.000000619 7 7 0.000000004 0.000000189 0.000000878 8 7 0.000000077 -0.000000697 0.000001884 9 7 -0.000000141 -0.000000120 -0.000001071 10 6 -0.000000253 0.000000571 -0.000000331 11 6 0.000000119 -0.000000611 -0.000000024 12 6 -0.000000019 -0.000000393 0.000000391 13 6 -0.000000044 0.000000187 0.000000975 14 6 -0.000000328 0.000000516 -0.000000481 15 6 0.000000024 -0.000000098 -0.000000990 16 6 0.000000241 0.000000273 -0.000000166 17 6 -0.000000431 0.000000766 0.000000406 18 6 0.000000570 -0.000000522 -0.000000465 19 6 -0.000000123 0.000000291 0.000000521 20 6 0.000000062 0.000000998 0.000000578 21 6 -0.000000065 0.000000345 0.000001698 22 6 0.000000084 -0.000000614 -0.000000791 23 6 -0.000000784 0.000000534 0.000000914 24 6 0.000000034 -0.000000511 -0.000000779 25 6 0.000001182 0.000000354 0.000001232 26 6 -0.000000091 -0.000000814 -0.000000986 27 6 -0.000000030 -0.000000068 -0.000000389 28 6 0.000000344 -0.000000467 -0.000001408 29 6 -0.000000191 0.000000095 -0.000000904 30 6 -0.000000133 -0.000000387 -0.000000690 31 6 -0.000000177 -0.000000211 -0.000001072 32 1 -0.000000022 -0.000000115 -0.000000359 33 1 0.000000360 -0.000000384 0.000000297 34 1 0.000000488 -0.000000300 0.000000505 35 1 -0.000000493 0.000000434 -0.000000565 36 1 -0.000000409 0.000000439 -0.000000494 37 1 -0.000000274 0.000000141 -0.000000968 38 1 -0.000000043 0.000000456 0.000000468 39 1 -0.000000504 0.000000946 0.000000414 40 1 0.000000054 0.000000156 0.000000602 41 1 -0.000000516 0.000001249 0.000000808 42 1 0.000000653 -0.000000564 0.000001187 43 1 0.000000415 -0.000001146 -0.000000798 44 1 0.000000083 0.000000558 0.000001698 45 1 0.000000310 -0.000001005 -0.000001135 46 1 -0.000000277 0.000000149 -0.000000499 47 1 0.000000136 -0.000000867 -0.000001277 48 1 -0.000000269 0.000000280 -0.000000532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001884 RMS 0.000000629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000696 RMS 0.000000124 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 19 DE= -4.32D-11 DEPred=-5.88D-11 R= 7.35D-01 Trust test= 7.35D-01 RLast= 7.34D-05 DXMaxT set to 2.01D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00136 0.00313 0.00364 0.00531 0.00591 Eigenvalues --- 0.00846 0.01002 0.01296 0.01344 0.01512 Eigenvalues --- 0.01808 0.01811 0.01868 0.02028 0.02048 Eigenvalues --- 0.02060 0.02122 0.02129 0.02165 0.02168 Eigenvalues --- 0.02169 0.02184 0.02196 0.02202 0.02205 Eigenvalues --- 0.02223 0.02243 0.02249 0.02253 0.02268 Eigenvalues --- 0.02438 0.02497 0.02513 0.02816 0.03991 Eigenvalues --- 0.04714 0.04914 0.05104 0.05497 0.05637 Eigenvalues --- 0.05669 0.05699 0.05889 0.06571 0.06625 Eigenvalues --- 0.07378 0.07951 0.08365 0.09215 0.12556 Eigenvalues --- 0.14766 0.15453 0.15785 0.15922 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16009 Eigenvalues --- 0.16055 0.16094 0.16259 0.16620 0.17107 Eigenvalues --- 0.17224 0.19300 0.20269 0.21990 0.22328 Eigenvalues --- 0.22647 0.23004 0.23430 0.23847 0.24120 Eigenvalues --- 0.24501 0.24636 0.24837 0.24972 0.25013 Eigenvalues --- 0.25191 0.25423 0.25864 0.26097 0.27724 Eigenvalues --- 0.27813 0.28895 0.29552 0.30839 0.31990 Eigenvalues --- 0.32768 0.33917 0.34235 0.34446 0.34457 Eigenvalues --- 0.34485 0.34571 0.34811 0.34851 0.35340 Eigenvalues --- 0.35349 0.35373 0.35461 0.35466 0.35505 Eigenvalues --- 0.35563 0.35892 0.35925 0.36045 0.36549 Eigenvalues --- 0.37037 0.41224 0.41569 0.42359 0.42805 Eigenvalues --- 0.42879 0.44636 0.45028 0.45362 0.46113 Eigenvalues --- 0.46479 0.46927 0.47354 0.47447 0.47780 Eigenvalues --- 0.48227 0.49076 0.49574 0.49842 0.52103 Eigenvalues --- 0.53023 0.53729 0.55203 0.56236 0.61330 Eigenvalues --- 0.64573 0.65370 1.26327 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.45153547D-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= 1.36474233D-03 Quartic linear search produced a step of -0.05258. Iteration 1 RMS(Cart)= 0.00001706 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 -0.00000 0.00000 0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 0.00000 -0.00000 0.00000 0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 -0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 -0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 -0.00000 0.00000 0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 -0.00000 0.00000 0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 -0.00000 -0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 -0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 -0.00000 0.00000 0.00000 2.19797 R16 2.94195 0.00000 -0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 -0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 0.00000 -0.00000 0.00000 0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 0.00000 -0.00000 0.00000 0.00000 2.63763 R26 2.06146 -0.00000 -0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 0.00000 -0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 0.00000 -0.00000 0.00000 0.00000 2.06574 R29 2.61837 0.00000 -0.00000 0.00000 0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 -0.00000 -0.00000 -0.00000 -0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59496 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 0.00000 -0.00000 0.00000 0.00000 2.62288 R37 2.04954 -0.00000 -0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 -0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 0.00000 -0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 -0.00000 0.00000 0.00000 2.61881 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 0.00000 -0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 -0.00000 0.00000 0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 0.00000 -0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 0.00000 -0.00000 0.00000 0.00000 1.86151 A3 2.09060 -0.00000 -0.00000 -0.00000 -0.00000 2.09060 A4 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 -0.00000 -0.00000 -0.00000 -0.00000 2.26832 A6 1.95702 0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 -0.00000 -0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 0.00000 -0.00000 0.00000 0.00000 1.78952 A9 1.87889 0.00000 -0.00000 0.00000 0.00000 1.87889 A10 1.90030 -0.00000 -0.00000 -0.00000 -0.00000 1.90030 A11 1.93689 0.00000 0.00000 0.00000 0.00000 1.93689 A12 1.92264 0.00000 0.00000 -0.00000 -0.00000 1.92264 A13 1.90726 -0.00000 0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 0.00000 -0.00000 0.00000 -0.00000 1.91757 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.94453 -0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 -0.00000 0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 -0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 0.00000 -0.00000 0.00000 0.00000 1.91038 A20 1.88470 0.00000 -0.00000 0.00000 0.00000 1.88470 A21 1.91835 -0.00000 -0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 0.00000 0.00000 0.00000 0.00000 1.90273 A23 1.88349 0.00000 -0.00000 0.00000 0.00000 1.88349 A24 1.89623 -0.00000 0.00000 -0.00000 -0.00000 1.89623 A25 1.95500 0.00000 -0.00000 0.00000 0.00000 1.95500 A26 1.90749 -0.00000 0.00000 -0.00000 -0.00000 1.90749 A27 2.14424 -0.00000 -0.00000 0.00000 -0.00000 2.14424 A28 2.10457 0.00000 0.00000 0.00000 0.00000 2.10457 A29 2.03435 -0.00000 0.00000 -0.00000 -0.00000 2.03435 A30 1.91942 0.00000 -0.00000 0.00000 0.00000 1.91942 A31 1.92873 0.00000 -0.00000 0.00000 0.00000 1.92873 A32 1.92369 0.00000 -0.00000 -0.00000 -0.00000 1.92369 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89706 -0.00000 0.00000 -0.00000 -0.00000 1.89706 A35 1.89485 -0.00000 0.00000 -0.00000 -0.00000 1.89485 A36 1.98367 -0.00000 -0.00000 -0.00000 -0.00000 1.98367 A37 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A38 2.17768 0.00000 -0.00000 0.00000 0.00000 2.17768 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04553 0.00000 0.00000 0.00000 0.00000 2.04553 A41 2.15577 0.00000 -0.00000 0.00000 0.00000 2.15577 A42 2.13192 0.00000 -0.00000 0.00000 -0.00000 2.13192 A43 2.05488 0.00000 -0.00000 0.00000 0.00000 2.05488 A44 2.09637 -0.00000 0.00000 -0.00000 -0.00000 2.09637 A45 2.00160 -0.00000 0.00000 -0.00000 -0.00000 2.00160 A46 2.07282 0.00000 0.00000 0.00000 0.00000 2.07282 A47 2.20865 0.00000 -0.00000 -0.00000 -0.00000 2.20865 A48 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 A49 2.11211 0.00000 0.00000 0.00000 0.00000 2.11211 A50 2.12194 -0.00000 -0.00000 -0.00000 -0.00000 2.12194 A51 2.06741 0.00000 -0.00000 0.00000 0.00000 2.06741 A52 2.12322 -0.00000 -0.00000 -0.00000 -0.00000 2.12322 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 1.92807 -0.00000 -0.00000 -0.00000 -0.00000 1.92807 A55 2.14073 -0.00000 0.00000 -0.00000 -0.00000 2.14073 A56 2.21436 0.00000 -0.00000 0.00000 0.00000 2.21437 A57 1.92199 0.00000 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0.00000 -0.00000 0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 -0.00000 0.00000 0.00000 -3.14053 D119 3.13304 0.00000 0.00000 -0.00000 -0.00000 3.13304 D120 -0.00560 0.00000 -0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 -0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.411577D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664400 2.622768 2 9 0 -3.555848 -0.969136 1.768337 3 9 0 -6.961815 -0.892983 -1.449277 4 8 0 -0.770954 0.251586 -1.224671 5 7 0 -2.109159 1.983783 0.749133 6 7 0 1.548943 -1.080075 0.259550 7 7 0 -1.832920 2.689709 -0.368511 8 7 0 -3.694797 3.487548 0.625649 9 7 0 8.590528 0.980009 -1.725798 10 6 0 -1.492860 -0.226087 -0.115081 11 6 0 -0.877929 -1.596630 0.293742 12 6 0 -1.355127 0.789130 1.047521 13 6 0 -2.971502 -0.419452 -0.464915 14 6 0 -0.803468 -2.546287 -0.903093 15 6 0 0.481906 -1.425987 0.908979 16 6 0 -3.932426 -0.776910 0.480846 17 6 0 -3.422351 -0.231629 -1.772448 18 6 0 2.645809 -0.977210 1.082637 19 6 0 -5.275402 -0.941797 0.182412 20 6 0 -4.759816 -0.387372 -2.124192 21 6 0 -3.227269 2.461624 1.316810 22 6 0 2.399119 -1.256211 2.404361 23 6 0 -5.667107 -0.739845 -1.134725 24 6 0 3.931033 -0.573822 0.499595 25 6 0 -2.812040 3.580254 -0.395625 26 6 0 5.129829 -0.655481 1.223753 27 6 0 3.964122 -0.089715 -0.816935 28 6 0 6.329467 -0.255680 0.656729 29 6 0 5.158985 0.311308 -1.394553 30 6 0 6.349580 0.232053 -0.658451 31 6 0 7.584879 0.644231 -1.247506 32 1 0 -1.542633 -2.019849 1.054485 33 1 0 -0.300450 1.052193 1.158483 34 1 0 -1.726037 0.385128 1.988273 35 1 0 -0.126057 -2.143110 -1.657132 36 1 0 -1.792346 -2.676705 -1.350653 37 1 0 -0.432901 -3.524763 -0.586504 38 1 0 -0.969628 1.204754 -1.298575 39 1 0 -2.689638 0.037789 -2.525144 40 1 0 -5.988796 -1.215299 0.951098 41 1 0 -5.101284 -0.239683 -3.142953 42 1 0 -3.649738 2.040229 2.217968 43 1 0 3.081133 -1.233114 3.242842 44 1 0 -2.880756 4.322618 -1.178491 45 1 0 5.131366 -1.047045 2.236271 46 1 0 3.035141 -0.032082 -1.374366 47 1 0 7.254504 -0.322888 1.220359 48 1 0 5.179376 0.688123 -2.412224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443488 0.000000 3 F 8.753986 4.686091 0.000000 4 O 4.558930 4.266602 6.299782 0.000000 5 N 4.998844 3.442589 6.054508 2.947406 0.000000 6 N 2.562469 5.324250 8.682632 3.059110 4.796731 7 N 5.879794 4.574029 6.348961 2.793783 1.350469 8 N 7.090683 4.602942 5.845322 4.737509 2.188791 9 N 9.348451 12.788378 15.667162 9.403142 11.027971 10 C 3.819712 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120806 6.367645 2.394352 3.813485 12 C 3.595592 2.907619 6.363840 2.406879 1.443882 13 C 4.992526 2.372978 4.137125 2.422794 2.827204 14 C 3.952134 4.147233 6.399764 2.816481 4.995620 15 C 1.750776 4.153393 7.826523 2.989376 4.285522 16 C 5.224040 1.355136 3.593891 3.736508 3.319293 17 C 6.226586 3.619240 3.615195 2.750175 3.604289 18 C 2.538183 6.239455 9.936002 4.302078 5.611455 19 C 6.539885 2.339395 2.347080 4.867658 4.348020 20 C 7.383139 4.115795 2.357955 4.138650 4.572128 21 C 5.877056 3.475910 5.731620 4.168558 1.341924 22 C 1.713894 5.995713 10.129638 5.049028 5.793264 23 C 7.492604 3.596909 1.341144 4.996332 4.860664 24 C 3.977811 7.603905 11.070416 5.075734 6.564109 25 C 7.021226 5.092438 6.191985 3.991664 2.086440 26 C 4.708228 8.708383 12.385853 6.452658 7.719710 27 C 4.964738 8.000435 10.973660 4.764838 6.605808 28 C 6.082118 9.973172 13.472179 7.362946 8.731217 29 C 6.284174 9.359045 12.180604 5.932673 7.760056 30 C 6.762409 10.268868 13.382240 7.143038 8.752149 31 C 8.187732 11.653929 14.629083 8.365085 9.987760 32 H 2.799488 2.380466 6.075046 3.308996 4.055029 33 H 3.259633 3.880117 7.413361 2.557688 2.075297 34 H 3.275458 2.287054 6.392472 3.354552 2.058627 35 H 4.394578 4.987536 6.952238 2.517436 5.172432 36 H 4.823995 3.969110 5.469443 3.103868 5.121486 37 H 3.893213 4.672184 7.092064 3.844782 5.910825 38 H 5.153875 4.562924 6.350553 0.976455 2.469518 39 H 6.420453 4.494241 4.502813 2.327722 3.852887 40 H 6.956520 2.578316 2.610068 5.840513 5.032544 41 H 8.336569 5.200119 2.599406 4.761608 5.389336 42 H 5.765106 3.044218 5.746502 4.830983 2.129330 43 H 2.451460 6.803923 11.090198 6.082892 6.595919 44 H 7.966718 6.094441 6.628037 4.585488 3.127498 45 H 4.442547 8.700157 12.643261 6.964334 7.988911 46 H 4.885518 7.361779 10.034236 3.819586 5.919187 47 H 6.788878 10.843507 14.476039 8.409291 9.655101 48 H 7.107344 9.824853 12.281519 6.083361 8.049575 6 7 8 9 10 6 N 0.000000 7 N 5.103208 0.000000 8 N 6.963764 2.256432 0.000000 9 N 7.600623 10.649581 12.757204 0.000000 10 C 3.181542 2.946478 4.380444 10.282208 0.000000 11 C 2.481473 4.441091 5.821836 10.018448 1.556812 12 C 3.542379 2.417774 3.596316 10.326849 1.549607 13 C 4.625548 3.312483 4.120332 11.714472 1.531716 14 C 3.005887 5.362948 6.863236 10.067709 2.545497 15 C 1.296141 4.891764 6.455072 8.858929 2.527482 16 C 5.494205 4.140867 4.273527 12.836683 2.570995 17 C 5.437154 3.609923 4.433664 12.073919 2.543586 18 C 1.375197 5.967507 7.768280 6.859861 4.373477 19 C 6.826181 5.034087 4.723755 14.127938 3.861135 20 C 6.779565 4.595385 4.869384 13.426099 3.838689 21 C 6.039340 2.199214 1.322424 12.292802 3.504608 22 C 2.313879 6.416327 7.924826 7.771258 4.749342 23 C 7.357386 5.200952 4.985957 14.373149 4.327580 24 C 2.447093 6.680374 8.640827 5.392371 5.469677 25 C 6.416080 1.323813 1.353091 11.770692 4.038214 26 C 3.732655 7.887045 9.767110 4.832299 6.770293 27 C 2.823601 6.444531 8.575366 4.834664 5.503622 28 C 4.867319 8.737906 10.700401 3.509382 7.860368 29 C 4.207660 7.456292 9.620767 3.511748 6.795063 30 C 5.060684 8.548535 10.636572 2.592396 7.874580 31 C 6.455771 9.677373 11.782370 1.163117 9.189407 32 H 3.327603 4.928399 5.928501 10.927492 2.141949 33 H 2.962245 2.713234 4.211468 9.347394 2.162824 34 H 3.982561 3.298021 3.918899 10.980880 2.202738 35 H 2.758504 5.284890 7.046368 9.259452 2.814436 36 H 4.038093 5.455699 6.747081 11.014371 2.760771 37 H 3.258836 6.373950 7.828269 10.149544 3.496715 38 H 3.740508 1.953300 4.042317 9.572336 1.929180 39 H 5.193237 3.523878 4.778984 11.347638 2.703759 40 H 7.570603 5.853355 5.242626 14.984721 4.725327 41 H 7.517234 5.192405 5.483869 13.818889 4.710511 42 H 6.371654 3.226844 2.152265 12.903545 3.902746 43 H 3.357239 7.251092 8.663000 7.742011 5.762913 44 H 7.132971 2.102479 2.148238 11.960892 4.873173 45 H 4.091732 8.321628 10.052750 5.636732 7.076949 46 H 2.444741 5.667266 7.853656 5.657752 4.703853 47 H 5.835230 9.704717 11.608630 3.487455 8.849246 48 H 4.841998 7.573335 9.788585 3.491752 7.115574 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518800 2.522062 0.000000 14 C 1.529643 3.903105 3.068517 0.000000 15 C 1.502261 2.881081 3.850549 2.488145 0.000000 16 C 3.168107 3.068561 1.394853 3.851800 4.482291 17 C 3.550557 3.642471 1.395775 3.601662 4.884647 18 C 3.663709 4.373635 5.853220 4.278158 2.216762 19 C 4.447355 4.371850 2.449455 4.873490 5.823138 20 C 4.730513 4.799565 2.439733 4.669549 6.144469 21 C 4.799530 2.524810 3.397140 5.990155 5.388676 22 C 3.912754 4.485398 6.146257 4.781225 2.437354 23 C 5.070584 5.068839 2.795994 5.193445 6.515971 24 C 4.920836 5.486470 6.971305 5.317297 3.576347 25 C 5.569213 3.463472 4.003483 6.467333 6.133068 26 C 6.151735 6.646249 8.278821 6.580474 4.721859 27 C 5.191325 5.704645 6.952375 5.363962 4.109772 28 C 7.340059 7.765136 9.369788 7.652365 5.968854 29 C 6.552472 6.973213 8.216024 6.630100 5.495408 30 C 7.515826 7.910954 9.345827 7.677572 6.295675 31 C 8.889096 9.231027 10.638658 8.981225 7.706391 32 H 1.095297 2.815239 2.628975 2.157687 2.114853 33 H 2.845614 1.092639 3.454805 4.177581 2.610691 34 H 2.741913 1.088946 2.866472 4.219517 3.052872 35 H 2.160986 4.174182 3.533968 1.090877 2.732913 36 H 2.169506 4.237265 2.696318 1.093251 3.441287 37 H 2.165775 4.704276 4.012759 1.093144 2.734630 38 H 3.223606 2.413611 2.709342 3.775491 3.728411 39 H 3.728235 3.887078 2.129099 3.586940 4.898422 40 H 5.167058 5.049547 3.426738 5.665437 6.474269 41 H 5.611497 5.714212 3.426394 5.367366 6.999820 42 H 4.961080 2.863640 3.702418 6.235255 5.549648 43 H 4.950102 5.346897 7.144501 5.831237 3.498585 44 H 6.419991 4.446146 4.796317 7.181423 6.979362 45 H 6.339329 6.845382 8.564271 6.879360 4.850029 46 H 4.532385 5.080786 6.087439 4.612835 3.698059 47 H 8.283568 8.682869 10.364394 8.624585 6.868906 48 H 7.016644 7.394578 8.453138 6.966586 6.129117 16 17 18 19 20 16 C 0.000000 17 C 2.373783 0.000000 18 C 6.608740 6.747590 0.000000 19 C 1.385581 2.785608 7.972279 0.000000 20 C 2.760894 1.391686 8.091659 2.427681 0.000000 21 C 3.418213 4.103070 6.809806 4.130978 4.722920 22 C 6.634614 7.237750 1.373191 7.995885 8.515458 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866103 7.703995 1.467808 9.219243 9.080191 25 C 4.583486 4.098607 7.262496 5.181816 4.745928 26 C 9.093466 9.071751 2.508741 10.461128 10.444410 27 C 8.031933 7.449371 2.476685 9.332392 8.826359 28 C 10.276627 10.049848 3.777743 11.634806 11.433419 29 C 9.346394 8.606795 3.756700 10.627018 9.970112 30 C 10.394020 9.846148 4.267507 11.714315 11.222779 31 C 11.732654 11.054493 5.696758 13.036371 12.418707 32 H 2.754100 3.837007 4.316357 3.981993 4.808246 33 H 4.122628 4.470440 3.578361 5.447831 5.721386 34 H 2.913902 4.171438 4.667888 4.197601 5.168456 35 H 4.574483 3.812166 4.068034 5.598467 4.977196 36 H 3.397581 2.968708 5.339139 4.182329 3.826916 37 H 4.575654 4.603043 4.330648 5.541910 5.561466 38 H 3.983905 2.881597 4.847940 5.033954 4.193094 39 H 3.353242 1.084438 6.520223 3.869964 2.151084 40 H 2.154526 3.869361 8.638889 1.083796 3.413687 41 H 3.845355 2.167294 8.855337 3.403135 1.084567 42 H 3.321713 4.597442 7.073035 3.959640 5.097046 43 H 7.551606 8.273537 2.218441 8.904087 9.539435 44 H 5.464851 4.624638 7.983971 5.941418 5.158413 45 H 9.236169 9.481604 2.741121 10.608027 10.829787 46 H 7.248694 6.472827 2.661148 8.503897 7.838994 47 H 11.220536 11.088754 4.656949 12.588047 12.471330 48 H 9.671666 8.674386 4.626699 10.894547 10.001360 21 22 23 24 25 21 C 0.000000 22 C 6.830908 0.000000 23 C 4.712985 8.823591 0.000000 24 C 7.818124 2.537824 9.737702 0.000000 25 C 2.087147 7.641170 5.230767 7.970370 0.000000 26 C 8.919983 3.035044 11.051848 1.402920 9.145333 27 C 7.923276 3.766523 9.658376 1.403105 7.717677 28 C 9.957442 4.416211 12.139255 2.424540 9.969402 29 C 9.072189 4.950325 10.880105 2.424688 8.673010 30 C 10.029391 5.215543 12.065329 2.799977 9.757807 31 C 11.259715 6.621172 13.324545 4.229256 10.837059 32 H 4.794832 4.235885 4.841728 5.688578 5.922446 33 H 3.252359 3.764121 6.105015 4.580775 3.887728 34 H 2.648848 4.459151 5.152738 5.927747 4.131731 35 H 6.298049 4.864035 5.739799 4.855318 6.446922 36 H 5.964628 5.803991 4.337260 6.372017 6.411037 37 H 6.875167 4.702334 5.954261 5.378809 7.495199 38 H 3.676534 5.578220 5.086709 5.514819 3.138916 39 H 4.574346 7.202077 3.376877 7.304546 4.135081 40 H 4.612975 8.512977 2.163377 9.950797 5.907857 41 H 5.540621 9.384139 2.145529 9.744873 5.232626 42 H 1.080805 6.891293 4.799910 8.200863 3.147107 43 H 7.560200 1.081076 9.794800 2.946591 8.434242 44 H 3.132076 8.475685 5.778771 8.555206 1.081067 45 H 9.111693 2.745392 11.316581 2.163512 9.562242 46 H 7.258015 4.022660 8.734270 2.146586 6.942364 47 H 10.845754 5.084065 13.141092 3.409975 10.917015 48 H 9.366039 5.891499 11.014413 3.410213 8.734634 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791790 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812628 6.127967 8.077157 7.506248 8.384047 33 H 5.692832 4.836610 6.776288 6.072259 6.942389 34 H 6.976407 6.361806 8.189920 7.671537 8.499656 35 H 6.175507 4.653163 7.112675 5.833077 6.969407 36 H 7.656985 6.333584 8.709466 7.566448 8.673579 37 H 6.515656 5.584484 7.613289 6.829170 7.753766 38 H 6.857550 5.123429 7.696290 6.194139 7.411256 39 H 8.699363 6.870718 9.568422 7.934351 9.231996 40 H 11.136048 10.171207 12.359091 11.493721 12.526811 41 H 11.131787 9.360258 12.045743 10.422745 11.726789 42 H 9.237755 8.468657 10.358243 9.676418 10.560759 43 H 2.933860 4.309155 4.265564 5.311133 5.296182 44 H 9.732508 8.151795 10.447825 8.987476 10.109513 45 H 1.085595 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254309 3.315309 0.000000 34 H 9.860555 2.586409 1.779276 0.000000 35 H 8.209483 3.061821 4.262401 4.716026 0.000000 36 H 9.948447 2.505695 4.735631 4.530745 1.776280 37 H 9.061029 2.487794 4.900107 4.856843 1.774645 38 H 8.573004 4.032777 2.551119 3.470923 3.471076 39 H 10.371395 4.285235 4.506257 4.628186 3.475876 40 H 13.875748 4.519552 6.127138 4.669927 6.483472 41 H 12.857401 5.783724 6.574139 6.173505 5.530242 42 H 11.839550 4.719938 3.649172 2.548086 6.703212 43 H 6.631092 5.175623 4.582824 5.225087 5.926543 44 H 11.093458 6.855920 4.776517 5.183203 7.044366 45 H 4.584413 6.847279 5.922250 7.009750 6.633284 46 H 4.601479 5.550365 4.326331 5.843819 3.811767 47 H 2.671109 8.960849 7.679323 9.041078 8.128090 48 H 2.673002 8.033467 6.550648 8.193955 6.060831 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968035 4.812843 0.000000 39 H 3.090799 4.641440 2.413445 0.000000 40 H 5.004394 6.210138 6.009137 4.953679 0.000000 41 H 4.483357 6.254677 4.749601 2.504938 4.301250 42 H 6.199551 7.013005 4.499675 5.237239 4.204119 43 H 6.850908 5.680139 6.555634 8.257521 9.355000 44 H 7.085534 8.241592 3.658948 4.495527 6.698029 45 H 7.966154 6.713287 7.401883 9.220415 11.195445 46 H 5.504473 4.984663 4.192098 5.839715 9.393574 47 H 9.695156 8.521324 8.735850 10.632255 13.276065 48 H 7.813700 7.251160 6.270357 7.896650 11.817911 41 42 43 44 45 41 H 0.000000 42 H 6.003704 0.000000 43 H 10.426755 7.554453 0.000000 44 H 5.440997 4.163721 9.271379 0.000000 45 H 11.588572 9.308027 2.291563 10.231714 0.000000 46 H 8.329010 7.866825 4.771080 7.348442 4.296628 47 H 13.103851 11.201876 4.726095 11.404328 2.462559 48 H 10.348274 10.060821 6.330367 8.927339 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864655 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3647171063 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3103732439 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1332. Iteration 1 A*A^-1 deviation from orthogonality is 3.94D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 51. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3430 3127. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000335 -0.000000664 -0.000000403 2 9 0.000000202 -0.000000258 0.000000453 3 9 -0.000000215 0.000000912 0.000000873 4 8 -0.000000304 0.000000320 0.000000304 5 7 0.000000627 -0.000000103 0.000001179 6 7 -0.000000198 -0.000000232 -0.000000458 7 7 -0.000000205 0.000000287 0.000001297 8 7 0.000000411 0.000000076 0.000001624 9 7 -0.000000231 -0.000000139 -0.000001063 10 6 -0.000000134 0.000000304 0.000000073 11 6 0.000000103 -0.000000406 -0.000000281 12 6 0.000000116 -0.000000270 0.000000412 13 6 0.000000003 0.000000285 0.000000531 14 6 -0.000000370 0.000000435 -0.000000522 15 6 0.000000095 -0.000000326 -0.000000774 16 6 0.000000077 0.000000179 0.000000192 17 6 -0.000000260 0.000000733 0.000000486 18 6 0.000000263 -0.000000351 -0.000000543 19 6 -0.000000102 0.000000305 0.000000509 20 6 -0.000000283 0.000000946 0.000000612 21 6 0.000000233 -0.000000170 0.000001007 22 6 0.000000334 -0.000001049 -0.000000891 23 6 -0.000000340 0.000000681 0.000000920 24 6 0.000000028 -0.000000472 -0.000000782 25 6 0.000000358 0.000000438 0.000001238 26 6 0.000000090 -0.000000720 -0.000001058 27 6 -0.000000028 -0.000000056 -0.000000583 28 6 0.000000102 -0.000000580 -0.000001286 29 6 -0.000000146 -0.000000002 -0.000000717 30 6 -0.000000085 -0.000000286 -0.000000872 31 6 -0.000000196 -0.000000202 -0.000001024 32 1 0.000000026 -0.000000218 -0.000000314 33 1 0.000000318 -0.000000337 0.000000336 34 1 0.000000427 -0.000000383 0.000000438 35 1 -0.000000422 0.000000469 -0.000000588 36 1 -0.000000406 0.000000463 -0.000000484 37 1 -0.000000289 0.000000166 -0.000000982 38 1 -0.000000132 0.000000400 0.000000530 39 1 -0.000000386 0.000000935 0.000000418 40 1 0.000000100 0.000000156 0.000000630 41 1 -0.000000510 0.000001258 0.000000765 42 1 0.000000562 -0.000000459 0.000001252 43 1 0.000000454 -0.000001191 -0.000000841 44 1 0.000000082 0.000000561 0.000001768 45 1 0.000000302 -0.000001036 -0.000001053 46 1 -0.000000225 0.000000171 -0.000000507 47 1 0.000000148 -0.000000878 -0.000001226 48 1 -0.000000329 0.000000310 -0.000000596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001768 RMS 0.000000597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000061 Search for a local minimum. Step number 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 20 DE= -2.32D-11 DEPred=-1.41D-11 R= 1.64D+00 Trust test= 1.64D+00 RLast= 5.81D-05 DXMaxT set to 2.01D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00132 0.00300 0.00368 0.00532 0.00560 Eigenvalues --- 0.00841 0.01008 0.01313 0.01343 0.01513 Eigenvalues --- 0.01807 0.01815 0.01868 0.02035 0.02047 Eigenvalues --- 0.02060 0.02122 0.02129 0.02164 0.02168 Eigenvalues --- 0.02169 0.02183 0.02196 0.02202 0.02206 Eigenvalues --- 0.02223 0.02243 0.02250 0.02253 0.02267 Eigenvalues --- 0.02445 0.02495 0.02513 0.02816 0.04005 Eigenvalues --- 0.04622 0.04922 0.05070 0.05517 0.05645 Eigenvalues --- 0.05669 0.05699 0.05884 0.06578 0.06751 Eigenvalues --- 0.07371 0.07964 0.08345 0.09219 0.12520 Eigenvalues --- 0.14744 0.15394 0.15821 0.15911 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16005 0.16008 Eigenvalues --- 0.16059 0.16095 0.16291 0.16638 0.17216 Eigenvalues --- 0.17258 0.19314 0.20257 0.21991 0.22325 Eigenvalues --- 0.22669 0.22980 0.23430 0.23921 0.24140 Eigenvalues --- 0.24503 0.24667 0.24843 0.24982 0.25015 Eigenvalues --- 0.25180 0.25446 0.25866 0.26179 0.27695 Eigenvalues --- 0.27949 0.28908 0.29553 0.30965 0.31923 Eigenvalues --- 0.32796 0.33666 0.34229 0.34450 0.34463 Eigenvalues --- 0.34465 0.34571 0.34794 0.34851 0.35340 Eigenvalues --- 0.35350 0.35379 0.35465 0.35475 0.35529 Eigenvalues --- 0.35569 0.35892 0.35935 0.36062 0.36410 Eigenvalues --- 0.37066 0.41281 0.41565 0.42396 0.42751 Eigenvalues --- 0.42870 0.44628 0.45023 0.45386 0.46083 Eigenvalues --- 0.46489 0.46917 0.47377 0.47442 0.47856 Eigenvalues --- 0.48236 0.49087 0.49754 0.49885 0.52177 Eigenvalues --- 0.52955 0.53707 0.55113 0.56234 0.61110 Eigenvalues --- 0.64673 0.65326 1.26638 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-4.34645525D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.31800842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 -0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 -0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59496 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 0.00000 0.00000 2.62466 R35 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D120 -0.00560 0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.952022D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748931 -1.664424 2.622762 2 9 0 -3.555848 -0.969120 1.768343 3 9 0 -6.961821 -0.892965 -1.449264 4 8 0 -0.770957 0.251574 -1.224679 5 7 0 -2.109143 1.983781 0.749130 6 7 0 1.548939 -1.080080 0.259548 7 7 0 -1.832903 2.689708 -0.368512 8 7 0 -3.694782 3.487546 0.625644 9 7 0 8.590517 0.980041 -1.725787 10 6 0 -1.492859 -0.226094 -0.115085 11 6 0 -0.877932 -1.596639 0.293737 12 6 0 -1.355116 0.789125 1.047516 13 6 0 -2.971502 -0.419452 -0.464913 14 6 0 -0.803473 -2.546295 -0.903099 15 6 0 0.481904 -1.426000 0.908974 16 6 0 -3.932427 -0.776899 0.480852 17 6 0 -3.422354 -0.231634 -1.772446 18 6 0 2.645806 -0.977220 1.082635 19 6 0 -5.275404 -0.941779 0.182422 20 6 0 -4.759820 -0.387371 -2.124186 21 6 0 -3.227257 2.461620 1.316804 22 6 0 2.399118 -1.256236 2.404357 23 6 0 -5.667111 -0.739832 -1.134715 24 6 0 3.931028 -0.573824 0.499595 25 6 0 -2.812022 3.580254 -0.395628 26 6 0 5.129822 -0.655463 1.223760 27 6 0 3.964119 -0.089727 -0.816938 28 6 0 6.329458 -0.255653 0.656739 29 6 0 5.158980 0.311304 -1.394553 30 6 0 6.349572 0.232068 -0.658445 31 6 0 7.584870 0.644256 -1.247497 32 1 0 -1.542637 -2.019857 1.054480 33 1 0 -0.300436 1.052183 1.158471 34 1 0 -1.726021 0.385127 1.988270 35 1 0 -0.126063 -2.143117 -1.657139 36 1 0 -1.792352 -2.676711 -1.350659 37 1 0 -0.432907 -3.524771 -0.586512 38 1 0 -0.969626 1.204744 -1.298582 39 1 0 -2.689641 0.037776 -2.525145 40 1 0 -5.988799 -1.215273 0.951111 41 1 0 -5.101290 -0.239686 -3.142947 42 1 0 -3.649727 2.040224 2.217960 43 1 0 3.081133 -1.233150 3.242837 44 1 0 -2.880735 4.322619 -1.178493 45 1 0 5.131358 -1.047016 2.236282 46 1 0 3.035140 -0.032107 -1.374374 47 1 0 7.254493 -0.322846 1.220374 48 1 0 5.179372 0.688112 -2.412227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443490 0.000000 3 F 8.753984 4.686091 0.000000 4 O 4.558937 4.266602 6.299778 0.000000 5 N 4.998849 3.442582 6.054509 2.947406 0.000000 6 N 2.562469 5.324249 8.682632 3.059110 4.796718 7 N 5.879801 4.574026 6.348967 2.793787 1.350469 8 N 7.090688 4.602927 5.845311 4.737505 2.188791 9 N 9.348451 12.788368 15.667158 9.403136 11.027939 10 C 3.819715 2.890556 5.668712 1.407305 2.451575 11 C 2.841766 3.120813 6.367646 2.394352 3.813486 12 C 3.595597 2.907617 6.363841 2.406880 1.443882 13 C 4.992526 2.372978 4.137125 2.422792 2.827206 14 C 3.952132 4.147246 6.399769 2.816477 4.995620 15 C 1.750776 4.153395 7.826523 2.989380 4.285520 16 C 5.224040 1.355136 3.593890 3.736507 3.319291 17 C 6.226585 3.619240 3.615195 2.750172 3.604294 18 C 2.538183 6.239453 9.936000 4.302081 5.611443 19 C 6.539885 2.339395 2.347080 4.867655 4.348019 20 C 7.383138 4.115795 2.357955 4.138646 4.572132 21 C 5.877060 3.475894 5.731609 4.168554 1.341924 22 C 1.713894 5.995712 10.129636 5.049036 5.793264 23 C 7.492603 3.596909 1.341143 4.996329 4.860666 24 C 3.977812 7.603900 11.070414 5.075733 6.564090 25 C 7.021233 5.092431 6.191984 3.991664 2.086440 26 C 4.708228 8.708376 12.385851 6.452655 7.719683 27 C 4.964739 8.000432 10.973659 4.764838 6.605794 28 C 6.082118 9.973163 13.472176 7.362942 8.731186 29 C 6.284174 9.359039 12.180602 5.932670 7.760037 30 C 6.762409 10.268860 13.382237 7.143034 8.752122 31 C 8.187732 11.653920 14.629080 8.365080 9.987729 32 H 2.799487 2.380476 6.075045 3.308996 4.055032 33 H 3.259643 3.880118 7.413362 2.557688 2.075297 34 H 3.275458 2.287054 6.392477 3.354553 2.058627 35 H 4.394577 4.987546 6.952242 2.517430 5.172429 36 H 4.823993 3.969126 5.469450 3.103864 5.121490 37 H 3.893209 4.672201 7.092071 3.844778 5.910826 38 H 5.153882 4.562922 6.350550 0.976455 2.469519 39 H 6.420452 4.494241 4.502813 2.327718 3.852894 40 H 6.956519 2.578316 2.610068 5.840511 5.032541 41 H 8.336568 5.200119 2.599406 4.761604 5.389342 42 H 5.765108 3.044194 5.746485 4.830977 2.129330 43 H 2.451460 6.803922 11.090196 6.082902 6.595922 44 H 7.966725 6.094434 6.628039 4.585489 3.127499 45 H 4.442547 8.700149 12.643258 6.964332 7.988881 46 H 4.885519 7.361778 10.034237 3.819588 5.919182 47 H 6.788877 10.843496 14.476035 8.409286 9.655065 48 H 7.107344 9.824849 12.281518 6.083359 8.049559 6 7 8 9 10 6 N 0.000000 7 N 5.103197 0.000000 8 N 6.963752 2.256432 0.000000 9 N 7.600623 10.649546 12.757170 0.000000 10 C 3.181538 2.946482 4.380441 10.282198 0.000000 11 C 2.481473 4.441094 5.821833 10.018447 1.556813 12 C 3.542366 2.417774 3.596316 10.326823 1.549607 13 C 4.625545 3.312489 4.120326 11.714465 1.531716 14 C 3.005891 5.362950 6.863232 10.067717 2.545497 15 C 1.296140 4.891764 6.455069 8.858929 2.527482 16 C 5.494203 4.140868 4.273515 12.836675 2.570995 17 C 5.437152 3.609934 4.433661 12.073914 2.543585 18 C 1.375197 5.967497 7.768270 6.859861 4.373474 19 C 6.826181 5.034089 4.723742 14.127931 3.861135 20 C 6.779564 4.595395 4.869379 13.426096 3.838689 21 C 6.039328 2.199213 1.322424 12.292771 3.504603 22 C 2.313879 6.416329 7.924828 7.771258 4.749344 23 C 7.357385 5.200958 4.985947 14.373145 4.327580 24 C 2.447093 6.680356 8.640809 5.392371 5.469671 25 C 6.416070 1.323813 1.353091 11.770655 4.038214 26 C 3.732656 7.887017 9.767082 4.832299 6.770286 27 C 2.823599 6.444517 8.575353 4.834664 5.503617 28 C 4.867320 8.737873 10.700369 3.509381 7.860359 29 C 4.207659 7.456272 9.620748 3.511748 6.795057 30 C 5.060684 8.548506 10.636544 2.592396 7.874572 31 C 6.455771 9.677341 11.782338 1.163117 9.189398 32 H 3.327603 4.928404 5.928500 10.927493 2.141949 33 H 2.962228 2.713231 4.211470 9.347363 2.162824 34 H 3.982547 3.298021 3.918900 10.980852 2.202739 35 H 2.758509 5.284889 7.046362 9.259460 2.814434 36 H 4.038096 5.455704 6.747079 11.014378 2.760772 37 H 3.258842 6.373952 7.828266 10.149555 3.496715 38 H 3.740503 1.953304 4.042314 9.572321 1.929180 39 H 5.193234 3.523891 4.778984 11.347634 2.703757 40 H 7.570603 5.853355 5.242609 14.984714 4.725328 41 H 7.517232 5.192416 5.483867 13.818888 4.710510 42 H 6.371641 3.226844 2.152265 12.903515 3.902739 43 H 3.357239 7.251096 8.663007 7.742012 5.762916 44 H 7.132962 2.102480 2.148238 11.960852 4.873174 45 H 4.091735 8.321598 10.052719 5.636731 7.076942 46 H 2.444737 5.667263 7.853653 5.657752 4.703851 47 H 5.835232 9.704679 11.608592 3.487455 8.849236 48 H 4.841996 7.573319 9.788570 3.491752 7.115568 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529643 3.903105 3.068520 0.000000 15 C 1.502261 2.881079 3.850548 2.488145 0.000000 16 C 3.168110 3.068561 1.394853 3.851809 4.482291 17 C 3.550554 3.642473 1.395775 3.601660 4.884645 18 C 3.663710 4.373623 5.853218 4.278161 2.216762 19 C 4.447358 4.371851 2.449455 4.873499 5.823139 20 C 4.730511 4.799567 2.439733 4.669549 6.144468 21 C 4.799527 2.524810 3.397131 5.990151 5.388672 22 C 3.912754 4.485397 6.146257 4.781224 2.437354 23 C 5.070584 5.068840 2.795994 5.193450 6.515971 24 C 4.920836 5.486453 6.971301 5.317302 3.576347 25 C 5.569214 3.463472 4.003484 6.467333 6.133067 26 C 6.151736 6.646226 8.278815 6.580484 4.721860 27 C 5.191323 5.704632 6.952372 5.363962 4.109771 28 C 7.340061 7.765111 9.369781 7.652375 5.968855 29 C 6.552471 6.973196 8.216020 6.630101 5.495408 30 C 7.515826 7.910931 9.345821 7.677579 6.295675 31 C 8.889096 9.231003 10.638651 8.981232 7.706390 32 H 1.095297 2.815243 2.628974 2.157687 2.114853 33 H 2.845615 1.092639 3.454805 4.177578 2.610689 34 H 2.741914 1.088946 2.866475 4.219519 3.052866 35 H 2.160986 4.174179 3.533970 1.090877 2.732914 36 H 2.169506 4.237267 2.696323 1.093251 3.441287 37 H 2.165775 4.704277 4.012762 1.093144 2.734630 38 H 3.223606 2.413611 2.709341 3.775487 3.728413 39 H 3.728230 3.887080 2.129099 3.586933 4.898420 40 H 5.167063 5.049547 3.426738 5.665449 6.474270 41 H 5.611494 5.714214 3.426394 5.367364 6.999819 42 H 4.961074 2.863639 3.702405 6.235248 5.549642 43 H 4.950102 5.346899 7.144501 5.831234 3.498585 44 H 6.419992 4.446146 4.796320 7.181424 6.979362 45 H 6.339333 6.845358 8.564266 6.879373 4.850031 46 H 4.532382 5.080779 6.087438 4.612829 3.698057 47 H 8.283570 8.682841 10.364386 8.624597 6.868907 48 H 7.016642 7.394563 8.453135 6.966584 6.129116 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608738 6.747588 0.000000 19 C 1.385581 2.785608 7.972278 0.000000 20 C 2.760894 1.391686 8.091657 2.427681 0.000000 21 C 3.418199 4.103065 6.809796 4.130963 4.722913 22 C 6.634613 7.237750 1.373191 7.995884 8.515458 23 C 2.370772 2.388284 8.606833 1.388909 1.387969 24 C 7.866099 7.703992 1.467808 9.219240 9.080189 25 C 4.583482 4.098612 7.262486 5.181812 4.745933 26 C 9.093460 9.071747 2.508741 10.461123 10.444407 27 C 8.031930 7.449370 2.476685 9.332390 8.826358 28 C 10.276620 10.049844 3.777743 11.634801 11.433416 29 C 9.346390 8.606792 3.756700 10.627015 9.970110 30 C 10.394013 9.846144 4.267507 11.714310 11.222776 31 C 11.732646 11.054489 5.696758 13.036365 12.418704 32 H 2.754104 3.837002 4.316358 3.981995 4.808242 33 H 4.122628 4.470440 3.578347 5.447831 5.721386 34 H 2.913905 4.171442 4.667872 4.197605 5.168461 35 H 4.574490 3.812164 4.068038 5.598474 4.977196 36 H 3.397593 2.968706 5.339141 4.182341 3.826917 37 H 4.575665 4.603041 4.330652 5.541921 5.561466 38 H 3.983903 2.881597 4.847938 5.033951 4.193092 39 H 3.353242 1.084438 6.520221 3.869964 2.151084 40 H 2.154526 3.869361 8.638887 1.083796 3.413687 41 H 3.845355 2.167294 8.855337 3.403135 1.084567 42 H 3.321693 4.597432 7.073024 3.959619 5.097034 43 H 7.551605 8.273538 2.218441 8.904086 9.539435 44 H 5.464849 4.624647 7.983962 5.941416 5.158421 45 H 9.236163 9.481600 2.741121 10.608022 10.829784 46 H 7.248694 6.472827 2.661148 8.503896 7.838994 47 H 11.220527 11.088749 4.656949 12.588040 12.471326 48 H 9.671662 8.674384 4.626699 10.894545 10.001359 21 22 23 24 25 21 C 0.000000 22 C 6.830909 0.000000 23 C 4.712975 8.823590 0.000000 24 C 7.818106 2.537824 9.737700 0.000000 25 C 2.087147 7.641173 5.230767 7.970352 0.000000 26 C 8.919957 3.035042 11.051845 1.402920 9.145305 27 C 7.923263 3.766525 9.658374 1.403105 7.717664 28 C 9.957412 4.416210 12.139251 2.424540 9.969369 29 C 9.072170 4.950327 10.880103 2.424688 8.672990 30 C 10.029365 5.215543 12.065326 2.799977 9.757777 31 C 11.259686 6.621173 13.324541 4.229256 10.837025 32 H 4.794830 4.235885 4.841727 5.688579 5.922448 33 H 3.252362 3.764123 6.105016 4.580754 3.887728 34 H 2.648849 4.459145 5.152743 5.927727 4.131731 35 H 6.298042 4.864036 5.739803 4.855324 6.446918 36 H 5.964625 5.803990 4.337267 6.372021 6.411039 37 H 6.875164 4.702331 5.954268 5.378815 7.495199 38 H 3.676531 5.578227 5.086707 5.514812 3.138917 39 H 4.574344 7.202077 3.376877 7.304544 4.135090 40 H 4.612959 8.512975 2.163377 9.950794 5.907850 41 H 5.540616 9.384139 2.145529 9.744872 5.232633 42 H 1.080805 6.891293 4.799894 8.200846 3.147107 43 H 7.560205 1.081076 9.794799 2.946592 8.434248 44 H 3.132076 8.475688 5.778773 8.555189 1.081067 45 H 9.111664 2.745389 11.316577 2.163512 9.562210 46 H 7.258010 4.022663 8.734270 2.146586 6.942362 47 H 10.845719 5.084063 13.141087 3.409975 10.916976 48 H 9.366024 5.891501 11.014411 3.410213 8.734617 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812631 6.127966 8.077159 7.506247 8.384047 33 H 5.692804 4.836592 6.776258 6.072236 6.942361 34 H 6.976381 6.361790 8.189891 7.671517 8.499631 35 H 6.175518 4.653164 7.112686 5.833079 6.969415 36 H 7.656994 6.333585 8.709476 7.566450 8.673585 37 H 6.515671 5.584484 7.613304 6.829173 7.753776 38 H 6.857539 5.123424 7.696276 6.194130 7.411244 39 H 8.699360 6.870716 9.568419 7.934349 9.231992 40 H 11.136043 10.171205 12.359085 11.493718 12.526806 41 H 11.131785 9.360258 12.045741 10.422744 11.726787 42 H 9.237729 8.468645 10.358214 9.676401 10.560735 43 H 2.933857 4.309159 4.265562 5.311136 5.296183 44 H 9.732479 8.151782 10.447790 8.987455 10.109482 45 H 1.085595 3.406025 2.134633 3.876695 3.391098 46 H 3.395080 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254280 3.315314 0.000000 34 H 9.860528 2.586415 1.779276 0.000000 35 H 8.209491 3.061821 4.262394 4.716024 0.000000 36 H 9.948454 2.505694 4.735630 4.530750 1.776280 37 H 9.061039 2.487795 4.900105 4.856846 1.774645 38 H 8.572990 4.032778 2.551118 3.470923 3.471071 39 H 10.371392 4.285229 4.506257 4.628189 3.475868 40 H 13.875741 4.519556 6.127138 4.669931 6.483481 41 H 12.857399 5.783719 6.574140 6.173509 5.530240 42 H 11.839522 4.719933 3.649177 2.548087 6.703203 43 H 6.631093 5.175622 4.582830 5.225082 5.926542 44 H 11.093422 6.855923 4.776516 5.183204 7.044364 45 H 4.584412 6.847284 5.922221 7.009722 6.633298 46 H 4.601479 5.550362 4.326321 5.843809 3.811761 47 H 2.671109 8.960852 7.679289 9.041046 8.128104 48 H 2.673001 8.033465 6.550628 8.193939 6.060830 36 37 38 39 40 36 H 0.000000 37 H 1.775167 0.000000 38 H 3.968032 4.812840 0.000000 39 H 3.090791 4.641432 2.413446 0.000000 40 H 5.004409 6.210153 6.009135 4.953679 0.000000 41 H 4.483354 6.254674 4.749600 2.504938 4.301250 42 H 6.199545 7.013000 4.499671 5.237233 4.204096 43 H 6.850906 5.680134 6.555643 8.257523 9.354998 44 H 7.085538 8.241593 3.658949 4.495539 6.698024 45 H 7.966167 6.713307 7.401871 9.220412 11.195440 46 H 5.504468 4.984654 4.192099 5.839715 9.393573 47 H 9.695168 8.521343 8.735834 10.632251 13.276057 48 H 7.813699 7.251158 6.270350 7.896648 11.817909 41 42 43 44 45 41 H 0.000000 42 H 6.003694 0.000000 43 H 10.426756 7.554457 0.000000 44 H 5.441008 4.163721 9.271386 0.000000 45 H 11.588571 9.307999 2.291555 10.231682 0.000000 46 H 8.329011 7.866820 4.771085 7.348441 4.296628 47 H 13.103849 11.201843 4.726092 11.404287 2.462558 48 H 10.348274 10.060807 6.330371 8.927322 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864654 0.0631282 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3653435254 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3109996472 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1338. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3617 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1338. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1461 484. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000451 -0.000001145 -0.000000584 2 9 0.000000279 -0.000000276 0.000000346 3 9 -0.000000335 0.000000902 0.000000854 4 8 0.000000033 0.000000564 0.000000276 5 7 0.000000108 0.000000031 0.000000763 6 7 -0.000000156 -0.000000332 -0.000000560 7 7 0.000000199 0.000000284 0.000001060 8 7 0.000000294 -0.000000117 0.000001755 9 7 -0.000000299 -0.000000185 -0.000001040 10 6 -0.000000288 0.000000284 0.000000181 11 6 0.000000114 -0.000000206 -0.000000315 12 6 0.000000256 -0.000000327 0.000000392 13 6 -0.000000174 0.000000286 0.000000505 14 6 -0.000000378 0.000000359 -0.000000506 15 6 -0.000000027 0.000000008 -0.000000531 16 6 0.000000173 0.000000152 0.000000303 17 6 -0.000000327 0.000000748 0.000000465 18 6 0.000000333 -0.000000727 -0.000000626 19 6 -0.000000186 0.000000301 0.000000496 20 6 -0.000000308 0.000000946 0.000000640 21 6 0.000000367 -0.000000078 0.000001432 22 6 0.000000125 -0.000000549 -0.000000691 23 6 -0.000000172 0.000000680 0.000000841 24 6 0.000000041 -0.000000477 -0.000000817 25 6 0.000000498 0.000000166 0.000001354 26 6 0.000000141 -0.000000705 -0.000001003 27 6 -0.000000126 -0.000000076 -0.000000569 28 6 0.000000072 -0.000000661 -0.000001122 29 6 -0.000000249 0.000000047 -0.000000762 30 6 -0.000000150 -0.000000343 -0.000000850 31 6 0.000000132 -0.000000066 -0.000001167 32 1 -0.000000006 -0.000000192 -0.000000292 33 1 0.000000277 -0.000000301 0.000000337 34 1 0.000000379 -0.000000435 0.000000423 35 1 -0.000000410 0.000000468 -0.000000586 36 1 -0.000000396 0.000000486 -0.000000467 37 1 -0.000000313 0.000000172 -0.000000967 38 1 -0.000000089 0.000000437 0.000000542 39 1 -0.000000462 0.000000904 0.000000471 40 1 0.000000098 0.000000137 0.000000658 41 1 -0.000000511 0.000001255 0.000000787 42 1 0.000000511 -0.000000419 0.000001178 43 1 0.000000441 -0.000001118 -0.000000841 44 1 0.000000083 0.000000563 0.000001727 45 1 0.000000317 -0.000001045 -0.000001105 46 1 -0.000000242 0.000000176 -0.000000520 47 1 0.000000204 -0.000000897 -0.000001232 48 1 -0.000000323 0.000000320 -0.000000633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001755 RMS 0.000000596 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 0.000000062 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 21 DE= 2.73D-12 DEPred=-7.95D-12 R=-3.43D-01 Trust test=-3.43D-01 RLast= 6.20D-05 DXMaxT set to 1.01D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00139 0.00311 0.00367 0.00529 0.00540 Eigenvalues --- 0.00834 0.01005 0.01288 0.01357 0.01514 Eigenvalues --- 0.01814 0.01820 0.01873 0.02043 0.02059 Eigenvalues --- 0.02066 0.02122 0.02130 0.02164 0.02168 Eigenvalues --- 0.02170 0.02182 0.02196 0.02202 0.02207 Eigenvalues --- 0.02223 0.02244 0.02252 0.02254 0.02267 Eigenvalues --- 0.02445 0.02498 0.02511 0.02812 0.03997 Eigenvalues --- 0.04645 0.04925 0.05072 0.05474 0.05644 Eigenvalues --- 0.05667 0.05700 0.05883 0.06574 0.06800 Eigenvalues --- 0.07414 0.07969 0.08338 0.09222 0.12488 Eigenvalues --- 0.14770 0.15311 0.15797 0.15910 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16005 0.16009 Eigenvalues --- 0.16060 0.16096 0.16297 0.16633 0.17181 Eigenvalues --- 0.17309 0.19336 0.20244 0.21982 0.22280 Eigenvalues --- 0.22665 0.22889 0.23439 0.23868 0.24128 Eigenvalues --- 0.24494 0.24669 0.24845 0.24978 0.25016 Eigenvalues --- 0.25173 0.25486 0.25866 0.26208 0.27664 Eigenvalues --- 0.27974 0.28909 0.29584 0.30945 0.31870 Eigenvalues --- 0.32814 0.33462 0.34234 0.34451 0.34455 Eigenvalues --- 0.34474 0.34576 0.34802 0.34870 0.35339 Eigenvalues --- 0.35352 0.35382 0.35464 0.35481 0.35537 Eigenvalues --- 0.35571 0.35892 0.35940 0.36053 0.36310 Eigenvalues --- 0.37037 0.41298 0.41566 0.42401 0.42732 Eigenvalues --- 0.42871 0.44660 0.45049 0.45414 0.46026 Eigenvalues --- 0.46488 0.46940 0.47336 0.47448 0.47827 Eigenvalues --- 0.48297 0.49073 0.49800 0.49837 0.52165 Eigenvalues --- 0.52896 0.53738 0.55153 0.56240 0.60970 Eigenvalues --- 0.64752 0.65300 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=-5.62578726D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.38860941D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001850 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 -0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 -0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59496 R33 2.77375 0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 -0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 -0.00000 0.00000 -0.00000 -0.00000 1.86151 A3 2.09060 -0.00000 0.00000 -0.00000 -0.00000 2.09060 A4 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 -0.00000 0.00000 -0.00000 -0.00000 2.26832 A6 1.95702 0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 -0.00000 0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 -0.00000 0.00000 -0.00000 -0.00000 1.90030 A11 1.93689 0.00000 0.00000 0.00000 0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 -0.00000 0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 -0.00000 0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 -0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88470 0.00000 0.00000 0.00000 0.00000 1.88470 A21 1.91835 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.04553 A41 2.15577 0.00000 0.00000 0.00000 0.00000 2.15577 A42 2.13192 -0.00000 0.00000 -0.00000 -0.00000 2.13192 A43 2.05488 0.00000 0.00000 0.00000 0.00000 2.05488 A44 2.09637 -0.00000 0.00000 -0.00000 -0.00000 2.09637 A45 2.00160 -0.00000 0.00000 0.00000 0.00000 2.00160 A46 2.07282 -0.00000 0.00000 0.00000 0.00000 2.07282 A47 2.20865 0.00000 0.00000 -0.00000 -0.00000 2.20865 A48 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 A49 2.11211 -0.00000 0.00000 -0.00000 -0.00000 2.11211 A50 2.12194 0.00000 0.00000 0.00000 0.00000 2.12194 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12322 -0.00000 0.00000 -0.00000 -0.00000 2.12322 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 1.92807 -0.00000 0.00000 -0.00000 -0.00000 1.92807 A55 2.14073 0.00000 0.00000 0.00000 0.00000 2.14073 A56 2.21437 0.00000 0.00000 0.00000 0.00000 2.21437 A57 1.92199 0.00000 0.00000 -0.00000 -0.00000 1.92199 A58 2.11025 -0.00000 0.00000 0.00000 0.00000 2.11025 A59 2.25088 -0.00000 0.00000 -0.00000 -0.00000 2.25088 A60 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08615 -0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A63 2.12607 0.00000 0.00000 -0.00000 -0.00000 2.12607 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.07631 -0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 0.00000 0.00000 -0.00000 -0.00000 2.00532 A67 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A68 2.15574 -0.00000 0.00000 -0.00000 -0.00000 2.15574 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 0.00000 0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 -0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 -0.00000 0.00000 -0.00000 -0.00000 2.10427 A75 2.09013 0.00000 0.00000 -0.00000 -0.00000 2.09013 A76 2.10304 -0.00000 0.00000 0.00000 0.00000 2.10304 A77 2.08999 -0.00000 0.00000 0.00000 0.00000 2.08999 A78 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A79 2.10278 0.00000 0.00000 0.00000 0.00000 2.10278 A80 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A81 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A82 2.09328 0.00000 0.00000 -0.00000 -0.00000 2.09328 A83 2.09586 0.00000 0.00000 -0.00000 -0.00000 2.09586 A84 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D1 0.00525 0.00000 0.00000 0.00001 0.00001 0.00526 D2 -3.12107 0.00000 0.00000 0.00000 0.00000 -3.12107 D3 -0.00477 -0.00000 0.00000 -0.00001 -0.00001 -0.00478 D4 3.12494 -0.00000 0.00000 -0.00001 -0.00001 3.12494 D5 -2.84355 -0.00000 0.00000 0.00000 0.00000 -2.84355 D6 -0.75946 0.00000 0.00000 0.00000 0.00000 -0.75946 D7 1.35325 0.00000 0.00000 0.00000 0.00000 1.35325 D8 3.00371 -0.00000 0.00000 -0.00000 -0.00000 3.00371 D9 0.01494 -0.00000 0.00000 -0.00000 -0.00000 0.01494 D10 -1.01660 0.00000 0.00000 -0.00000 -0.00000 -1.01660 D11 1.06004 -0.00000 0.00000 -0.00000 -0.00000 1.06004 D12 3.12999 -0.00000 0.00000 -0.00000 -0.00000 3.12999 D13 1.93670 0.00000 0.00000 0.00000 0.00000 1.93670 D14 -2.26984 -0.00000 0.00000 0.00000 0.00000 -2.26984 D15 -0.19989 0.00000 0.00000 0.00000 0.00000 -0.19989 D16 -0.02239 0.00000 0.00000 0.00000 0.00000 -0.02238 D17 3.12538 -0.00000 0.00000 -0.00000 -0.00000 3.12538 D18 -2.99073 0.00000 0.00000 0.00000 0.00000 -2.99073 D19 0.15703 -0.00000 0.00000 -0.00000 -0.00000 0.15703 D20 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D21 3.12162 0.00000 0.00000 0.00000 0.00000 3.12163 D22 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D23 -3.12624 -0.00000 0.00000 0.00000 0.00000 -3.12623 D24 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D25 3.13091 0.00000 0.00000 0.00000 0.00000 3.13091 D26 0.01887 -0.00000 0.00000 -0.00000 -0.00000 0.01887 D27 -3.12921 0.00000 0.00000 0.00000 0.00000 -3.12921 D28 -0.00968 0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13961 0.00000 0.00000 0.00000 0.00000 3.13961 D30 -0.91731 -0.00000 0.00000 -0.00001 -0.00001 -0.91732 D31 1.23695 -0.00000 0.00000 -0.00001 -0.00001 1.23694 D32 -2.99582 -0.00000 0.00000 -0.00001 -0.00001 -2.99583 D33 -2.98711 0.00000 0.00000 -0.00001 -0.00001 -2.98712 D34 -0.83285 0.00000 0.00000 -0.00001 -0.00001 -0.83285 D35 1.21756 0.00000 0.00000 -0.00001 -0.00001 1.21756 D36 1.18782 0.00000 0.00000 -0.00001 -0.00001 1.18782 D37 -2.94110 0.00000 0.00000 -0.00001 -0.00001 -2.94111 D38 -0.89069 0.00000 0.00000 -0.00001 -0.00001 -0.89070 D39 1.24339 0.00000 0.00000 0.00000 0.00000 1.24339 D40 -0.83724 0.00000 0.00000 0.00000 0.00000 -0.83723 D41 -2.94613 0.00000 0.00000 0.00000 0.00000 -2.94613 D42 -2.98317 0.00000 0.00000 0.00000 0.00000 -2.98317 D43 1.21939 0.00000 0.00000 0.00000 0.00000 1.21939 D44 -0.88951 0.00000 0.00000 0.00000 0.00000 -0.88951 D45 -0.88112 -0.00000 0.00000 -0.00000 -0.00000 -0.88112 D46 -2.96174 -0.00000 0.00000 0.00000 0.00000 -2.96174 D47 1.21255 -0.00000 0.00000 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-0.00000 3.13550 D84 -0.00688 -0.00000 0.00000 -0.00000 -0.00000 -0.00688 D85 0.00363 0.00000 0.00000 0.00001 0.00001 0.00364 D86 -3.12485 0.00000 0.00000 0.00000 0.00000 -3.12485 D87 3.12881 0.00000 0.00000 0.00001 0.00001 3.12882 D88 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D89 -2.95862 0.00000 0.00000 0.00003 0.00003 -2.95860 D90 0.18578 0.00000 0.00000 0.00003 0.00003 0.18581 D91 0.19998 0.00000 0.00000 0.00003 0.00003 0.20001 D92 -2.93880 0.00000 0.00000 0.00003 0.00003 -2.93877 D93 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D94 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D95 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D96 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13924 -0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00291 0.00000 0.00000 0.00000 0.00000 -0.00291 D99 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 D100 3.13945 0.00000 0.00000 -0.00000 -0.00000 3.13945 D101 -3.12983 -0.00000 0.00000 -0.00000 -0.00000 -3.12983 D102 0.02595 -0.00000 0.00000 0.00000 0.00000 0.02596 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D104 -3.11844 0.00000 0.00000 0.00000 0.00000 -3.11844 D105 3.13140 0.00000 0.00000 -0.00000 -0.00000 3.13140 D106 -0.00692 0.00000 0.00000 -0.00000 -0.00000 -0.00692 D107 -0.00746 0.00000 0.00000 -0.00000 -0.00000 -0.00746 D108 3.13740 0.00000 0.00000 -0.00000 -0.00000 3.13740 D109 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13922 D111 3.12324 -0.00000 0.00000 -0.00000 -0.00000 3.12324 D112 -0.01164 -0.00000 0.00000 -0.00000 -0.00000 -0.01164 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13818 -0.00000 0.00000 0.00000 0.00000 -3.13818 D115 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D116 0.00007 0.00000 0.00000 0.00000 0.00000 0.00008 D117 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D119 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D120 -0.00560 -0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.001450D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664402 2.622769 2 9 0 -3.555850 -0.969128 1.768339 3 9 0 -6.961814 -0.892987 -1.449279 4 8 0 -0.770954 0.251587 -1.224668 5 7 0 -2.109158 1.983785 0.749134 6 7 0 1.548943 -1.080076 0.259551 7 7 0 -1.832914 2.689713 -0.368507 8 7 0 -3.694802 3.487542 0.625640 9 7 0 8.590527 0.980011 -1.725799 10 6 0 -1.492860 -0.226086 -0.115079 11 6 0 -0.877930 -1.596630 0.293745 12 6 0 -1.355126 0.789132 1.047523 13 6 0 -2.971501 -0.419451 -0.464913 14 6 0 -0.803470 -2.546287 -0.903090 15 6 0 0.481906 -1.425987 0.908981 16 6 0 -3.932427 -0.776906 0.480847 17 6 0 -3.422349 -0.231632 -1.772448 18 6 0 2.645809 -0.977211 1.082637 19 6 0 -5.275402 -0.941794 0.182412 20 6 0 -4.759814 -0.387377 -2.124192 21 6 0 -3.227275 2.461619 1.316803 22 6 0 2.399120 -1.256210 2.404362 23 6 0 -5.667105 -0.739846 -1.134726 24 6 0 3.931033 -0.573823 0.499594 25 6 0 -2.812038 3.580253 -0.395628 26 6 0 5.129831 -0.655491 1.223749 27 6 0 3.964120 -0.089707 -0.816932 28 6 0 6.329468 -0.255688 0.656725 29 6 0 5.158982 0.311317 -1.394550 30 6 0 6.349579 0.232053 -0.658452 31 6 0 7.584878 0.644233 -1.247507 32 1 0 -1.542634 -2.019848 1.054488 33 1 0 -0.300448 1.052194 1.158483 34 1 0 -1.726034 0.385132 1.988276 35 1 0 -0.126063 -2.143107 -1.657132 36 1 0 -1.792348 -2.676708 -1.350647 37 1 0 -0.432898 -3.524761 -0.586503 38 1 0 -0.969626 1.204756 -1.298571 39 1 0 -2.689636 0.037784 -2.525144 40 1 0 -5.988797 -1.215295 0.951098 41 1 0 -5.101281 -0.239691 -3.142954 42 1 0 -3.649748 2.040221 2.217957 43 1 0 3.081134 -1.233113 3.242842 44 1 0 -2.880752 4.322618 -1.178494 45 1 0 5.131369 -1.047062 2.236264 46 1 0 3.035137 -0.032067 -1.374360 47 1 0 7.254506 -0.322904 1.220351 48 1 0 5.179372 0.688140 -2.412218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443493 0.000000 3 F 8.753987 4.686091 0.000000 4 O 4.558930 4.266601 6.299781 0.000000 5 N 4.998846 3.442585 6.054511 2.947404 0.000000 6 N 2.562469 5.324252 8.682631 3.059110 4.796731 7 N 5.879795 4.574029 6.348970 2.793784 1.350469 8 N 7.090687 4.602932 5.845314 4.737503 2.188791 9 N 9.348451 12.788378 15.667159 9.403140 11.027969 10 C 3.819713 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120809 6.367644 2.394353 3.813485 12 C 3.595594 2.907618 6.363842 2.406878 1.443882 13 C 4.992527 2.372978 4.137125 2.422794 2.827205 14 C 3.952134 4.147236 6.399760 2.816481 4.995620 15 C 1.750776 4.153396 7.826522 2.989376 4.285523 16 C 5.224042 1.355136 3.593891 3.736508 3.319292 17 C 6.226586 3.619240 3.615195 2.750175 3.604292 18 C 2.538183 6.239458 9.936001 4.302077 5.611455 19 C 6.539888 2.339395 2.347080 4.867658 4.348021 20 C 7.383139 4.115794 2.357955 4.138650 4.572132 21 C 5.877060 3.475899 5.731611 4.168553 1.341924 22 C 1.713894 5.995716 10.129637 5.049027 5.793264 23 C 7.492605 3.596909 1.341143 4.996332 4.860667 24 C 3.977811 7.603907 11.070414 5.075732 6.564109 25 C 7.021229 5.092434 6.191986 3.991660 2.086440 26 C 4.708228 8.708387 12.385853 6.452658 7.719714 27 C 4.964738 8.000435 10.973657 4.764835 6.605803 28 C 6.082118 9.973175 13.472178 7.362945 8.731219 29 C 6.284173 9.359044 12.180600 5.932669 7.760050 30 C 6.762409 10.268869 13.382238 7.143036 8.752147 31 C 8.187732 11.653930 14.629080 8.365083 9.987757 32 H 2.799488 2.380470 6.075045 3.308997 4.055029 33 H 3.259637 3.880118 7.413362 2.557686 2.075297 34 H 3.275460 2.287055 6.392477 3.354552 2.058628 35 H 4.394580 4.987537 6.952229 2.517433 5.172429 36 H 4.823994 3.969111 5.469439 3.103873 5.121488 37 H 3.893212 4.672192 7.092063 3.844781 5.910825 38 H 5.153875 4.562923 6.350555 0.976455 2.469517 39 H 6.420453 4.494241 4.502813 2.327722 3.852891 40 H 6.956523 2.578316 2.610068 5.840513 5.032544 41 H 8.336569 5.200119 2.599406 4.761608 5.389341 42 H 5.765111 3.044200 5.746487 4.830976 2.129330 43 H 2.451460 6.803926 11.090198 6.082891 6.595918 44 H 7.966720 6.094437 6.628041 4.585485 3.127499 45 H 4.442548 8.700162 12.643261 6.964335 7.988918 46 H 4.885518 7.361777 10.034232 3.819581 5.919177 47 H 6.788878 10.843510 14.476038 8.409291 9.655106 48 H 7.107343 9.824852 12.281515 6.083357 8.049566 6 7 8 9 10 6 N 0.000000 7 N 5.103207 0.000000 8 N 6.963764 2.256432 0.000000 9 N 7.600624 10.649575 12.757205 0.000000 10 C 3.181542 2.946480 4.380439 10.282207 0.000000 11 C 2.481472 4.441093 5.821832 10.018448 1.556813 12 C 3.542380 2.417774 3.596316 10.326847 1.549607 13 C 4.625547 3.312488 4.120324 11.714470 1.531716 14 C 3.005886 5.362950 6.863229 10.067710 2.545497 15 C 1.296140 4.891764 6.455071 8.858929 2.527482 16 C 5.494205 4.140870 4.273517 12.836682 2.570995 17 C 5.437152 3.609933 4.433657 12.073916 2.543586 18 C 1.375197 5.967505 7.768283 6.859861 4.373477 19 C 6.826182 5.034092 4.723745 14.127936 3.861135 20 C 6.779563 4.595395 4.869376 13.426096 3.838689 21 C 6.039341 2.199213 1.322424 12.292804 3.504602 22 C 2.313879 6.416325 7.924829 7.771257 4.749342 23 C 7.357385 5.200961 4.985949 14.373147 4.327580 24 C 2.447093 6.680371 8.640829 5.392371 5.469676 25 C 6.416080 1.323813 1.353091 11.770688 4.038212 26 C 3.732654 7.887045 9.767118 4.832299 6.770294 27 C 2.823602 6.444522 8.575360 4.834664 5.503619 28 C 4.867318 8.737905 10.700408 3.509381 7.860368 29 C 4.207660 7.456282 9.620762 3.511748 6.795061 30 C 5.060684 8.548529 10.636573 2.592396 7.874579 31 C 6.455771 9.677367 11.782371 1.163117 9.189406 32 H 3.327603 4.928402 5.928497 10.927493 2.141949 33 H 2.962246 2.713230 4.211470 9.347391 2.162824 34 H 3.982561 3.298021 3.918900 10.980877 2.202739 35 H 2.758506 5.284889 7.046358 9.259455 2.814433 36 H 4.038093 5.455705 6.747075 11.014374 2.760773 37 H 3.258833 6.373952 7.828264 10.149540 3.496716 38 H 3.740506 1.953301 4.042312 9.572332 1.929180 39 H 5.193234 3.523887 4.778978 11.347634 2.703759 40 H 7.570604 5.853359 5.242615 14.984720 4.725327 41 H 7.517231 5.192416 5.483863 13.818885 4.710510 42 H 6.371655 3.226844 2.152265 12.903549 3.902738 43 H 3.357239 7.251088 8.663004 7.742010 5.762913 44 H 7.132971 2.102480 2.148238 11.960886 4.873172 45 H 4.091731 8.321633 10.052763 5.636731 7.076951 46 H 2.444742 5.667253 7.853645 5.657752 4.703849 47 H 5.835230 9.704718 11.608640 3.487455 8.849247 48 H 4.841999 7.573322 9.788575 3.491752 7.115570 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168108 3.068562 1.394853 3.851800 4.482292 17 C 3.550555 3.642472 1.395775 3.601658 4.884645 18 C 3.663709 4.373635 5.853220 4.278158 2.216762 19 C 4.447355 4.371851 2.449456 4.873489 5.823139 20 C 4.730511 4.799567 2.439733 4.669544 6.144467 21 C 4.799527 2.524810 3.397131 5.990149 5.388676 22 C 3.912754 4.485398 6.146257 4.781225 2.437355 23 C 5.070583 5.068841 2.795994 5.193441 6.515970 24 C 4.920836 5.486470 6.971304 5.317297 3.576346 25 C 5.569212 3.463472 4.003481 6.467330 6.133067 26 C 6.151734 6.646251 8.278821 6.580471 4.721858 27 C 5.191325 5.704641 6.952373 5.363965 4.109772 28 C 7.340059 7.765138 9.369788 7.652364 5.968854 29 C 6.552473 6.973208 8.216021 6.630103 5.495408 30 C 7.515826 7.910952 9.345825 7.677573 6.295675 31 C 8.889096 9.231025 10.638657 8.981226 7.706390 32 H 1.095297 2.815239 2.628975 2.157687 2.114854 33 H 2.845615 1.092639 3.454805 4.177581 2.610692 34 H 2.741914 1.088946 2.866475 4.219518 3.052872 35 H 2.160986 4.174180 3.533963 1.090877 2.732915 36 H 2.169506 4.237266 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012760 1.093144 2.734629 38 H 3.223606 2.413609 2.709343 3.775491 3.728409 39 H 3.728233 3.887080 2.129099 3.586935 4.898420 40 H 5.167059 5.049548 3.426738 5.665437 6.474270 41 H 5.611495 5.714214 3.426394 5.367360 6.999818 42 H 4.961073 2.863639 3.702404 6.235245 5.549647 43 H 4.950102 5.346897 7.144501 5.831237 3.498585 44 H 6.419991 4.446146 4.796317 7.181421 6.979361 45 H 6.339328 6.845388 8.564273 6.879355 4.850028 46 H 4.532386 5.080777 6.087435 4.612841 3.698060 47 H 8.283568 8.682872 10.364394 8.624582 6.868905 48 H 7.016645 7.394571 8.453135 6.966590 6.129117 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608741 6.747588 0.000000 19 C 1.385581 2.785608 7.972280 0.000000 20 C 2.760894 1.391686 8.091657 2.427681 0.000000 21 C 3.418202 4.103063 6.809809 4.130967 4.722912 22 C 6.634615 7.237749 1.373191 7.995887 8.515457 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866104 7.703992 1.467808 9.219244 9.080189 25 C 4.583483 4.098607 7.262496 5.181815 4.745930 26 C 9.093467 9.071749 2.508740 10.461129 10.444408 27 C 8.031931 7.449368 2.476685 9.332390 8.826355 28 C 10.276628 10.049846 3.777743 11.634807 11.433417 29 C 9.346392 8.606791 3.756700 10.627016 9.970108 30 C 10.394019 9.846145 4.267507 11.714314 11.222775 31 C 11.732653 11.054490 5.696758 13.036370 12.418704 32 H 2.754102 3.837006 4.316357 3.981994 4.808245 33 H 4.122629 4.470440 3.578361 5.447832 5.721386 34 H 2.913905 4.171442 4.667887 4.197606 5.168461 35 H 4.574480 3.812157 4.068037 5.598462 4.977186 36 H 3.397581 2.968706 5.339139 4.182327 3.826912 37 H 4.575658 4.603041 4.330645 5.541912 5.561463 38 H 3.983905 2.881601 4.847938 5.033955 4.193097 39 H 3.353242 1.084438 6.520220 3.869964 2.151084 40 H 2.154526 3.869361 8.638890 1.083796 3.413687 41 H 3.845355 2.167294 8.855335 3.403135 1.084567 42 H 3.321695 4.597430 7.073039 3.959622 5.097032 43 H 7.551607 8.273536 2.218441 8.904089 9.539434 44 H 5.464850 4.624641 7.983970 5.941419 5.158417 45 H 9.236172 9.481603 2.741121 10.608029 10.829786 46 H 7.248691 6.472823 2.661148 8.503894 7.838989 47 H 11.220537 11.088752 4.656949 12.588048 12.471328 48 H 9.671663 8.674382 4.626699 10.894544 10.001355 21 22 23 24 25 21 C 0.000000 22 C 6.830912 0.000000 23 C 4.712976 8.823591 0.000000 24 C 7.818127 2.537824 9.737701 0.000000 25 C 2.087147 7.641171 5.230768 7.970369 0.000000 26 C 8.919992 3.035044 11.051848 1.402920 9.145337 27 C 7.923273 3.766522 9.658373 1.403105 7.717669 28 C 9.957450 4.416211 12.139254 2.424540 9.969405 29 C 9.072185 4.950324 10.880102 2.424688 8.673001 30 C 10.029393 5.215542 12.065327 2.799977 9.757804 31 C 11.259717 6.621172 13.324543 4.229256 10.837056 32 H 4.794827 4.235885 4.841727 5.688578 5.922445 33 H 3.252362 3.764122 6.105016 4.580775 3.887728 34 H 2.648849 4.459150 5.152743 5.927745 4.131731 35 H 6.298040 4.864038 5.739791 4.855321 6.446915 36 H 5.964621 5.803991 4.337257 6.372018 6.411037 37 H 6.875163 4.702332 5.954261 5.378805 7.495197 38 H 3.676529 5.578218 5.086712 5.514816 3.138913 39 H 4.574340 7.202075 3.376877 7.304543 4.135083 40 H 4.612964 8.512978 2.163377 9.950797 5.907855 41 H 5.540614 9.384137 2.145529 9.744870 5.232629 42 H 1.080805 6.891299 4.799894 8.200867 3.147107 43 H 7.560205 1.081076 9.794800 2.946591 8.434242 44 H 3.132077 8.475685 5.778774 8.555205 1.081067 45 H 9.111706 2.745394 11.316581 2.163512 9.562250 46 H 7.258005 4.022659 8.734266 2.146587 6.942351 47 H 10.845765 5.084066 13.141091 3.409975 10.917021 48 H 9.366031 5.891498 11.014409 3.410213 8.734620 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812628 6.127968 8.077157 7.506249 8.384047 33 H 5.692836 4.836604 6.776290 6.072253 6.942387 34 H 6.976408 6.361801 8.189920 7.671532 8.499654 35 H 6.175508 4.653169 7.112677 5.833082 6.969411 36 H 7.656983 6.333589 8.709465 7.566453 8.673581 37 H 6.515649 5.584484 7.613282 6.829170 7.753762 38 H 6.857549 5.123422 7.696288 6.194133 7.411252 39 H 8.699361 6.870713 9.568420 7.934347 9.231992 40 H 11.136050 10.171206 12.359093 11.493720 12.526811 41 H 11.131784 9.360254 12.045739 10.422740 11.726784 42 H 9.237765 8.468655 10.358253 9.676416 10.560763 43 H 2.933861 4.309154 4.265564 5.311131 5.296181 44 H 9.732511 8.151786 10.447826 8.987466 10.109509 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151520 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254307 3.315310 0.000000 34 H 9.860552 2.586411 1.779276 0.000000 35 H 8.209486 3.061821 4.262400 4.716026 0.000000 36 H 9.948450 2.505693 4.735632 4.530747 1.776280 37 H 9.061025 2.487796 4.900107 4.856846 1.774644 38 H 8.573000 4.032777 2.551115 3.470922 3.471074 39 H 10.371392 4.285234 4.506257 4.628190 3.475865 40 H 13.875747 4.519553 6.127139 4.669931 6.483468 41 H 12.857397 5.783722 6.574140 6.173509 5.530231 42 H 11.839554 4.719930 3.649177 2.548087 6.703201 43 H 6.631091 5.175623 4.582825 5.225085 5.926546 44 H 11.093452 6.855920 4.776515 5.183204 7.044360 45 H 4.584413 6.847279 5.922257 7.009754 6.633283 46 H 4.601479 5.550366 4.326320 5.843811 3.811776 47 H 2.671109 8.960849 7.679327 9.041080 8.128091 48 H 2.673002 8.033468 6.550639 8.193948 6.060838 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968040 4.812842 0.000000 39 H 3.090798 4.641435 2.413450 0.000000 40 H 5.004393 6.210142 6.009138 4.953679 0.000000 41 H 4.483352 6.254672 4.749605 2.504938 4.301250 42 H 6.199539 7.012998 4.499669 5.237230 4.204101 43 H 6.850908 5.680138 6.555631 8.257520 9.355002 44 H 7.085536 8.241590 3.658946 4.495531 6.698029 45 H 7.966150 6.713276 7.401884 9.220413 11.195448 46 H 5.504480 4.984667 4.192088 5.839710 9.393571 47 H 9.695154 8.521315 8.735849 10.632253 13.276067 48 H 7.813707 7.251162 6.270349 7.896645 11.817909 41 42 43 44 45 41 H 0.000000 42 H 6.003692 0.000000 43 H 10.426754 7.554460 0.000000 44 H 5.441003 4.163721 9.271378 0.000000 45 H 11.588570 9.308043 2.291567 10.231722 0.000000 46 H 8.329005 7.866817 4.771078 7.348428 4.296628 47 H 13.103848 11.201890 4.726096 11.404332 2.462559 48 H 10.348269 10.060815 6.330365 8.927324 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864656 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3649053781 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3105614847 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3059 365. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000166 -0.000000447 -0.000000393 2 9 0.000000194 -0.000000246 0.000000358 3 9 -0.000000286 0.000000905 0.000000872 4 8 -0.000000267 0.000000253 0.000000216 5 7 0.000000409 -0.000000076 0.000001190 6 7 -0.000000113 -0.000000122 -0.000000341 7 7 -0.000000018 0.000000095 0.000000960 8 7 0.000000371 -0.000000050 0.000001449 9 7 -0.000000241 -0.000000134 -0.000001072 10 6 -0.000000031 0.000000141 0.000000203 11 6 -0.000000019 -0.000000144 -0.000000318 12 6 0.000000257 -0.000000289 0.000000408 13 6 -0.000000003 0.000000349 0.000000392 14 6 -0.000000335 0.000000345 -0.000000594 15 6 0.000000265 -0.000000555 -0.000000763 16 6 0.000000035 0.000000121 0.000000417 17 6 -0.000000256 0.000000753 0.000000496 18 6 0.000000026 -0.000000263 -0.000000747 19 6 -0.000000065 0.000000315 0.000000548 20 6 -0.000000385 0.000000932 0.000000645 21 6 0.000000338 -0.000000050 0.000001078 22 6 0.000000476 -0.000001229 -0.000000888 23 6 -0.000000201 0.000000717 0.000000809 24 6 0.000000037 -0.000000435 -0.000000754 25 6 0.000000200 0.000000580 0.000001734 26 6 0.000000078 -0.000000734 -0.000001061 27 6 -0.000000125 -0.000000073 -0.000000595 28 6 0.000000054 -0.000000660 -0.000001032 29 6 -0.000000258 -0.000000024 -0.000000756 30 6 -0.000000116 -0.000000275 -0.000000926 31 6 -0.000000010 -0.000000156 -0.000001089 32 1 0.000000038 -0.000000221 -0.000000298 33 1 0.000000316 -0.000000332 0.000000374 34 1 0.000000348 -0.000000434 0.000000429 35 1 -0.000000416 0.000000468 -0.000000574 36 1 -0.000000399 0.000000483 -0.000000471 37 1 -0.000000317 0.000000186 -0.000000952 38 1 -0.000000147 0.000000460 0.000000488 39 1 -0.000000349 0.000000935 0.000000441 40 1 0.000000100 0.000000146 0.000000638 41 1 -0.000000508 0.000001260 0.000000766 42 1 0.000000533 -0.000000404 0.000001217 43 1 0.000000476 -0.000001203 -0.000000813 44 1 0.000000127 0.000000503 0.000001755 45 1 0.000000305 -0.000001005 -0.000001082 46 1 -0.000000172 0.000000161 -0.000000487 47 1 0.000000205 -0.000000862 -0.000001226 48 1 -0.000000319 0.000000317 -0.000000648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001755 RMS 0.000000595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000061 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 22 DE= -1.55D-11 DEPred=-1.00D-11 R= 1.54D+00 Trust test= 1.54D+00 RLast= 6.95D-05 DXMaxT set to 1.01D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00118 0.00317 0.00370 0.00515 0.00544 Eigenvalues --- 0.00823 0.01006 0.01324 0.01368 0.01516 Eigenvalues --- 0.01815 0.01831 0.01876 0.02044 0.02060 Eigenvalues --- 0.02096 0.02122 0.02130 0.02163 0.02168 Eigenvalues --- 0.02170 0.02182 0.02196 0.02202 0.02208 Eigenvalues --- 0.02223 0.02244 0.02252 0.02255 0.02266 Eigenvalues --- 0.02458 0.02494 0.02513 0.02814 0.04002 Eigenvalues --- 0.04623 0.04926 0.05070 0.05529 0.05659 Eigenvalues --- 0.05667 0.05700 0.05887 0.06583 0.06801 Eigenvalues --- 0.07424 0.07961 0.08342 0.09227 0.12490 Eigenvalues --- 0.14798 0.15271 0.15847 0.15915 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16063 0.16100 0.16313 0.16641 0.17273 Eigenvalues --- 0.17336 0.19339 0.20237 0.21976 0.22282 Eigenvalues --- 0.22672 0.22876 0.23453 0.23911 0.24145 Eigenvalues --- 0.24519 0.24700 0.24849 0.24991 0.25021 Eigenvalues --- 0.25177 0.25527 0.25868 0.26234 0.27625 Eigenvalues --- 0.28066 0.28944 0.29596 0.31072 0.31827 Eigenvalues --- 0.32815 0.33388 0.34229 0.34450 0.34458 Eigenvalues --- 0.34482 0.34579 0.34791 0.34884 0.35339 Eigenvalues --- 0.35352 0.35387 0.35464 0.35488 0.35544 Eigenvalues --- 0.35573 0.35893 0.35948 0.36073 0.36253 Eigenvalues --- 0.37006 0.41344 0.41581 0.42408 0.42753 Eigenvalues --- 0.42873 0.44659 0.45059 0.45410 0.45995 Eigenvalues --- 0.46488 0.46894 0.47291 0.47445 0.47813 Eigenvalues --- 0.48359 0.49070 0.49736 0.49890 0.52188 Eigenvalues --- 0.52850 0.53761 0.55273 0.56238 0.60814 Eigenvalues --- 0.64893 0.65470 1.26829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-6.57141690D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17721280D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 -0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 -0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59496 -0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 -0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 -0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 -0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 -0.00000 0.00000 0.00000 0.00000 2.65149 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 -0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 0.00000 0.00000 -0.00000 -0.00000 1.86151 A3 2.09060 0.00000 0.00000 0.00000 0.00000 2.09060 A4 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 0.00000 0.00000 -0.00000 -0.00000 2.26832 A6 1.95702 0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 0.00000 0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 0.00000 0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 -0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 -0.00000 0.00000 -0.00000 -0.00000 1.92264 A13 1.90726 0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 -0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.94453 -0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 0.00000 0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 0.00000 0.00000 -0.00000 -0.00000 1.92505 A19 1.91038 -0.00000 0.00000 -0.00000 -0.00000 1.91038 A20 1.88470 0.00000 0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 0.00000 0.00000 0.00000 0.00000 1.91835 A22 1.90272 -0.00000 0.00000 0.00000 0.00000 1.90273 A23 1.88349 -0.00000 0.00000 -0.00000 -0.00000 1.88349 A24 1.89623 -0.00000 0.00000 -0.00000 -0.00000 1.89623 A25 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90749 0.00000 0.00000 -0.00000 -0.00000 1.90749 A27 2.14424 0.00000 0.00000 0.00000 0.00000 2.14424 A28 2.10457 -0.00000 0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 0.00000 0.00000 0.00000 0.00000 2.03435 A30 1.91942 -0.00000 0.00000 0.00000 0.00000 1.91942 A31 1.92874 0.00000 0.00000 -0.00000 -0.00000 1.92874 A32 1.92369 0.00000 0.00000 -0.00000 -0.00000 1.92369 A33 1.89949 -0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89706 -0.00000 0.00000 0.00000 0.00000 1.89706 A35 1.89485 -0.00000 0.00000 0.00000 0.00000 1.89485 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12173 -0.00000 0.00000 0.00000 0.00000 2.12173 A38 2.17768 0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.08186 0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04553 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2.11025 A59 2.25088 0.00000 0.00000 0.00000 0.00000 2.25088 A60 2.06926 0.00000 0.00000 -0.00000 -0.00000 2.06926 A61 2.08615 -0.00000 0.00000 0.00000 0.00000 2.08615 A62 2.12777 0.00000 0.00000 -0.00000 -0.00000 2.12777 A63 2.12607 -0.00000 0.00000 0.00000 0.00000 2.12607 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.07631 0.00000 0.00000 -0.00000 -0.00000 2.07631 A66 2.00532 -0.00000 0.00000 0.00000 0.00000 2.00532 A67 2.12209 0.00000 0.00000 -0.00000 -0.00000 2.12209 A68 2.15574 0.00000 0.00000 0.00000 0.00000 2.15574 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09860 0.00000 0.00000 0.00000 0.00000 2.09860 A71 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A72 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A73 2.07171 0.00000 0.00000 -0.00000 -0.00000 2.07171 A74 2.10427 -0.00000 0.00000 0.00000 0.00000 2.10427 A75 2.09013 -0.00000 0.00000 0.00000 0.00000 2.09013 A76 2.10304 -0.00000 0.00000 0.00000 0.00000 2.10304 A77 2.08999 0.00000 0.00000 -0.00000 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0.00000 -0.00560 D121 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.374224D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748929 -1.664413 2.622758 2 9 0 -3.555849 -0.969127 1.768336 3 9 0 -6.961816 -0.892960 -1.449277 4 8 0 -0.770955 0.251591 -1.224672 5 7 0 -2.109152 1.983778 0.749150 6 7 0 1.548942 -1.080077 0.259545 7 7 0 -1.832918 2.689714 -0.368489 8 7 0 -3.694805 3.487529 0.625671 9 7 0 8.590528 0.980007 -1.725799 10 6 0 -1.492859 -0.226087 -0.115083 11 6 0 -0.877930 -1.596634 0.293730 12 6 0 -1.355119 0.789123 1.047525 13 6 0 -2.971501 -0.419446 -0.464915 14 6 0 -0.803468 -2.546283 -0.903111 15 6 0 0.481905 -1.425996 0.908970 16 6 0 -3.932426 -0.776900 0.480846 17 6 0 -3.422350 -0.231621 -1.772449 18 6 0 2.645807 -0.977214 1.082633 19 6 0 -5.275403 -0.941781 0.182412 20 6 0 -4.759815 -0.387358 -2.124192 21 6 0 -3.227270 2.461603 1.316826 22 6 0 2.399117 -1.256230 2.404354 23 6 0 -5.667107 -0.739827 -1.134725 24 6 0 3.931031 -0.573823 0.499593 25 6 0 -2.812044 3.580252 -0.395598 26 6 0 5.129817 -0.655411 1.223778 27 6 0 3.964132 -0.089785 -0.816961 28 6 0 6.329455 -0.255609 0.656754 29 6 0 5.158995 0.311237 -1.394579 30 6 0 6.349579 0.232052 -0.658452 31 6 0 7.584879 0.644230 -1.247507 32 1 0 -1.542635 -2.019857 1.054470 33 1 0 -0.300439 1.052184 1.158480 34 1 0 -1.726020 0.385117 1.988278 35 1 0 -0.126059 -2.143100 -1.657148 36 1 0 -1.792346 -2.676698 -1.350672 37 1 0 -0.432900 -3.524760 -0.586529 38 1 0 -0.969631 1.204759 -1.298572 39 1 0 -2.689636 0.037795 -2.525145 40 1 0 -5.988799 -1.215280 0.951098 41 1 0 -5.101283 -0.239667 -3.142953 42 1 0 -3.649736 2.040198 2.217980 43 1 0 3.081130 -1.233148 3.242836 44 1 0 -2.880764 4.322621 -1.178459 45 1 0 5.131346 -1.046913 2.236320 46 1 0 3.035160 -0.032203 -1.374411 47 1 0 7.254483 -0.322761 1.220406 48 1 0 5.179396 0.687998 -2.412270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443486 0.000000 3 F 8.753982 4.686091 0.000000 4 O 4.558929 4.266601 6.299779 0.000000 5 N 4.998833 3.442575 6.054507 2.947408 0.000000 6 N 2.562469 5.324251 8.682632 3.059111 4.796725 7 N 5.879788 4.574017 6.348957 2.793789 1.350469 8 N 7.090671 4.602909 5.845294 4.737506 2.188791 9 N 9.348453 12.788377 15.667160 9.403142 11.027968 10 C 3.819708 2.890555 5.668712 1.407305 2.451575 11 C 2.841766 3.120814 6.367645 2.394352 3.813484 12 C 3.595582 2.907615 6.363842 2.406879 1.443882 13 C 4.992521 2.372978 4.137125 2.422792 2.827204 14 C 3.952137 4.147246 6.399767 2.816479 4.995621 15 C 1.750775 4.153396 7.826522 2.989378 4.285520 16 C 5.224036 1.355136 3.593890 3.736507 3.319286 17 C 6.226580 3.619240 3.615195 2.750172 3.604294 18 C 2.538183 6.239455 9.936000 4.302078 5.611446 19 C 6.539882 2.339395 2.347080 4.867656 4.348014 20 C 7.383134 4.115795 2.357955 4.138647 4.572132 21 C 5.877042 3.475879 5.731601 4.168555 1.341924 22 C 1.713894 5.995712 10.129635 5.049030 5.793258 23 C 7.492600 3.596909 1.341143 4.996329 4.860664 24 C 3.977812 7.603903 11.070414 5.075734 6.564101 25 C 7.021218 5.092416 6.191968 3.991665 2.086440 26 C 4.708228 8.708372 12.385848 6.452648 7.719667 27 C 4.964741 8.000445 10.973663 4.764852 6.605842 28 C 6.082119 9.973162 13.472174 7.362937 8.731178 29 C 6.284176 9.359053 12.180606 5.932684 7.760086 30 C 6.762411 10.268867 13.382239 7.143038 8.752144 31 C 8.187734 11.653928 14.629081 8.365085 9.987756 32 H 2.799488 2.380476 6.075045 3.308996 4.055028 33 H 3.259629 3.880118 7.413361 2.557684 2.075297 34 H 3.275440 2.287056 6.392482 3.354552 2.058627 35 H 4.394581 4.987546 6.952240 2.517433 5.172432 36 H 4.823997 3.969125 5.469449 3.103868 5.121490 37 H 3.893217 4.672201 7.092070 3.844780 5.910825 38 H 5.153875 4.562919 6.350545 0.976455 2.469523 39 H 6.420447 4.494241 4.502813 2.327719 3.852897 40 H 6.956518 2.578316 2.610067 5.840512 5.032536 41 H 8.336564 5.200119 2.599407 4.761604 5.389343 42 H 5.765088 3.044180 5.746482 4.830978 2.129330 43 H 2.451458 6.803921 11.090195 6.082897 6.595916 44 H 7.966712 6.094419 6.628018 4.585490 3.127499 45 H 4.442547 8.700139 12.643255 6.964318 7.988841 46 H 4.885521 7.361799 10.034243 3.819616 5.919260 47 H 6.788877 10.843490 14.476032 8.409276 9.655043 48 H 7.107347 9.824868 12.281523 6.083380 8.049630 6 7 8 9 10 6 N 0.000000 7 N 5.103207 0.000000 8 N 6.963759 2.256432 0.000000 9 N 7.600623 10.649583 12.757213 0.000000 10 C 3.181540 2.946481 4.380437 10.282206 0.000000 11 C 2.481473 4.441093 5.821828 10.018446 1.556812 12 C 3.542370 2.417775 3.596315 10.326841 1.549607 13 C 4.625546 3.312483 4.120315 11.714470 1.531716 14 C 3.005888 5.362951 6.863227 10.067706 2.545497 15 C 1.296141 4.891766 6.455067 8.858929 2.527481 16 C 5.494205 4.140859 4.273499 12.836681 2.570995 17 C 5.437152 3.609929 4.433654 12.073916 2.543585 18 C 1.375197 5.967503 7.768275 6.859862 4.373474 19 C 6.826182 5.034079 4.723722 14.127936 3.861135 20 C 6.779563 4.595388 4.869368 13.426097 3.838689 21 C 6.039333 2.199213 1.322424 12.292805 3.504601 22 C 2.313879 6.416327 7.924824 7.771261 4.749340 23 C 7.357386 5.200949 4.985931 14.373147 4.327580 24 C 2.447093 6.680370 8.640824 5.392371 5.469674 25 C 6.416079 1.323813 1.353091 11.770699 4.038211 26 C 3.732660 7.887005 9.767068 4.832300 6.770280 27 C 2.823595 6.444574 8.575411 4.834664 5.503632 28 C 4.867322 8.737870 10.700366 3.509382 7.860356 29 C 4.207655 7.456330 9.620812 3.511749 6.795071 30 C 5.060683 8.548534 10.636576 2.592396 7.874578 31 C 6.455770 9.677374 11.782377 1.163117 9.189404 32 H 3.327603 4.928401 5.928491 10.927492 2.141949 33 H 2.962235 2.713232 4.211473 9.347384 2.162823 34 H 3.982548 3.298021 3.918899 10.980866 2.202739 35 H 2.758506 5.284893 7.046360 9.259449 2.814435 36 H 4.038094 5.455704 6.747072 11.014368 2.760773 37 H 3.258837 6.373953 7.828260 10.149538 3.496716 38 H 3.740510 1.953307 4.042316 9.572339 1.929180 39 H 5.193234 3.523890 4.778982 11.347635 2.703758 40 H 7.570605 5.853344 5.242588 14.984720 4.725328 41 H 7.517231 5.192411 5.483858 13.818886 4.710510 42 H 6.371643 3.226844 2.152265 12.903545 3.902736 43 H 3.357240 7.251095 8.663003 7.742019 5.762913 44 H 7.132972 2.102479 2.148238 11.960902 4.873171 45 H 4.091743 8.321561 10.052676 5.636730 7.076930 46 H 2.444728 5.667353 7.853742 5.657752 4.703876 47 H 5.835236 9.704660 11.608570 3.487455 8.849229 48 H 4.841991 7.573404 9.788661 3.491753 7.115588 11 12 13 14 15 11 C 0.000000 12 C 2.547106 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068520 0.000000 15 C 1.502261 2.881078 3.850548 2.488145 0.000000 16 C 3.168111 3.068561 1.394853 3.851809 4.482292 17 C 3.550553 3.642474 1.395775 3.601659 4.884644 18 C 3.663710 4.373624 5.853218 4.278160 2.216762 19 C 4.447358 4.371851 2.449455 4.873498 5.823139 20 C 4.730511 4.799568 2.439733 4.669548 6.144467 21 C 4.799522 2.524810 3.397126 5.990147 5.388670 22 C 3.912754 4.485392 6.146255 4.781225 2.437354 23 C 5.070584 5.068841 2.795994 5.193449 6.515970 24 C 4.920836 5.486459 6.971302 5.317299 3.576347 25 C 5.569211 3.463472 4.003475 6.467331 6.133068 26 C 6.151740 6.646211 8.278811 6.580496 4.721862 27 C 5.191319 5.704666 6.952382 5.363937 4.109769 28 C 7.340063 7.765104 9.369779 7.652383 5.968857 29 C 6.552467 6.973229 8.216029 6.630078 5.495406 30 C 7.515825 7.910945 9.345825 7.677571 6.295675 31 C 8.889095 9.231019 10.638656 8.981222 7.706391 32 H 1.095297 2.815241 2.628974 2.157687 2.114854 33 H 2.845615 1.092639 3.454805 4.177579 2.610689 34 H 2.741912 1.088946 2.866479 4.219518 3.052863 35 H 2.160986 4.174180 3.533970 1.090877 2.732914 36 H 2.169506 4.237268 2.696323 1.093251 3.441287 37 H 2.165775 4.704276 4.012762 1.093144 2.734629 38 H 3.223606 2.413613 2.709337 3.775489 3.728414 39 H 3.728229 3.887081 2.129099 3.586932 4.898418 40 H 5.167063 5.049547 3.426738 5.665449 6.474271 41 H 5.611493 5.714216 3.426394 5.367362 6.999817 42 H 4.961068 2.863638 3.702401 6.235243 5.549637 43 H 4.950101 5.346893 7.144499 5.831235 3.498584 44 H 6.419989 4.446145 4.796309 7.181422 6.979363 45 H 6.339341 6.845326 8.564258 6.879401 4.850037 46 H 4.532373 5.080836 6.087455 4.612785 3.698053 47 H 8.283575 8.682822 10.364381 8.624613 6.868910 48 H 7.016635 7.394612 8.453149 6.966548 6.129112 16 17 18 19 20 16 C 0.000000 17 C 2.373783 0.000000 18 C 6.608739 6.747587 0.000000 19 C 1.385581 2.785608 7.972278 0.000000 20 C 2.760894 1.391687 8.091656 2.427681 0.000000 21 C 3.418188 4.103063 6.809798 4.130952 4.722910 22 C 6.634612 7.237747 1.373191 7.995884 8.515455 23 C 2.370772 2.388284 8.606833 1.388909 1.387969 24 C 7.866102 7.703992 1.467808 9.219242 9.080189 25 C 4.583468 4.098605 7.262493 5.181796 4.745922 26 C 9.093457 9.071743 2.508741 10.461120 10.444404 27 C 8.031941 7.449375 2.476685 9.332398 8.826362 28 C 10.276619 10.049841 3.777743 11.634799 11.433413 29 C 9.346401 8.606797 3.756700 10.627023 9.970114 30 C 10.394019 9.846145 4.267508 11.714314 11.222776 31 C 11.732652 11.054491 5.696759 13.036370 12.418705 32 H 2.754104 3.837002 4.316358 3.981995 4.808242 33 H 4.122629 4.470439 3.578349 5.447831 5.721385 34 H 2.913908 4.171446 4.667870 4.197610 5.168466 35 H 4.574490 3.812162 4.068037 5.598473 4.977194 36 H 3.397592 2.968706 5.339141 4.182340 3.826916 37 H 4.575665 4.603041 4.330650 5.541921 5.561465 38 H 3.983900 2.881593 4.847942 5.033947 4.193088 39 H 3.353243 1.084438 6.520219 3.869964 2.151084 40 H 2.154526 3.869361 8.638889 1.083796 3.413687 41 H 3.845356 2.167294 8.855335 3.403136 1.084567 42 H 3.321684 4.597432 7.073023 3.959612 5.097034 43 H 7.551604 8.273535 2.218442 8.904085 9.539432 44 H 5.464833 4.624636 7.983970 5.941397 5.158406 45 H 9.236155 9.481595 2.741123 10.608016 10.829781 46 H 7.248711 6.472838 2.661147 8.503910 7.839001 47 H 11.220522 11.088744 4.656950 12.588036 12.471321 48 H 9.671678 8.674393 4.626699 10.894557 10.001365 21 22 23 24 25 21 C 0.000000 22 C 6.830903 0.000000 23 C 4.712967 8.823589 0.000000 24 C 7.818117 2.537825 9.737701 0.000000 25 C 2.087147 7.641170 5.230752 7.970368 0.000000 26 C 8.919940 3.035040 11.051842 1.402921 9.145292 27 C 7.923314 3.766529 9.658380 1.403105 7.717725 28 C 9.957406 4.416209 12.139249 2.424540 9.969367 29 C 9.072224 4.950331 10.880108 2.424689 8.673055 30 C 10.029390 5.215546 12.065328 2.799978 9.757811 31 C 11.259716 6.621175 13.324544 4.229257 10.837065 32 H 4.794822 4.235885 4.841727 5.688579 5.922441 33 H 3.252364 3.764118 6.105016 4.580762 3.887729 34 H 2.648848 4.459136 5.152748 5.927729 4.131731 35 H 6.298041 4.864037 5.739801 4.855321 6.446920 36 H 5.964620 5.803991 4.337266 6.372018 6.411035 37 H 6.875159 4.702333 5.954267 5.378810 7.495197 38 H 3.676533 5.578225 5.086703 5.514820 3.138919 39 H 4.574345 7.202074 3.376877 7.304543 4.135088 40 H 4.612946 8.512976 2.163376 9.950796 5.907833 41 H 5.540615 9.384136 2.145529 9.744871 5.232624 42 H 1.080805 6.891284 4.799891 8.200853 3.147107 43 H 7.560199 1.081076 9.794797 2.946595 8.434247 44 H 3.132076 8.475687 5.778754 8.555208 1.081067 45 H 9.111620 2.745383 11.316573 2.163513 9.562170 46 H 7.258089 4.022668 8.734279 2.146586 6.942456 47 H 10.845696 5.084061 13.141083 3.409975 10.916956 48 H 9.366102 5.891506 11.014419 3.410213 8.734713 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812635 6.127962 8.077162 7.506243 8.384047 33 H 5.692787 4.836635 6.776249 6.072277 6.942378 34 H 6.976364 6.361818 8.189881 7.671546 8.499642 35 H 6.175531 4.653136 7.112694 5.833053 6.969406 36 H 7.657006 6.333563 8.709483 7.566428 8.673577 37 H 6.515689 5.584447 7.613314 6.829137 7.753763 38 H 6.857532 5.123457 7.696274 6.194163 7.411258 39 H 8.699356 6.870720 9.568415 7.934353 9.231993 40 H 11.136041 10.171215 12.359085 11.493727 12.526811 41 H 11.131782 9.360259 12.045738 10.422745 11.726786 42 H 9.237710 8.468689 10.358205 9.676448 10.560756 43 H 2.933853 4.309168 4.265561 5.311145 5.296189 44 H 9.732468 8.151847 10.447791 8.987527 10.109520 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395079 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254299 3.315314 0.000000 34 H 9.860541 2.586412 1.779276 0.000000 35 H 8.209480 3.061822 4.262395 4.716024 0.000000 36 H 9.948445 2.505694 4.735631 4.530750 1.776280 37 H 9.061024 2.487795 4.900105 4.856843 1.774645 38 H 8.573006 4.032777 2.551118 3.470925 3.471074 39 H 10.371392 4.285229 4.506255 4.628193 3.475867 40 H 13.875747 4.519558 6.127139 4.669935 6.483480 41 H 12.857398 5.783719 6.574139 6.173514 5.530238 42 H 11.839548 4.719923 3.649178 2.548086 6.703201 43 H 6.631099 5.175622 4.582826 5.225073 5.926543 44 H 11.093467 6.855916 4.776517 5.183203 7.044366 45 H 4.584412 6.847292 5.922182 7.009686 6.633327 46 H 4.601479 5.550355 4.326391 5.843857 3.811709 47 H 2.671109 8.960857 7.679268 9.041026 8.128120 48 H 2.673002 8.033459 6.550686 8.193981 6.060789 36 37 38 39 40 36 H 0.000000 37 H 1.775167 0.000000 38 H 3.968034 4.812841 0.000000 39 H 3.090791 4.641432 2.413442 0.000000 40 H 5.004408 6.210153 6.009131 4.953679 0.000000 41 H 4.483353 6.254673 4.749596 2.504938 4.301250 42 H 6.199539 7.012993 4.499673 5.237236 4.204086 43 H 6.850907 5.680135 6.555642 8.257520 9.354998 44 H 7.085534 8.241590 3.658950 4.495534 6.698003 45 H 7.966193 6.713348 7.401852 9.220406 11.195435 46 H 5.504428 4.984591 4.192156 5.839724 9.393588 47 H 9.695183 8.521366 8.735823 10.632245 13.276054 48 H 7.813665 7.251105 6.270398 7.896655 11.817922 41 42 43 44 45 41 H 0.000000 42 H 6.003696 0.000000 43 H 10.426753 7.554448 0.000000 44 H 5.440994 4.163721 9.271386 0.000000 45 H 11.588568 9.307954 2.291537 10.231643 0.000000 46 H 8.329014 7.866890 4.771095 7.348540 4.296628 47 H 13.103845 11.201818 4.726087 11.404269 2.462557 48 H 10.348276 10.060876 6.330383 8.927427 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864662 0.0631281 0.0603657 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3656265671 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3112826422 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= -0.000001 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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1350 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2771 1524. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000627 -0.000001622 -0.000000542 2 9 0.000000248 -0.000000298 0.000000436 3 9 -0.000000398 0.000000887 0.000000815 4 8 -0.000000090 0.000000515 0.000000184 5 7 0.000000036 -0.000000138 0.000000742 6 7 -0.000000176 -0.000000647 -0.000000545 7 7 0.000000147 0.000000446 0.000001446 8 7 0.000000517 0.000000300 0.000001764 9 7 -0.000000345 -0.000000202 -0.000001014 10 6 -0.000000273 0.000000420 0.000000200 11 6 0.000000239 -0.000000374 -0.000000262 12 6 0.000000267 -0.000000178 0.000000347 13 6 -0.000000179 0.000000225 0.000000590 14 6 -0.000000418 0.000000434 -0.000000400 15 6 -0.000000161 0.000000512 -0.000000684 16 6 0.000000261 0.000000196 0.000000199 17 6 -0.000000380 0.000000747 0.000000376 18 6 0.000000529 -0.000000868 -0.000000480 19 6 -0.000000369 0.000000303 0.000000340 20 6 -0.000000298 0.000000950 0.000000620 21 6 0.000000556 -0.000000323 0.000001352 22 6 -0.000000026 -0.000000196 -0.000000690 23 6 -0.000000025 0.000000689 0.000001037 24 6 0.000000013 -0.000000525 -0.000000866 25 6 0.000000272 0.000000006 0.000000976 26 6 0.000000179 -0.000000684 -0.000001052 27 6 -0.000000072 -0.000000061 -0.000000495 28 6 0.000000059 -0.000000656 -0.000001236 29 6 -0.000000219 0.000000078 -0.000000744 30 6 -0.000000207 -0.000000385 -0.000000762 31 6 0.000000141 -0.000000043 -0.000001195 32 1 0.000000008 -0.000000235 -0.000000297 33 1 0.000000232 -0.000000246 0.000000370 34 1 0.000000369 -0.000000473 0.000000404 35 1 -0.000000387 0.000000487 -0.000000616 36 1 -0.000000408 0.000000491 -0.000000478 37 1 -0.000000305 0.000000158 -0.000000996 38 1 -0.000000022 0.000000411 0.000000614 39 1 -0.000000461 0.000000891 0.000000473 40 1 0.000000144 0.000000137 0.000000689 41 1 -0.000000505 0.000001255 0.000000793 42 1 0.000000453 -0.000000469 0.000001213 43 1 0.000000436 -0.000001054 -0.000000878 44 1 0.000000055 0.000000602 0.000001742 45 1 0.000000329 -0.000001087 -0.000001081 46 1 -0.000000253 0.000000201 -0.000000561 47 1 0.000000186 -0.000000916 -0.000001231 48 1 -0.000000327 0.000000336 -0.000000618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001764 RMS 0.000000617 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 0.000000103 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 23 DE= 2.73D-11 DEPred=-2.37D-11 R=-1.15D+00 Trust test=-1.15D+00 RLast= 1.64D-04 DXMaxT set to 5.04D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00136 0.00303 0.00368 0.00497 0.00538 Eigenvalues --- 0.00827 0.01008 0.01285 0.01382 0.01517 Eigenvalues --- 0.01815 0.01853 0.01874 0.02045 0.02060 Eigenvalues --- 0.02122 0.02129 0.02162 0.02163 0.02168 Eigenvalues --- 0.02180 0.02193 0.02198 0.02204 0.02222 Eigenvalues --- 0.02227 0.02244 0.02253 0.02262 0.02274 Eigenvalues --- 0.02461 0.02499 0.02511 0.02812 0.03998 Eigenvalues --- 0.04617 0.04924 0.05069 0.05490 0.05652 Eigenvalues --- 0.05664 0.05700 0.05879 0.06571 0.06809 Eigenvalues --- 0.07414 0.07964 0.08336 0.09229 0.12469 Eigenvalues --- 0.14813 0.15247 0.15823 0.15904 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16062 0.16101 0.16301 0.16633 0.17263 Eigenvalues --- 0.17306 0.19407 0.20240 0.21969 0.22261 Eigenvalues --- 0.22673 0.22840 0.23441 0.23888 0.24114 Eigenvalues --- 0.24505 0.24667 0.24829 0.24988 0.25018 Eigenvalues --- 0.25174 0.25565 0.25866 0.26268 0.27615 Eigenvalues --- 0.28090 0.28921 0.29625 0.31059 0.31775 Eigenvalues --- 0.32830 0.33329 0.34234 0.34450 0.34460 Eigenvalues --- 0.34484 0.34583 0.34788 0.34890 0.35338 Eigenvalues --- 0.35353 0.35392 0.35463 0.35491 0.35536 Eigenvalues --- 0.35565 0.35893 0.35950 0.36058 0.36213 Eigenvalues --- 0.37002 0.41339 0.41593 0.42402 0.42743 Eigenvalues --- 0.42878 0.44670 0.45019 0.45393 0.45976 Eigenvalues --- 0.46483 0.46914 0.47229 0.47447 0.47780 Eigenvalues --- 0.48367 0.49067 0.49690 0.49936 0.52213 Eigenvalues --- 0.52834 0.53773 0.55228 0.56239 0.60729 Eigenvalues --- 0.64876 0.65397 1.26765 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.03574824D-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: 0.32297 0.67703 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002909 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 -0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 -0.00000 0.00000 2.65942 R6 1.84523 -0.00000 -0.00000 0.00000 0.00000 1.84523 R7 2.55202 -0.00000 -0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 -0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 -0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 -0.00000 -0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 0.00000 0.00000 -0.00000 0.00000 2.55697 R15 2.19797 -0.00000 -0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 -0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 -0.00000 0.00000 2.89452 R19 2.89061 -0.00000 -0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 -0.00000 -0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 -0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 -0.00000 0.00000 0.00000 2.06479 R23 2.05781 -0.00000 -0.00000 0.00000 0.00000 2.05781 R24 2.63589 -0.00000 -0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 -0.00000 -0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 -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 0.000187 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.603601D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748932 -1.664404 2.622766 2 9 0 -3.555852 -0.969126 1.768339 3 9 0 -6.961815 -0.892977 -1.449279 4 8 0 -0.770955 0.251587 -1.224669 5 7 0 -2.109155 1.983782 0.749139 6 7 0 1.548942 -1.080078 0.259549 7 7 0 -1.832913 2.689714 -0.368500 8 7 0 -3.694800 3.487540 0.625651 9 7 0 8.590526 0.980013 -1.725799 10 6 0 -1.492860 -0.226087 -0.115080 11 6 0 -0.877930 -1.596633 0.293740 12 6 0 -1.355124 0.789128 1.047524 13 6 0 -2.971501 -0.419450 -0.464914 14 6 0 -0.803470 -2.546287 -0.903097 15 6 0 0.481906 -1.425991 0.908977 16 6 0 -3.932427 -0.776904 0.480847 17 6 0 -3.422349 -0.231630 -1.772448 18 6 0 2.645808 -0.977212 1.082635 19 6 0 -5.275403 -0.941789 0.182412 20 6 0 -4.759814 -0.387371 -2.124193 21 6 0 -3.227273 2.461614 1.316810 22 6 0 2.399119 -1.256216 2.404359 23 6 0 -5.667106 -0.739840 -1.134726 24 6 0 3.931032 -0.573823 0.499594 25 6 0 -2.812036 3.580255 -0.395617 26 6 0 5.129825 -0.655464 1.223758 27 6 0 3.964124 -0.089733 -0.816942 28 6 0 6.329463 -0.255661 0.656735 29 6 0 5.158986 0.311290 -1.394560 30 6 0 6.349578 0.232054 -0.658452 31 6 0 7.584877 0.644234 -1.247507 32 1 0 -1.542634 -2.019852 1.054482 33 1 0 -0.300445 1.052190 1.158482 34 1 0 -1.726030 0.385126 1.988276 35 1 0 -0.126064 -2.143104 -1.657138 36 1 0 -1.792349 -2.676707 -1.350654 37 1 0 -0.432898 -3.524762 -0.586513 38 1 0 -0.969627 1.204756 -1.298571 39 1 0 -2.689635 0.037786 -2.525144 40 1 0 -5.988799 -1.215288 0.951098 41 1 0 -5.101281 -0.239684 -3.142954 42 1 0 -3.649744 2.040213 2.217963 43 1 0 3.081133 -1.233123 3.242840 44 1 0 -2.880750 4.322622 -1.178480 45 1 0 5.131361 -1.047012 2.236282 46 1 0 3.035144 -0.032113 -1.374378 47 1 0 7.254498 -0.322854 1.220370 48 1 0 5.179379 0.688093 -2.412236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443492 0.000000 3 F 8.753986 4.686091 0.000000 4 O 4.558929 4.266601 6.299779 0.000000 5 N 4.998840 3.442581 6.054510 2.947406 0.000000 6 N 2.562469 5.324254 8.682631 3.059110 4.796729 7 N 5.879791 4.574026 6.348967 2.793787 1.350469 8 N 7.090681 4.602925 5.845310 4.737504 2.188791 9 N 9.348452 12.788379 15.667159 9.403141 11.027967 10 C 3.819711 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120813 6.367645 2.394353 3.813486 12 C 3.595589 2.907617 6.363842 2.406879 1.443882 13 C 4.992525 2.372978 4.137125 2.422793 2.827205 14 C 3.952136 4.147241 6.399762 2.816480 4.995620 15 C 1.750776 4.153398 7.826522 2.989377 4.285522 16 C 5.224041 1.355136 3.593890 3.736507 3.319290 17 C 6.226583 3.619240 3.615195 2.750173 3.604293 18 C 2.538183 6.239458 9.936001 4.302078 5.611451 19 C 6.539887 2.339395 2.347080 4.867656 4.348019 20 C 7.383137 4.115795 2.357955 4.138648 4.572132 21 C 5.877053 3.475892 5.731609 4.168553 1.341924 22 C 1.713894 5.995716 10.129637 5.049028 5.793261 23 C 7.492604 3.596909 1.341143 4.996330 4.860666 24 C 3.977812 7.603907 11.070414 5.075733 6.564105 25 C 7.021224 5.092429 6.191984 3.991663 2.086440 26 C 4.708228 8.708383 12.385851 6.452654 7.719697 27 C 4.964739 8.000440 10.973658 4.764841 6.605815 28 C 6.082118 9.973171 13.472176 7.362942 8.731204 29 C 6.284174 9.359048 12.180602 5.932674 7.760061 30 C 6.762409 10.268870 13.382238 7.143037 8.752145 31 C 8.187733 11.653931 14.629080 8.365084 9.987755 32 H 2.799488 2.380475 6.075046 3.308996 4.055030 33 H 3.259633 3.880118 7.413362 2.557686 2.075297 34 H 3.275452 2.287055 6.392479 3.354552 2.058627 35 H 4.394582 4.987541 6.952231 2.517431 5.172428 36 H 4.823996 3.969117 5.469442 3.103872 5.121490 37 H 3.893215 4.672199 7.092067 3.844780 5.910826 38 H 5.153873 4.562922 6.350552 0.976455 2.469519 39 H 6.420450 4.494241 4.502813 2.327720 3.852894 40 H 6.956522 2.578315 2.610068 5.840512 5.032541 41 H 8.336567 5.200119 2.599406 4.761605 5.389342 42 H 5.765103 3.044192 5.746484 4.830976 2.129329 43 H 2.451460 6.803926 11.090197 6.082892 6.595916 44 H 7.966716 6.094433 6.628039 4.585488 3.127499 45 H 4.442547 8.700155 12.643259 6.964329 7.988891 46 H 4.885519 7.361786 10.034236 3.819593 5.919204 47 H 6.788877 10.843505 14.476036 8.409286 9.655083 48 H 7.107345 9.824858 12.281517 6.083365 8.049586 6 7 8 9 10 6 N 0.000000 7 N 5.103207 0.000000 8 N 6.963763 2.256432 0.000000 9 N 7.600624 10.649574 12.757204 0.000000 10 C 3.181542 2.946482 4.380439 10.282207 0.000000 11 C 2.481473 4.441094 5.821832 10.018448 1.556813 12 C 3.542377 2.417774 3.596316 10.326844 1.549607 13 C 4.625547 3.312488 4.120323 11.714470 1.531716 14 C 3.005887 5.362951 6.863230 10.067710 2.545497 15 C 1.296140 4.891765 6.455070 8.858929 2.527481 16 C 5.494206 4.140868 4.273513 12.836682 2.570995 17 C 5.437151 3.609934 4.433659 12.073915 2.543586 18 C 1.375197 5.967503 7.768279 6.859862 4.373475 19 C 6.826182 5.034089 4.723740 14.127937 3.861135 20 C 6.779563 4.595395 4.869377 13.426095 3.838689 21 C 6.039339 2.199213 1.322424 12.292802 3.504602 22 C 2.313879 6.416323 7.924826 7.771258 4.749341 23 C 7.357385 5.200959 4.985946 14.373147 4.327580 24 C 2.447093 6.680368 8.640826 5.392371 5.469675 25 C 6.416079 1.323813 1.353091 11.770687 4.038213 26 C 3.732656 7.887029 9.767099 4.832300 6.770289 27 C 2.823600 6.444537 8.575375 4.834664 5.503624 28 C 4.867320 8.737890 10.700391 3.509382 7.860364 29 C 4.207659 7.456296 9.620776 3.511749 6.795064 30 C 5.060684 8.548528 10.636571 2.592396 7.874578 31 C 6.455771 9.677366 11.782369 1.163117 9.189405 32 H 3.327603 4.928403 5.928498 10.927493 2.141949 33 H 2.962243 2.713230 4.211470 9.347388 2.162824 34 H 3.982557 3.298021 3.918900 10.980873 2.202739 35 H 2.758507 5.284889 7.046358 9.259456 2.814433 36 H 4.038094 5.455707 6.747077 11.014374 2.760774 37 H 3.258833 6.373953 7.828264 10.149539 3.496716 38 H 3.740507 1.953303 4.042314 9.572333 1.929180 39 H 5.193233 3.523891 4.778982 11.347633 2.703758 40 H 7.570605 5.853355 5.242608 14.984720 4.725327 41 H 7.517230 5.192417 5.483865 13.818884 4.710510 42 H 6.371652 3.226844 2.152265 12.903546 3.902737 43 H 3.357239 7.251087 8.663001 7.742012 5.762912 44 H 7.132971 2.102480 2.148238 11.960886 4.873173 45 H 4.091735 8.321606 10.052731 5.636731 7.076944 46 H 2.444738 5.667285 7.853676 5.657752 4.703858 47 H 5.835232 9.704695 11.608614 3.487455 8.849241 48 H 4.841997 7.573347 9.788601 3.491753 7.115577 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529643 3.903106 3.068517 0.000000 15 C 1.502261 2.881081 3.850548 2.488145 0.000000 16 C 3.168110 3.068562 1.394853 3.851804 4.482293 17 C 3.550554 3.642473 1.395775 3.601658 4.884644 18 C 3.663710 4.373631 5.853219 4.278159 2.216762 19 C 4.447357 4.371851 2.449455 4.873493 5.823140 20 C 4.730511 4.799568 2.439733 4.669545 6.144467 21 C 4.799526 2.524810 3.397130 5.990149 5.388674 22 C 3.912754 4.485395 6.146256 4.781226 2.437354 23 C 5.070584 5.068841 2.795994 5.193444 6.515971 24 C 4.920836 5.486466 6.971303 5.317298 3.576347 25 C 5.569214 3.463472 4.003482 6.467332 6.133067 26 C 6.151736 6.646237 8.278817 6.580480 4.721859 27 C 5.191324 5.704649 6.952376 5.363956 4.109771 28 C 7.340060 7.765126 9.369785 7.652371 5.968855 29 C 6.552471 6.973215 8.216024 6.630095 5.495408 30 C 7.515826 7.910949 9.345825 7.677573 6.295675 31 C 8.889096 9.231023 10.638656 8.981225 7.706391 32 H 1.095297 2.815241 2.628976 2.157687 2.114854 33 H 2.845615 1.092639 3.454805 4.177580 2.610691 34 H 2.741914 1.088946 2.866476 4.219519 3.052870 35 H 2.160986 4.174179 3.533964 1.090877 2.732915 36 H 2.169506 4.237267 2.696321 1.093251 3.441287 37 H 2.165775 4.704277 4.012762 1.093144 2.734629 38 H 3.223606 2.413610 2.709341 3.775490 3.728410 39 H 3.728231 3.887080 2.129099 3.586933 4.898418 40 H 5.167062 5.049547 3.426738 5.665442 6.474271 41 H 5.611494 5.714215 3.426394 5.367360 6.999817 42 H 4.961072 2.863639 3.702403 6.235245 5.549644 43 H 4.950102 5.346895 7.144500 5.831237 3.498585 44 H 6.419992 4.446146 4.796318 7.181423 6.979362 45 H 6.339332 6.845367 8.564267 6.879371 4.850031 46 H 4.532382 5.080797 6.087442 4.612823 3.698058 47 H 8.283570 8.682855 10.364389 8.624593 6.868907 48 H 7.016642 7.394584 8.453140 6.966577 6.129116 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608741 6.747587 0.000000 19 C 1.385581 2.785608 7.972280 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418198 4.103064 6.809805 4.130963 4.722913 22 C 6.634615 7.237747 1.373191 7.995886 8.515456 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866103 7.703991 1.467808 9.219243 9.080188 25 C 4.583481 4.098611 7.262493 5.181812 4.745932 26 C 9.093464 9.071746 2.508740 10.461127 10.444406 27 C 8.031935 7.449370 2.476685 9.332393 8.826357 28 C 10.276625 10.049843 3.777743 11.634805 11.433415 29 C 9.346396 8.606792 3.756700 10.627019 9.970109 30 C 10.394019 9.846144 4.267507 11.714314 11.222775 31 C 11.732653 11.054490 5.696758 13.036371 12.418703 32 H 2.754104 3.837005 4.316358 3.981996 4.808244 33 H 4.122629 4.470440 3.578357 5.447832 5.721386 34 H 2.913906 4.171443 4.667882 4.197607 5.168462 35 H 4.574483 3.812156 4.068039 5.598464 4.977186 36 H 3.397585 2.968706 5.339140 4.182332 3.826914 37 H 4.575663 4.603041 4.330646 5.541918 5.561464 38 H 3.983904 2.881598 4.847938 5.033952 4.193094 39 H 3.353242 1.084438 6.520219 3.869964 2.151084 40 H 2.154526 3.869361 8.638890 1.083796 3.413687 41 H 3.845355 2.167294 8.855334 3.403135 1.084567 42 H 3.321691 4.597430 7.073034 3.959618 5.097032 43 H 7.551607 8.273535 2.218441 8.904088 9.539433 44 H 5.464847 4.624645 7.983968 5.941415 5.158419 45 H 9.236167 9.481600 2.741121 10.608025 10.829783 46 H 7.248698 6.472827 2.661148 8.503900 7.838993 47 H 11.220532 11.088749 4.656949 12.588044 12.471325 48 H 9.671668 8.674385 4.626699 10.894549 10.001358 21 22 23 24 25 21 C 0.000000 22 C 6.830908 0.000000 23 C 4.712974 8.823591 0.000000 24 C 7.818123 2.537824 9.737701 0.000000 25 C 2.087147 7.641168 5.230767 7.970366 0.000000 26 C 8.919973 3.035042 11.051846 1.402920 9.145319 27 C 7.923285 3.766524 9.658375 1.403105 7.717685 28 C 9.957434 4.416210 12.139252 2.424540 9.969388 29 C 9.072196 4.950326 10.880104 2.424688 8.673016 30 C 10.029390 5.215543 12.065327 2.799978 9.757803 31 C 11.259715 6.621173 13.324543 4.229257 10.837054 32 H 4.794827 4.235885 4.841728 5.688578 5.922446 33 H 3.252363 3.764119 6.105016 4.580770 3.887728 34 H 2.648849 4.459145 5.152744 5.927740 4.131731 35 H 6.298040 4.864040 5.739793 4.855323 6.446916 36 H 5.964622 5.803992 4.337260 6.372019 6.411040 37 H 6.875163 4.702333 5.954265 5.378805 7.495199 38 H 3.676530 5.578219 5.086709 5.514816 3.138916 39 H 4.574343 7.202073 3.376877 7.304542 4.135088 40 H 4.612958 8.512979 2.163377 9.950798 5.907850 41 H 5.540615 9.384136 2.145529 9.744869 5.232632 42 H 1.080805 6.891294 4.799892 8.200863 3.147107 43 H 7.560202 1.081076 9.794799 2.946592 8.434240 44 H 3.132076 8.475683 5.778773 8.555202 1.081067 45 H 9.111676 2.745390 11.316578 2.163512 9.562220 46 H 7.258033 4.022662 8.734270 2.146586 6.942384 47 H 10.845740 5.084064 13.141088 3.409975 10.916995 48 H 9.366053 5.891500 11.014412 3.410213 8.734648 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812630 6.127966 8.077159 7.506247 8.384047 33 H 5.692818 4.836614 6.776276 6.072260 6.942383 34 H 6.976393 6.361807 8.189907 7.671536 8.499650 35 H 6.175517 4.653160 7.112684 5.833074 6.969411 36 H 7.656992 6.333582 8.709472 7.566446 8.673581 37 H 6.515661 5.584471 7.613292 6.829158 7.753762 38 H 6.857542 5.123433 7.696282 6.194142 7.411253 39 H 8.699358 6.870715 9.568417 7.934348 9.231991 40 H 11.136048 10.171210 12.359090 11.493722 12.526811 41 H 11.131782 9.360255 12.045738 10.422741 11.726784 42 H 9.237747 8.468666 10.358236 9.676426 10.560760 43 H 2.933858 4.309158 4.265562 5.311135 5.296183 44 H 9.732493 8.151803 10.447810 8.987482 10.109508 45 H 1.085595 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254303 3.315312 0.000000 34 H 9.860549 2.586412 1.779276 0.000000 35 H 8.209486 3.061822 4.262398 4.716025 0.000000 36 H 9.948450 2.505693 4.735632 4.530748 1.776280 37 H 9.061024 2.487797 4.900106 4.856846 1.774644 38 H 8.573001 4.032778 2.551116 3.470922 3.471072 39 H 10.371391 4.285232 4.506256 4.628190 3.475862 40 H 13.875748 4.519557 6.127139 4.669932 6.483472 41 H 12.857396 5.783722 6.574140 6.173511 5.530230 42 H 11.839551 4.719929 3.649177 2.548087 6.703200 43 H 6.631093 5.175623 4.582823 5.225081 5.926547 44 H 11.093452 6.855922 4.776515 5.183204 7.044362 45 H 4.584413 6.847283 5.922231 7.009731 6.633299 46 H 4.601479 5.550363 4.326344 5.843827 3.811755 47 H 2.671109 8.960851 7.679306 9.041061 8.128103 48 H 2.673002 8.033466 6.550654 8.193959 6.060823 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968039 4.812841 0.000000 39 H 3.090796 4.641433 2.413447 0.000000 40 H 5.004399 6.210150 6.009135 4.953679 0.000000 41 H 4.483352 6.254672 4.749602 2.504938 4.301250 42 H 6.199539 7.012998 4.499670 5.237231 4.204094 43 H 6.850908 5.680138 6.555633 8.257518 9.355002 44 H 7.085540 8.241592 3.658949 4.495537 6.698023 45 H 7.966165 6.713300 7.401872 9.220409 11.195444 46 H 5.504465 4.984640 4.192110 5.839713 9.393577 47 H 9.695165 8.521331 8.735839 10.632249 13.276063 48 H 7.813695 7.251142 6.270364 7.896647 11.817913 41 42 43 44 45 41 H 0.000000 42 H 6.003693 0.000000 43 H 10.426753 7.554456 0.000000 44 H 5.441007 4.163721 9.271377 0.000000 45 H 11.588568 9.308013 2.291557 10.231691 0.000000 46 H 8.329007 7.866841 4.771083 7.348463 4.296628 47 H 13.103846 11.201865 4.726092 11.404306 2.462558 48 H 10.348270 10.060835 6.330370 8.927354 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864656 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3650501672 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3107062755 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= 0.000001 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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2038. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2038. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1332 231. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000362 -0.000000854 -0.000000595 2 9 0.000000228 -0.000000267 0.000000273 3 9 -0.000000363 0.000000890 0.000000860 4 8 -0.000000109 0.000000442 0.000000236 5 7 0.000000159 0.000000013 0.000000962 6 7 -0.000000179 -0.000000230 -0.000000559 7 7 0.000000176 0.000000206 0.000001072 8 7 0.000000285 -0.000000012 0.000001696 9 7 -0.000000263 -0.000000155 -0.000001063 10 6 -0.000000142 0.000000148 0.000000194 11 6 -0.000000012 -0.000000075 -0.000000306 12 6 0.000000257 -0.000000267 0.000000437 13 6 -0.000000152 0.000000319 0.000000383 14 6 -0.000000345 0.000000332 -0.000000580 15 6 0.000000091 -0.000000240 -0.000000518 16 6 0.000000133 0.000000143 0.000000413 17 6 -0.000000258 0.000000737 0.000000550 18 6 0.000000139 -0.000000566 -0.000000672 19 6 -0.000000065 0.000000301 0.000000601 20 6 -0.000000345 0.000000948 0.000000643 21 6 0.000000459 -0.000000206 0.000001281 22 6 0.000000260 -0.000000850 -0.000000638 23 6 -0.000000163 0.000000718 0.000000755 24 6 0.000000119 -0.000000436 -0.000000768 25 6 0.000000317 0.000000302 0.000001434 26 6 0.000000205 -0.000000713 -0.000000983 27 6 -0.000000147 -0.000000064 -0.000000679 28 6 0.000000058 -0.000000648 -0.000001091 29 6 -0.000000137 0.000000025 -0.000000745 30 6 -0.000000083 -0.000000283 -0.000000937 31 6 -0.000000079 -0.000000162 -0.000001059 32 1 0.000000037 -0.000000210 -0.000000314 33 1 0.000000260 -0.000000311 0.000000360 34 1 0.000000372 -0.000000448 0.000000399 35 1 -0.000000414 0.000000464 -0.000000578 36 1 -0.000000381 0.000000500 -0.000000458 37 1 -0.000000327 0.000000186 -0.000000943 38 1 -0.000000095 0.000000417 0.000000525 39 1 -0.000000423 0.000000900 0.000000471 40 1 0.000000081 0.000000136 0.000000648 41 1 -0.000000520 0.000001257 0.000000770 42 1 0.000000525 -0.000000368 0.000001159 43 1 0.000000449 -0.000001155 -0.000000849 44 1 0.000000110 0.000000561 0.000001712 45 1 0.000000301 -0.000001019 -0.000001125 46 1 -0.000000235 0.000000167 -0.000000504 47 1 0.000000188 -0.000000881 -0.000001243 48 1 -0.000000337 0.000000310 -0.000000629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001712 RMS 0.000000589 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 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 24 DE= 1.96D-11 DEPred=-4.60D-11 R=-4.25D-01 Trust test=-4.25D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00123 0.00320 0.00371 0.00503 0.00538 Eigenvalues --- 0.00821 0.01006 0.01319 0.01375 0.01516 Eigenvalues --- 0.01815 0.01843 0.01877 0.02044 0.02060 Eigenvalues --- 0.02122 0.02129 0.02152 0.02164 0.02168 Eigenvalues --- 0.02176 0.02182 0.02197 0.02204 0.02214 Eigenvalues --- 0.02223 0.02244 0.02252 0.02258 0.02266 Eigenvalues --- 0.02458 0.02495 0.02511 0.02810 0.03998 Eigenvalues --- 0.04639 0.04923 0.05074 0.05508 0.05659 Eigenvalues --- 0.05670 0.05701 0.05884 0.06579 0.06769 Eigenvalues --- 0.07429 0.07953 0.08345 0.09230 0.12484 Eigenvalues --- 0.14827 0.15183 0.15845 0.15917 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16010 Eigenvalues --- 0.16064 0.16105 0.16318 0.16629 0.17237 Eigenvalues --- 0.17299 0.19373 0.20259 0.21947 0.22242 Eigenvalues --- 0.22636 0.22830 0.23455 0.23887 0.24132 Eigenvalues --- 0.24510 0.24719 0.24843 0.24994 0.25025 Eigenvalues --- 0.25174 0.25591 0.25868 0.26270 0.27577 Eigenvalues --- 0.28128 0.28936 0.29615 0.31146 0.31793 Eigenvalues --- 0.32830 0.33333 0.34229 0.34450 0.34461 Eigenvalues --- 0.34491 0.34588 0.34775 0.34898 0.35338 Eigenvalues --- 0.35355 0.35396 0.35463 0.35495 0.35539 Eigenvalues --- 0.35563 0.35894 0.35951 0.36036 0.36212 Eigenvalues --- 0.36994 0.41340 0.41586 0.42400 0.42746 Eigenvalues --- 0.42878 0.44654 0.45037 0.45385 0.45957 Eigenvalues --- 0.46484 0.46919 0.47238 0.47457 0.47744 Eigenvalues --- 0.48397 0.49038 0.49669 0.50021 0.52209 Eigenvalues --- 0.52815 0.53786 0.55321 0.56238 0.60721 Eigenvalues --- 0.64939 0.65620 1.26818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-7.03741680D-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: 0.86796 0.13204 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 -0.00000 0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 -0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 -0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 0.00000 -0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 -0.00000 0.00000 0.00000 2.65942 R6 1.84523 -0.00000 -0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 -0.00000 0.00000 2.55202 R8 2.72854 -0.00000 -0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 -0.00000 0.00000 0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 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3.13976 0.00000 -0.00000 0.00000 0.00000 3.13976 D97 3.13924 0.00000 -0.00000 0.00000 0.00000 3.13924 D98 -0.00291 0.00000 -0.00000 0.00000 0.00000 -0.00291 D99 -0.00158 0.00000 -0.00000 -0.00000 -0.00000 -0.00158 D100 3.13945 0.00000 -0.00000 -0.00000 -0.00000 3.13945 D101 -3.12983 -0.00000 -0.00000 -0.00000 -0.00000 -3.12983 D102 0.02595 -0.00000 -0.00000 -0.00000 -0.00000 0.02595 D103 0.00896 0.00000 -0.00000 -0.00000 -0.00000 0.00896 D104 -3.11844 0.00000 -0.00000 0.00000 -0.00000 -3.11844 D105 3.13140 0.00000 0.00000 0.00000 0.00000 3.13140 D106 -0.00692 0.00000 0.00000 0.00000 0.00000 -0.00692 D107 -0.00746 0.00000 0.00000 0.00000 0.00000 -0.00746 D108 3.13740 -0.00000 0.00000 -0.00000 0.00000 3.13740 D109 -0.00434 -0.00000 0.00000 -0.00000 0.00000 -0.00434 D110 -3.13922 -0.00000 -0.00000 0.00000 0.00000 -3.13922 D111 3.12324 -0.00000 0.00000 -0.00000 0.00000 3.12324 D112 -0.01164 -0.00000 0.00000 -0.00000 0.00000 -0.01164 D113 0.00137 -0.00000 -0.00000 0.00000 -0.00000 0.00137 D114 -3.13818 -0.00000 -0.00000 -0.00000 -0.00000 -3.13818 D115 3.13963 0.00000 -0.00000 0.00000 0.00000 3.13963 D116 0.00007 0.00000 -0.00000 0.00000 -0.00000 0.00007 D117 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D119 3.13304 -0.00000 0.00000 -0.00000 0.00000 3.13304 D120 -0.00560 0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00336 0.00000 -0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 -0.00000 0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.716119D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664398 2.622767 2 9 0 -3.555853 -0.969133 1.768335 3 9 0 -6.961812 -0.892982 -1.449288 4 8 0 -0.770954 0.251595 -1.224664 5 7 0 -2.109162 1.983782 0.749146 6 7 0 1.548944 -1.080076 0.259549 7 7 0 -1.832920 2.689717 -0.368492 8 7 0 -3.694810 3.487536 0.625658 9 7 0 8.590531 0.979996 -1.725806 10 6 0 -1.492861 -0.226083 -0.115078 11 6 0 -0.877929 -1.596628 0.293740 12 6 0 -1.355128 0.789129 1.047529 13 6 0 -2.971501 -0.419448 -0.464914 14 6 0 -0.803467 -2.546281 -0.903098 15 6 0 0.481907 -1.425986 0.908977 16 6 0 -3.932427 -0.776907 0.480844 17 6 0 -3.422347 -0.231625 -1.772449 18 6 0 2.645810 -0.977209 1.082635 19 6 0 -5.275402 -0.941794 0.182406 20 6 0 -4.759811 -0.387369 -2.124196 21 6 0 -3.227281 2.461610 1.316816 22 6 0 2.399119 -1.256208 2.404360 23 6 0 -5.667104 -0.739842 -1.134732 24 6 0 3.931034 -0.573823 0.499593 25 6 0 -2.812046 3.580255 -0.395608 26 6 0 5.129826 -0.655455 1.223761 27 6 0 3.964128 -0.089746 -0.816948 28 6 0 6.329465 -0.255656 0.656735 29 6 0 5.158991 0.311273 -1.394567 30 6 0 6.349582 0.232045 -0.658456 31 6 0 7.584882 0.644221 -1.247513 32 1 0 -1.542633 -2.019850 1.054482 33 1 0 -0.300450 1.052193 1.158490 34 1 0 -1.726034 0.385124 1.988280 35 1 0 -0.126062 -2.143096 -1.657139 36 1 0 -1.792346 -2.676702 -1.350656 37 1 0 -0.432894 -3.524756 -0.586516 38 1 0 -0.969628 1.204764 -1.298563 39 1 0 -2.689632 0.037795 -2.525143 40 1 0 -5.988799 -1.215298 0.951090 41 1 0 -5.101276 -0.239679 -3.142958 42 1 0 -3.649753 2.040206 2.217968 43 1 0 3.081133 -1.233113 3.242841 44 1 0 -2.880761 4.322624 -1.178470 45 1 0 5.131361 -1.046992 2.236289 46 1 0 3.035150 -0.032134 -1.374386 47 1 0 7.254498 -0.322842 1.220373 48 1 0 5.179386 0.688065 -2.412247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443493 0.000000 3 F 8.753987 4.686091 0.000000 4 O 4.558926 4.266601 6.299780 0.000000 5 N 4.998838 3.442582 6.054510 2.947405 0.000000 6 N 2.562469 5.324256 8.682631 3.059111 4.796735 7 N 5.879788 4.574026 6.348967 2.793786 1.350469 8 N 7.090678 4.602925 5.845309 4.737504 2.188791 9 N 9.348452 12.788384 15.667159 9.403144 11.027983 10 C 3.819709 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367645 2.394353 3.813485 12 C 3.595586 2.907617 6.363842 2.406878 1.443882 13 C 4.992525 2.372978 4.137125 2.422793 2.827205 14 C 3.952137 4.147237 6.399759 2.816482 4.995620 15 C 1.750776 4.153398 7.826522 2.989375 4.285523 16 C 5.224042 1.355136 3.593891 3.736507 3.319290 17 C 6.226583 3.619240 3.615195 2.750174 3.604293 18 C 2.538183 6.239461 9.936001 4.302076 5.611456 19 C 6.539888 2.339395 2.347080 4.867657 4.348019 20 C 7.383137 4.115794 2.357955 4.138649 4.572132 21 C 5.877051 3.475892 5.731609 4.168553 1.341924 22 C 1.713894 5.995718 10.129638 5.049024 5.793260 23 C 7.492605 3.596909 1.341143 4.996331 4.860666 24 C 3.977812 7.603910 11.070415 5.075733 6.564114 25 C 7.021220 5.092429 6.191982 3.991662 2.086440 26 C 4.708228 8.708386 12.385851 6.452652 7.719701 27 C 4.964740 8.000445 10.973659 4.764844 6.605832 28 C 6.082118 9.973174 13.472177 7.362941 8.731211 29 C 6.284175 9.359054 12.180602 5.932678 7.760080 30 C 6.762410 10.268875 13.382238 7.143038 8.752158 31 C 8.187733 11.653936 14.629080 8.365086 9.987770 32 H 2.799489 2.380473 6.075047 3.308996 4.055029 33 H 3.259629 3.880118 7.413362 2.557685 2.075297 34 H 3.275451 2.287056 6.392479 3.354552 2.058627 35 H 4.394583 4.987538 6.952227 2.517433 5.172429 36 H 4.823997 3.969112 5.469438 3.103875 5.121489 37 H 3.893217 4.672195 7.092064 3.844781 5.910825 38 H 5.153869 4.562922 6.350553 0.976454 2.469519 39 H 6.420449 4.494241 4.502813 2.327721 3.852893 40 H 6.956524 2.578316 2.610068 5.840512 5.032542 41 H 8.336567 5.200119 2.599406 4.761606 5.389341 42 H 5.765101 3.044193 5.746485 4.830976 2.129329 43 H 2.451459 6.803928 11.090198 6.082888 6.595914 44 H 7.966712 6.094432 6.628036 4.585487 3.127499 45 H 4.442547 8.700156 12.643259 6.964326 7.988889 46 H 4.885520 7.361792 10.034237 3.819600 5.919227 47 H 6.788877 10.843507 14.476036 8.409284 9.655087 48 H 7.107345 9.824865 12.281518 6.083371 8.049610 6 7 8 9 10 6 N 0.000000 7 N 5.103212 0.000000 8 N 6.963768 2.256432 0.000000 9 N 7.600624 10.649590 12.757224 0.000000 10 C 3.181544 2.946481 4.380438 10.282211 0.000000 11 C 2.481472 4.441094 5.821831 10.018447 1.556813 12 C 3.542383 2.417774 3.596316 10.326856 1.549607 13 C 4.625548 3.312487 4.120322 11.714473 1.531716 14 C 3.005885 5.362951 6.863228 10.067705 2.545497 15 C 1.296140 4.891765 6.455071 8.858929 2.527481 16 C 5.494207 4.140868 4.273512 12.836686 2.570995 17 C 5.437152 3.609933 4.433657 12.073916 2.543586 18 C 1.375197 5.967506 7.768284 6.859862 4.373477 19 C 6.826183 5.034089 4.723739 14.127939 3.861135 20 C 6.779562 4.595394 4.869375 13.426095 3.838689 21 C 6.039345 2.199213 1.322424 12.292820 3.504602 22 C 2.313879 6.416322 7.924826 7.771259 4.749340 23 C 7.357385 5.200958 4.985944 14.373147 4.327580 24 C 2.447093 6.680376 8.640835 5.392371 5.469678 25 C 6.416085 1.323813 1.353091 11.770707 4.038212 26 C 3.732657 7.887032 9.767103 4.832300 6.770290 27 C 2.823599 6.444555 8.575395 4.834664 5.503629 28 C 4.867320 8.737896 10.700399 3.509382 7.860365 29 C 4.207658 7.456315 9.620798 3.511749 6.795070 30 C 5.060684 8.548541 10.636587 2.592396 7.874582 31 C 6.455771 9.677382 11.782388 1.163117 9.189409 32 H 3.327603 4.928402 5.928496 10.927492 2.141949 33 H 2.962250 2.713230 4.211470 9.347402 2.162824 34 H 3.982563 3.298021 3.918900 10.980885 2.202739 35 H 2.758505 5.284890 7.046357 9.259450 2.814433 36 H 4.038093 5.455707 6.747074 11.014369 2.760774 37 H 3.258829 6.373953 7.828263 10.149530 3.496716 38 H 3.740509 1.953303 4.042313 9.572340 1.929180 39 H 5.193233 3.523889 4.778980 11.347633 2.703758 40 H 7.570606 5.853355 5.242607 14.984724 4.725327 41 H 7.517230 5.192416 5.483862 13.818883 4.710510 42 H 6.371658 3.226844 2.152265 12.903564 3.902737 43 H 3.357239 7.251085 8.663000 7.742014 5.762911 44 H 7.132976 2.102480 2.148238 11.960906 4.873172 45 H 4.091736 8.321603 10.052729 5.636731 7.076943 46 H 2.444736 5.667309 7.853701 5.657753 4.703866 47 H 5.835232 9.704698 11.608618 3.487455 8.849241 48 H 4.841996 7.573373 9.788629 3.491753 7.115583 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851801 4.482293 17 C 3.550555 3.642473 1.395775 3.601657 4.884644 18 C 3.663710 4.373636 5.853220 4.278158 2.216762 19 C 4.447356 4.371851 2.449455 4.873489 5.823140 20 C 4.730511 4.799568 2.439733 4.669543 6.144467 21 C 4.799525 2.524810 3.397129 5.990147 5.388675 22 C 3.912754 4.485395 6.146256 4.781227 2.437355 23 C 5.070583 5.068841 2.795994 5.193441 6.515971 24 C 4.920836 5.486473 6.971305 5.317296 3.576347 25 C 5.569213 3.463472 4.003480 6.467331 6.133068 26 C 6.151737 6.646241 8.278818 6.580481 4.721860 27 C 5.191323 5.704663 6.952379 5.363949 4.109771 28 C 7.340061 7.765131 9.369786 7.652370 5.968855 29 C 6.552470 6.973229 8.216027 6.630088 5.495407 30 C 7.515825 7.910960 9.345827 7.677569 6.295675 31 C 8.889096 9.231034 10.638659 8.981221 7.706391 32 H 1.095297 2.815239 2.628976 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741914 1.088946 2.866476 4.219518 3.052871 35 H 2.160986 4.174180 3.533962 1.090877 2.732915 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709341 3.775491 3.728409 39 H 3.728232 3.887080 2.129099 3.586934 4.898418 40 H 5.167061 5.049547 3.426738 5.665438 6.474272 41 H 5.611494 5.714215 3.426394 5.367359 6.999817 42 H 4.961071 2.863638 3.702402 6.235243 5.549646 43 H 4.950101 5.346893 7.144499 5.831238 3.498585 44 H 6.419991 4.446146 4.796315 7.181422 6.979362 45 H 6.339334 6.845365 8.564267 6.879375 4.850032 46 H 4.532380 5.080816 6.087446 4.612812 3.698057 47 H 8.283571 8.682858 10.364390 8.624594 6.868907 48 H 7.016641 7.394602 8.453144 6.966567 6.129115 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785608 7.972281 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418198 4.103063 6.809810 4.130962 4.722911 22 C 6.634616 7.237746 1.373191 7.995887 8.515455 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866106 7.703992 1.467808 9.219245 9.080188 25 C 4.583479 4.098608 7.262497 5.181810 4.745929 26 C 9.093466 9.071746 2.508741 10.461128 10.444405 27 C 8.031938 7.449371 2.476685 9.332396 8.826357 28 C 10.276627 10.049843 3.777743 11.634806 11.433414 29 C 9.346400 8.606793 3.756700 10.627021 9.970109 30 C 10.394022 9.846145 4.267508 11.714316 11.222775 31 C 11.732656 11.054490 5.696758 13.036373 12.418703 32 H 2.754104 3.837006 4.316358 3.981996 4.808246 33 H 4.122629 4.470439 3.578362 5.447832 5.721386 34 H 2.913907 4.171443 4.667887 4.197607 5.168462 35 H 4.574479 3.812154 4.068038 5.598460 4.977183 36 H 3.397581 2.968706 5.339139 4.182327 3.826912 37 H 4.575660 4.603040 4.330644 5.541915 5.561463 38 H 3.983904 2.881599 4.847938 5.033953 4.193094 39 H 3.353242 1.084438 6.520218 3.869964 2.151084 40 H 2.154526 3.869361 8.638892 1.083796 3.413687 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321691 4.597429 7.073040 3.959618 5.097032 43 H 7.551608 8.273534 2.218441 8.904089 9.539432 44 H 5.464846 4.624641 7.983972 5.941413 5.158416 45 H 9.236167 9.481599 2.741122 10.608026 10.829783 46 H 7.248703 6.472829 2.661148 8.503903 7.838993 47 H 11.220534 11.088748 4.656949 12.588045 12.471324 48 H 9.671673 8.674387 4.626699 10.894552 10.001358 21 22 23 24 25 21 C 0.000000 22 C 6.830908 0.000000 23 C 4.712974 8.823591 0.000000 24 C 7.818132 2.537824 9.737701 0.000000 25 C 2.087147 7.641167 5.230764 7.970375 0.000000 26 C 8.919978 3.035042 11.051846 1.402920 9.145322 27 C 7.923303 3.766525 9.658376 1.403105 7.717705 28 C 9.957441 4.416210 12.139252 2.424540 9.969396 29 C 9.072217 4.950327 10.880105 2.424689 8.673038 30 C 10.029405 5.215544 12.065328 2.799978 9.757818 31 C 11.259732 6.621174 13.324544 4.229257 10.837072 32 H 4.794825 4.235886 4.841729 5.688578 5.922444 33 H 3.252363 3.764118 6.105016 4.580779 3.887728 34 H 2.648849 4.459146 5.152745 5.927748 4.131731 35 H 6.298039 4.864040 5.739789 4.855321 6.446915 36 H 5.964620 5.803992 4.337256 6.372017 6.411038 37 H 6.875162 4.702334 5.954262 5.378801 7.495197 38 H 3.676530 5.578215 5.086709 5.514819 3.138915 39 H 4.574342 7.202072 3.376877 7.304541 4.135085 40 H 4.612959 8.512980 2.163377 9.950800 5.907849 41 H 5.540614 9.384135 2.145529 9.744868 5.232629 42 H 1.080805 6.891295 4.799892 8.200872 3.147107 43 H 7.560201 1.081076 9.794800 2.946592 8.434238 44 H 3.132076 8.475681 5.778770 8.555211 1.081067 45 H 9.111675 2.745389 11.316579 2.163512 9.562217 46 H 7.258056 4.022663 8.734272 2.146586 6.942410 47 H 10.845745 5.084064 13.141088 3.409975 10.916999 48 H 9.366079 5.891501 11.014413 3.410213 8.734677 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812631 6.127966 8.077159 7.506246 8.384047 33 H 5.692822 4.836632 6.776282 6.072278 6.942396 34 H 6.976397 6.361820 8.189913 7.671550 8.499660 35 H 6.175518 4.653152 7.112684 5.833066 6.969407 36 H 7.656992 6.333575 8.709472 7.566439 8.673577 37 H 6.515662 5.584459 7.613290 6.829146 7.753754 38 H 6.857541 5.123442 7.696283 6.194151 7.411258 39 H 8.699357 6.870715 9.568415 7.934348 9.231990 40 H 11.136049 10.171213 12.359093 11.493726 12.526814 41 H 11.131781 9.360254 12.045736 10.422739 11.726782 42 H 9.237752 8.468683 10.358244 9.676445 10.560775 43 H 2.933858 4.309159 4.265563 5.311137 5.296184 44 H 9.732496 8.151822 10.447817 8.987505 10.109524 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395080 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254317 3.315311 0.000000 34 H 9.860560 2.586410 1.779276 0.000000 35 H 8.209481 3.061822 4.262400 4.716025 0.000000 36 H 9.948446 2.505693 4.735633 4.530747 1.776280 37 H 9.061016 2.487797 4.900107 4.856846 1.774644 38 H 8.573007 4.032777 2.551115 3.470922 3.471073 39 H 10.371390 4.285234 4.506256 4.628191 3.475861 40 H 13.875751 4.519556 6.127139 4.669933 6.483467 41 H 12.857395 5.783723 6.574140 6.173511 5.530227 42 H 11.839567 4.719927 3.649177 2.548087 6.703199 43 H 6.631095 5.175623 4.582821 5.225081 5.926548 44 H 11.093470 6.855920 4.776515 5.183204 7.044361 45 H 4.584413 6.847285 5.922229 7.009731 6.633304 46 H 4.601479 5.550361 4.326367 5.843843 3.811742 47 H 2.671109 8.960852 7.679310 9.041065 8.128104 48 H 2.673002 8.033464 6.550676 8.193976 6.060812 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968042 4.812842 0.000000 39 H 3.090798 4.641434 2.413448 0.000000 40 H 5.004393 6.210145 6.009136 4.953679 0.000000 41 H 4.483352 6.254672 4.749602 2.504938 4.301250 42 H 6.199537 7.012996 4.499670 5.237231 4.204095 43 H 6.850909 5.680139 6.555628 8.257516 9.355004 44 H 7.085538 8.241591 3.658948 4.495533 6.698022 45 H 7.966168 6.713305 7.401868 9.220408 11.195446 46 H 5.504455 4.984624 4.192125 5.839714 9.393581 47 H 9.695166 8.521332 8.735838 10.632247 13.276065 48 H 7.813685 7.251127 6.270378 7.896648 11.817917 41 42 43 44 45 41 H 0.000000 42 H 6.003692 0.000000 43 H 10.426752 7.554456 0.000000 44 H 5.441003 4.163721 9.271374 0.000000 45 H 11.588568 9.308012 2.291555 10.231688 0.000000 46 H 8.329006 7.866863 4.771085 7.348489 4.296628 47 H 13.103844 11.201870 4.726092 11.404309 2.462558 48 H 10.348269 10.060859 6.330372 8.927384 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3648806730 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3105367766 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2390. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3617 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2390. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2329 1715. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000248 -0.000000647 -0.000000497 2 9 0.000000186 -0.000000239 0.000000268 3 9 -0.000000405 0.000000892 0.000000850 4 8 -0.000000216 0.000000316 0.000000224 5 7 0.000000045 -0.000000016 0.000001277 6 7 -0.000000315 -0.000000235 -0.000000431 7 7 0.000000182 0.000000100 0.000000908 8 7 0.000000349 -0.000000184 0.000001711 9 7 -0.000000371 -0.000000179 -0.000001009 10 6 -0.000000117 0.000000107 0.000000214 11 6 -0.000000007 -0.000000107 -0.000000274 12 6 0.000000287 -0.000000319 0.000000420 13 6 -0.000000170 0.000000335 0.000000336 14 6 -0.000000337 0.000000355 -0.000000589 15 6 0.000000321 -0.000000348 -0.000000721 16 6 0.000000214 0.000000153 0.000000404 17 6 -0.000000189 0.000000736 0.000000635 18 6 0.000000017 -0.000000401 -0.000000789 19 6 -0.000000058 0.000000303 0.000000639 20 6 -0.000000303 0.000000956 0.000000595 21 6 0.000000463 -0.000000088 0.000001121 22 6 0.000000342 -0.000001075 -0.000000646 23 6 -0.000000177 0.000000713 0.000000795 24 6 0.000000183 -0.000000442 -0.000000708 25 6 0.000000219 0.000000555 0.000001555 26 6 0.000000170 -0.000000742 -0.000001005 27 6 -0.000000219 -0.000000053 -0.000000676 28 6 -0.000000002 -0.000000743 -0.000000932 29 6 -0.000000287 0.000000049 -0.000000818 30 6 -0.000000189 -0.000000316 -0.000000853 31 6 0.000000333 -0.000000032 -0.000001263 32 1 0.000000058 -0.000000215 -0.000000324 33 1 0.000000288 -0.000000300 0.000000372 34 1 0.000000368 -0.000000424 0.000000375 35 1 -0.000000427 0.000000452 -0.000000563 36 1 -0.000000377 0.000000490 -0.000000461 37 1 -0.000000327 0.000000189 -0.000000952 38 1 -0.000000099 0.000000451 0.000000501 39 1 -0.000000404 0.000000908 0.000000453 40 1 0.000000077 0.000000140 0.000000647 41 1 -0.000000534 0.000001255 0.000000750 42 1 0.000000570 -0.000000339 0.000001098 43 1 0.000000497 -0.000001174 -0.000000814 44 1 0.000000120 0.000000544 0.000001709 45 1 0.000000300 -0.000001038 -0.000001130 46 1 -0.000000226 0.000000189 -0.000000487 47 1 0.000000240 -0.000000891 -0.000001246 48 1 -0.000000323 0.000000359 -0.000000670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001711 RMS 0.000000597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000059 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 25 DE= -3.82D-11 DEPred=-1.72D-12 R= 2.23D+01 Trust test= 2.23D+01 RLast= 2.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00155 0.00297 0.00370 0.00484 0.00543 Eigenvalues --- 0.00832 0.01004 0.01302 0.01369 0.01516 Eigenvalues --- 0.01815 0.01848 0.01875 0.02044 0.02060 Eigenvalues --- 0.02122 0.02129 0.02143 0.02163 0.02170 Eigenvalues --- 0.02177 0.02180 0.02197 0.02203 0.02212 Eigenvalues --- 0.02223 0.02244 0.02252 0.02257 0.02266 Eigenvalues --- 0.02459 0.02489 0.02511 0.02812 0.03999 Eigenvalues --- 0.04624 0.04925 0.05072 0.05501 0.05657 Eigenvalues --- 0.05669 0.05701 0.05880 0.06571 0.06792 Eigenvalues --- 0.07413 0.07954 0.08334 0.09230 0.12471 Eigenvalues --- 0.14821 0.15201 0.15846 0.15906 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16009 Eigenvalues --- 0.16064 0.16105 0.16298 0.16637 0.17249 Eigenvalues --- 0.17281 0.19390 0.20256 0.21939 0.22236 Eigenvalues --- 0.22655 0.22808 0.23443 0.23902 0.24105 Eigenvalues --- 0.24520 0.24686 0.24832 0.24999 0.25021 Eigenvalues --- 0.25172 0.25605 0.25866 0.26285 0.27538 Eigenvalues --- 0.28130 0.28933 0.29606 0.31180 0.31762 Eigenvalues --- 0.32820 0.33297 0.34238 0.34450 0.34462 Eigenvalues --- 0.34495 0.34593 0.34764 0.34903 0.35338 Eigenvalues --- 0.35355 0.35398 0.35460 0.35498 0.35537 Eigenvalues --- 0.35560 0.35896 0.35938 0.36009 0.36195 Eigenvalues --- 0.36988 0.41360 0.41607 0.42416 0.42766 Eigenvalues --- 0.42857 0.44623 0.45011 0.45370 0.45921 Eigenvalues --- 0.46484 0.46935 0.47184 0.47466 0.47693 Eigenvalues --- 0.48387 0.49037 0.49655 0.50063 0.52247 Eigenvalues --- 0.52804 0.53783 0.55268 0.56244 0.60677 Eigenvalues --- 0.64990 0.65610 1.26846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-4.87324437D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.54904764D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004092 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 -0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 -0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 -0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 -0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59496 0.00000 0.00000 -0.00000 -0.00000 2.59496 R33 2.77375 0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 -0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 -0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A4 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 -0.00000 0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 -0.00000 0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 -0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88471 A21 1.91835 0.00000 0.00000 0.00000 0.00000 1.91835 A22 1.90272 -0.00000 0.00000 -0.00000 -0.00000 1.90272 A23 1.88349 -0.00000 0.00000 -0.00000 -0.00000 1.88349 A24 1.89623 -0.00000 0.00000 0.00000 0.00000 1.89623 A25 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90749 0.00000 0.00000 -0.00000 -0.00000 1.90749 A27 2.14424 -0.00000 0.00000 0.00000 0.00000 2.14424 A28 2.10457 -0.00000 0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 0.00000 0.00000 0.00000 0.00000 2.03435 A30 1.91942 0.00000 0.00000 -0.00000 -0.00000 1.91942 A31 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A32 1.92369 0.00000 0.00000 0.00000 0.00000 1.92369 A33 1.89949 -0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89706 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89485 -0.00000 0.00000 -0.00000 -0.00000 1.89485 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A38 2.17768 0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04553 -0.00000 0.00000 -0.00000 -0.00000 2.04553 A41 2.15577 0.00000 0.00000 0.00000 0.00000 2.15578 A42 2.13192 0.00000 0.00000 -0.00000 -0.00000 2.13192 A43 2.05488 0.00000 0.00000 -0.00000 -0.00000 2.05488 A44 2.09637 -0.00000 0.00000 0.00000 0.00000 2.09637 A45 2.00160 0.00000 0.00000 0.00000 0.00000 2.00160 A46 2.07282 0.00000 0.00000 0.00000 0.00000 2.07282 A47 2.20865 -0.00000 0.00000 -0.00000 -0.00000 2.20865 A48 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 A49 2.11211 0.00000 0.00000 -0.00000 -0.00000 2.11211 A50 2.12194 0.00000 0.00000 0.00000 0.00000 2.12194 A51 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12322 0.00000 0.00000 0.00000 0.00000 2.12322 A53 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 1.92807 0.00000 0.00000 0.00000 0.00000 1.92807 A55 2.14073 -0.00000 0.00000 -0.00000 -0.00000 2.14072 A56 2.21437 -0.00000 0.00000 -0.00000 -0.00000 2.21437 A57 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A58 2.11025 0.00000 0.00000 0.00000 0.00000 2.11025 A59 2.25088 0.00000 0.00000 -0.00000 -0.00000 2.25087 A60 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08615 -0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 -0.00000 0.00000 0.00000 0.00000 2.12777 A63 2.12607 -0.00000 0.00000 -0.00000 -0.00000 2.12607 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.07631 0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 -0.00000 0.00000 -0.00000 -0.00000 2.00532 A67 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A68 2.15574 0.00000 0.00000 -0.00000 -0.00000 2.15574 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 -0.00000 0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 -0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 0.00000 0.00000 0.00000 0.00000 2.10427 A75 2.09013 0.00000 0.00000 -0.00000 -0.00000 2.09013 A76 2.10304 0.00000 0.00000 0.00000 0.00000 2.10304 A77 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08999 A78 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A79 2.10278 0.00000 0.00000 0.00000 0.00000 2.10278 A80 2.08972 0.00000 0.00000 -0.00000 -0.00000 2.08972 A81 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A82 2.09328 0.00000 0.00000 -0.00000 -0.00000 2.09328 A83 2.09586 0.00000 0.00000 -0.00000 -0.00000 2.09586 A84 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D1 0.00526 -0.00000 0.00000 -0.00001 -0.00001 0.00525 D2 -3.12107 -0.00000 0.00000 -0.00000 -0.00000 -3.12107 D3 -0.00478 0.00000 0.00000 0.00001 0.00001 -0.00477 D4 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12494 D5 -2.84355 -0.00000 0.00000 0.00000 0.00000 -2.84355 D6 -0.75946 0.00000 0.00000 0.00000 0.00000 -0.75946 D7 1.35325 -0.00000 0.00000 0.00000 0.00000 1.35325 D8 3.00371 0.00000 0.00000 -0.00000 -0.00000 3.00371 D9 0.01494 0.00000 0.00000 0.00000 0.00000 0.01494 D10 -1.01660 0.00000 0.00000 -0.00000 -0.00000 -1.01661 D11 1.06004 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D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D104 -3.11844 0.00000 0.00000 0.00001 0.00001 -3.11844 D105 3.13140 -0.00000 0.00000 -0.00000 -0.00000 3.13140 D106 -0.00692 -0.00000 0.00000 -0.00000 -0.00000 -0.00692 D107 -0.00746 -0.00000 0.00000 -0.00000 -0.00000 -0.00747 D108 3.13740 0.00000 0.00000 -0.00000 -0.00000 3.13740 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13922 D111 3.12324 0.00000 0.00000 -0.00000 -0.00000 3.12324 D112 -0.01164 -0.00000 0.00000 -0.00000 -0.00000 -0.01164 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13818 D115 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00008 D117 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D118 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D119 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D120 -0.00560 -0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.854941D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664400 2.622771 2 9 0 -3.555849 -0.969110 1.768347 3 9 0 -6.961818 -0.892981 -1.449267 4 8 0 -0.770956 0.251574 -1.224676 5 7 0 -2.109149 1.983785 0.749124 6 7 0 1.548940 -1.080079 0.259552 7 7 0 -1.832905 2.689710 -0.368520 8 7 0 -3.694795 3.487540 0.625622 9 7 0 8.590522 0.980036 -1.725787 10 6 0 -1.492860 -0.226091 -0.115082 11 6 0 -0.877931 -1.596635 0.293747 12 6 0 -1.355119 0.789132 1.047515 13 6 0 -2.971502 -0.419454 -0.464911 14 6 0 -0.803473 -2.546296 -0.903085 15 6 0 0.481905 -1.425991 0.908982 16 6 0 -3.932427 -0.776897 0.480854 17 6 0 -3.422351 -0.231643 -1.772447 18 6 0 2.645808 -0.977214 1.082637 19 6 0 -5.275404 -0.941782 0.182422 20 6 0 -4.759817 -0.387385 -2.124188 21 6 0 -3.227268 2.461619 1.316789 22 6 0 2.399120 -1.256217 2.404362 23 6 0 -5.667108 -0.739843 -1.134717 24 6 0 3.931030 -0.573824 0.499595 25 6 0 -2.812028 3.580251 -0.395643 26 6 0 5.129832 -0.655521 1.223739 27 6 0 3.964112 -0.089673 -0.816919 28 6 0 6.329469 -0.255713 0.656718 29 6 0 5.158974 0.311357 -1.394534 30 6 0 6.349575 0.232065 -0.658445 31 6 0 7.584874 0.644252 -1.247497 32 1 0 -1.542636 -2.019850 1.054492 33 1 0 -0.300440 1.052193 1.158468 34 1 0 -1.726022 0.385138 1.988271 35 1 0 -0.126068 -2.143118 -1.657130 36 1 0 -1.792353 -2.676719 -1.350640 37 1 0 -0.432900 -3.524769 -0.586497 38 1 0 -0.969623 1.204743 -1.298582 39 1 0 -2.689638 0.037765 -2.525146 40 1 0 -5.988798 -1.215274 0.951112 41 1 0 -5.101285 -0.239706 -3.142950 42 1 0 -3.649742 2.040223 2.217943 43 1 0 3.081136 -1.233119 3.242841 44 1 0 -2.880742 4.322614 -1.178511 45 1 0 5.131374 -1.047122 2.236243 46 1 0 3.035126 -0.032011 -1.374339 47 1 0 7.254511 -0.322951 1.220337 48 1 0 5.179360 0.688208 -2.412192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443492 0.000000 3 F 8.753985 4.686091 0.000000 4 O 4.558932 4.266601 6.299779 0.000000 5 N 4.998844 3.442579 6.054511 2.947406 0.000000 6 N 2.562470 5.324252 8.682630 3.059109 4.796724 7 N 5.879795 4.574025 6.348971 2.793788 1.350469 8 N 7.090685 4.602918 5.845303 4.737501 2.188791 9 N 9.348450 12.788372 15.667160 9.403139 11.027948 10 C 3.819713 2.890554 5.668712 1.407305 2.451575 11 C 2.841766 3.120814 6.367645 2.394353 3.813486 12 C 3.595593 2.907616 6.363843 2.406878 1.443882 13 C 4.992525 2.372978 4.137125 2.422792 2.827206 14 C 3.952135 4.147245 6.399763 2.816478 4.995620 15 C 1.750776 4.153397 7.826522 2.989377 4.285521 16 C 5.224041 1.355136 3.593891 3.736507 3.319289 17 C 6.226584 3.619240 3.615195 2.750173 3.604295 18 C 2.538183 6.239456 9.936000 4.302079 5.611449 19 C 6.539886 2.339395 2.347080 4.867656 4.348019 20 C 7.383137 4.115794 2.357955 4.138647 4.572134 21 C 5.877057 3.475885 5.731602 4.168551 1.341924 22 C 1.713894 5.995716 10.129637 5.049032 5.793265 23 C 7.492603 3.596909 1.341144 4.996330 4.860667 24 C 3.977811 7.603904 11.070414 5.075733 6.564099 25 C 7.021228 5.092426 6.191985 3.991662 2.086440 26 C 4.708228 8.708387 12.385853 6.452663 7.719718 27 C 4.964737 8.000427 10.973655 4.764828 6.605772 28 C 6.082118 9.973173 13.472179 7.362949 8.731218 29 C 6.284172 9.359036 12.180600 5.932663 7.760019 30 C 6.762408 10.268864 13.382238 7.143035 8.752130 31 C 8.187731 11.653925 14.629081 8.365082 9.987738 32 H 2.799488 2.380477 6.075045 3.308997 4.055032 33 H 3.259639 3.880117 7.413363 2.557685 2.075297 34 H 3.275454 2.287055 6.392481 3.354552 2.058627 35 H 4.394582 4.987543 6.952231 2.517428 5.172426 36 H 4.823994 3.969122 5.469444 3.103871 5.121491 37 H 3.893213 4.672204 7.092069 3.844778 5.910826 38 H 5.153875 4.562922 6.350555 0.976454 2.469519 39 H 6.420450 4.494240 4.502813 2.327719 3.852895 40 H 6.956521 2.578315 2.610069 5.840512 5.032540 41 H 8.336567 5.200119 2.599406 4.761605 5.389344 42 H 5.765107 3.044181 5.746474 4.830973 2.129329 43 H 2.451461 6.803926 11.090198 6.082896 6.595919 44 H 7.966720 6.094431 6.628041 4.585488 3.127499 45 H 4.442548 8.700165 12.643260 6.964342 7.988936 46 H 4.885516 7.361766 10.034230 3.819565 5.919130 47 H 6.788878 10.843511 14.476039 8.409297 9.655113 48 H 7.107342 9.824841 12.281514 6.083346 8.049522 6 7 8 9 10 6 N 0.000000 7 N 5.103201 0.000000 8 N 6.963757 2.256432 0.000000 9 N 7.600626 10.649553 12.757183 0.000000 10 C 3.181539 2.946483 4.380436 10.282203 0.000000 11 C 2.481472 4.441096 5.821830 10.018450 1.556813 12 C 3.542371 2.417774 3.596315 10.326830 1.549607 13 C 4.625545 3.312491 4.120317 11.714468 1.531715 14 C 3.005888 5.362952 6.863225 10.067720 2.545496 15 C 1.296140 4.891764 6.455068 8.858930 2.527481 16 C 5.494204 4.140869 4.273506 12.836678 2.570995 17 C 5.437150 3.609938 4.433653 12.073916 2.543585 18 C 1.375197 5.967500 7.768278 6.859861 4.373475 19 C 6.826181 5.034091 4.723732 14.127934 3.861135 20 C 6.779561 4.595399 4.869370 13.426097 3.838689 21 C 6.039333 2.199213 1.322424 12.292783 3.504599 22 C 2.313880 6.416327 7.924831 7.771255 4.749343 23 C 7.357384 5.200962 4.985938 14.373147 4.327580 24 C 2.447094 6.680361 8.640820 5.392371 5.469674 25 C 6.416074 1.323813 1.353091 11.770665 4.038213 26 C 3.732653 7.887051 9.767126 4.832300 6.770296 27 C 2.823605 6.444489 8.575327 4.834665 5.503610 28 C 4.867318 8.737905 10.700411 3.509382 7.860368 29 C 4.207664 7.456248 9.620727 3.511749 6.795052 30 C 5.060685 8.548512 10.636556 2.592397 7.874575 31 C 6.455773 9.677347 11.782351 1.163116 9.189402 32 H 3.327603 4.928405 5.928496 10.927495 2.141950 33 H 2.962236 2.713228 4.211471 9.347370 2.162824 34 H 3.982551 3.298021 3.918900 10.980857 2.202739 35 H 2.758509 5.284888 7.046352 9.259467 2.814431 36 H 4.038095 5.455710 6.747072 11.014384 2.760775 37 H 3.258834 6.373954 7.828261 10.149551 3.496716 38 H 3.740502 1.953304 4.042312 9.572323 1.929180 39 H 5.193232 3.523896 4.778978 11.347636 2.703758 40 H 7.570604 5.853356 5.242599 14.984717 4.725327 41 H 7.517229 5.192422 5.483859 13.818889 4.710510 42 H 6.371646 3.226844 2.152264 12.903529 3.902733 43 H 3.357240 7.251090 8.663007 7.742005 5.762914 44 H 7.132966 2.102480 2.148238 11.960862 4.873174 45 H 4.091727 8.321652 10.052787 5.636733 7.076955 46 H 2.444748 5.667201 7.853594 5.657753 4.703834 47 H 5.835228 9.704727 11.608653 3.487455 8.849250 48 H 4.842004 7.573273 9.788524 3.491753 7.115559 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529642 3.903105 3.068518 0.000000 15 C 1.502261 2.881080 3.850548 2.488145 0.000000 16 C 3.168110 3.068561 1.394853 3.851806 4.482292 17 C 3.550554 3.642473 1.395775 3.601656 4.884643 18 C 3.663709 4.373628 5.853218 4.278159 2.216761 19 C 4.447358 4.371851 2.449455 4.873495 5.823139 20 C 4.730510 4.799568 2.439733 4.669544 6.144466 21 C 4.799524 2.524810 3.397124 5.990145 5.388672 22 C 3.912754 4.485398 6.146257 4.781225 2.437355 23 C 5.070583 5.068841 2.795994 5.193445 6.515970 24 C 4.920836 5.486459 6.971302 5.317300 3.576346 25 C 5.569214 3.463472 4.003482 6.467331 6.133067 26 C 6.151732 6.646252 8.278821 6.580465 4.721856 27 C 5.191329 5.704615 6.952367 5.363981 4.109774 28 C 7.340058 7.765135 9.369788 7.652361 5.968853 29 C 6.552476 6.973182 8.216016 6.630119 5.495410 30 C 7.515827 7.910937 9.345823 7.677580 6.295675 31 C 8.889098 9.231009 10.638654 8.981234 7.706392 32 H 1.095297 2.815242 2.628975 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177579 2.610691 34 H 2.741915 1.088946 2.866477 4.219519 3.052867 35 H 2.160986 4.174177 3.533963 1.090877 2.732916 36 H 2.169506 4.237268 2.696322 1.093251 3.441287 37 H 2.165775 4.704277 4.012763 1.093144 2.734628 38 H 3.223606 2.413609 2.709343 3.775489 3.728410 39 H 3.728230 3.887081 2.129099 3.586930 4.898418 40 H 5.167062 5.049547 3.426738 5.665445 6.474270 41 H 5.611493 5.714216 3.426394 5.367358 6.999816 42 H 4.961069 2.863639 3.702395 6.235240 5.549642 43 H 4.950102 5.346897 7.144501 5.831237 3.498585 44 H 6.419993 4.446146 4.796318 7.181422 6.979361 45 H 6.339322 6.845400 8.564275 6.879340 4.850024 46 H 4.532392 5.080739 6.087426 4.612868 3.698064 47 H 8.283565 8.682875 10.364396 8.624575 6.868903 48 H 7.016651 7.394537 8.453128 6.966614 6.129121 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608739 6.747587 0.000000 19 C 1.385581 2.785608 7.972279 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418191 4.103059 6.809804 4.130955 4.722907 22 C 6.634615 7.237749 1.373191 7.995886 8.515457 23 C 2.370772 2.388284 8.606833 1.388909 1.387969 24 C 7.866101 7.703991 1.467808 9.219242 9.080188 25 C 4.583479 4.098612 7.262491 5.181811 4.745933 26 C 9.093468 9.071750 2.508740 10.461129 10.444408 27 C 8.031925 7.449364 2.476685 9.332386 8.826354 28 C 10.276628 10.049847 3.777742 11.634807 11.433418 29 C 9.346386 8.606788 3.756700 10.627012 9.970107 30 C 10.394016 9.846144 4.267507 11.714312 11.222776 31 C 11.732650 11.054490 5.696758 13.036368 12.418705 32 H 2.754104 3.837003 4.316357 3.981996 4.808243 33 H 4.122629 4.470440 3.578354 5.447832 5.721386 34 H 2.913907 4.171445 4.667877 4.197608 5.168464 35 H 4.574483 3.812154 4.068040 5.598465 4.977185 36 H 3.397589 2.968705 5.339140 4.182335 3.826914 37 H 4.575666 4.603040 4.330645 5.541922 5.561464 38 H 3.983904 2.881601 4.847936 5.033954 4.193097 39 H 3.353242 1.084438 6.520219 3.869965 2.151084 40 H 2.154526 3.869361 8.638888 1.083796 3.413688 41 H 3.845355 2.167294 8.855334 3.403135 1.084567 42 H 3.321680 4.597422 7.073033 3.959605 5.097023 43 H 7.551607 8.273536 2.218441 8.904088 9.539434 44 H 5.464847 4.624647 7.983966 5.941416 5.158422 45 H 9.236174 9.481604 2.741120 10.608030 10.829786 46 H 7.248682 6.472817 2.661148 8.503887 7.838986 47 H 11.220538 11.088754 4.656949 12.588049 12.471330 48 H 9.671655 8.674378 4.626700 10.894539 10.001354 21 22 23 24 25 21 C 0.000000 22 C 6.830913 0.000000 23 C 4.712967 8.823591 0.000000 24 C 7.818117 2.537823 9.737700 0.000000 25 C 2.087147 7.641173 5.230767 7.970359 0.000000 26 C 8.919998 3.035044 11.051848 1.402920 9.145344 27 C 7.923241 3.766520 9.658370 1.403105 7.717635 28 C 9.957451 4.416210 12.139254 2.424540 9.969406 29 C 9.072152 4.950322 10.880100 2.424688 8.672965 30 C 10.029376 5.215541 12.065327 2.799977 9.757786 31 C 11.259698 6.621170 13.324543 4.229256 10.837034 32 H 4.794826 4.235885 4.841727 5.688578 5.922447 33 H 3.252364 3.764124 6.105016 4.580762 3.887726 34 H 2.648850 4.459145 5.152746 5.927732 4.131732 35 H 6.298035 4.864039 5.739793 4.855326 6.446913 36 H 5.964619 5.803991 4.337262 6.372021 6.411040 37 H 6.875161 4.702329 5.954266 5.378807 7.495198 38 H 3.676529 5.578221 5.086711 5.514812 3.138916 39 H 4.574339 7.202075 3.376877 7.304543 4.135090 40 H 4.612950 8.512977 2.163377 9.950795 5.907849 41 H 5.540610 9.384137 2.145529 9.744870 5.232634 42 H 1.080804 6.891299 4.799881 8.200858 3.147107 43 H 7.560207 1.081076 9.794800 2.946589 8.434244 44 H 3.132076 8.475687 5.778774 8.555196 1.081067 45 H 9.111727 2.745396 11.316581 2.163512 9.562272 46 H 7.257958 4.022657 8.734262 2.146587 6.942298 47 H 10.845775 5.084066 13.141093 3.409975 10.917032 48 H 9.365986 5.891495 11.014406 3.410213 8.734568 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791790 0.000000 29 C 2.791246 1.386419 2.428840 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718017 3.719403 2.451941 2.453045 1.429281 32 H 6.812626 6.127971 8.077156 7.506252 8.384048 33 H 5.692838 4.836571 6.776287 6.072220 6.942368 34 H 6.976405 6.361774 8.189913 7.671505 8.499636 35 H 6.175503 4.653189 7.112676 5.833101 6.969420 36 H 7.656978 6.333605 8.709463 7.566469 8.673589 37 H 6.515638 5.584505 7.613275 6.829191 7.753770 38 H 6.857554 5.123403 7.696291 6.194114 7.411244 39 H 8.699362 6.870711 9.568421 7.934345 9.231992 40 H 11.136049 10.171201 12.359092 11.493715 12.526808 41 H 11.131785 9.360254 12.045741 10.422741 11.726786 42 H 9.237770 8.468625 10.358253 9.676385 10.560747 43 H 2.933862 4.309149 4.265563 5.311126 5.296177 44 H 9.732519 8.151751 10.447829 8.987429 10.109491 45 H 1.085596 3.406025 2.134634 3.876695 3.391099 46 H 3.395080 1.084923 3.876588 2.151520 3.401148 47 H 2.150552 3.877055 1.085306 3.410450 2.157956 48 H 3.876604 2.151005 3.410564 1.085385 2.157104 31 32 33 34 35 31 C 0.000000 32 H 9.783048 0.000000 33 H 8.254287 3.315315 0.000000 34 H 9.860534 2.586415 1.779276 0.000000 35 H 8.209497 3.061821 4.262395 4.716024 0.000000 36 H 9.948460 2.505693 4.735633 4.530750 1.776280 37 H 9.061035 2.487798 4.900106 4.856848 1.774644 38 H 8.572991 4.032778 2.551113 3.470922 3.471068 39 H 10.371393 4.285230 4.506256 4.628192 3.475858 40 H 13.875745 4.519556 6.127139 4.669933 6.483473 41 H 12.857400 5.783720 6.574140 6.173513 5.530228 42 H 11.839535 4.719926 3.649180 2.548088 6.703194 43 H 6.631087 5.175624 4.582828 5.225081 5.926548 44 H 11.093431 6.855923 4.776514 5.183204 7.044359 45 H 4.584414 6.847273 5.922274 7.009761 6.633269 46 H 4.601480 5.550372 4.326270 5.843775 3.811810 47 H 2.671109 8.960846 7.679331 9.041078 8.128085 48 H 2.673002 8.033474 6.550596 8.193915 6.060866 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968040 4.812840 0.000000 39 H 3.090794 4.641430 2.413451 0.000000 40 H 5.004402 6.210154 6.009136 4.953679 0.000000 41 H 4.483351 6.254671 4.749605 2.504938 4.301251 42 H 6.199534 7.012994 4.499668 5.237225 4.204082 43 H 6.850908 5.680135 6.555634 8.257520 9.355001 44 H 7.085540 8.241592 3.658949 4.495540 6.698023 45 H 7.966135 6.713252 7.401896 9.220414 11.195449 46 H 5.504507 4.984703 4.192055 5.839704 9.393564 47 H 9.695148 8.521302 8.735857 10.632255 13.276067 48 H 7.813732 7.251194 6.270322 7.896642 11.817903 41 42 43 44 45 41 H 0.000000 42 H 6.003684 0.000000 43 H 10.426754 7.554462 0.000000 44 H 5.441011 4.163721 9.271381 0.000000 45 H 11.588570 9.308063 2.291574 10.231745 0.000000 46 H 8.329004 7.866773 4.771072 7.348374 4.296628 47 H 13.103850 11.201899 4.726097 11.404345 2.462560 48 H 10.348270 10.060772 6.330358 8.927268 4.962018 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488693 4.303947 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864659 0.0631282 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3654787344 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3111347969 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1849. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3615 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1849. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 809 242. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000453 -0.000001148 -0.000000691 2 9 0.000000295 -0.000000319 0.000000428 3 9 -0.000000097 0.000000918 0.000000940 4 8 -0.000000063 0.000000492 0.000000189 5 7 0.000000590 -0.000000202 0.000000374 6 7 0.000000449 -0.000000145 -0.000000678 7 7 0.000000065 0.000000488 0.000001433 8 7 0.000000404 0.000000612 0.000001572 9 7 0.000000011 -0.000000057 -0.000001200 10 6 0.000000046 0.000000203 0.000000244 11 6 -0.000000122 0.000000112 -0.000000394 12 6 0.000000206 -0.000000101 0.000000499 13 6 0.000000064 0.000000349 0.000000403 14 6 -0.000000285 0.000000213 -0.000000587 15 6 -0.000000377 -0.000000231 -0.000000124 16 6 -0.000000252 0.000000088 0.000000478 17 6 -0.000000464 0.000000751 0.000000275 18 6 0.000000397 -0.000000695 -0.000000482 19 6 -0.000000048 0.000000320 0.000000482 20 6 -0.000000457 0.000000901 0.000000800 21 6 0.000000338 -0.000000326 0.000001336 22 6 0.000000234 -0.000000534 -0.000000958 23 6 -0.000000243 0.000000724 0.000000650 24 6 -0.000000177 -0.000000449 -0.000000910 25 6 0.000000167 -0.000000219 0.000001317 26 6 0.000000056 -0.000000718 -0.000001039 27 6 0.000000009 -0.000000092 -0.000000551 28 6 0.000000212 -0.000000578 -0.000001157 29 6 -0.000000189 -0.000000030 -0.000000637 30 6 -0.000000043 -0.000000231 -0.000001065 31 6 -0.000000575 -0.000000352 -0.000000795 32 1 0.000000006 -0.000000204 -0.000000283 33 1 0.000000274 -0.000000384 0.000000367 34 1 0.000000338 -0.000000521 0.000000460 35 1 -0.000000379 0.000000504 -0.000000608 36 1 -0.000000436 0.000000515 -0.000000471 37 1 -0.000000339 0.000000175 -0.000000903 38 1 -0.000000169 0.000000417 0.000000538 39 1 -0.000000374 0.000000918 0.000000466 40 1 0.000000096 0.000000142 0.000000620 41 1 -0.000000484 0.000001256 0.000000813 42 1 0.000000399 -0.000000487 0.000001377 43 1 0.000000358 -0.000001148 -0.000000896 44 1 0.000000126 0.000000517 0.000001777 45 1 0.000000320 -0.000000989 -0.000001081 46 1 -0.000000175 0.000000141 -0.000000489 47 1 0.000000155 -0.000000866 -0.000001254 48 1 -0.000000323 0.000000269 -0.000000585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001777 RMS 0.000000606 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 0.000000088 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 26 DE= 3.32D-11 DEPred=-1.85D-11 R=-1.79D+00 Trust test=-1.79D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00119 0.00330 0.00371 0.00495 0.00539 Eigenvalues --- 0.00821 0.01007 0.01305 0.01371 0.01516 Eigenvalues --- 0.01813 0.01859 0.01879 0.02045 0.02060 Eigenvalues --- 0.02122 0.02130 0.02162 0.02162 0.02170 Eigenvalues --- 0.02179 0.02196 0.02203 0.02207 0.02222 Eigenvalues --- 0.02243 0.02244 0.02254 0.02264 0.02319 Eigenvalues --- 0.02457 0.02501 0.02514 0.02811 0.03996 Eigenvalues --- 0.04633 0.04926 0.05080 0.05490 0.05656 Eigenvalues --- 0.05672 0.05701 0.05893 0.06587 0.06787 Eigenvalues --- 0.07428 0.07951 0.08347 0.09223 0.12468 Eigenvalues --- 0.14825 0.15178 0.15836 0.15917 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16010 Eigenvalues --- 0.16066 0.16107 0.16291 0.16624 0.17230 Eigenvalues --- 0.17250 0.19381 0.20250 0.21930 0.22246 Eigenvalues --- 0.22665 0.22819 0.23445 0.23873 0.24110 Eigenvalues --- 0.24510 0.24723 0.24835 0.24992 0.25024 Eigenvalues --- 0.25173 0.25632 0.25868 0.26307 0.27491 Eigenvalues --- 0.28164 0.28942 0.29615 0.31227 0.31755 Eigenvalues --- 0.32836 0.33331 0.34226 0.34450 0.34467 Eigenvalues --- 0.34501 0.34600 0.34769 0.34915 0.35339 Eigenvalues --- 0.35355 0.35404 0.35460 0.35498 0.35531 Eigenvalues --- 0.35562 0.35899 0.35945 0.36104 0.36205 Eigenvalues --- 0.37042 0.41338 0.41604 0.42408 0.42751 Eigenvalues --- 0.42893 0.44770 0.44953 0.45375 0.46017 Eigenvalues --- 0.46484 0.46844 0.47130 0.47453 0.47775 Eigenvalues --- 0.48412 0.49100 0.49664 0.50102 0.52334 Eigenvalues --- 0.52899 0.53845 0.55299 0.56245 0.60665 Eigenvalues --- 0.64957 0.65595 1.26799 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.18291043D-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: 0.40208 0.59792 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 -0.00000 0.00000 -0.00000 3.30849 R2 3.23879 0.00000 -0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 0.00000 -0.00000 0.00000 0.00000 2.56084 R4 2.53439 -0.00000 -0.00000 0.00000 -0.00000 2.53439 R5 2.65942 0.00000 -0.00000 0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 -0.00000 0.00000 0.00000 1.84523 R7 2.55202 -0.00000 -0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 -0.00000 0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 -0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 0.00000 2.59875 R12 2.50164 -0.00000 -0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 -0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 0.00000 0.00000 -0.00000 0.00000 2.19797 R16 2.94195 -0.00000 -0.00000 0.00000 -0.00000 2.94195 R17 2.92833 -0.00000 -0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 -0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 0.00000 -0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 -0.00000 0.00000 0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 -0.00000 -0.00000 0.00000 -0.00000 2.61837 R30 2.62991 -0.00000 -0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59496 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 0.00000 2.62466 R35 2.04808 -0.00000 -0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 -0.00000 -0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 -0.00000 -0.00000 -0.00000 2.04954 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 -0.00000 -0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 0.00000 2.65114 R41 2.65148 -0.00000 -0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 0.00000 -0.00000 0.00000 -0.00000 2.61881 R44 2.05148 0.00000 -0.00000 0.00000 -0.00000 2.05148 R45 2.61995 -0.00000 -0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 -0.00000 -0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 -0.00000 -0.00000 0.00000 0.00000 2.65100 R48 2.05093 -0.00000 -0.00000 0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 -0.00000 0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 -0.00000 0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 -0.00000 0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 -0.00000 0.00000 1.56047 A2 1.86151 -0.00000 -0.00000 -0.00000 -0.00000 1.86151 A3 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A4 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 -0.00000 -0.00000 0.00000 -0.00000 2.26832 A6 1.95702 0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 -0.00000 -0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 0.00000 0.00000 -0.00000 0.00000 1.87889 A10 1.90030 -0.00000 -0.00000 0.00000 -0.00000 1.90030 A11 1.93689 0.00000 0.00000 -0.00000 0.00000 1.93689 A12 1.92264 -0.00000 -0.00000 0.00000 -0.00000 1.92264 A13 1.90726 -0.00000 -0.00000 0.00000 -0.00000 1.90726 A14 1.91757 0.00000 -0.00000 0.00000 -0.00000 1.91757 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.94453 -0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 -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 0.000156 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.801065D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664402 2.622768 2 9 0 -3.555851 -0.969122 1.768341 3 9 0 -6.961815 -0.892980 -1.449277 4 8 0 -0.770955 0.251584 -1.224670 5 7 0 -2.109154 1.983783 0.749135 6 7 0 1.548942 -1.080078 0.259550 7 7 0 -1.832912 2.689713 -0.368505 8 7 0 -3.694800 3.487539 0.625643 9 7 0 8.590526 0.980017 -1.725796 10 6 0 -1.492860 -0.226088 -0.115080 11 6 0 -0.877930 -1.596632 0.293742 12 6 0 -1.355123 0.789130 1.047522 13 6 0 -2.971501 -0.419451 -0.464913 14 6 0 -0.803471 -2.546288 -0.903094 15 6 0 0.481906 -1.425990 0.908978 16 6 0 -3.932427 -0.776902 0.480849 17 6 0 -3.422350 -0.231633 -1.772448 18 6 0 2.645808 -0.977213 1.082636 19 6 0 -5.275403 -0.941788 0.182414 20 6 0 -4.759814 -0.387375 -2.124192 21 6 0 -3.227273 2.461615 1.316804 22 6 0 2.399119 -1.256214 2.404360 23 6 0 -5.667106 -0.739842 -1.134724 24 6 0 3.931032 -0.573824 0.499594 25 6 0 -2.812036 3.580253 -0.395624 26 6 0 5.129828 -0.655481 1.223753 27 6 0 3.964121 -0.089716 -0.816935 28 6 0 6.329466 -0.255677 0.656730 29 6 0 5.158983 0.311309 -1.394553 30 6 0 6.349578 0.232056 -0.658450 31 6 0 7.584877 0.644237 -1.247505 32 1 0 -1.542634 -2.019851 1.054485 33 1 0 -0.300444 1.052192 1.158479 34 1 0 -1.726028 0.385130 1.988276 35 1 0 -0.126065 -2.143107 -1.657136 36 1 0 -1.792350 -2.676710 -1.350650 37 1 0 -0.432897 -3.524763 -0.586509 38 1 0 -0.969626 1.204753 -1.298573 39 1 0 -2.689636 0.037781 -2.525145 40 1 0 -5.988798 -1.215286 0.951101 41 1 0 -5.101281 -0.239690 -3.142953 42 1 0 -3.649745 2.040215 2.217958 43 1 0 3.081133 -1.233118 3.242841 44 1 0 -2.880750 4.322620 -1.178489 45 1 0 5.131365 -1.047045 2.236271 46 1 0 3.035140 -0.032084 -1.374367 47 1 0 7.254502 -0.322884 1.220360 48 1 0 5.179374 0.688125 -2.412223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443492 0.000000 3 F 8.753986 4.686091 0.000000 4 O 4.558930 4.266601 6.299780 0.000000 5 N 4.998842 3.442581 6.054510 2.947406 0.000000 6 N 2.562469 5.324253 8.682631 3.059110 4.796729 7 N 5.879792 4.574025 6.348969 2.793787 1.350469 8 N 7.090682 4.602923 5.845308 4.737503 2.188791 9 N 9.348452 12.788378 15.667160 9.403141 11.027964 10 C 3.819711 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120812 6.367645 2.394353 3.813486 12 C 3.595590 2.907616 6.363842 2.406878 1.443882 13 C 4.992525 2.372978 4.137125 2.422793 2.827205 14 C 3.952136 4.147241 6.399762 2.816480 4.995620 15 C 1.750776 4.153398 7.826522 2.989377 4.285522 16 C 5.224041 1.355136 3.593891 3.736507 3.319290 17 C 6.226584 3.619240 3.615195 2.750173 3.604294 18 C 2.538183 6.239458 9.936000 4.302078 5.611452 19 C 6.539887 2.339395 2.347080 4.867656 4.348019 20 C 7.383137 4.115795 2.357955 4.138648 4.572133 21 C 5.877055 3.475890 5.731607 4.168552 1.341924 22 C 1.713894 5.995716 10.129637 5.049028 5.793262 23 C 7.492604 3.596909 1.341143 4.996330 4.860667 24 C 3.977811 7.603906 11.070414 5.075733 6.564105 25 C 7.021225 5.092428 6.191984 3.991662 2.086440 26 C 4.708228 8.708385 12.385852 6.452657 7.719705 27 C 4.964738 8.000436 10.973658 4.764837 6.605804 28 C 6.082118 9.973172 13.472177 7.362944 8.731210 29 C 6.284174 9.359045 12.180601 5.932671 7.760051 30 C 6.762409 10.268869 13.382238 7.143037 8.752142 31 C 8.187732 11.653930 14.629081 8.365084 9.987753 32 H 2.799488 2.380475 6.075046 3.308996 4.055031 33 H 3.259635 3.880118 7.413362 2.557685 2.075297 34 H 3.275453 2.287055 6.392480 3.354552 2.058627 35 H 4.394583 4.987541 6.952230 2.517430 5.172428 36 H 4.823995 3.969118 5.469442 3.103873 5.121490 37 H 3.893214 4.672200 7.092067 3.844779 5.910826 38 H 5.153874 4.562922 6.350553 0.976455 2.469519 39 H 6.420450 4.494241 4.502813 2.327720 3.852894 40 H 6.956522 2.578315 2.610068 5.840512 5.032541 41 H 8.336567 5.200119 2.599406 4.761606 5.389343 42 H 5.765104 3.044189 5.746482 4.830975 2.129329 43 H 2.451460 6.803925 11.090197 6.082892 6.595916 44 H 7.966717 6.094432 6.628039 4.585488 3.127499 45 H 4.442547 8.700158 12.643260 6.964333 7.988906 46 H 4.885518 7.361780 10.034234 3.819585 5.919184 47 H 6.788877 10.843507 14.476037 8.409289 9.655093 48 H 7.107344 9.824854 12.281516 6.083360 8.049570 6 7 8 9 10 6 N 0.000000 7 N 5.103207 0.000000 8 N 6.963763 2.256432 0.000000 9 N 7.600624 10.649570 12.757201 0.000000 10 C 3.181542 2.946482 4.380438 10.282206 0.000000 11 C 2.481472 4.441095 5.821831 10.018449 1.556813 12 C 3.542377 2.417774 3.596316 10.326842 1.549607 13 C 4.625547 3.312489 4.120321 11.714470 1.531715 14 C 3.005887 5.362951 6.863228 10.067713 2.545497 15 C 1.296140 4.891765 6.455070 8.858929 2.527481 16 C 5.494206 4.140868 4.273511 12.836682 2.570995 17 C 5.437151 3.609935 4.433657 12.073916 2.543586 18 C 1.375197 5.967503 7.768280 6.859862 4.373476 19 C 6.826182 5.034090 4.723738 14.127936 3.861135 20 C 6.779562 4.595396 4.869375 13.426096 3.838689 21 C 6.039339 2.199213 1.322424 12.292799 3.504601 22 C 2.313879 6.416324 7.924827 7.771258 4.749341 23 C 7.357385 5.200960 4.985944 14.373147 4.327580 24 C 2.447094 6.680368 8.640826 5.392371 5.469675 25 C 6.416079 1.323813 1.353091 11.770684 4.038213 26 C 3.732655 7.887037 9.767109 4.832300 6.770292 27 C 2.823601 6.444525 8.575363 4.834665 5.503620 28 C 4.867319 8.737896 10.700399 3.509382 7.860366 29 C 4.207660 7.456284 9.620764 3.511749 6.795061 30 C 5.060684 8.548525 10.636569 2.592397 7.874578 31 C 6.455772 9.677363 11.782367 1.163117 9.189405 32 H 3.327603 4.928403 5.928497 10.927493 2.141950 33 H 2.962242 2.713229 4.211470 9.347385 2.162824 34 H 3.982557 3.298021 3.918900 10.980870 2.202739 35 H 2.758507 5.284888 7.046356 9.259459 2.814432 36 H 4.038094 5.455708 6.747075 11.014377 2.760774 37 H 3.258832 6.373953 7.828263 10.149541 3.496716 38 H 3.740506 1.953303 4.042313 9.572332 1.929180 39 H 5.193233 3.523892 4.778980 11.347634 2.703758 40 H 7.570605 5.853356 5.242606 14.984720 4.725327 41 H 7.517230 5.192418 5.483863 13.818886 4.710510 42 H 6.371652 3.226844 2.152265 12.903544 3.902736 43 H 3.357239 7.251087 8.663002 7.742011 5.762912 44 H 7.132971 2.102480 2.148238 11.960882 4.873173 45 H 4.091732 8.321621 10.052749 5.636732 7.076947 46 H 2.444741 5.667262 7.853654 5.657753 4.703852 47 H 5.835231 9.704706 11.608628 3.487455 8.849244 48 H 4.841999 7.573328 9.788581 3.491753 7.115572 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068517 0.000000 15 C 1.502261 2.881081 3.850548 2.488145 0.000000 16 C 3.168110 3.068562 1.394853 3.851804 4.482292 17 C 3.550554 3.642473 1.395775 3.601657 4.884644 18 C 3.663709 4.373631 5.853219 4.278159 2.216762 19 C 4.447357 4.371851 2.449455 4.873493 5.823139 20 C 4.730511 4.799568 2.439733 4.669544 6.144467 21 C 4.799525 2.524810 3.397128 5.990147 5.388674 22 C 3.912754 4.485396 6.146256 4.781226 2.437355 23 C 5.070583 5.068841 2.795994 5.193443 6.515970 24 C 4.920836 5.486465 6.971303 5.317298 3.576347 25 C 5.569213 3.463472 4.003481 6.467331 6.133067 26 C 6.151735 6.646243 8.278819 6.580475 4.721859 27 C 5.191325 5.704641 6.952374 5.363963 4.109772 28 C 7.340059 7.765130 9.369786 7.652367 5.968854 29 C 6.552472 6.973207 8.216022 6.630101 5.495408 30 C 7.515826 7.910947 9.345825 7.677574 6.295675 31 C 8.889097 9.231021 10.638656 8.981228 7.706391 32 H 1.095297 2.815241 2.628976 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177580 2.610691 34 H 2.741915 1.088946 2.866477 4.219519 3.052869 35 H 2.160986 4.174179 3.533963 1.090877 2.732916 36 H 2.169506 4.237268 2.696321 1.093251 3.441287 37 H 2.165775 4.704277 4.012762 1.093144 2.734628 38 H 3.223606 2.413610 2.709342 3.775490 3.728410 39 H 3.728231 3.887080 2.129099 3.586932 4.898418 40 H 5.167061 5.049547 3.426738 5.665442 6.474271 41 H 5.611494 5.714215 3.426394 5.367359 6.999817 42 H 4.961071 2.863639 3.702400 6.235243 5.549644 43 H 4.950102 5.346894 7.144500 5.831238 3.498585 44 H 6.419992 4.446146 4.796317 7.181422 6.979362 45 H 6.339329 6.845377 8.564270 6.879362 4.850029 46 H 4.532385 5.080782 6.087438 4.612835 3.698059 47 H 8.283569 8.682862 10.364392 8.624587 6.868906 48 H 7.016645 7.394572 8.453137 6.966587 6.129117 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608741 6.747587 0.000000 19 C 1.385581 2.785608 7.972280 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418196 4.103062 6.809806 4.130961 4.722911 22 C 6.634615 7.237747 1.373191 7.995886 8.515456 23 C 2.370772 2.388284 8.606833 1.388909 1.387969 24 C 7.866103 7.703992 1.467808 9.219243 9.080188 25 C 4.583480 4.098610 7.262493 5.181811 4.745931 26 C 9.093466 9.071748 2.508740 10.461128 10.444407 27 C 8.031932 7.449368 2.476685 9.332391 8.826356 28 C 10.276626 10.049845 3.777743 11.634806 11.433416 29 C 9.346393 8.606791 3.756700 10.627017 9.970109 30 C 10.394019 9.846145 4.267507 11.714314 11.222775 31 C 11.732653 11.054490 5.696758 13.036370 12.418704 32 H 2.754104 3.837005 4.316357 3.981996 4.808244 33 H 4.122629 4.470440 3.578357 5.447832 5.721386 34 H 2.913907 4.171444 4.667881 4.197608 5.168463 35 H 4.574482 3.812154 4.068039 5.598464 4.977184 36 H 3.397585 2.968706 5.339140 4.182332 3.826913 37 H 4.575663 4.603040 4.330645 5.541919 5.561464 38 H 3.983904 2.881599 4.847938 5.033953 4.193095 39 H 3.353242 1.084438 6.520219 3.869964 2.151084 40 H 2.154526 3.869361 8.638890 1.083796 3.413688 41 H 3.845355 2.167294 8.855334 3.403135 1.084567 42 H 3.321688 4.597428 7.073035 3.959614 5.097030 43 H 7.551606 8.273535 2.218441 8.904088 9.539432 44 H 5.464847 4.624644 7.983969 5.941415 5.158419 45 H 9.236169 9.481601 2.741121 10.608027 10.829784 46 H 7.248694 6.472824 2.661148 8.503896 7.838991 47 H 11.220535 11.088751 4.656949 12.588046 12.471326 48 H 9.671665 8.674383 4.626699 10.894546 10.001357 21 22 23 24 25 21 C 0.000000 22 C 6.830909 0.000000 23 C 4.712972 8.823590 0.000000 24 C 7.818123 2.537824 9.737701 0.000000 25 C 2.087147 7.641169 5.230766 7.970366 0.000000 26 C 8.919982 3.035043 11.051847 1.402920 9.145328 27 C 7.923274 3.766523 9.658374 1.403105 7.717673 28 C 9.957441 4.416210 12.139253 2.424540 9.969396 29 C 9.072186 4.950325 10.880103 2.424689 8.673004 30 C 10.029389 5.215543 12.065327 2.799977 9.757800 31 C 11.259713 6.621172 13.324543 4.229257 10.837052 32 H 4.794826 4.235885 4.841728 5.688578 5.922446 33 H 3.252363 3.764120 6.105016 4.580769 3.887727 34 H 2.648849 4.459145 5.152745 5.927739 4.131731 35 H 6.298038 4.864040 5.739791 4.855324 6.446914 36 H 5.964621 5.803992 4.337260 6.372019 6.411039 37 H 6.875162 4.702332 5.954265 5.378805 7.495198 38 H 3.676529 5.578218 5.086710 5.514816 3.138915 39 H 4.574341 7.202074 3.376877 7.304543 4.135087 40 H 4.612956 8.512978 2.163377 9.950797 5.907849 41 H 5.540614 9.384136 2.145529 9.744869 5.232631 42 H 1.080805 6.891295 4.799889 8.200863 3.147107 43 H 7.560202 1.081076 9.794799 2.946591 8.434240 44 H 3.132076 8.475683 5.778772 8.555203 1.081067 45 H 9.111693 2.745392 11.316579 2.163512 9.562237 46 H 7.258013 4.022660 8.734268 2.146587 6.942361 47 H 10.845752 5.084065 13.141090 3.409975 10.917008 48 H 9.366036 5.891499 11.014410 3.410213 8.734627 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428840 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718017 3.719403 2.451940 2.453045 1.429281 32 H 6.812629 6.127968 8.077158 7.506249 8.384047 33 H 5.692826 4.836603 6.776281 6.072250 6.942381 34 H 6.976398 6.361798 8.189910 7.671529 8.499647 35 H 6.175513 4.653168 7.112682 5.833081 6.969414 36 H 7.656987 6.333588 8.709469 7.566453 8.673583 37 H 6.515653 5.584479 7.613286 6.829166 7.753763 38 H 6.857546 5.123425 7.696285 6.194135 7.411251 39 H 8.699359 6.870714 9.568418 7.934347 9.231992 40 H 11.136048 10.171207 12.359091 11.493720 12.526811 41 H 11.131783 9.360255 12.045739 10.422741 11.726785 42 H 9.237755 8.468656 10.358243 9.676416 10.560759 43 H 2.933859 4.309155 4.265563 5.311133 5.296181 44 H 9.732503 8.151790 10.447818 8.987469 10.109506 45 H 1.085595 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876604 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254301 3.315313 0.000000 34 H 9.860546 2.586413 1.779276 0.000000 35 H 8.209490 3.061822 4.262397 4.716025 0.000000 36 H 9.948453 2.505693 4.735633 4.530749 1.776280 37 H 9.061026 2.487797 4.900106 4.856847 1.774644 38 H 8.572999 4.032778 2.551114 3.470922 3.471071 39 H 10.371392 4.285232 4.506256 4.628191 3.475860 40 H 13.875747 4.519556 6.127139 4.669933 6.483471 41 H 12.857398 5.783721 6.574140 6.173512 5.530228 42 H 11.839549 4.719928 3.649178 2.548087 6.703198 43 H 6.631092 5.175623 4.582823 5.225080 5.926548 44 H 11.093449 6.855922 4.776515 5.183204 7.044360 45 H 4.584413 6.847280 5.922245 7.009741 6.633291 46 H 4.601480 5.550365 4.326324 5.843813 3.811770 47 H 2.671109 8.960850 7.679315 9.041068 8.128098 48 H 2.673002 8.033468 6.550639 8.193948 6.060835 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968040 4.812841 0.000000 39 H 3.090796 4.641432 2.413449 0.000000 40 H 5.004398 6.210150 6.009136 4.953679 0.000000 41 H 4.483352 6.254672 4.749603 2.504938 4.301250 42 H 6.199537 7.012997 4.499669 5.237229 4.204091 43 H 6.850909 5.680138 6.555632 8.257518 9.355001 44 H 7.085539 8.241592 3.658948 4.495536 6.698023 45 H 7.966156 6.713285 7.401879 9.220411 11.195446 46 H 5.504477 4.984657 4.192095 5.839711 9.393574 47 H 9.695159 8.521321 8.735845 10.632251 13.276065 48 H 7.813705 7.251155 6.270353 7.896646 11.817911 41 42 43 44 45 41 H 0.000000 42 H 6.003690 0.000000 43 H 10.426753 7.554457 0.000000 44 H 5.441007 4.163721 9.271377 0.000000 45 H 11.588569 9.308029 2.291562 10.231709 0.000000 46 H 8.329006 7.866823 4.771080 7.348439 4.296628 47 H 13.103847 11.201877 4.726094 11.404320 2.462559 48 H 10.348270 10.060819 6.330367 8.927332 4.962018 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488693 4.303947 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864657 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3651336425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3107897358 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1458. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1298 813. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1458. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3350 2945. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000318 -0.000000783 -0.000000573 2 9 0.000000228 -0.000000271 0.000000286 3 9 -0.000000293 0.000000897 0.000000881 4 8 -0.000000143 0.000000428 0.000000211 5 7 0.000000302 -0.000000082 0.000000872 6 7 0.000000008 -0.000000162 -0.000000547 7 7 0.000000090 0.000000182 0.000001107 8 7 0.000000303 0.000000060 0.000001541 9 7 -0.000000154 -0.000000110 -0.000001110 10 6 -0.000000027 0.000000142 0.000000189 11 6 -0.000000061 -0.000000045 -0.000000290 12 6 0.000000242 -0.000000190 0.000000471 13 6 -0.000000116 0.000000320 0.000000387 14 6 -0.000000326 0.000000296 -0.000000585 15 6 0.000000027 -0.000000344 -0.000000472 16 6 0.000000051 0.000000129 0.000000448 17 6 -0.000000292 0.000000741 0.000000503 18 6 0.000000122 -0.000000509 -0.000000645 19 6 -0.000000016 0.000000308 0.000000606 20 6 -0.000000356 0.000000940 0.000000670 21 6 0.000000454 -0.000000171 0.000001291 22 6 0.000000311 -0.000000895 -0.000000786 23 6 -0.000000229 0.000000719 0.000000712 24 6 0.000000023 -0.000000437 -0.000000796 25 6 0.000000262 0.000000343 0.000001549 26 6 0.000000210 -0.000000721 -0.000001025 27 6 -0.000000092 -0.000000041 -0.000000669 28 6 0.000000116 -0.000000624 -0.000001170 29 6 -0.000000131 0.000000023 -0.000000687 30 6 -0.000000039 -0.000000274 -0.000000938 31 6 -0.000000328 -0.000000256 -0.000000943 32 1 0.000000036 -0.000000200 -0.000000317 33 1 0.000000265 -0.000000335 0.000000367 34 1 0.000000360 -0.000000466 0.000000409 35 1 -0.000000402 0.000000479 -0.000000590 36 1 -0.000000399 0.000000503 -0.000000469 37 1 -0.000000333 0.000000183 -0.000000928 38 1 -0.000000115 0.000000415 0.000000520 39 1 -0.000000398 0.000000907 0.000000464 40 1 0.000000074 0.000000138 0.000000635 41 1 -0.000000516 0.000001256 0.000000775 42 1 0.000000500 -0.000000403 0.000001212 43 1 0.000000445 -0.000001175 -0.000000842 44 1 0.000000126 0.000000525 0.000001733 45 1 0.000000294 -0.000001031 -0.000001112 46 1 -0.000000215 0.000000171 -0.000000479 47 1 0.000000151 -0.000000888 -0.000001268 48 1 -0.000000337 0.000000309 -0.000000600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001733 RMS 0.000000589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000020 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 27 DE= -6.32D-11 DEPred=-2.80D-11 R= 2.26D+00 Trust test= 2.26D+00 RLast= 7.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 0 -1 0 Eigenvalues --- 0.00146 0.00307 0.00370 0.00480 0.00544 Eigenvalues --- 0.00828 0.01006 0.01305 0.01371 0.01516 Eigenvalues --- 0.01813 0.01858 0.01878 0.02045 0.02060 Eigenvalues --- 0.02122 0.02130 0.02158 0.02163 0.02171 Eigenvalues --- 0.02179 0.02195 0.02202 0.02205 0.02222 Eigenvalues --- 0.02238 0.02244 0.02253 0.02262 0.02278 Eigenvalues --- 0.02459 0.02490 0.02510 0.02812 0.03998 Eigenvalues --- 0.04642 0.04926 0.05063 0.05490 0.05655 Eigenvalues --- 0.05673 0.05700 0.05881 0.06577 0.06763 Eigenvalues --- 0.07420 0.07960 0.08338 0.09229 0.12454 Eigenvalues --- 0.14814 0.15140 0.15838 0.15907 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16010 Eigenvalues --- 0.16064 0.16106 0.16278 0.16630 0.17201 Eigenvalues --- 0.17240 0.19399 0.20221 0.21906 0.22228 Eigenvalues --- 0.22645 0.22804 0.23436 0.23881 0.24086 Eigenvalues --- 0.24505 0.24713 0.24833 0.24994 0.25027 Eigenvalues --- 0.25173 0.25628 0.25868 0.26311 0.27481 Eigenvalues --- 0.28181 0.28944 0.29608 0.31306 0.31768 Eigenvalues --- 0.32801 0.33336 0.34237 0.34450 0.34468 Eigenvalues --- 0.34504 0.34605 0.34753 0.34921 0.35339 Eigenvalues --- 0.35358 0.35405 0.35458 0.35492 0.35516 Eigenvalues --- 0.35563 0.35899 0.35953 0.36044 0.36203 Eigenvalues --- 0.37032 0.41248 0.41592 0.42367 0.42738 Eigenvalues --- 0.42888 0.44696 0.44956 0.45361 0.45972 Eigenvalues --- 0.46479 0.46881 0.47108 0.47460 0.47747 Eigenvalues --- 0.48406 0.49051 0.49687 0.50129 0.52206 Eigenvalues --- 0.52812 0.53796 0.55230 0.56235 0.60646 Eigenvalues --- 0.64870 0.65610 1.26612 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-5.28423784D-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= 1.45710903D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 -0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 -0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 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D83 3.13550 -0.00000 0.00000 -0.00000 -0.00000 3.13550 D84 -0.00688 -0.00000 0.00000 -0.00000 -0.00000 -0.00688 D85 0.00364 -0.00000 0.00000 -0.00000 -0.00000 0.00364 D86 -3.12485 -0.00000 0.00000 0.00000 0.00000 -3.12485 D87 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D88 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D89 -2.95860 0.00000 0.00000 0.00002 0.00002 -2.95859 D90 0.18580 0.00000 0.00000 0.00002 0.00002 0.18582 D91 0.20000 0.00000 0.00000 0.00002 0.00002 0.20002 D92 -2.93878 0.00000 0.00000 0.00002 0.00002 -2.93876 D93 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D94 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D95 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D96 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00291 0.00000 0.00000 0.00000 0.00000 -0.00291 D99 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D100 3.13945 -0.00000 0.00000 -0.00000 -0.00000 3.13945 D101 -3.12983 -0.00000 0.00000 0.00000 0.00000 -3.12983 D102 0.02596 -0.00000 0.00000 0.00000 0.00000 0.02596 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D104 -3.11844 0.00000 0.00000 0.00000 0.00000 -3.11844 D105 3.13140 0.00000 0.00000 -0.00000 -0.00000 3.13140 D106 -0.00692 0.00000 0.00000 -0.00000 -0.00000 -0.00692 D107 -0.00746 -0.00000 0.00000 -0.00000 -0.00000 -0.00746 D108 3.13740 0.00000 0.00000 -0.00000 -0.00000 3.13740 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13922 D111 3.12324 -0.00000 0.00000 -0.00000 -0.00000 3.12324 D112 -0.01164 -0.00000 0.00000 -0.00000 -0.00000 -0.01164 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13818 D115 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D116 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D117 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D118 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D119 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D120 -0.00560 -0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 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=-1.635853D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664395 2.622772 2 9 0 -3.555852 -0.969121 1.768341 3 9 0 -6.961813 -0.892987 -1.449279 4 8 0 -0.770954 0.251585 -1.224668 5 7 0 -2.109157 1.983785 0.749133 6 7 0 1.548942 -1.080076 0.259552 7 7 0 -1.832913 2.689714 -0.368508 8 7 0 -3.694805 3.487539 0.625634 9 7 0 8.590527 0.980014 -1.725798 10 6 0 -1.492860 -0.226086 -0.115078 11 6 0 -0.877930 -1.596630 0.293746 12 6 0 -1.355125 0.789133 1.047522 13 6 0 -2.971501 -0.419451 -0.464912 14 6 0 -0.803470 -2.546288 -0.903088 15 6 0 0.481906 -1.425986 0.908982 16 6 0 -3.932427 -0.776903 0.480849 17 6 0 -3.422348 -0.231635 -1.772448 18 6 0 2.645809 -0.977210 1.082637 19 6 0 -5.275403 -0.941791 0.182414 20 6 0 -4.759813 -0.387380 -2.124192 21 6 0 -3.227278 2.461617 1.316798 22 6 0 2.399121 -1.256210 2.404362 23 6 0 -5.667105 -0.739847 -1.134725 24 6 0 3.931033 -0.573823 0.499594 25 6 0 -2.812038 3.580253 -0.395630 26 6 0 5.129832 -0.655502 1.223745 27 6 0 3.964118 -0.089696 -0.816928 28 6 0 6.329470 -0.255699 0.656721 29 6 0 5.158980 0.311328 -1.394546 30 6 0 6.349579 0.232054 -0.658451 31 6 0 7.584878 0.644235 -1.247506 32 1 0 -1.542634 -2.019847 1.054491 33 1 0 -0.300447 1.052196 1.158480 34 1 0 -1.726031 0.385134 1.988276 35 1 0 -0.126065 -2.143108 -1.657131 36 1 0 -1.792349 -2.676711 -1.350643 37 1 0 -0.432896 -3.524762 -0.586501 38 1 0 -0.969626 1.204754 -1.298572 39 1 0 -2.689634 0.037779 -2.525144 40 1 0 -5.988798 -1.215289 0.951100 41 1 0 -5.101279 -0.239697 -3.142955 42 1 0 -3.649752 2.040217 2.217951 43 1 0 3.081136 -1.233112 3.242842 44 1 0 -2.880751 4.322619 -1.178496 45 1 0 5.131372 -1.047083 2.236256 46 1 0 3.035135 -0.032048 -1.374354 47 1 0 7.254509 -0.322922 1.220345 48 1 0 5.179369 0.688160 -2.412211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443494 0.000000 3 F 8.753987 4.686091 0.000000 4 O 4.558929 4.266601 6.299780 0.000000 5 N 4.998843 3.442582 6.054511 2.947405 0.000000 6 N 2.562470 5.324254 8.682630 3.059109 4.796731 7 N 5.879792 4.574027 6.348971 2.793786 1.350469 8 N 7.090684 4.602924 5.845307 4.737502 2.188791 9 N 9.348451 12.788379 15.667159 9.403141 11.027968 10 C 3.819712 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120812 6.367644 2.394353 3.813486 12 C 3.595591 2.907617 6.363843 2.406878 1.443882 13 C 4.992526 2.372978 4.137125 2.422793 2.827205 14 C 3.952136 4.147239 6.399760 2.816481 4.995620 15 C 1.750776 4.153398 7.826522 2.989376 4.285522 16 C 5.224042 1.355136 3.593891 3.736507 3.319291 17 C 6.226584 3.619240 3.615195 2.750174 3.604293 18 C 2.538183 6.239460 9.936001 4.302077 5.611455 19 C 6.539888 2.339395 2.347080 4.867657 4.348020 20 C 7.383138 4.115794 2.357955 4.138648 4.572133 21 C 5.877057 3.475890 5.731606 4.168551 1.341924 22 C 1.713894 5.995718 10.129638 5.049028 5.793265 23 C 7.492605 3.596909 1.341143 4.996330 4.860667 24 C 3.977811 7.603908 11.070414 5.075733 6.564109 25 C 7.021225 5.092430 6.191986 3.991661 2.086440 26 C 4.708228 8.708390 12.385853 6.452659 7.719719 27 C 4.964738 8.000435 10.973656 4.764833 6.605796 28 C 6.082118 9.973177 13.472178 7.362947 8.731223 29 C 6.284173 9.359044 12.180600 5.932668 7.760045 30 C 6.762408 10.268870 13.382238 7.143037 8.752146 31 C 8.187732 11.653931 14.629080 8.365084 9.987756 32 H 2.799488 2.380474 6.075046 3.308997 4.055030 33 H 3.259634 3.880118 7.413363 2.557685 2.075297 34 H 3.275455 2.287055 6.392479 3.354552 2.058628 35 H 4.394583 4.987539 6.952227 2.517431 5.172427 36 H 4.823995 3.969115 5.469439 3.103874 5.121490 37 H 3.893214 4.672198 7.092065 3.844780 5.910826 38 H 5.153872 4.562922 6.350554 0.976454 2.469518 39 H 6.420450 4.494241 4.502813 2.327721 3.852893 40 H 6.956523 2.578315 2.610068 5.840512 5.032542 41 H 8.336567 5.200119 2.599406 4.761606 5.389342 42 H 5.765108 3.044188 5.746478 4.830974 2.129329 43 H 2.451460 6.803929 11.090199 6.082891 6.595919 44 H 7.966717 6.094434 6.628042 4.585487 3.127499 45 H 4.442548 8.700165 12.643261 6.964337 7.988927 46 H 4.885517 7.361776 10.034231 3.819577 5.919165 47 H 6.788878 10.843513 14.476039 8.409293 9.655112 48 H 7.107343 9.824851 12.281514 6.083355 8.049556 6 7 8 9 10 6 N 0.000000 7 N 5.103207 0.000000 8 N 6.963764 2.256432 0.000000 9 N 7.600624 10.649573 12.757205 0.000000 10 C 3.181542 2.946482 4.380437 10.282207 0.000000 11 C 2.481472 4.441095 5.821831 10.018449 1.556813 12 C 3.542379 2.417774 3.596316 10.326845 1.549607 13 C 4.625547 3.312490 4.120320 11.714471 1.531716 14 C 3.005886 5.362952 6.863226 10.067712 2.545497 15 C 1.296140 4.891764 6.455070 8.858929 2.527481 16 C 5.494206 4.140870 4.273511 12.836682 2.570995 17 C 5.437151 3.609936 4.433654 12.073916 2.543586 18 C 1.375197 5.967504 7.768283 6.859861 4.373476 19 C 6.826182 5.034092 4.723738 14.127937 3.861135 20 C 6.779561 4.595398 4.869372 13.426096 3.838689 21 C 6.039340 2.199213 1.322424 12.292804 3.504600 22 C 2.313880 6.416325 7.924831 7.771256 4.749342 23 C 7.357384 5.200962 4.985942 14.373147 4.327580 24 C 2.447093 6.680370 8.640830 5.392371 5.469676 25 C 6.416079 1.323813 1.353091 11.770687 4.038212 26 C 3.732654 7.887050 9.767126 4.832300 6.770296 27 C 2.823603 6.444515 8.575354 4.834664 5.503618 28 C 4.867318 8.737908 10.700415 3.509382 7.860369 29 C 4.207662 7.456275 9.620756 3.511749 6.795060 30 C 5.060684 8.548528 10.636574 2.592397 7.874579 31 C 6.455772 9.677366 11.782371 1.163117 9.189406 32 H 3.327603 4.928403 5.928496 10.927493 2.141950 33 H 2.962245 2.713229 4.211471 9.347389 2.162824 34 H 3.982559 3.298021 3.918900 10.980874 2.202739 35 H 2.758507 5.284889 7.046354 9.259459 2.814432 36 H 4.038094 5.455709 6.747073 11.014377 2.760775 37 H 3.258831 6.373953 7.828262 10.149540 3.496716 38 H 3.740506 1.953303 4.042311 9.572332 1.929180 39 H 5.193232 3.523892 4.778977 11.347634 2.703758 40 H 7.570605 5.853358 5.242606 14.984721 4.725327 41 H 7.517229 5.192420 5.483860 13.818885 4.710510 42 H 6.371654 3.226844 2.152265 12.903550 3.902735 43 H 3.357239 7.251088 8.663007 7.742008 5.762913 44 H 7.132970 2.102480 2.148238 11.960884 4.873173 45 H 4.091729 8.321641 10.052775 5.636732 7.076953 46 H 2.444744 5.667239 7.853632 5.657753 4.703845 47 H 5.835229 9.704724 11.608651 3.487455 8.849249 48 H 4.842001 7.573311 9.788564 3.491752 7.115568 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881081 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851802 4.482293 17 C 3.550554 3.642473 1.395775 3.601656 4.884644 18 C 3.663709 4.373634 5.853220 4.278158 2.216762 19 C 4.447356 4.371851 2.449456 4.873490 5.823139 20 C 4.730511 4.799568 2.439733 4.669543 6.144466 21 C 4.799525 2.524810 3.397126 5.990146 5.388675 22 C 3.912754 4.485399 6.146257 4.781225 2.437355 23 C 5.070583 5.068841 2.795994 5.193441 6.515970 24 C 4.920836 5.486469 6.971304 5.317297 3.576346 25 C 5.569213 3.463472 4.003482 6.467331 6.133067 26 C 6.151733 6.646254 8.278821 6.580468 4.721857 27 C 5.191327 5.704635 6.952371 5.363969 4.109773 28 C 7.340058 7.765140 9.369789 7.652361 5.968853 29 C 6.552474 6.973203 8.216020 6.630107 5.495409 30 C 7.515826 7.910951 9.345825 7.677574 6.295675 31 C 8.889097 9.231024 10.638657 8.981227 7.706391 32 H 1.095297 2.815240 2.628976 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741915 1.088946 2.866476 4.219519 3.052871 35 H 2.160986 4.174179 3.533961 1.090877 2.732916 36 H 2.169506 4.237268 2.696320 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709342 3.775491 3.728409 39 H 3.728231 3.887080 2.129099 3.586932 4.898418 40 H 5.167061 5.049547 3.426738 5.665439 6.474271 41 H 5.611494 5.714215 3.426394 5.367358 6.999816 42 H 4.961070 2.863639 3.702398 6.235241 5.549645 43 H 4.950102 5.346898 7.144501 5.831237 3.498585 44 H 6.419992 4.446146 4.796318 7.181422 6.979361 45 H 6.339326 6.845394 8.564274 6.879349 4.850026 46 H 4.532388 5.080768 6.087433 4.612849 3.698061 47 H 8.283567 8.682876 10.364396 8.624578 6.868904 48 H 7.016647 7.394563 8.453133 6.966597 6.129119 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608742 6.747587 0.000000 19 C 1.385581 2.785608 7.972281 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418195 4.103060 6.809810 4.130960 4.722908 22 C 6.634617 7.237748 1.373191 7.995888 8.515456 23 C 2.370772 2.388284 8.606833 1.388909 1.387969 24 C 7.866104 7.703991 1.467808 9.219244 9.080188 25 C 4.583481 4.098610 7.262495 5.181813 4.745932 26 C 9.093469 9.071749 2.508740 10.461130 10.444407 27 C 8.031930 7.449366 2.476685 9.332390 8.826354 28 C 10.276630 10.049846 3.777742 11.634808 11.433416 29 C 9.346392 8.606789 3.756700 10.627015 9.970107 30 C 10.394020 9.846144 4.267507 11.714314 11.222775 31 C 11.732653 11.054490 5.696758 13.036371 12.418703 32 H 2.754104 3.837005 4.316357 3.981995 4.808245 33 H 4.122629 4.470440 3.578361 5.447832 5.721386 34 H 2.913906 4.171444 4.667885 4.197607 5.168463 35 H 4.574480 3.812152 4.068038 5.598461 4.977182 36 H 3.397583 2.968706 5.339139 4.182329 3.826912 37 H 4.575662 4.603040 4.330643 5.541917 5.561463 38 H 3.983905 2.881600 4.847937 5.033954 4.193096 39 H 3.353242 1.084438 6.520218 3.869965 2.151084 40 H 2.154526 3.869361 8.638891 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321686 4.597424 7.073040 3.959612 5.097026 43 H 7.551609 8.273536 2.218441 8.904090 9.539434 44 H 5.464849 4.624645 7.983970 5.941418 5.158421 45 H 9.236174 9.481603 2.741120 10.608031 10.829785 46 H 7.248690 6.472820 2.661148 8.503892 7.838987 47 H 11.220539 11.088752 4.656949 12.588050 12.471328 48 H 9.671662 8.674380 4.626699 10.894543 10.001354 21 22 23 24 25 21 C 0.000000 22 C 6.830914 0.000000 23 C 4.712971 8.823591 0.000000 24 C 7.818128 2.537823 9.737701 0.000000 25 C 2.087147 7.641171 5.230768 7.970369 0.000000 26 C 8.919998 3.035044 11.051848 1.402920 9.145343 27 C 7.923267 3.766521 9.658372 1.403105 7.717662 28 C 9.957456 4.416211 12.139254 2.424540 9.969410 29 C 9.072180 4.950323 10.880101 2.424688 8.672994 30 C 10.029394 5.215542 12.065327 2.799977 9.757803 31 C 11.259718 6.621171 13.324543 4.229256 10.837054 32 H 4.794825 4.235885 4.841728 5.688578 5.922446 33 H 3.252364 3.764123 6.105016 4.580774 3.887727 34 H 2.648849 4.459150 5.152745 5.927744 4.131731 35 H 6.298036 4.864040 5.739788 4.855323 6.446913 36 H 5.964619 5.803991 4.337257 6.372018 6.411039 37 H 6.875161 4.702330 5.954263 5.378802 7.495197 38 H 3.676528 5.578218 5.086711 5.514816 3.138914 39 H 4.574339 7.202074 3.376877 7.304542 4.135086 40 H 4.612956 8.512980 2.163377 9.950798 5.907852 41 H 5.540611 9.384137 2.145529 9.744868 5.232632 42 H 1.080805 6.891301 4.799886 8.200869 3.147107 43 H 7.560208 1.081076 9.794801 2.946590 8.434243 44 H 3.132076 8.475685 5.778775 8.555204 1.081067 45 H 9.111717 2.745394 11.316581 2.163512 9.562260 46 H 7.257993 4.022658 8.734264 2.146587 6.942337 47 H 10.845774 5.084065 13.141092 3.409975 10.917029 48 H 9.366022 5.891497 11.014408 3.410213 8.734609 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812627 6.127969 8.077156 7.506250 8.384047 33 H 5.692840 4.836597 6.776293 6.072246 6.942385 34 H 6.976410 6.361795 8.189921 7.671526 8.499651 35 H 6.175506 4.653175 7.112676 5.833088 6.969413 36 H 7.656981 6.333594 8.709464 7.566458 8.673583 37 H 6.515642 5.584488 7.613276 6.829173 7.753761 38 H 6.857552 5.123418 7.696291 6.194129 7.411252 39 H 8.699360 6.870711 9.568419 7.934345 9.231991 40 H 11.136051 10.171206 12.359094 11.493719 12.526811 41 H 11.131783 9.360252 12.045738 10.422739 11.726783 42 H 9.237772 8.468650 10.358259 9.676412 10.560765 43 H 2.933861 4.309152 4.265563 5.311129 5.296179 44 H 9.732517 8.151778 10.447831 8.987458 10.109508 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254305 3.315312 0.000000 34 H 9.860550 2.586412 1.779276 0.000000 35 H 8.209489 3.061822 4.262399 4.716025 0.000000 36 H 9.948453 2.505693 4.735633 4.530748 1.776280 37 H 9.061024 2.487798 4.900106 4.856847 1.774644 38 H 8.573000 4.032778 2.551114 3.470922 3.471071 39 H 10.371391 4.285233 4.506256 4.628191 3.475859 40 H 13.875748 4.519556 6.127139 4.669933 6.483468 41 H 12.857396 5.783722 6.574140 6.173511 5.530226 42 H 11.839555 4.719927 3.649179 2.548088 6.703196 43 H 6.631089 5.175624 4.582826 5.225085 5.926548 44 H 11.093451 6.855922 4.776515 5.183204 7.044359 45 H 4.584413 6.847276 5.922265 7.009759 6.633278 46 H 4.601479 5.550369 4.326308 5.843802 3.811787 47 H 2.671109 8.960847 7.679332 9.041082 8.128089 48 H 2.673002 8.033471 6.550629 8.193941 6.060846 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968042 4.812841 0.000000 39 H 3.090798 4.641433 2.413450 0.000000 40 H 5.004394 6.210148 6.009137 4.953679 0.000000 41 H 4.483351 6.254671 4.749605 2.504938 4.301250 42 H 6.199534 7.012995 4.499668 5.237226 4.204089 43 H 6.850908 5.680136 6.555631 8.257518 9.355004 44 H 7.085540 8.241591 3.658948 4.495536 6.698026 45 H 7.966144 6.713265 7.401888 9.220412 11.195450 46 H 5.504490 4.984676 4.192079 5.839706 9.393570 47 H 9.695151 8.521306 8.735853 10.632252 13.276069 48 H 7.813715 7.251169 6.270343 7.896643 11.817908 41 42 43 44 45 41 H 0.000000 42 H 6.003686 0.000000 43 H 10.426753 7.554464 0.000000 44 H 5.441008 4.163721 9.271378 0.000000 45 H 11.588569 9.308055 2.291569 10.231732 0.000000 46 H 8.329003 7.866806 4.771076 7.348414 4.296628 47 H 13.103847 11.201900 4.726096 11.404341 2.462559 48 H 10.348267 10.060807 6.330362 8.927311 4.962018 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488693 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3650894502 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3107455335 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2054. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2054. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2261 83. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000338 -0.000000865 -0.000000640 2 9 0.000000245 -0.000000279 0.000000373 3 9 -0.000000221 0.000000908 0.000000906 4 8 -0.000000187 0.000000370 0.000000212 5 7 0.000000388 -0.000000049 0.000000799 6 7 0.000000054 -0.000000197 -0.000000593 7 7 0.000000140 0.000000303 0.000001152 8 7 0.000000409 0.000000217 0.000001644 9 7 -0.000000154 -0.000000112 -0.000001117 10 6 0.000000013 0.000000095 0.000000220 11 6 -0.000000074 0.000000041 -0.000000340 12 6 0.000000223 -0.000000207 0.000000476 13 6 -0.000000016 0.000000356 0.000000349 14 6 -0.000000298 0.000000277 -0.000000598 15 6 -0.000000041 -0.000000337 -0.000000364 16 6 -0.000000074 0.000000107 0.000000425 17 6 -0.000000333 0.000000745 0.000000447 18 6 0.000000190 -0.000000522 -0.000000655 19 6 -0.000000026 0.000000315 0.000000565 20 6 -0.000000397 0.000000924 0.000000722 21 6 0.000000307 -0.000000223 0.000001265 22 6 0.000000299 -0.000000848 -0.000000755 23 6 -0.000000232 0.000000723 0.000000688 24 6 -0.000000006 -0.000000435 -0.000000830 25 6 0.000000170 0.000000128 0.000001466 26 6 0.000000123 -0.000000738 -0.000000985 27 6 -0.000000092 -0.000000063 -0.000000654 28 6 0.000000132 -0.000000632 -0.000001093 29 6 -0.000000185 -0.000000002 -0.000000700 30 6 -0.000000038 -0.000000236 -0.000001027 31 6 -0.000000259 -0.000000237 -0.000000958 32 1 0.000000036 -0.000000212 -0.000000312 33 1 0.000000276 -0.000000333 0.000000370 34 1 0.000000350 -0.000000474 0.000000420 35 1 -0.000000406 0.000000479 -0.000000581 36 1 -0.000000404 0.000000508 -0.000000463 37 1 -0.000000336 0.000000195 -0.000000926 38 1 -0.000000132 0.000000454 0.000000510 39 1 -0.000000379 0.000000913 0.000000466 40 1 0.000000087 0.000000140 0.000000629 41 1 -0.000000504 0.000001259 0.000000782 42 1 0.000000496 -0.000000403 0.000001231 43 1 0.000000438 -0.000001160 -0.000000835 44 1 0.000000131 0.000000531 0.000001739 45 1 0.000000301 -0.000001007 -0.000001098 46 1 -0.000000203 0.000000158 -0.000000482 47 1 0.000000187 -0.000000876 -0.000001234 48 1 -0.000000335 0.000000300 -0.000000615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001739 RMS 0.000000589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000026 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 28 DE= 7.46D-11 DEPred=-1.64D-12 R=-4.56D+01 Trust test=-4.56D+01 RLast= 3.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00137 0.00318 0.00370 0.00486 0.00539 Eigenvalues --- 0.00824 0.01006 0.01312 0.01371 0.01516 Eigenvalues --- 0.01813 0.01863 0.01876 0.02044 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02163 0.02171 Eigenvalues --- 0.02179 0.02195 0.02202 0.02207 0.02222 Eigenvalues --- 0.02236 0.02244 0.02254 0.02263 0.02286 Eigenvalues --- 0.02462 0.02488 0.02512 0.02812 0.04001 Eigenvalues --- 0.04644 0.04928 0.05079 0.05492 0.05655 Eigenvalues --- 0.05676 0.05701 0.05887 0.06584 0.06740 Eigenvalues --- 0.07410 0.07954 0.08342 0.09224 0.12464 Eigenvalues --- 0.14807 0.15156 0.15842 0.15915 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16005 0.16010 Eigenvalues --- 0.16062 0.16106 0.16274 0.16627 0.17173 Eigenvalues --- 0.17251 0.19391 0.20242 0.21896 0.22233 Eigenvalues --- 0.22650 0.22805 0.23432 0.23886 0.24096 Eigenvalues --- 0.24510 0.24724 0.24833 0.24988 0.25019 Eigenvalues --- 0.25178 0.25638 0.25868 0.26330 0.27470 Eigenvalues --- 0.28204 0.28943 0.29606 0.31371 0.31765 Eigenvalues --- 0.32823 0.33341 0.34228 0.34450 0.34467 Eigenvalues --- 0.34501 0.34610 0.34756 0.34930 0.35339 Eigenvalues --- 0.35358 0.35407 0.35454 0.35490 0.35520 Eigenvalues --- 0.35564 0.35898 0.35948 0.36045 0.36204 Eigenvalues --- 0.37030 0.41211 0.41583 0.42367 0.42775 Eigenvalues --- 0.42886 0.44713 0.44959 0.45370 0.45944 Eigenvalues --- 0.46485 0.46857 0.47092 0.47459 0.47722 Eigenvalues --- 0.48439 0.49041 0.49699 0.50160 0.52255 Eigenvalues --- 0.52819 0.53818 0.55274 0.56236 0.60613 Eigenvalues --- 0.64877 0.65679 1.26625 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.26333278D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36720057D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 -0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59495 -0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 -0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 -0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 -0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 -0.00000 0.00000 -0.00000 -0.00000 1.86151 A3 2.09059 0.00000 0.00000 0.00000 0.00000 2.09060 A4 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 -0.00000 0.00000 -0.00000 -0.00000 2.26832 A6 1.95702 0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 0.00000 0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 -0.00000 0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 0.00000 0.00000 -0.00000 -0.00000 1.90030 A11 1.93689 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 -0.00000 0.00000 -0.00000 -0.00000 1.92264 A13 1.90726 0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.94453 -0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 -0.00000 0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 -0.00000 0.00000 -0.00000 -0.00000 1.92505 A19 1.91038 -0.00000 0.00000 -0.00000 -0.00000 1.91038 A20 1.88470 0.00000 0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 0.00000 0.00000 0.00000 0.00000 1.91835 A22 1.90272 -0.00000 0.00000 0.00000 0.00000 1.90272 A23 1.88349 -0.00000 0.00000 -0.00000 -0.00000 1.88349 A24 1.89623 -0.00000 0.00000 -0.00000 -0.00000 1.89623 A25 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90749 0.00000 0.00000 -0.00000 -0.00000 1.90749 A27 2.14424 0.00000 0.00000 -0.00000 -0.00000 2.14424 A28 2.10457 -0.00000 0.00000 0.00000 0.00000 2.10457 A29 2.03435 -0.00000 0.00000 -0.00000 -0.00000 2.03435 A30 1.91942 -0.00000 0.00000 0.00000 0.00000 1.91942 A31 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A32 1.92369 -0.00000 0.00000 -0.00000 -0.00000 1.92369 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89706 A35 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A38 2.17768 -0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.08186 0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04553 0.00000 0.00000 0.00000 0.00000 2.04553 A41 2.15578 -0.00000 0.00000 -0.00000 -0.00000 2.15577 A42 2.13192 -0.00000 0.00000 0.00000 0.00000 2.13192 A43 2.05488 -0.00000 0.00000 0.00000 0.00000 2.05488 A44 2.09637 0.00000 0.00000 -0.00000 -0.00000 2.09637 A45 2.00160 -0.00000 0.00000 -0.00000 -0.00000 2.00160 A46 2.07282 -0.00000 0.00000 -0.00000 -0.00000 2.07282 A47 2.20865 0.00000 0.00000 0.00000 0.00000 2.20865 A48 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 A49 2.11211 -0.00000 0.00000 0.00000 0.00000 2.11211 A50 2.12194 -0.00000 0.00000 -0.00000 -0.00000 2.12194 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12322 -0.00000 0.00000 -0.00000 -0.00000 2.12322 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 1.92807 -0.00000 0.00000 -0.00000 -0.00000 1.92807 A55 2.14073 0.00000 0.00000 -0.00000 -0.00000 2.14073 A56 2.21437 0.00000 0.00000 0.00000 0.00000 2.21437 A57 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A58 2.11025 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.08999 A78 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10278 -0.00000 0.00000 -0.00000 -0.00000 2.10278 A80 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A81 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A82 2.09328 -0.00000 0.00000 0.00000 0.00000 2.09328 A83 2.09586 0.00000 0.00000 0.00000 0.00000 2.09586 A84 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 A85 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12107 0.00000 0.00000 0.00000 0.00000 -3.12107 D3 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D4 3.12494 -0.00000 0.00000 0.00000 0.00000 3.12494 D5 -2.84355 0.00000 0.00000 -0.00000 -0.00000 -2.84355 D6 -0.75946 -0.00000 0.00000 -0.00000 -0.00000 -0.75947 D7 1.35325 -0.00000 0.00000 -0.00000 -0.00000 1.35325 D8 3.00371 -0.00000 0.00000 -0.00000 -0.00000 3.00371 D9 0.01494 -0.00000 0.00000 -0.00000 -0.00000 0.01494 D10 -1.01660 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-8.525018D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664401 2.622765 2 9 0 -3.555853 -0.969131 1.768336 3 9 0 -6.961812 -0.892978 -1.449287 4 8 0 -0.770954 0.251595 -1.224664 5 7 0 -2.109160 1.983782 0.749148 6 7 0 1.548944 -1.080076 0.259548 7 7 0 -1.832919 2.689717 -0.368490 8 7 0 -3.694811 3.487533 0.625661 9 7 0 8.590531 0.979996 -1.725806 10 6 0 -1.492860 -0.226083 -0.115078 11 6 0 -0.877929 -1.596629 0.293739 12 6 0 -1.355126 0.789128 1.047529 13 6 0 -2.971500 -0.419447 -0.464914 14 6 0 -0.803468 -2.546280 -0.903101 15 6 0 0.481907 -1.425988 0.908976 16 6 0 -3.932427 -0.776905 0.480844 17 6 0 -3.422347 -0.231623 -1.772449 18 6 0 2.645810 -0.977210 1.082635 19 6 0 -5.275402 -0.941792 0.182407 20 6 0 -4.759811 -0.387366 -2.124196 21 6 0 -3.227281 2.461608 1.316818 22 6 0 2.399119 -1.256211 2.404359 23 6 0 -5.667104 -0.739839 -1.134731 24 6 0 3.931034 -0.573823 0.499593 25 6 0 -2.812047 3.580253 -0.395606 26 6 0 5.129825 -0.655447 1.223764 27 6 0 3.964129 -0.089754 -0.816950 28 6 0 6.329463 -0.255648 0.656738 29 6 0 5.158992 0.311265 -1.394570 30 6 0 6.349582 0.232046 -0.658456 31 6 0 7.584881 0.644221 -1.247512 32 1 0 -1.542633 -2.019851 1.054480 33 1 0 -0.300448 1.052192 1.158489 34 1 0 -1.726031 0.385123 1.988281 35 1 0 -0.126061 -2.143096 -1.657141 36 1 0 -1.792346 -2.676701 -1.350658 37 1 0 -0.432895 -3.524756 -0.586518 38 1 0 -0.969629 1.204764 -1.298565 39 1 0 -2.689632 0.037796 -2.525143 40 1 0 -5.988799 -1.215294 0.951090 41 1 0 -5.101276 -0.239677 -3.142957 42 1 0 -3.649752 2.040203 2.217970 43 1 0 3.081132 -1.233117 3.242841 44 1 0 -2.880763 4.322622 -1.178468 45 1 0 5.131358 -1.046978 2.236294 46 1 0 3.035152 -0.032147 -1.374391 47 1 0 7.254496 -0.322828 1.220378 48 1 0 5.179388 0.688052 -2.412252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443493 0.000000 3 F 8.753986 4.686091 0.000000 4 O 4.558926 4.266601 6.299780 0.000000 5 N 4.998837 3.442580 6.054510 2.947406 0.000000 6 N 2.562469 5.324256 8.682631 3.059111 4.796734 7 N 5.879788 4.574023 6.348966 2.793787 1.350469 8 N 7.090677 4.602920 5.845304 4.737503 2.188791 9 N 9.348452 12.788383 15.667158 9.403143 11.027981 10 C 3.819709 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120812 6.367644 2.394353 3.813485 12 C 3.595586 2.907617 6.363843 2.406878 1.443882 13 C 4.992524 2.372978 4.137125 2.422793 2.827205 14 C 3.952137 4.147240 6.399760 2.816482 4.995620 15 C 1.750776 4.153399 7.826522 2.989376 4.285523 16 C 5.224041 1.355136 3.593890 3.736507 3.319289 17 C 6.226583 3.619240 3.615195 2.750174 3.604293 18 C 2.538183 6.239460 9.936001 4.302077 5.611455 19 C 6.539887 2.339395 2.347080 4.867656 4.348019 20 C 7.383137 4.115795 2.357955 4.138648 4.572132 21 C 5.877050 3.475888 5.731605 4.168552 1.341924 22 C 1.713894 5.995717 10.129637 5.049025 5.793259 23 C 7.492604 3.596909 1.341143 4.996330 4.860666 24 C 3.977812 7.603910 11.070414 5.075733 6.564112 25 C 7.021220 5.092424 6.191977 3.991661 2.086440 26 C 4.708228 8.708384 12.385850 6.452651 7.719695 27 C 4.964740 8.000446 10.973659 4.764846 6.605835 28 C 6.082119 9.973173 13.472176 7.362940 8.731205 29 C 6.284175 9.359054 12.180602 5.932679 7.760082 30 C 6.762410 10.268874 13.382237 7.143038 8.752156 31 C 8.187733 11.653935 14.629080 8.365085 9.987768 32 H 2.799489 2.380474 6.075046 3.308996 4.055029 33 H 3.259629 3.880118 7.413362 2.557684 2.075297 34 H 3.275449 2.287056 6.392481 3.354552 2.058627 35 H 4.394583 4.987540 6.952228 2.517433 5.172430 36 H 4.823997 3.969115 5.469439 3.103874 5.121489 37 H 3.893217 4.672197 7.092064 3.844781 5.910825 38 H 5.153871 4.562921 6.350550 0.976455 2.469519 39 H 6.420449 4.494241 4.502813 2.327721 3.852894 40 H 6.956523 2.578316 2.610068 5.840512 5.032541 41 H 8.336566 5.200119 2.599406 4.761606 5.389342 42 H 5.765099 3.044187 5.746483 4.830976 2.129330 43 H 2.451459 6.803927 11.090197 6.082889 6.595913 44 H 7.966712 6.094427 6.628030 4.585487 3.127499 45 H 4.442547 8.700154 12.643258 6.964324 7.988881 46 H 4.885520 7.361794 10.034237 3.819603 5.919234 47 H 6.788877 10.843505 14.476035 8.409283 9.655079 48 H 7.107345 9.824866 12.281518 6.083372 8.049614 6 7 8 9 10 6 N 0.000000 7 N 5.103212 0.000000 8 N 6.963768 2.256432 0.000000 9 N 7.600623 10.649590 12.757224 0.000000 10 C 3.181544 2.946481 4.380437 10.282210 0.000000 11 C 2.481473 4.441094 5.821830 10.018447 1.556813 12 C 3.542381 2.417774 3.596316 10.326854 1.549607 13 C 4.625548 3.312486 4.120319 11.714472 1.531716 14 C 3.005885 5.362952 6.863227 10.067704 2.545497 15 C 1.296140 4.891766 6.455070 8.858929 2.527482 16 C 5.494207 4.140866 4.273507 12.836685 2.570995 17 C 5.437151 3.609932 4.433654 12.073915 2.543586 18 C 1.375197 5.967506 7.768283 6.859862 4.373476 19 C 6.826183 5.034087 4.723734 14.127938 3.861135 20 C 6.779562 4.595393 4.869371 13.426094 3.838689 21 C 6.039343 2.199213 1.322424 12.292819 3.504600 22 C 2.313879 6.416322 7.924825 7.771259 4.749340 23 C 7.357385 5.200957 4.985940 14.373146 4.327580 24 C 2.447093 6.680376 8.640834 5.392371 5.469677 25 C 6.416085 1.323813 1.353091 11.770707 4.038211 26 C 3.732657 7.887027 9.767098 4.832300 6.770288 27 C 2.823598 6.444559 8.575399 4.834664 5.503630 28 C 4.867320 8.737892 10.700395 3.509382 7.860364 29 C 4.207658 7.456319 9.620802 3.511749 6.795070 30 C 5.060683 8.548541 10.636587 2.592396 7.874581 31 C 6.455770 9.677381 11.782388 1.163117 9.189408 32 H 3.327603 4.928402 5.928494 10.927492 2.141949 33 H 2.962248 2.713230 4.211471 9.347399 2.162823 34 H 3.982561 3.298021 3.918900 10.980882 2.202739 35 H 2.758505 5.284891 7.046357 9.259449 2.814433 36 H 4.038093 5.455707 6.747072 11.014368 2.760774 37 H 3.258830 6.373953 7.828261 10.149531 3.496716 38 H 3.740511 1.953304 4.042313 9.572341 1.929180 39 H 5.193233 3.523890 4.778979 11.347632 2.703758 40 H 7.570606 5.853353 5.242601 14.984723 4.725327 41 H 7.517230 5.192415 5.483860 13.818882 4.710510 42 H 6.371656 3.226844 2.152265 12.903562 3.902736 43 H 3.357239 7.251085 8.663000 7.742015 5.762910 44 H 7.132976 2.102480 2.148238 11.960908 4.873171 45 H 4.091737 8.321595 10.052721 5.636731 7.076941 46 H 2.444734 5.667318 7.853709 5.657752 4.703868 47 H 5.835233 9.704692 11.608611 3.487455 8.849239 48 H 4.841995 7.573380 9.788637 3.491753 7.115584 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068517 0.000000 15 C 1.502261 2.881081 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851802 4.482293 17 C 3.550554 3.642473 1.395775 3.601657 4.884644 18 C 3.663710 4.373634 5.853220 4.278159 2.216762 19 C 4.447357 4.371851 2.449455 4.873491 5.823140 20 C 4.730510 4.799568 2.439733 4.669543 6.144467 21 C 4.799524 2.524810 3.397127 5.990146 5.388674 22 C 3.912754 4.485394 6.146255 4.781227 2.437354 23 C 5.070583 5.068841 2.795994 5.193442 6.515970 24 C 4.920836 5.486471 6.971304 5.317296 3.576347 25 C 5.569211 3.463471 4.003477 6.467329 6.133068 26 C 6.151737 6.646236 8.278816 6.580483 4.721860 27 C 5.191322 5.704664 6.952379 5.363946 4.109771 28 C 7.340061 7.765127 9.369784 7.652372 5.968855 29 C 6.552469 6.973230 8.216027 6.630085 5.495407 30 C 7.515825 7.910958 9.345826 7.677568 6.295675 31 C 8.889095 9.231032 10.638658 8.981220 7.706391 32 H 1.095297 2.815239 2.628976 2.157687 2.114854 33 H 2.845615 1.092639 3.454805 4.177581 2.610692 34 H 2.741914 1.088946 2.866478 4.219519 3.052870 35 H 2.160986 4.174180 3.533963 1.090877 2.732915 36 H 2.169506 4.237267 2.696320 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223607 2.413611 2.709340 3.775491 3.728411 39 H 3.728231 3.887080 2.129099 3.586933 4.898418 40 H 5.167061 5.049548 3.426738 5.665440 6.474272 41 H 5.611494 5.714215 3.426394 5.367358 6.999817 42 H 4.961070 2.863638 3.702401 6.235242 5.549644 43 H 4.950101 5.346892 7.144499 5.831238 3.498585 44 H 6.419990 4.446145 4.796312 7.181421 6.979362 45 H 6.339335 6.845358 8.564265 6.879380 4.850033 46 H 4.532379 5.080820 6.087448 4.612806 3.698056 47 H 8.283571 8.682852 10.364388 8.624597 6.868908 48 H 7.016640 7.394604 8.453145 6.966563 6.129115 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608742 6.747587 0.000000 19 C 1.385581 2.785608 7.972281 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418194 4.103062 6.809809 4.130958 4.722910 22 C 6.634615 7.237746 1.373191 7.995887 8.515455 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866105 7.703991 1.467808 9.219245 9.080188 25 C 4.583475 4.098605 7.262497 5.181805 4.745925 26 C 9.093464 9.071745 2.508741 10.461127 10.444405 27 C 8.031939 7.449371 2.476685 9.332396 8.826357 28 C 10.276626 10.049842 3.777743 11.634805 11.433413 29 C 9.346400 8.606793 3.756700 10.627021 9.970109 30 C 10.394022 9.846144 4.267508 11.714316 11.222774 31 C 11.732656 11.054489 5.696758 13.036372 12.418702 32 H 2.754104 3.837005 4.316358 3.981996 4.808245 33 H 4.122629 4.470439 3.578360 5.447832 5.721386 34 H 2.913908 4.171445 4.667884 4.197609 5.168464 35 H 4.574481 3.812154 4.068038 5.598462 4.977184 36 H 3.397583 2.968705 5.339140 4.182329 3.826912 37 H 4.575661 4.603040 4.330645 5.541916 5.561463 38 H 3.983902 2.881597 4.847940 5.033951 4.193092 39 H 3.353243 1.084438 6.520218 3.869964 2.151084 40 H 2.154526 3.869361 8.638892 1.083796 3.413687 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321688 4.597429 7.073038 3.959615 5.097031 43 H 7.551607 8.273533 2.218441 8.904088 9.539431 44 H 5.464841 4.624638 7.983972 5.941408 5.158411 45 H 9.236165 9.481598 2.741122 10.608024 10.829782 46 H 7.248704 6.472830 2.661148 8.503904 7.838994 47 H 11.220532 11.088747 4.656949 12.588044 12.471323 48 H 9.671674 8.674387 4.626699 10.894553 10.001358 21 22 23 24 25 21 C 0.000000 22 C 6.830907 0.000000 23 C 4.712971 8.823590 0.000000 24 C 7.818131 2.537824 9.737701 0.000000 25 C 2.087147 7.641167 5.230760 7.970375 0.000000 26 C 8.919972 3.035042 11.051845 1.402920 9.145318 27 C 7.923306 3.766526 9.658376 1.403105 7.717710 28 C 9.957436 4.416210 12.139251 2.424540 9.969392 29 C 9.072219 4.950328 10.880105 2.424689 8.673043 30 C 10.029404 5.215544 12.065327 2.799978 9.757819 31 C 11.259731 6.621174 13.324543 4.229257 10.837073 32 H 4.794823 4.235886 4.841728 5.688578 5.922443 33 H 3.252364 3.764117 6.105016 4.580776 3.887728 34 H 2.648849 4.459144 5.152746 5.927745 4.131731 35 H 6.298039 4.864040 5.739790 4.855321 6.446915 36 H 5.964619 5.803992 4.337257 6.372017 6.411036 37 H 6.875160 4.702334 5.954262 5.378802 7.495196 38 H 3.676530 5.578217 5.086707 5.514820 3.138915 39 H 4.574341 7.202071 3.376877 7.304541 4.135083 40 H 4.612954 8.512980 2.163377 9.950800 5.907843 41 H 5.540613 9.384135 2.145529 9.744868 5.232625 42 H 1.080805 6.891293 4.799890 8.200870 3.147107 43 H 7.560200 1.081076 9.794799 2.946593 8.434239 44 H 3.132076 8.475682 5.778764 8.555212 1.081067 45 H 9.111666 2.745388 11.316578 2.163513 9.562210 46 H 7.258063 4.022664 8.734272 2.146586 6.942419 47 H 10.845737 5.084063 13.141087 3.409975 10.916993 48 H 9.366084 5.891502 11.014414 3.410213 8.734685 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812632 6.127965 8.077160 7.506246 8.384047 33 H 5.692816 4.836633 6.776277 6.072278 6.942393 34 H 6.976391 6.361820 8.189907 7.671550 8.499657 35 H 6.175520 4.653149 7.112686 5.833063 6.969406 36 H 7.656995 6.333573 8.709473 7.566437 8.673577 37 H 6.515666 5.584456 7.613294 6.829143 7.753755 38 H 6.857541 5.123446 7.696282 6.194155 7.411259 39 H 8.699356 6.870715 9.568415 7.934348 9.231990 40 H 11.136048 10.171213 12.359091 11.493726 12.526814 41 H 11.131781 9.360254 12.045736 10.422739 11.726782 42 H 9.237745 8.468686 10.358239 9.676447 10.560773 43 H 2.933857 4.309161 4.265563 5.311139 5.296185 44 H 9.732492 8.151828 10.447814 8.987510 10.109525 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395079 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254314 3.315311 0.000000 34 H 9.860557 2.586411 1.779276 0.000000 35 H 8.209481 3.061822 4.262399 4.716026 0.000000 36 H 9.948445 2.505693 4.735633 4.530748 1.776280 37 H 9.061016 2.487797 4.900106 4.856845 1.774644 38 H 8.573008 4.032777 2.551116 3.470923 3.471074 39 H 10.371389 4.285233 4.506256 4.628192 3.475861 40 H 13.875750 4.519557 6.127140 4.669934 6.483469 41 H 12.857394 5.783722 6.574139 6.173513 5.530228 42 H 11.839566 4.719925 3.649178 2.548087 6.703198 43 H 6.631095 5.175623 4.582821 5.225078 5.926548 44 H 11.093472 6.855918 4.776516 5.183204 7.044361 45 H 4.584413 6.847286 5.922221 7.009723 6.633308 46 H 4.601479 5.550360 4.326372 5.843846 3.811735 47 H 2.671109 8.960853 7.679303 9.041058 8.128107 48 H 2.673002 8.033463 6.550678 8.193977 6.060807 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968040 4.812842 0.000000 39 H 3.090797 4.641433 2.413446 0.000000 40 H 5.004395 6.210147 6.009134 4.953679 0.000000 41 H 4.483351 6.254671 4.749600 2.504938 4.301250 42 H 6.199536 7.012994 4.499670 5.237231 4.204091 43 H 6.850909 5.680139 6.555630 8.257516 9.355003 44 H 7.085536 8.241590 3.658947 4.495531 6.698016 45 H 7.966173 6.713313 7.401866 9.220407 11.195444 46 H 5.504450 4.984617 4.192132 5.839715 9.393582 47 H 9.695169 8.521337 8.735837 10.632246 13.276063 48 H 7.813681 7.251122 6.270383 7.896648 11.817918 41 42 43 44 45 41 H 0.000000 42 H 6.003692 0.000000 43 H 10.426751 7.554454 0.000000 44 H 5.440998 4.163721 9.271375 0.000000 45 H 11.588567 9.308003 2.291552 10.231681 0.000000 46 H 8.329007 7.866869 4.771087 7.348499 4.296628 47 H 13.103843 11.201862 4.726092 11.404304 2.462558 48 H 10.348269 10.060863 6.330374 8.927394 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864659 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3650813491 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3107374389 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2403. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3180 636. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2403. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2229 2029. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000282 -0.000000690 -0.000000471 2 9 0.000000163 -0.000000241 0.000000166 3 9 -0.000000507 0.000000875 0.000000806 4 8 -0.000000184 0.000000421 0.000000185 5 7 0.000000090 -0.000000036 0.000001017 6 7 -0.000000192 -0.000000225 -0.000000443 7 7 -0.000000076 -0.000000134 0.000001245 8 7 0.000000130 -0.000000073 0.000001424 9 7 -0.000000256 -0.000000154 -0.000001055 10 6 -0.000000162 0.000000225 0.000000225 11 6 0.000000055 -0.000000226 -0.000000256 12 6 0.000000231 -0.000000091 0.000000451 13 6 -0.000000322 0.000000236 0.000000428 14 6 -0.000000389 0.000000367 -0.000000546 15 6 0.000000166 -0.000000288 -0.000000688 16 6 0.000000350 0.000000178 0.000000384 17 6 -0.000000133 0.000000742 0.000000677 18 6 0.000000099 -0.000000442 -0.000000634 19 6 -0.000000056 0.000000298 0.000000635 20 6 -0.000000293 0.000000974 0.000000526 21 6 0.000000898 -0.000000318 0.000001282 22 6 0.000000313 -0.000000998 -0.000000782 23 6 -0.000000138 0.000000702 0.000000896 24 6 0.000000034 -0.000000463 -0.000000767 25 6 0.000000437 0.000000733 0.000001532 26 6 0.000000346 -0.000000685 -0.000001043 27 6 -0.000000119 -0.000000025 -0.000000702 28 6 0.000000044 -0.000000627 -0.000001276 29 6 -0.000000073 0.000000046 -0.000000673 30 6 -0.000000045 -0.000000325 -0.000000802 31 6 -0.000000208 -0.000000189 -0.000001026 32 1 0.000000055 -0.000000215 -0.000000328 33 1 0.000000227 -0.000000302 0.000000381 34 1 0.000000386 -0.000000443 0.000000332 35 1 -0.000000405 0.000000472 -0.000000590 36 1 -0.000000377 0.000000493 -0.000000470 37 1 -0.000000318 0.000000176 -0.000000963 38 1 -0.000000035 0.000000380 0.000000532 39 1 -0.000000430 0.000000895 0.000000456 40 1 0.000000079 0.000000133 0.000000660 41 1 -0.000000542 0.000001259 0.000000732 42 1 0.000000499 -0.000000361 0.000001145 43 1 0.000000483 -0.000001174 -0.000000837 44 1 0.000000077 0.000000569 0.000001708 45 1 0.000000287 -0.000001072 -0.000001105 46 1 -0.000000235 0.000000198 -0.000000495 47 1 0.000000122 -0.000000909 -0.000001261 48 1 -0.000000358 0.000000333 -0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001708 RMS 0.000000599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000342 RMS 0.000000068 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 29 DE= -5.32D-11 DEPred=-8.53D-12 R= 6.24D+00 Trust test= 6.24D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00163 0.00302 0.00370 0.00476 0.00540 Eigenvalues --- 0.00825 0.01007 0.01291 0.01376 0.01517 Eigenvalues --- 0.01813 0.01866 0.01878 0.02044 0.02060 Eigenvalues --- 0.02122 0.02130 0.02158 0.02163 0.02171 Eigenvalues --- 0.02179 0.02196 0.02202 0.02207 0.02223 Eigenvalues --- 0.02240 0.02244 0.02254 0.02263 0.02311 Eigenvalues --- 0.02460 0.02488 0.02511 0.02813 0.03999 Eigenvalues --- 0.04659 0.04929 0.05074 0.05474 0.05653 Eigenvalues --- 0.05670 0.05701 0.05884 0.06571 0.06750 Eigenvalues --- 0.07408 0.07952 0.08334 0.09222 0.12458 Eigenvalues --- 0.14789 0.15145 0.15824 0.15907 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16010 Eigenvalues --- 0.16060 0.16103 0.16254 0.16631 0.17129 Eigenvalues --- 0.17234 0.19415 0.20252 0.21882 0.22228 Eigenvalues --- 0.22651 0.22797 0.23419 0.23887 0.24078 Eigenvalues --- 0.24498 0.24700 0.24829 0.24991 0.25018 Eigenvalues --- 0.25177 0.25645 0.25865 0.26348 0.27462 Eigenvalues --- 0.28219 0.28945 0.29607 0.31382 0.31767 Eigenvalues --- 0.32818 0.33331 0.34242 0.34450 0.34469 Eigenvalues --- 0.34500 0.34616 0.34748 0.34940 0.35339 Eigenvalues --- 0.35357 0.35410 0.35442 0.35483 0.35520 Eigenvalues --- 0.35567 0.35899 0.35944 0.36030 0.36203 Eigenvalues --- 0.37042 0.41128 0.41586 0.42357 0.42754 Eigenvalues --- 0.42883 0.44679 0.44936 0.45369 0.45964 Eigenvalues --- 0.46482 0.46860 0.47084 0.47465 0.47707 Eigenvalues --- 0.48440 0.49058 0.49684 0.50197 0.52263 Eigenvalues --- 0.52818 0.53814 0.55265 0.56238 0.60589 Eigenvalues --- 0.64821 0.65698 1.26528 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-7.25500201D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.62836157D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004816 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 -0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 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 0.000312 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.868935D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748935 -1.664389 2.622775 2 9 0 -3.555851 -0.969117 1.768344 3 9 0 -6.961814 -0.892993 -1.449276 4 8 0 -0.770955 0.251581 -1.224669 5 7 0 -2.109156 1.983788 0.749126 6 7 0 1.548942 -1.080075 0.259554 7 7 0 -1.832910 2.689714 -0.368516 8 7 0 -3.694805 3.487540 0.625619 9 7 0 8.590525 0.980019 -1.725795 10 6 0 -1.492861 -0.226087 -0.115078 11 6 0 -0.877930 -1.596629 0.293751 12 6 0 -1.355126 0.789136 1.047520 13 6 0 -2.971501 -0.419453 -0.464911 14 6 0 -0.803470 -2.546290 -0.903081 15 6 0 0.481906 -1.425984 0.908986 16 6 0 -3.932427 -0.776903 0.480851 17 6 0 -3.422349 -0.231641 -1.772447 18 6 0 2.645810 -0.977209 1.082638 19 6 0 -5.275403 -0.941792 0.182417 20 6 0 -4.759813 -0.387387 -2.124191 21 6 0 -3.227279 2.461620 1.316787 22 6 0 2.399122 -1.256207 2.404364 23 6 0 -5.667105 -0.739851 -1.134722 24 6 0 3.931033 -0.573823 0.499595 25 6 0 -2.812035 3.580253 -0.395643 26 6 0 5.129837 -0.655532 1.223734 27 6 0 3.964113 -0.089665 -0.816916 28 6 0 6.329474 -0.255728 0.656711 29 6 0 5.158975 0.311361 -1.394533 30 6 0 6.349578 0.232057 -0.658449 31 6 0 7.584877 0.644239 -1.247503 32 1 0 -1.542634 -2.019845 1.054496 33 1 0 -0.300447 1.052199 1.158477 34 1 0 -1.726032 0.385141 1.988275 35 1 0 -0.126066 -2.143111 -1.657126 36 1 0 -1.792350 -2.676716 -1.350636 37 1 0 -0.432895 -3.524763 -0.586492 38 1 0 -0.969624 1.204750 -1.298575 39 1 0 -2.689635 0.037771 -2.525144 40 1 0 -5.988798 -1.215288 0.951104 41 1 0 -5.101280 -0.239707 -3.142953 42 1 0 -3.649755 2.040222 2.217940 43 1 0 3.081138 -1.233106 3.242843 44 1 0 -2.880747 4.322616 -1.178511 45 1 0 5.131380 -1.047140 2.236236 46 1 0 3.035126 -0.031995 -1.374334 47 1 0 7.254517 -0.322976 1.220326 48 1 0 5.179360 0.688217 -2.412189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443494 0.000000 3 F 8.753987 4.686091 0.000000 4 O 4.558930 4.266601 6.299780 0.000000 5 N 4.998844 3.442583 6.054513 2.947405 0.000000 6 N 2.562470 5.324254 8.682630 3.059109 4.796730 7 N 5.879793 4.574029 6.348975 2.793786 1.350469 8 N 7.090687 4.602925 5.845306 4.737499 2.188791 9 N 9.348449 12.788378 15.667159 9.403141 11.027963 10 C 3.819712 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367644 2.394353 3.813486 12 C 3.595593 2.907617 6.363843 2.406878 1.443882 13 C 4.992526 2.372978 4.137125 2.422793 2.827206 14 C 3.952135 4.147239 6.399759 2.816480 4.995620 15 C 1.750776 4.153398 7.826522 2.989376 4.285523 16 C 5.224043 1.355136 3.593891 3.736507 3.319292 17 C 6.226585 3.619240 3.615195 2.750174 3.604293 18 C 2.538183 6.239460 9.936001 4.302078 5.611456 19 C 6.539888 2.339395 2.347080 4.867657 4.348022 20 C 7.383138 4.115794 2.357955 4.138648 4.572133 21 C 5.877060 3.475891 5.731604 4.168549 1.341924 22 C 1.713894 5.995720 10.129639 5.049029 5.793268 23 C 7.492605 3.596909 1.341144 4.996331 4.860668 24 C 3.977811 7.603908 11.070414 5.075733 6.564109 25 C 7.021227 5.092432 6.191990 3.991660 2.086440 26 C 4.708228 8.708393 12.385854 6.452664 7.719734 27 C 4.964736 8.000430 10.973654 4.764827 6.605778 28 C 6.082118 9.973180 13.472180 7.362951 8.731235 29 C 6.284171 9.359039 12.180599 5.932663 7.760027 30 C 6.762407 10.268869 13.382238 7.143037 8.752144 31 C 8.187730 11.653930 14.629080 8.365083 9.987753 32 H 2.799489 2.380474 6.075046 3.308997 4.055031 33 H 3.259636 3.880118 7.413363 2.557685 2.075296 34 H 3.275458 2.287055 6.392479 3.354552 2.058627 35 H 4.394583 4.987538 6.952225 2.517429 5.172426 36 H 4.823995 3.969114 5.469438 3.103874 5.121490 37 H 3.893213 4.672198 7.092065 3.844779 5.910826 38 H 5.153872 4.562923 6.350557 0.976454 2.469517 39 H 6.420451 4.494240 4.502813 2.327721 3.852893 40 H 6.956523 2.578315 2.610069 5.840512 5.032544 41 H 8.336568 5.200119 2.599406 4.761606 5.389343 42 H 5.765112 3.044187 5.746473 4.830972 2.129329 43 H 2.451461 6.803930 11.090200 6.082893 6.595922 44 H 7.966718 6.094436 6.628046 4.585486 3.127499 45 H 4.442548 8.700172 12.643262 6.964344 7.988954 46 H 4.885516 7.361767 10.034228 3.819563 5.919130 47 H 6.788878 10.843519 14.476041 8.409300 9.655132 48 H 7.107341 9.824843 12.281512 6.083346 8.049528 6 7 8 9 10 6 N 0.000000 7 N 5.103205 0.000000 8 N 6.963763 2.256432 0.000000 9 N 7.600624 10.649567 12.757200 0.000000 10 C 3.181542 2.946482 4.380435 10.282207 0.000000 11 C 2.481472 4.441095 5.821830 10.018449 1.556813 12 C 3.542379 2.417774 3.596315 10.326843 1.549607 13 C 4.625546 3.312492 4.120318 11.714470 1.531715 14 C 3.005886 5.362951 6.863224 10.067714 2.545497 15 C 1.296140 4.891764 6.455070 8.858929 2.527482 16 C 5.494205 4.140873 4.273510 12.836682 2.570995 17 C 5.437150 3.609938 4.433651 12.073916 2.543586 18 C 1.375197 5.967504 7.768285 6.859860 4.373477 19 C 6.826181 5.034096 4.723738 14.127937 3.861135 20 C 6.779561 4.595401 4.869369 13.426096 3.838689 21 C 6.039340 2.199213 1.322424 12.292800 3.504599 22 C 2.313880 6.416327 7.924836 7.771254 4.749344 23 C 7.357384 5.200966 4.985941 14.373147 4.327580 24 C 2.447094 6.680369 8.640831 5.392370 5.469677 25 C 6.416078 1.323813 1.353091 11.770680 4.038212 26 C 3.732651 7.887064 9.767144 4.832299 6.770300 27 C 2.823606 6.444493 8.575333 4.834664 5.503613 28 C 4.867317 8.737919 10.700430 3.509381 7.860373 29 C 4.207664 7.456255 9.620736 3.511748 6.795055 30 C 5.060684 8.548523 10.636571 2.592396 7.874579 31 C 6.455772 9.677360 11.782367 1.163117 9.189405 32 H 3.327603 4.928404 5.928496 10.927493 2.141950 33 H 2.962245 2.713228 4.211471 9.347386 2.162824 34 H 3.982560 3.298021 3.918900 10.980872 2.202739 35 H 2.758507 5.284887 7.046351 9.259462 2.814431 36 H 4.038094 5.455710 6.747071 11.014379 2.760775 37 H 3.258830 6.373953 7.828260 10.149541 3.496716 38 H 3.740504 1.953302 4.042309 9.572329 1.929180 39 H 5.193232 3.523893 4.778973 11.347635 2.703758 40 H 7.570604 5.853362 5.242607 14.984720 4.725327 41 H 7.517229 5.192423 5.483856 13.818886 4.710510 42 H 6.371655 3.226844 2.152265 12.903548 3.902733 43 H 3.357239 7.251090 8.663012 7.742004 5.762915 44 H 7.132968 2.102480 2.148238 11.960876 4.873173 45 H 4.091725 8.321667 10.052808 5.636732 7.076960 46 H 2.444750 5.667199 7.853592 5.657752 4.703835 47 H 5.835227 9.704744 11.608677 3.487455 8.849255 48 H 4.842004 7.573277 9.788529 3.491752 7.115561 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529642 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851801 4.482292 17 C 3.550554 3.642473 1.395775 3.601656 4.884644 18 C 3.663709 4.373636 5.853220 4.278157 2.216762 19 C 4.447356 4.371852 2.449455 4.873490 5.823139 20 C 4.730510 4.799568 2.439733 4.669542 6.144466 21 C 4.799524 2.524810 3.397124 5.990144 5.388675 22 C 3.912754 4.485402 6.146259 4.781224 2.437355 23 C 5.070582 5.068841 2.795994 5.193441 6.515970 24 C 4.920836 5.486470 6.971304 5.317297 3.576346 25 C 5.569213 3.463471 4.003483 6.467330 6.133067 26 C 6.151731 6.646266 8.278825 6.580459 4.721856 27 C 5.191329 5.704622 6.952368 5.363980 4.109775 28 C 7.340057 7.765150 9.369792 7.652354 5.968852 29 C 6.552476 6.973191 8.216017 6.630117 5.495411 30 C 7.515826 7.910950 9.345825 7.677575 6.295675 31 C 8.889097 9.231022 10.638657 8.981229 7.706391 32 H 1.095297 2.815241 2.628976 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741916 1.088946 2.866476 4.219520 3.052872 35 H 2.160986 4.174179 3.533960 1.090877 2.732916 36 H 2.169506 4.237268 2.696320 1.093251 3.441287 37 H 2.165775 4.704278 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709344 3.775490 3.728408 39 H 3.728231 3.887080 2.129099 3.586932 4.898418 40 H 5.167060 5.049547 3.426738 5.665438 6.474270 41 H 5.611494 5.714215 3.426394 5.367357 6.999816 42 H 4.961070 2.863639 3.702394 6.235239 5.549646 43 H 4.950102 5.346900 7.144503 5.831236 3.498585 44 H 6.419992 4.446146 4.796319 7.181421 6.979361 45 H 6.339320 6.845415 8.564278 6.879331 4.850022 46 H 4.532394 5.080742 6.087425 4.612871 3.698065 47 H 8.283564 8.682892 10.364400 8.624566 6.868902 48 H 7.016651 7.394544 8.453128 6.966614 6.129121 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608742 6.747587 0.000000 19 C 1.385581 2.785608 7.972281 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418194 4.103057 6.809812 4.130959 4.722905 22 C 6.634617 7.237749 1.373191 7.995889 8.515457 23 C 2.370772 2.388284 8.606833 1.388909 1.387969 24 C 7.866104 7.703992 1.467808 9.219244 9.080188 25 C 4.583484 4.098610 7.262496 5.181817 4.745933 26 C 9.093472 9.071751 2.508740 10.461132 10.444409 27 C 8.031926 7.449364 2.476685 9.332387 8.826352 28 C 10.276632 10.049848 3.777742 11.634810 11.433418 29 C 9.346388 8.606788 3.756700 10.627013 9.970106 30 C 10.394019 9.846145 4.267506 11.714314 11.222775 31 C 11.732653 11.054490 5.696757 13.036370 12.418704 32 H 2.754103 3.837005 4.316357 3.981995 4.808244 33 H 4.122629 4.470440 3.578363 5.447832 5.721386 34 H 2.913906 4.171443 4.667887 4.197607 5.168462 35 H 4.574479 3.812151 4.068038 5.598460 4.977181 36 H 3.397582 2.968706 5.339139 4.182328 3.826912 37 H 4.575662 4.603040 4.330641 5.541916 5.561462 38 H 3.983906 2.881602 4.847937 5.033956 4.193098 39 H 3.353242 1.084438 6.520219 3.869965 2.151084 40 H 2.154526 3.869361 8.638890 1.083796 3.413688 41 H 3.845355 2.167294 8.855334 3.403135 1.084567 42 H 3.321682 4.597419 7.073043 3.959608 5.097020 43 H 7.551610 8.273537 2.218440 8.904092 9.539434 44 H 5.464852 4.624646 7.983969 5.941422 5.158423 45 H 9.236178 9.481606 2.741119 10.608034 10.829787 46 H 7.248682 6.472815 2.661148 8.503887 7.838984 47 H 11.220544 11.088756 4.656948 12.588053 12.471330 48 H 9.671656 8.674377 4.626699 10.894539 10.001352 21 22 23 24 25 21 C 0.000000 22 C 6.830919 0.000000 23 C 4.712968 8.823592 0.000000 24 C 7.818129 2.537823 9.737701 0.000000 25 C 2.087147 7.641174 5.230771 7.970367 0.000000 26 C 8.920016 3.035045 11.051850 1.402920 9.145358 27 C 7.923248 3.766519 9.658370 1.403105 7.717639 28 C 9.957470 4.416211 12.139256 2.424540 9.969423 29 C 9.072162 4.950321 10.880099 2.424688 8.672972 30 C 10.029392 5.215540 12.065327 2.799977 9.757799 31 C 11.259714 6.621169 13.324543 4.229255 10.837048 32 H 4.794826 4.235885 4.841728 5.688578 5.922447 33 H 3.252364 3.764126 6.105017 4.580775 3.887726 34 H 2.648849 4.459153 5.152745 5.927745 4.131732 35 H 6.298034 4.864039 5.739787 4.855323 6.446911 36 H 5.964617 5.803990 4.337256 6.372018 6.411039 37 H 6.875161 4.702328 5.954263 5.378801 7.495197 38 H 3.676527 5.578219 5.086713 5.514814 3.138913 39 H 4.574335 7.202075 3.376877 7.304542 4.135086 40 H 4.612956 8.512981 2.163377 9.950798 5.907856 41 H 5.540608 9.384137 2.145529 9.744869 5.232633 42 H 1.080805 6.891307 4.799881 8.200871 3.147107 43 H 7.560213 1.081076 9.794802 2.946589 8.434245 44 H 3.132076 8.475687 5.778779 8.555203 1.081067 45 H 9.111748 2.745397 11.316583 2.163512 9.562289 46 H 7.257958 4.022655 8.734260 2.146587 6.942295 47 H 10.845798 5.084066 13.141095 3.409975 10.917052 48 H 9.365992 5.891494 11.014405 3.410213 8.734571 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791790 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812625 6.127972 8.077155 7.506252 8.384047 33 H 5.692854 4.836580 6.776305 6.072231 6.942384 34 H 6.976422 6.361783 8.189930 7.671516 8.499651 35 H 6.175497 4.653188 7.112669 5.833099 6.969415 36 H 7.656972 6.333605 8.709457 7.566468 8.673584 37 H 6.515627 5.584503 7.613264 6.829187 7.753761 38 H 6.857560 5.123404 7.696297 6.194117 7.411249 39 H 8.699362 6.870709 9.568421 7.934344 9.231992 40 H 11.136054 10.171202 12.359096 11.493716 12.526811 41 H 11.131784 9.360252 12.045740 10.422739 11.726784 42 H 9.237790 8.468634 10.358274 9.676397 10.560764 43 H 2.933864 4.309147 4.265564 5.311124 5.296176 44 H 9.732532 8.151753 10.447844 8.987433 10.109502 45 H 1.085596 3.406025 2.134634 3.876695 3.391099 46 H 3.395080 1.084923 3.876588 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254302 3.315312 0.000000 34 H 9.860548 2.586413 1.779276 0.000000 35 H 8.209492 3.061822 4.262398 4.716025 0.000000 36 H 9.948455 2.505692 4.735633 4.530749 1.776280 37 H 9.061025 2.487798 4.900106 4.856848 1.774644 38 H 8.572997 4.032778 2.551113 3.470922 3.471070 39 H 10.371391 4.285233 4.506257 4.628190 3.475858 40 H 13.875747 4.519555 6.127139 4.669932 6.483467 41 H 12.857397 5.783722 6.574140 6.173511 5.530225 42 H 11.839553 4.719927 3.649180 2.548088 6.703193 43 H 6.631085 5.175624 4.582829 5.225088 5.926547 44 H 11.093444 6.855923 4.776514 5.183204 7.044357 45 H 4.584414 6.847271 5.922291 7.009779 6.633261 46 H 4.601479 5.550374 4.326275 5.843780 3.811813 47 H 2.671109 8.960844 7.679350 9.041097 8.128077 48 H 2.673001 8.033474 6.550606 8.193923 6.060866 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812841 0.000000 39 H 3.090798 4.641432 2.413451 0.000000 40 H 5.004394 6.210147 6.009139 4.953679 0.000000 41 H 4.483351 6.254671 4.749607 2.504938 4.301250 42 H 6.199531 7.012994 4.499666 5.237222 4.204086 43 H 6.850908 5.680134 6.555631 8.257519 9.355005 44 H 7.085540 8.241591 3.658947 4.495535 6.698031 45 H 7.966127 6.713238 7.401902 9.220414 11.195454 46 H 5.504510 4.984706 4.192052 5.839702 9.393564 47 H 9.695140 8.521288 8.735864 10.632255 13.276072 48 H 7.813732 7.251192 6.270323 7.896640 11.817903 41 42 43 44 45 41 H 0.000000 42 H 6.003681 0.000000 43 H 10.426754 7.554471 0.000000 44 H 5.441010 4.163721 9.271380 0.000000 45 H 11.588569 9.308086 2.291578 10.231761 0.000000 46 H 8.329001 7.866775 4.771070 7.348369 4.296628 47 H 13.103849 11.201924 4.726098 11.404364 2.462560 48 H 10.348267 10.060780 6.330356 8.927270 4.962018 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3651587392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3108148091 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1139. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3615 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 3.63D-15 for 809 242. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000382 -0.000000998 -0.000000670 2 9 0.000000284 -0.000000306 0.000000491 3 9 -0.000000118 0.000000923 0.000000942 4 8 -0.000000175 0.000000333 0.000000264 5 7 0.000000269 -0.000000072 0.000000823 6 7 -0.000000063 -0.000000217 -0.000000617 7 7 0.000000325 0.000000553 0.000000940 8 7 0.000000608 0.000000145 0.000001871 9 7 -0.000000197 -0.000000125 -0.000001103 10 6 0.000000074 0.000000063 0.000000143 11 6 -0.000000106 0.000000152 -0.000000333 12 6 0.000000311 -0.000000369 0.000000456 13 6 0.000000090 0.000000426 0.000000320 14 6 -0.000000260 0.000000261 -0.000000627 15 6 0.000000057 -0.000000250 -0.000000388 16 6 -0.000000180 0.000000111 0.000000417 17 6 -0.000000432 0.000000742 0.000000358 18 6 0.000000149 -0.000000612 -0.000000739 19 6 -0.000000077 0.000000315 0.000000530 20 6 -0.000000396 0.000000909 0.000000792 21 6 -0.000000018 -0.000000051 0.000001286 22 6 0.000000260 -0.000000758 -0.000000613 23 6 -0.000000260 0.000000729 0.000000602 24 6 0.000000111 -0.000000424 -0.000000800 25 6 0.000000060 -0.000000065 0.000001390 26 6 0.000000076 -0.000000749 -0.000000947 27 6 -0.000000119 -0.000000071 -0.000000686 28 6 0.000000094 -0.000000639 -0.000001027 29 6 -0.000000164 -0.000000016 -0.000000715 30 6 -0.000000028 -0.000000199 -0.000001122 31 6 -0.000000196 -0.000000224 -0.000000970 32 1 0.000000029 -0.000000212 -0.000000294 33 1 0.000000332 -0.000000327 0.000000380 34 1 0.000000320 -0.000000491 0.000000458 35 1 -0.000000424 0.000000467 -0.000000559 36 1 -0.000000409 0.000000507 -0.000000461 37 1 -0.000000346 0.000000197 -0.000000917 38 1 -0.000000180 0.000000483 0.000000522 39 1 -0.000000372 0.000000923 0.000000476 40 1 0.000000088 0.000000142 0.000000625 41 1 -0.000000491 0.000001255 0.000000813 42 1 0.000000528 -0.000000412 0.000001190 43 1 0.000000430 -0.000001150 -0.000000821 44 1 0.000000157 0.000000513 0.000001747 45 1 0.000000303 -0.000000970 -0.000001111 46 1 -0.000000215 0.000000135 -0.000000482 47 1 0.000000221 -0.000000863 -0.000001214 48 1 -0.000000334 0.000000286 -0.000000621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001871 RMS 0.000000594 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 0.000000066 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 30 DE= 2.55D-11 DEPred=-2.87D-11 R=-8.88D-01 Trust test=-8.88D-01 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00121 0.00330 0.00371 0.00481 0.00540 Eigenvalues --- 0.00817 0.01006 0.01321 0.01382 0.01517 Eigenvalues --- 0.01813 0.01865 0.01889 0.02044 0.02060 Eigenvalues --- 0.02122 0.02130 0.02160 0.02163 0.02171 Eigenvalues --- 0.02179 0.02196 0.02202 0.02208 0.02223 Eigenvalues --- 0.02244 0.02245 0.02254 0.02265 0.02393 Eigenvalues --- 0.02467 0.02493 0.02520 0.02812 0.04000 Eigenvalues --- 0.04658 0.04931 0.05082 0.05492 0.05653 Eigenvalues --- 0.05676 0.05701 0.05900 0.06592 0.06745 Eigenvalues --- 0.07419 0.07950 0.08346 0.09219 0.12463 Eigenvalues --- 0.14780 0.15171 0.15842 0.15916 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16058 0.16101 0.16253 0.16621 0.17116 Eigenvalues --- 0.17277 0.19414 0.20264 0.21885 0.22234 Eigenvalues --- 0.22637 0.22804 0.23424 0.23880 0.24089 Eigenvalues --- 0.24523 0.24724 0.24840 0.24988 0.25017 Eigenvalues --- 0.25188 0.25653 0.25868 0.26370 0.27453 Eigenvalues --- 0.28222 0.28964 0.29606 0.31469 0.31778 Eigenvalues --- 0.32836 0.33372 0.34230 0.34450 0.34468 Eigenvalues --- 0.34494 0.34619 0.34762 0.34952 0.35340 Eigenvalues --- 0.35359 0.35412 0.35439 0.35483 0.35523 Eigenvalues --- 0.35570 0.35898 0.35942 0.36021 0.36209 Eigenvalues --- 0.37071 0.41055 0.41587 0.42350 0.42824 Eigenvalues --- 0.42887 0.44783 0.44964 0.45369 0.45936 Eigenvalues --- 0.46490 0.46817 0.47072 0.47460 0.47683 Eigenvalues --- 0.48466 0.49061 0.49683 0.50210 0.52267 Eigenvalues --- 0.52891 0.53831 0.55270 0.56241 0.60662 Eigenvalues --- 0.64816 0.65725 1.26504 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-8.83522558D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45845 0.54155 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 -0.00000 0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 -0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 0.00000 0.00000 -0.00000 0.00000 2.56084 R4 2.53439 -0.00000 -0.00000 0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 -0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 0.00000 0.00000 -0.00000 0.00000 1.84523 R7 2.55202 0.00000 0.00000 -0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 0.00000 0.00000 -0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 -0.00000 -0.00000 0.00000 -0.00000 2.50164 R13 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-0.00000 -0.00000 0.00000 -0.00000 3.13924 D98 -0.00291 0.00000 -0.00000 0.00000 -0.00000 -0.00291 D99 -0.00158 0.00000 -0.00000 0.00000 -0.00000 -0.00158 D100 3.13945 0.00000 0.00000 0.00000 0.00000 3.13945 D101 -3.12983 0.00000 -0.00000 -0.00000 -0.00000 -3.12983 D102 0.02596 -0.00000 -0.00001 -0.00000 -0.00001 0.02596 D103 0.00896 0.00000 -0.00000 -0.00000 -0.00000 0.00896 D104 -3.11843 -0.00000 -0.00000 -0.00000 -0.00001 -3.11844 D105 3.13140 0.00000 0.00000 0.00000 0.00000 3.13140 D106 -0.00692 -0.00000 0.00000 0.00000 0.00000 -0.00692 D107 -0.00747 0.00000 0.00000 0.00000 0.00000 -0.00746 D108 3.13740 -0.00000 0.00000 0.00000 0.00000 3.13740 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13922 -0.00000 -0.00000 0.00000 -0.00000 -3.13922 D111 3.12323 0.00000 0.00000 0.00000 0.00000 3.12324 D112 -0.01165 0.00000 0.00000 0.00000 0.00000 -0.01164 D113 0.00137 -0.00000 -0.00000 0.00000 -0.00000 0.00137 D114 -3.13818 -0.00000 -0.00000 0.00000 -0.00000 -3.13818 D115 3.13963 0.00000 -0.00000 -0.00000 -0.00000 3.13963 D116 0.00008 0.00000 -0.00000 -0.00000 -0.00000 0.00008 D117 -0.00189 0.00000 0.00000 -0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D119 3.13304 0.00000 0.00000 0.00000 0.00000 3.13304 D120 -0.00560 0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00336 0.00000 -0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 -0.00000 0.00000 -0.00161 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 0.000027 0.000004 NO Predicted change in Energy=-3.103858D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664394 2.622770 2 9 0 -3.555853 -0.969126 1.768339 3 9 0 -6.961812 -0.892987 -1.449284 4 8 0 -0.770954 0.251589 -1.224666 5 7 0 -2.109160 1.983785 0.749138 6 7 0 1.548943 -1.080075 0.259551 7 7 0 -1.832916 2.689716 -0.368501 8 7 0 -3.694808 3.487538 0.625643 9 7 0 8.590529 0.980005 -1.725802 10 6 0 -1.492861 -0.226085 -0.115078 11 6 0 -0.877929 -1.596629 0.293745 12 6 0 -1.355127 0.789132 1.047525 13 6 0 -2.971501 -0.419450 -0.464913 14 6 0 -0.803469 -2.546285 -0.903091 15 6 0 0.481907 -1.425985 0.908981 16 6 0 -3.932427 -0.776905 0.480847 17 6 0 -3.422348 -0.231631 -1.772448 18 6 0 2.645810 -0.977209 1.082637 19 6 0 -5.275403 -0.941794 0.182410 20 6 0 -4.759811 -0.387376 -2.124194 21 6 0 -3.227280 2.461614 1.316805 22 6 0 2.399120 -1.256208 2.404362 23 6 0 -5.667104 -0.739846 -1.134728 24 6 0 3.931033 -0.573823 0.499593 25 6 0 -2.812041 3.580254 -0.395622 26 6 0 5.129830 -0.655485 1.223750 27 6 0 3.964122 -0.089714 -0.816935 28 6 0 6.329468 -0.255684 0.656726 29 6 0 5.158984 0.311308 -1.394554 30 6 0 6.349580 0.232050 -0.658454 31 6 0 7.584879 0.644228 -1.247509 32 1 0 -1.542633 -2.019848 1.054488 33 1 0 -0.300449 1.052195 1.158485 34 1 0 -1.726034 0.385131 1.988278 35 1 0 -0.126064 -2.143102 -1.657134 36 1 0 -1.792348 -2.676708 -1.350647 37 1 0 -0.432894 -3.524759 -0.586506 38 1 0 -0.969627 1.204758 -1.298569 39 1 0 -2.689633 0.037785 -2.525143 40 1 0 -5.988798 -1.215294 0.951095 41 1 0 -5.101277 -0.239691 -3.142956 42 1 0 -3.649754 2.040213 2.217957 43 1 0 3.081135 -1.233111 3.242842 44 1 0 -2.880754 4.322621 -1.178486 45 1 0 5.131368 -1.047050 2.236268 46 1 0 3.035140 -0.032078 -1.374365 47 1 0 7.254506 -0.322895 1.220354 48 1 0 5.179375 0.688126 -2.412224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443494 0.000000 3 F 8.753987 4.686091 0.000000 4 O 4.558927 4.266601 6.299780 0.000000 5 N 4.998840 3.442582 6.054511 2.947405 0.000000 6 N 2.562469 5.324255 8.682630 3.059110 4.796733 7 N 5.879790 4.574027 6.348971 2.793786 1.350469 8 N 7.090681 4.602925 5.845309 4.737502 2.188791 9 N 9.348451 12.788382 15.667159 9.403142 11.027975 10 C 3.819710 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367644 2.394353 3.813486 12 C 3.595589 2.907617 6.363843 2.406878 1.443882 13 C 4.992525 2.372978 4.137125 2.422793 2.827205 14 C 3.952137 4.147238 6.399759 2.816481 4.995620 15 C 1.750776 4.153398 7.826522 2.989375 4.285523 16 C 5.224042 1.355136 3.593891 3.736507 3.319291 17 C 6.226584 3.619240 3.615195 2.750174 3.604293 18 C 2.538183 6.239461 9.936001 4.302077 5.611456 19 C 6.539888 2.339395 2.347080 4.867657 4.348021 20 C 7.383138 4.115794 2.357955 4.138648 4.572133 21 C 5.877054 3.475892 5.731608 4.168552 1.341924 22 C 1.713894 5.995719 10.129638 5.049026 5.793264 23 C 7.492605 3.596909 1.341143 4.996330 4.860667 24 C 3.977811 7.603910 11.070414 5.075733 6.564112 25 C 7.021223 5.092430 6.191986 3.991661 2.086440 26 C 4.708228 8.708389 12.385852 6.452657 7.719714 27 C 4.964738 8.000439 10.973657 4.764838 6.605810 28 C 6.082118 9.973177 13.472178 7.362945 8.731220 29 C 6.284174 9.359048 12.180601 5.932672 7.760059 30 C 6.762409 10.268873 13.382238 7.143038 8.752152 31 C 8.187732 11.653933 14.629080 8.365085 9.987763 32 H 2.799489 2.380473 6.075047 3.308996 4.055030 33 H 3.259631 3.880118 7.413363 2.557685 2.075297 34 H 3.275454 2.287056 6.392479 3.354552 2.058627 35 H 4.394583 4.987538 6.952226 2.517431 5.172428 36 H 4.823996 3.969113 5.469438 3.103875 5.121490 37 H 3.893216 4.672197 7.092065 3.844780 5.910826 38 H 5.153871 4.562922 6.350554 0.976454 2.469518 39 H 6.420450 4.494241 4.502813 2.327720 3.852893 40 H 6.956524 2.578315 2.610068 5.840512 5.032543 41 H 8.336567 5.200119 2.599406 4.761606 5.389342 42 H 5.765106 3.044191 5.746481 4.830975 2.129329 43 H 2.451460 6.803929 11.090199 6.082890 6.595918 44 H 7.966715 6.094434 6.628041 4.585487 3.127499 45 H 4.442547 8.700163 12.643260 6.964333 7.988915 46 H 4.885518 7.361782 10.034233 3.819585 5.919188 47 H 6.788877 10.843512 14.476037 8.409290 9.655105 48 H 7.107343 9.824856 12.281515 6.083361 8.049577 6 7 8 9 10 6 N 0.000000 7 N 5.103209 0.000000 8 N 6.963766 2.256432 0.000000 9 N 7.600624 10.649581 12.757214 0.000000 10 C 3.181543 2.946482 4.380438 10.282209 0.000000 11 C 2.481472 4.441094 5.821831 10.018448 1.556813 12 C 3.542381 2.417774 3.596316 10.326851 1.549607 13 C 4.625547 3.312489 4.120321 11.714472 1.531715 14 C 3.005885 5.362951 6.863227 10.067708 2.545497 15 C 1.296140 4.891764 6.455071 8.858929 2.527482 16 C 5.494207 4.140870 4.273512 12.836684 2.570995 17 C 5.437151 3.609935 4.433655 12.073915 2.543586 18 C 1.375197 5.967505 7.768284 6.859861 4.373477 19 C 6.826182 5.034092 4.723740 14.127938 3.861135 20 C 6.779562 4.595397 4.869373 13.426095 3.838689 21 C 6.039342 2.199213 1.322424 12.292812 3.504601 22 C 2.313879 6.416324 7.924830 7.771257 4.749342 23 C 7.357385 5.200961 4.985944 14.373147 4.327580 24 C 2.447093 6.680373 8.640833 5.392370 5.469677 25 C 6.416082 1.323813 1.353091 11.770695 4.038212 26 C 3.732655 7.887044 9.767119 4.832299 6.770294 27 C 2.823602 6.444530 8.575370 4.834664 5.503622 28 C 4.867319 8.737905 10.700411 3.509381 7.860368 29 C 4.207661 7.456291 9.620773 3.511748 6.795064 30 C 5.060684 8.548534 10.636580 2.592396 7.874581 31 C 6.455771 9.677373 11.782379 1.163117 9.189408 32 H 3.327603 4.928403 5.928496 10.927492 2.141950 33 H 2.962248 2.713229 4.211471 9.347396 2.162824 34 H 3.982562 3.298021 3.918900 10.980880 2.202739 35 H 2.758506 5.284889 7.046355 9.259454 2.814432 36 H 4.038093 5.455709 6.747074 11.014373 2.760775 37 H 3.258829 6.373953 7.828262 10.149534 3.496716 38 H 3.740507 1.953303 4.042312 9.572336 1.929180 39 H 5.193232 3.523891 4.778978 11.347633 2.703758 40 H 7.570605 5.853358 5.242608 14.984722 4.725327 41 H 7.517229 5.192418 5.483861 13.818883 4.710510 42 H 6.371656 3.226844 2.152265 12.903557 3.902736 43 H 3.357239 7.251087 8.663005 7.742010 5.762913 44 H 7.132973 2.102480 2.148238 11.960894 4.873173 45 H 4.091732 8.321628 10.052760 5.636731 7.076950 46 H 2.444742 5.667265 7.853657 5.657752 4.703853 47 H 5.835230 9.704716 11.608641 3.487455 8.849247 48 H 4.841999 7.573334 9.788589 3.491752 7.115574 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851801 4.482293 17 C 3.550554 3.642473 1.395775 3.601656 4.884644 18 C 3.663709 4.373636 5.853220 4.278158 2.216762 19 C 4.447356 4.371852 2.449455 4.873489 5.823140 20 C 4.730511 4.799568 2.439733 4.669543 6.144466 21 C 4.799525 2.524810 3.397127 5.990146 5.388675 22 C 3.912754 4.485398 6.146257 4.781226 2.437355 23 C 5.070583 5.068841 2.795994 5.193441 6.515970 24 C 4.920836 5.486472 6.971305 5.317296 3.576347 25 C 5.569213 3.463472 4.003482 6.467331 6.133067 26 C 6.151734 6.646251 8.278820 6.580472 4.721858 27 C 5.191325 5.704647 6.952374 5.363961 4.109773 28 C 7.340059 7.765139 9.369788 7.652363 5.968854 29 C 6.552473 6.973214 8.216023 6.630099 5.495409 30 C 7.515826 7.910956 9.345826 7.677571 6.295675 31 C 8.889096 9.231029 10.638658 8.981223 7.706390 32 H 1.095297 2.815240 2.628976 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741915 1.088946 2.866476 4.219519 3.052872 35 H 2.160986 4.174180 3.533961 1.090877 2.732916 36 H 2.169506 4.237268 2.696320 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709342 3.775491 3.728409 39 H 3.728232 3.887080 2.129099 3.586933 4.898418 40 H 5.167060 5.049548 3.426738 5.665438 6.474271 41 H 5.611494 5.714215 3.426394 5.367358 6.999817 42 H 4.961071 2.863639 3.702399 6.235242 5.549646 43 H 4.950102 5.346897 7.144501 5.831237 3.498585 44 H 6.419992 4.446146 4.796318 7.181422 6.979361 45 H 6.339328 6.845385 8.564272 6.879358 4.850028 46 H 4.532386 5.080786 6.087438 4.612835 3.698060 47 H 8.283568 8.682871 10.364394 8.624583 6.868905 48 H 7.016645 7.394579 8.453138 6.966586 6.129117 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608742 6.747587 0.000000 19 C 1.385581 2.785608 7.972281 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418197 4.103061 6.809811 4.130962 4.722910 22 C 6.634617 7.237748 1.373191 7.995888 8.515456 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866105 7.703991 1.467808 9.219245 9.080188 25 C 4.583481 4.098609 7.262496 5.181813 4.745931 26 C 9.093468 9.071748 2.508740 10.461130 10.444407 27 C 8.031934 7.449368 2.476685 9.332392 8.826355 28 C 10.276629 10.049845 3.777743 11.634808 11.433415 29 C 9.346395 8.606791 3.756700 10.627018 9.970108 30 C 10.394021 9.846144 4.267507 11.714315 11.222774 31 C 11.732655 11.054490 5.696757 13.036372 12.418703 32 H 2.754104 3.837006 4.316357 3.981996 4.808245 33 H 4.122629 4.470440 3.578362 5.447832 5.721386 34 H 2.913906 4.171443 4.667887 4.197607 5.168462 35 H 4.574479 3.812152 4.068038 5.598460 4.977181 36 H 3.397582 2.968706 5.339139 4.182328 3.826912 37 H 4.575661 4.603040 4.330642 5.541916 5.561463 38 H 3.983904 2.881599 4.847938 5.033953 4.193095 39 H 3.353242 1.084438 6.520218 3.869964 2.151084 40 H 2.154526 3.869361 8.638892 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321688 4.597426 7.073041 3.959615 5.097028 43 H 7.551609 8.273535 2.218441 8.904091 9.539433 44 H 5.464849 4.624644 7.983971 5.941417 5.158420 45 H 9.236172 9.481601 2.741121 10.608029 10.829784 46 H 7.248695 6.472823 2.661148 8.503896 7.838989 47 H 11.220538 11.088751 4.656949 12.588048 12.471326 48 H 9.671666 8.674382 4.626699 10.894547 10.001355 21 22 23 24 25 21 C 0.000000 22 C 6.830913 0.000000 23 C 4.712972 8.823592 0.000000 24 C 7.818131 2.537824 9.737701 0.000000 25 C 2.087147 7.641170 5.230768 7.970371 0.000000 26 C 8.919992 3.035044 11.051848 1.402920 9.145336 27 C 7.923281 3.766523 9.658373 1.403105 7.717678 28 C 9.957452 4.416211 12.139253 2.424540 9.969406 29 C 9.072195 4.950325 10.880102 2.424688 8.673011 30 C 10.029399 5.215543 12.065327 2.799977 9.757810 31 C 11.259724 6.621172 13.324543 4.229256 10.837062 32 H 4.794826 4.235885 4.841729 5.688578 5.922446 33 H 3.252363 3.764122 6.105016 4.580777 3.887727 34 H 2.648849 4.459150 5.152745 5.927747 4.131731 35 H 6.298037 4.864040 5.739788 4.855322 6.446914 36 H 5.964620 5.803991 4.337256 6.372017 6.411039 37 H 6.875162 4.702331 5.954263 5.378801 7.495197 38 H 3.676529 5.578217 5.086710 5.514817 3.138915 39 H 4.574339 7.202073 3.376877 7.304541 4.135086 40 H 4.612958 8.512981 2.163377 9.950799 5.907852 41 H 5.540612 9.384136 2.145529 9.744868 5.232631 42 H 1.080805 6.891300 4.799889 8.200871 3.147107 43 H 7.560206 1.081076 9.794801 2.946591 8.434241 44 H 3.132076 8.475684 5.778774 8.555207 1.081067 45 H 9.111703 2.745393 11.316580 2.163512 9.562245 46 H 7.258016 4.022660 8.734267 2.146587 6.942363 47 H 10.845765 5.084065 13.141091 3.409975 10.917019 48 H 9.366044 5.891498 11.014410 3.410213 8.734634 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812628 6.127968 8.077157 7.506249 8.384047 33 H 5.692835 4.836611 6.776291 6.072260 6.942391 34 H 6.976407 6.361806 8.189920 7.671537 8.499657 35 H 6.175510 4.653166 7.112678 5.833079 6.969410 36 H 7.656984 6.333587 8.709466 7.566451 8.673580 37 H 6.515647 5.584476 7.613279 6.829162 7.753757 38 H 6.857549 5.123427 7.696289 6.194138 7.411255 39 H 8.699358 6.870712 9.568417 7.934346 9.231990 40 H 11.136051 10.171209 12.359094 11.493722 12.526813 41 H 11.131782 9.360253 12.045737 10.422739 11.726783 42 H 9.237767 8.468664 10.358256 9.676426 10.560770 43 H 2.933860 4.309155 4.265563 5.311132 5.296181 44 H 9.732510 8.151794 10.447827 8.987476 10.109514 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254311 3.315311 0.000000 34 H 9.860555 2.586412 1.779276 0.000000 35 H 8.209485 3.061822 4.262399 4.716025 0.000000 36 H 9.948449 2.505693 4.735633 4.530748 1.776280 37 H 9.061019 2.487798 4.900106 4.856847 1.774644 38 H 8.573003 4.032778 2.551115 3.470922 3.471071 39 H 10.371390 4.285233 4.506256 4.628190 3.475859 40 H 13.875749 4.519556 6.127139 4.669933 6.483467 41 H 12.857395 5.783723 6.574140 6.173511 5.530225 42 H 11.839561 4.719928 3.649178 2.548087 6.703197 43 H 6.631091 5.175624 4.582825 5.225085 5.926548 44 H 11.093459 6.855922 4.776515 5.183204 7.044360 45 H 4.584413 6.847279 5.922254 7.009751 6.633287 46 H 4.601479 5.550366 4.326330 5.843818 3.811770 47 H 2.671109 8.960849 7.679326 9.041078 8.128093 48 H 2.673001 8.033468 6.550648 8.193955 6.060833 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968042 4.812841 0.000000 39 H 3.090799 4.641433 2.413448 0.000000 40 H 5.004393 6.210147 6.009137 4.953679 0.000000 41 H 4.483352 6.254671 4.749603 2.504938 4.301250 42 H 6.199535 7.012996 4.499669 5.237227 4.204092 43 H 6.850908 5.680137 6.555630 8.257518 9.355005 44 H 7.085540 8.241591 3.658948 4.495535 6.698026 45 H 7.966152 6.713278 7.401881 9.220410 11.195449 46 H 5.504477 4.984657 4.192096 5.839709 9.393574 47 H 9.695155 8.521313 8.735849 10.632250 13.276068 48 H 7.813704 7.251152 6.270356 7.896644 11.817912 41 42 43 44 45 41 H 0.000000 42 H 6.003688 0.000000 43 H 10.426753 7.554463 0.000000 44 H 5.441007 4.163721 9.271377 0.000000 45 H 11.588568 9.308041 2.291564 10.231717 0.000000 46 H 8.329004 7.866828 4.771079 7.348441 4.296628 47 H 13.103846 11.201891 4.726095 11.404331 2.462558 48 H 10.348267 10.060827 6.330366 8.927338 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3649853727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3106414666 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2039. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1298 813. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2039. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2403 762. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000316 -0.000000841 -0.000000576 2 9 0.000000216 -0.000000263 0.000000275 3 9 -0.000000285 0.000000901 0.000000882 4 8 -0.000000165 0.000000396 0.000000197 5 7 0.000000328 -0.000000143 0.000000929 6 7 0.000000072 -0.000000187 -0.000000529 7 7 0.000000149 0.000000204 0.000001151 8 7 0.000000406 0.000000129 0.000001547 9 7 -0.000000177 -0.000000118 -0.000001099 10 6 -0.000000015 0.000000144 0.000000200 11 6 -0.000000055 -0.000000032 -0.000000306 12 6 0.000000218 -0.000000179 0.000000460 13 6 -0.000000104 0.000000322 0.000000407 14 6 -0.000000321 0.000000297 -0.000000583 15 6 0.000000001 -0.000000318 -0.000000449 16 6 0.000000024 0.000000113 0.000000486 17 6 -0.000000294 0.000000747 0.000000476 18 6 0.000000154 -0.000000521 -0.000000655 19 6 -0.000000011 0.000000315 0.000000589 20 6 -0.000000377 0.000000937 0.000000661 21 6 0.000000427 -0.000000166 0.000001201 22 6 0.000000324 -0.000000845 -0.000000822 23 6 -0.000000225 0.000000713 0.000000743 24 6 -0.000000016 -0.000000450 -0.000000787 25 6 0.000000088 0.000000333 0.000001528 26 6 0.000000154 -0.000000735 -0.000001019 27 6 -0.000000127 -0.000000060 -0.000000623 28 6 0.000000101 -0.000000671 -0.000001052 29 6 -0.000000255 0.000000022 -0.000000739 30 6 -0.000000094 -0.000000289 -0.000000912 31 6 -0.000000094 -0.000000176 -0.000001054 32 1 0.000000035 -0.000000210 -0.000000315 33 1 0.000000276 -0.000000332 0.000000366 34 1 0.000000360 -0.000000470 0.000000408 35 1 -0.000000400 0.000000482 -0.000000590 36 1 -0.000000406 0.000000503 -0.000000469 37 1 -0.000000332 0.000000183 -0.000000930 38 1 -0.000000112 0.000000428 0.000000522 39 1 -0.000000383 0.000000912 0.000000451 40 1 0.000000082 0.000000141 0.000000630 41 1 -0.000000514 0.000001257 0.000000769 42 1 0.000000501 -0.000000407 0.000001220 43 1 0.000000437 -0.000001165 -0.000000846 44 1 0.000000134 0.000000517 0.000001741 45 1 0.000000301 -0.000001030 -0.000001111 46 1 -0.000000204 0.000000173 -0.000000484 47 1 0.000000188 -0.000000886 -0.000001252 48 1 -0.000000327 0.000000326 -0.000000636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001741 RMS 0.000000589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000018 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 31 DE= -1.77D-11 DEPred=-3.10D-11 R= 5.71D-01 Trust test= 5.71D-01 RLast= 8.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00151 0.00306 0.00370 0.00473 0.00543 Eigenvalues --- 0.00824 0.01006 0.01301 0.01379 0.01518 Eigenvalues --- 0.01813 0.01864 0.01885 0.02045 0.02060 Eigenvalues --- 0.02122 0.02130 0.02158 0.02163 0.02171 Eigenvalues --- 0.02179 0.02196 0.02202 0.02208 0.02223 Eigenvalues --- 0.02244 0.02245 0.02254 0.02264 0.02348 Eigenvalues --- 0.02460 0.02487 0.02511 0.02813 0.03997 Eigenvalues --- 0.04667 0.04930 0.05066 0.05472 0.05651 Eigenvalues --- 0.05673 0.05700 0.05884 0.06581 0.06736 Eigenvalues --- 0.07410 0.07968 0.08336 0.09219 0.12452 Eigenvalues --- 0.14761 0.15105 0.15834 0.15906 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16054 0.16097 0.16236 0.16629 0.17096 Eigenvalues --- 0.17262 0.19417 0.20232 0.21866 0.22229 Eigenvalues --- 0.22659 0.22805 0.23417 0.23876 0.24064 Eigenvalues --- 0.24519 0.24680 0.24838 0.24989 0.25014 Eigenvalues --- 0.25175 0.25641 0.25867 0.26399 0.27443 Eigenvalues --- 0.28233 0.28961 0.29608 0.31470 0.31779 Eigenvalues --- 0.32808 0.33383 0.34243 0.34450 0.34470 Eigenvalues --- 0.34495 0.34622 0.34749 0.34965 0.35339 Eigenvalues --- 0.35357 0.35412 0.35433 0.35475 0.35526 Eigenvalues --- 0.35572 0.35898 0.35943 0.36032 0.36201 Eigenvalues --- 0.37085 0.41046 0.41588 0.42339 0.42722 Eigenvalues --- 0.42882 0.44705 0.44925 0.45380 0.45928 Eigenvalues --- 0.46480 0.46800 0.47054 0.47462 0.47702 Eigenvalues --- 0.48464 0.49067 0.49681 0.50198 0.52306 Eigenvalues --- 0.52815 0.53829 0.55199 0.56258 0.60641 Eigenvalues --- 0.64768 0.65725 1.26412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-3.27627825D-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= 1.51479027D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 -0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 -0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 -0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04954 0.00000 0.00000 -0.00000 -0.00000 2.04954 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 -0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 0.00000 0.00000 -0.00000 -0.00000 2.09060 A4 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 -0.00000 0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 -0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 -0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 -0.00000 0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 -0.00000 0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 -0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88470 A21 1.91835 -0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 0.00000 0.00000 -0.00000 -0.00000 1.90272 A23 1.88349 0.00000 0.00000 0.00000 0.00000 1.88349 A24 1.89623 0.00000 0.00000 0.00000 0.00000 1.89623 A25 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90749 -0.00000 0.00000 0.00000 0.00000 1.90749 A27 2.14424 -0.00000 0.00000 0.00000 0.00000 2.14424 A28 2.10457 -0.00000 0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 0.00000 0.00000 -0.00000 -0.00000 2.03435 A30 1.91942 -0.00000 0.00000 -0.00000 -0.00000 1.91942 A31 1.92874 -0.00000 0.00000 0.00000 0.00000 1.92874 A32 1.92369 -0.00000 0.00000 0.00000 0.00000 1.92369 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89705 0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89485 0.00000 0.00000 -0.00000 -0.00000 1.89485 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12173 0.00000 0.00000 -0.00000 -0.00000 2.12173 A38 2.17768 0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04553 0.00000 0.00000 -0.00000 -0.00000 2.04553 A41 2.15577 -0.00000 0.00000 -0.00000 -0.00000 2.15577 A42 2.13192 -0.00000 0.00000 -0.00000 -0.00000 2.13192 A43 2.05488 0.00000 0.00000 -0.00000 -0.00000 2.05488 A44 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637 A45 2.00160 0.00000 0.00000 0.00000 0.00000 2.00160 A46 2.07282 -0.00000 0.00000 0.00000 0.00000 2.07282 A47 2.20865 0.00000 0.00000 -0.00000 -0.00000 2.20865 A48 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 A49 2.11211 -0.00000 0.00000 -0.00000 -0.00000 2.11211 A50 2.12194 -0.00000 0.00000 0.00000 0.00000 2.12194 A51 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12322 0.00000 0.00000 0.00000 0.00000 2.12322 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 1.92807 0.00000 0.00000 0.00000 0.00000 1.92807 A55 2.14073 -0.00000 0.00000 -0.00000 -0.00000 2.14073 A56 2.21437 -0.00000 0.00000 -0.00000 -0.00000 2.21437 A57 1.92199 0.00000 0.00000 -0.00000 -0.00000 1.92199 A58 2.11025 -0.00000 0.00000 0.00000 0.00000 2.11025 A59 2.25088 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2.08999 A78 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A79 2.10278 0.00000 0.00000 0.00000 0.00000 2.10278 A80 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A81 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A82 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A83 2.09586 0.00000 0.00000 -0.00000 -0.00000 2.09586 A84 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D1 0.00526 -0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12107 -0.00000 0.00000 -0.00000 -0.00000 -3.12107 D3 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D4 3.12494 -0.00000 0.00000 -0.00000 -0.00000 3.12494 D5 -2.84355 -0.00000 0.00000 0.00000 0.00000 -2.84355 D6 -0.75946 0.00000 0.00000 0.00000 0.00000 -0.75946 D7 1.35325 0.00000 0.00000 0.00000 0.00000 1.35325 D8 3.00371 -0.00000 0.00000 -0.00000 -0.00000 3.00371 D9 0.01494 -0.00000 0.00000 -0.00000 -0.00000 0.01494 D10 -1.01660 -0.00000 0.00000 -0.00000 -0.00000 -1.01661 D11 1.06004 -0.00000 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-0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 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 0.000013 0.000004 NO Predicted change in Energy=-1.674941D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664395 2.622772 2 9 0 -3.555852 -0.969122 1.768342 3 9 0 -6.961813 -0.892989 -1.449279 4 8 0 -0.770955 0.251584 -1.224668 5 7 0 -2.109157 1.983786 0.749132 6 7 0 1.548943 -1.080076 0.259552 7 7 0 -1.832911 2.689715 -0.368509 8 7 0 -3.694804 3.487540 0.625631 9 7 0 8.590526 0.980014 -1.725798 10 6 0 -1.492861 -0.226087 -0.115078 11 6 0 -0.877930 -1.596630 0.293747 12 6 0 -1.355126 0.789133 1.047522 13 6 0 -2.971501 -0.419452 -0.464912 14 6 0 -0.803470 -2.546288 -0.903086 15 6 0 0.481906 -1.425986 0.908983 16 6 0 -3.932427 -0.776904 0.480849 17 6 0 -3.422349 -0.231636 -1.772447 18 6 0 2.645810 -0.977210 1.082637 19 6 0 -5.275403 -0.941792 0.182414 20 6 0 -4.759813 -0.387381 -2.124192 21 6 0 -3.227278 2.461618 1.316796 22 6 0 2.399121 -1.256208 2.404363 23 6 0 -5.667105 -0.739848 -1.134725 24 6 0 3.931033 -0.573823 0.499594 25 6 0 -2.812036 3.580254 -0.395633 26 6 0 5.129833 -0.655507 1.223743 27 6 0 3.964117 -0.089691 -0.816926 28 6 0 6.329471 -0.255704 0.656719 29 6 0 5.158979 0.311334 -1.394544 30 6 0 6.349578 0.232055 -0.658451 31 6 0 7.584877 0.644235 -1.247506 32 1 0 -1.542634 -2.019847 1.054492 33 1 0 -0.300448 1.052196 1.158481 34 1 0 -1.726033 0.385135 1.988276 35 1 0 -0.126066 -2.143108 -1.657130 36 1 0 -1.792349 -2.676712 -1.350642 37 1 0 -0.432895 -3.524762 -0.586500 38 1 0 -0.969625 1.204753 -1.298572 39 1 0 -2.689634 0.037778 -2.525144 40 1 0 -5.988798 -1.215290 0.951100 41 1 0 -5.101279 -0.239698 -3.142954 42 1 0 -3.649754 2.040218 2.217948 43 1 0 3.081136 -1.233109 3.242842 44 1 0 -2.880748 4.322619 -1.178499 45 1 0 5.131373 -1.047093 2.236253 46 1 0 3.035133 -0.032039 -1.374350 47 1 0 7.254511 -0.322932 1.220341 48 1 0 5.179367 0.688170 -2.412207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443494 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558929 4.266601 6.299780 0.000000 5 N 4.998844 3.442583 6.054512 2.947405 0.000000 6 N 2.562470 5.324254 8.682630 3.059110 4.796731 7 N 5.879792 4.574029 6.348974 2.793786 1.350469 8 N 7.090685 4.602926 5.845309 4.737501 2.188791 9 N 9.348450 12.788379 15.667159 9.403141 11.027967 10 C 3.819712 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120812 6.367644 2.394353 3.813486 12 C 3.595592 2.907617 6.363843 2.406878 1.443882 13 C 4.992526 2.372978 4.137125 2.422793 2.827206 14 C 3.952136 4.147239 6.399759 2.816480 4.995620 15 C 1.750776 4.153398 7.826522 2.989376 4.285523 16 C 5.224043 1.355136 3.593891 3.736507 3.319292 17 C 6.226585 3.619240 3.615195 2.750173 3.604293 18 C 2.538183 6.239460 9.936001 4.302078 5.611455 19 C 6.539889 2.339395 2.347080 4.867657 4.348021 20 C 7.383138 4.115794 2.357955 4.138648 4.572133 21 C 5.877059 3.475892 5.731606 4.168550 1.341924 22 C 1.713894 5.995719 10.129638 5.049028 5.793265 23 C 7.492605 3.596909 1.341143 4.996330 4.860668 24 C 3.977811 7.603909 11.070414 5.075733 6.564109 25 C 7.021226 5.092432 6.191988 3.991660 2.086440 26 C 4.708228 8.708391 12.385853 6.452660 7.719721 27 C 4.964737 8.000434 10.973655 4.764832 6.605793 28 C 6.082118 9.973178 13.472178 7.362948 8.731225 29 C 6.284172 9.359043 12.180599 5.932667 7.760041 30 C 6.762408 10.268871 13.382237 7.143037 8.752146 31 C 8.187731 11.653931 14.629080 8.365084 9.987755 32 H 2.799488 2.380474 6.075046 3.308997 4.055031 33 H 3.259634 3.880118 7.413363 2.557686 2.075297 34 H 3.275457 2.287055 6.392479 3.354552 2.058628 35 H 4.394583 4.987538 6.952226 2.517430 5.172427 36 H 4.823995 3.969114 5.469439 3.103874 5.121490 37 H 3.893214 4.672198 7.092065 3.844780 5.910826 38 H 5.153872 4.562923 6.350555 0.976454 2.469517 39 H 6.420451 4.494241 4.502813 2.327720 3.852892 40 H 6.956524 2.578315 2.610068 5.840512 5.032544 41 H 8.336568 5.200119 2.599406 4.761606 5.389342 42 H 5.765110 3.044190 5.746477 4.830973 2.129329 43 H 2.451460 6.803929 11.090199 6.082891 6.595919 44 H 7.966717 6.094436 6.628045 4.585486 3.127499 45 H 4.442548 8.700167 12.643261 6.964338 7.988932 46 H 4.885517 7.361774 10.034230 3.819574 5.919159 47 H 6.788877 10.843515 14.476039 8.409294 9.655116 48 H 7.107342 9.824849 12.281513 6.083353 8.049551 6 7 8 9 10 6 N 0.000000 7 N 5.103206 0.000000 8 N 6.963764 2.256432 0.000000 9 N 7.600624 10.649570 12.757203 0.000000 10 C 3.181542 2.946482 4.380437 10.282207 0.000000 11 C 2.481472 4.441095 5.821831 10.018448 1.556813 12 C 3.542380 2.417774 3.596316 10.326845 1.549607 13 C 4.625547 3.312491 4.120320 11.714470 1.531716 14 C 3.005886 5.362952 6.863226 10.067712 2.545497 15 C 1.296140 4.891764 6.455071 8.858929 2.527482 16 C 5.494206 4.140872 4.273513 12.836682 2.570995 17 C 5.437151 3.609937 4.433653 12.073915 2.543586 18 C 1.375197 5.967504 7.768284 6.859861 4.373477 19 C 6.826182 5.034095 4.723740 14.127937 3.861135 20 C 6.779562 4.595399 4.869372 13.426095 3.838689 21 C 6.039341 2.199213 1.322424 12.292803 3.504600 22 C 2.313879 6.416324 7.924832 7.771256 4.749342 23 C 7.357384 5.200964 4.985944 14.373146 4.327580 24 C 2.447093 6.680369 8.640830 5.392370 5.469677 25 C 6.416079 1.323813 1.353091 11.770684 4.038212 26 C 3.732653 7.887051 9.767128 4.832299 6.770296 27 C 2.823604 6.444510 8.575350 4.834664 5.503617 28 C 4.867318 8.737909 10.700417 3.509381 7.860370 29 C 4.207662 7.456271 9.620752 3.511748 6.795059 30 C 5.060684 8.548526 10.636572 2.592396 7.874579 31 C 6.455771 9.677363 11.782370 1.163117 9.189406 32 H 3.327603 4.928404 5.928497 10.927493 2.141950 33 H 2.962246 2.713228 4.211471 9.347389 2.162824 34 H 3.982561 3.298021 3.918900 10.980875 2.202739 35 H 2.758507 5.284888 7.046353 9.259459 2.814431 36 H 4.038094 5.455710 6.747073 11.014377 2.760775 37 H 3.258830 6.373953 7.828262 10.149539 3.496716 38 H 3.740506 1.953302 4.042310 9.572331 1.929180 39 H 5.193232 3.523892 4.778975 11.347633 2.703758 40 H 7.570605 5.853361 5.242609 14.984720 4.725327 41 H 7.517229 5.192421 5.483859 13.818884 4.710510 42 H 6.371655 3.226844 2.152265 12.903550 3.902734 43 H 3.357239 7.251087 8.663007 7.742007 5.762913 44 H 7.132970 2.102480 2.148238 11.960880 4.873173 45 H 4.091728 8.321644 10.052781 5.636732 7.076954 46 H 2.444746 5.667231 7.853624 5.657752 4.703844 47 H 5.835228 9.704726 11.608655 3.487455 8.849250 48 H 4.842001 7.573304 9.788557 3.491752 7.115567 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851801 4.482293 17 C 3.550555 3.642473 1.395775 3.601656 4.884644 18 C 3.663709 4.373635 5.853220 4.278158 2.216762 19 C 4.447356 4.371852 2.449455 4.873490 5.823140 20 C 4.730511 4.799568 2.439733 4.669543 6.144466 21 C 4.799525 2.524810 3.397126 5.990146 5.388675 22 C 3.912754 4.485399 6.146258 4.781225 2.437355 23 C 5.070583 5.068841 2.795994 5.193441 6.515970 24 C 4.920836 5.486469 6.971304 5.317297 3.576346 25 C 5.569213 3.463472 4.003482 6.467330 6.133067 26 C 6.151733 6.646257 8.278822 6.580466 4.721857 27 C 5.191327 5.704634 6.952371 5.363971 4.109773 28 C 7.340058 7.765142 9.369789 7.652360 5.968853 29 C 6.552474 6.973202 8.216019 6.630108 5.495409 30 C 7.515826 7.910951 9.345825 7.677574 6.295675 31 C 8.889097 9.231024 10.638657 8.981227 7.706391 32 H 1.095297 2.815241 2.628976 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741915 1.088946 2.866476 4.219519 3.052872 35 H 2.160986 4.174179 3.533961 1.090877 2.732916 36 H 2.169506 4.237268 2.696320 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709343 3.775491 3.728409 39 H 3.728232 3.887080 2.129099 3.586933 4.898418 40 H 5.167060 5.049547 3.426738 5.665439 6.474271 41 H 5.611494 5.714215 3.426394 5.367358 6.999817 42 H 4.961071 2.863639 3.702397 6.235241 5.549646 43 H 4.950102 5.346898 7.144501 5.831237 3.498585 44 H 6.419992 4.446146 4.796319 7.181422 6.979361 45 H 6.339325 6.845398 8.564275 6.879346 4.850026 46 H 4.532389 5.080764 6.087431 4.612853 3.698062 47 H 8.283566 8.682879 10.364396 8.624576 6.868904 48 H 7.016648 7.394560 8.453132 6.966599 6.129119 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608742 6.747587 0.000000 19 C 1.385581 2.785608 7.972281 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418196 4.103059 6.809811 4.130961 4.722907 22 C 6.634617 7.237748 1.373191 7.995888 8.515457 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866104 7.703991 1.467808 9.219244 9.080188 25 C 4.583483 4.098610 7.262495 5.181816 4.745932 26 C 9.093470 9.071749 2.508740 10.461131 10.444408 27 C 8.031930 7.449365 2.476685 9.332389 8.826353 28 C 10.276630 10.049846 3.777742 11.634809 11.433416 29 C 9.346391 8.606789 3.756700 10.627015 9.970106 30 C 10.394020 9.846144 4.267507 11.714314 11.222774 31 C 11.732653 11.054489 5.696757 13.036371 12.418703 32 H 2.754104 3.837006 4.316357 3.981995 4.808245 33 H 4.122629 4.470440 3.578362 5.447832 5.721386 34 H 2.913906 4.171443 4.667887 4.197607 5.168462 35 H 4.574479 3.812152 4.068038 5.598460 4.977181 36 H 3.397582 2.968706 5.339139 4.182328 3.826912 37 H 4.575662 4.603040 4.330642 5.541916 5.561463 38 H 3.983905 2.881601 4.847937 5.033954 4.193097 39 H 3.353242 1.084438 6.520218 3.869965 2.151084 40 H 2.154526 3.869361 8.638891 1.083796 3.413688 41 H 3.845355 2.167294 8.855334 3.403135 1.084567 42 H 3.321685 4.597422 7.073042 3.959611 5.097024 43 H 7.551609 8.273536 2.218441 8.904091 9.539433 44 H 5.464851 4.624645 7.983969 5.941421 5.158422 45 H 9.236175 9.481603 2.741120 10.608031 10.829786 46 H 7.248688 6.472819 2.661148 8.503891 7.838986 47 H 11.220540 11.088753 4.656948 12.588050 12.471328 48 H 9.671661 8.674379 4.626699 10.894542 10.001353 21 22 23 24 25 21 C 0.000000 22 C 6.830915 0.000000 23 C 4.712970 8.823592 0.000000 24 C 7.818128 2.537823 9.737700 0.000000 25 C 2.087147 7.641171 5.230770 7.970367 0.000000 26 C 8.920002 3.035044 11.051848 1.402920 9.145345 27 C 7.923264 3.766521 9.658371 1.403105 7.717657 28 C 9.957459 4.416211 12.139254 2.424540 9.969411 29 C 9.072177 4.950323 10.880100 2.424688 8.672989 30 C 10.029393 5.215541 12.065327 2.799977 9.757801 31 C 11.259717 6.621171 13.324543 4.229256 10.837052 32 H 4.794826 4.235885 4.841728 5.688578 5.922447 33 H 3.252364 3.764123 6.105016 4.580774 3.887727 34 H 2.648849 4.459151 5.152744 5.927745 4.131732 35 H 6.298035 4.864040 5.739788 4.855323 6.446912 36 H 5.964619 5.803991 4.337257 6.372018 6.411039 37 H 6.875161 4.702330 5.954263 5.378802 7.495197 38 H 3.676527 5.578218 5.086712 5.514815 3.138913 39 H 4.574337 7.202074 3.376877 7.304542 4.135085 40 H 4.612958 8.512980 2.163377 9.950798 5.907855 41 H 5.540610 9.384137 2.145529 9.744868 5.232632 42 H 1.080805 6.891303 4.799884 8.200870 3.147107 43 H 7.560208 1.081076 9.794801 2.946590 8.434242 44 H 3.132076 8.475684 5.778778 8.555203 1.081067 45 H 9.111723 2.745395 11.316582 2.163512 9.562264 46 H 7.257987 4.022658 8.734263 2.146587 6.942328 47 H 10.845779 5.084065 13.141092 3.409975 10.917032 48 H 9.366016 5.891496 11.014407 3.410213 8.734600 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812627 6.127970 8.077156 7.506250 8.384047 33 H 5.692843 4.836595 6.776296 6.072244 6.942386 34 H 6.976413 6.361794 8.189924 7.671525 8.499652 35 H 6.175504 4.653177 7.112675 5.833090 6.969413 36 H 7.656979 6.333596 8.709463 7.566460 8.673583 37 H 6.515639 5.584490 7.613273 6.829174 7.753760 38 H 6.857553 5.123415 7.696292 6.194126 7.411251 39 H 8.699360 6.870711 9.568419 7.934345 9.231991 40 H 11.136052 10.171205 12.359094 11.493719 12.526811 41 H 11.131783 9.360252 12.045738 10.422738 11.726783 42 H 9.237777 8.468648 10.358263 9.676410 10.560765 43 H 2.933862 4.309151 4.265563 5.311128 5.296179 44 H 9.732518 8.151772 10.447832 8.987452 10.109505 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254305 3.315311 0.000000 34 H 9.860551 2.586413 1.779276 0.000000 35 H 8.209489 3.061822 4.262399 4.716025 0.000000 36 H 9.948452 2.505693 4.735633 4.530748 1.776280 37 H 9.061023 2.487798 4.900106 4.856848 1.774644 38 H 8.572999 4.032778 2.551114 3.470922 3.471071 39 H 10.371390 4.285233 4.506256 4.628190 3.475859 40 H 13.875748 4.519556 6.127139 4.669932 6.483467 41 H 12.857396 5.783722 6.574140 6.173510 5.530225 42 H 11.839555 4.719928 3.649179 2.548088 6.703195 43 H 6.631088 5.175624 4.582825 5.225086 5.926548 44 H 11.093447 6.855922 4.776514 5.183204 7.044358 45 H 4.584413 6.847275 5.922270 7.009764 6.633275 46 H 4.601479 5.550369 4.326303 5.843799 3.811791 47 H 2.671109 8.960847 7.679336 9.041086 8.128086 48 H 2.673002 8.033471 6.550626 8.193939 6.060849 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968042 4.812841 0.000000 39 H 3.090798 4.641433 2.413450 0.000000 40 H 5.004394 6.210147 6.009138 4.953679 0.000000 41 H 4.483352 6.254671 4.749605 2.504938 4.301250 42 H 6.199534 7.012995 4.499667 5.237224 4.204089 43 H 6.850908 5.680136 6.555630 8.257518 9.355004 44 H 7.085540 8.241591 3.658947 4.495535 6.698030 45 H 7.966141 6.713260 7.401890 9.220412 11.195451 46 H 5.504493 4.984681 4.192074 5.839705 9.393569 47 H 9.695149 8.521303 8.735855 10.632252 13.276070 48 H 7.813718 7.251172 6.270339 7.896642 11.817907 41 42 43 44 45 41 H 0.000000 42 H 6.003684 0.000000 43 H 10.426753 7.554466 0.000000 44 H 5.441009 4.163721 9.271377 0.000000 45 H 11.588569 9.308062 2.291571 10.231735 0.000000 46 H 8.329002 7.866801 4.771074 7.348404 4.296628 47 H 13.103847 11.201905 4.726097 11.404343 2.462559 48 H 10.348267 10.060802 6.330361 8.927301 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864657 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3650557016 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3107117884 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1506. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2401 898. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1506. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3093 1660. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000304 -0.000000786 -0.000000602 2 9 0.000000249 -0.000000282 0.000000348 3 9 -0.000000238 0.000000905 0.000000905 4 8 -0.000000139 0.000000372 0.000000234 5 7 0.000000292 -0.000000056 0.000000900 6 7 -0.000000039 -0.000000161 -0.000000552 7 7 0.000000181 0.000000270 0.000000944 8 7 0.000000400 0.000000003 0.000001608 9 7 -0.000000232 -0.000000138 -0.000001079 10 6 0.000000022 0.000000083 0.000000174 11 6 -0.000000074 0.000000028 -0.000000314 12 6 0.000000269 -0.000000272 0.000000465 13 6 -0.000000049 0.000000364 0.000000345 14 6 -0.000000302 0.000000283 -0.000000608 15 6 0.000000075 -0.000000350 -0.000000450 16 6 -0.000000036 0.000000115 0.000000451 17 6 -0.000000337 0.000000742 0.000000461 18 6 0.000000084 -0.000000499 -0.000000729 19 6 -0.000000029 0.000000312 0.000000585 20 6 -0.000000378 0.000000927 0.000000721 21 6 0.000000262 -0.000000080 0.000001316 22 6 0.000000328 -0.000000915 -0.000000712 23 6 -0.000000236 0.000000729 0.000000655 24 6 0.000000064 -0.000000430 -0.000000785 25 6 0.000000199 0.000000269 0.000001604 26 6 0.000000116 -0.000000728 -0.000000998 27 6 -0.000000140 -0.000000081 -0.000000642 28 6 0.000000084 -0.000000685 -0.000000956 29 6 -0.000000279 0.000000007 -0.000000775 30 6 -0.000000133 -0.000000280 -0.000000958 31 6 0.000000039 -0.000000136 -0.000001102 32 1 0.000000031 -0.000000206 -0.000000308 33 1 0.000000288 -0.000000324 0.000000370 34 1 0.000000343 -0.000000472 0.000000424 35 1 -0.000000413 0.000000473 -0.000000576 36 1 -0.000000401 0.000000506 -0.000000467 37 1 -0.000000340 0.000000192 -0.000000925 38 1 -0.000000138 0.000000458 0.000000519 39 1 -0.000000390 0.000000908 0.000000473 40 1 0.000000075 0.000000137 0.000000632 41 1 -0.000000506 0.000001257 0.000000786 42 1 0.000000522 -0.000000397 0.000001198 43 1 0.000000447 -0.000001178 -0.000000823 44 1 0.000000145 0.000000516 0.000001729 45 1 0.000000304 -0.000000993 -0.000001112 46 1 -0.000000203 0.000000149 -0.000000487 47 1 0.000000219 -0.000000858 -0.000001241 48 1 -0.000000310 0.000000302 -0.000000648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001729 RMS 0.000000588 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 0.000000035 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 32 DE= 6.18D-11 DEPred=-1.67D-12 R=-3.69D+01 Trust test=-3.69D+01 RLast= 4.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00124 0.00326 0.00371 0.00481 0.00540 Eigenvalues --- 0.00818 0.01006 0.01331 0.01381 0.01517 Eigenvalues --- 0.01813 0.01869 0.01886 0.02044 0.02060 Eigenvalues --- 0.02122 0.02130 0.02157 0.02163 0.02171 Eigenvalues --- 0.02179 0.02196 0.02202 0.02209 0.02223 Eigenvalues --- 0.02243 0.02244 0.02254 0.02264 0.02351 Eigenvalues --- 0.02463 0.02486 0.02513 0.02812 0.04001 Eigenvalues --- 0.04691 0.04934 0.05084 0.05493 0.05653 Eigenvalues --- 0.05678 0.05701 0.05900 0.06593 0.06723 Eigenvalues --- 0.07419 0.07961 0.08343 0.09218 0.12467 Eigenvalues --- 0.14752 0.15164 0.15839 0.15916 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16052 0.16098 0.16230 0.16630 0.17101 Eigenvalues --- 0.17275 0.19414 0.20263 0.21867 0.22239 Eigenvalues --- 0.22671 0.22809 0.23415 0.23883 0.24088 Eigenvalues --- 0.24523 0.24722 0.24836 0.24990 0.25015 Eigenvalues --- 0.25182 0.25657 0.25869 0.26393 0.27428 Eigenvalues --- 0.28233 0.28987 0.29605 0.31549 0.31785 Eigenvalues --- 0.32835 0.33376 0.34231 0.34450 0.34470 Eigenvalues --- 0.34486 0.34624 0.34760 0.34971 0.35338 Eigenvalues --- 0.35359 0.35410 0.35431 0.35478 0.35530 Eigenvalues --- 0.35576 0.35899 0.35943 0.36031 0.36200 Eigenvalues --- 0.37087 0.41130 0.41607 0.42342 0.42792 Eigenvalues --- 0.42889 0.44736 0.44946 0.45381 0.45904 Eigenvalues --- 0.46486 0.46774 0.47045 0.47462 0.47696 Eigenvalues --- 0.48505 0.49060 0.49692 0.50214 0.52293 Eigenvalues --- 0.52831 0.53847 0.55267 0.56245 0.60596 Eigenvalues --- 0.64739 0.65829 1.26444 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-2.48718457D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23700398D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005886 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 -0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 -0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 -0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 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2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R38 2.04242 0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65149 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 -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 0.000387 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-2.569853D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748931 -1.664397 2.622761 2 9 0 -3.555852 -0.969139 1.768330 3 9 0 -6.961809 -0.892974 -1.449294 4 8 0 -0.770952 0.251607 -1.224660 5 7 0 -2.109165 1.983780 0.749161 6 7 0 1.548946 -1.080074 0.259545 7 7 0 -1.832929 2.689721 -0.368474 8 7 0 -3.694825 3.487522 0.625680 9 7 0 8.590538 0.979974 -1.725813 10 6 0 -1.492860 -0.226079 -0.115077 11 6 0 -0.877927 -1.596625 0.293733 12 6 0 -1.355128 0.789127 1.047536 13 6 0 -2.971500 -0.419442 -0.464916 14 6 0 -0.803464 -2.546271 -0.903111 15 6 0 0.481908 -1.425986 0.908972 16 6 0 -3.932427 -0.776907 0.480840 17 6 0 -3.422345 -0.231613 -1.772450 18 6 0 2.645810 -0.977207 1.082633 19 6 0 -5.275401 -0.941794 0.182401 20 6 0 -4.759809 -0.387356 -2.124199 21 6 0 -3.227289 2.461597 1.316833 22 6 0 2.399118 -1.256209 2.404357 23 6 0 -5.667102 -0.739835 -1.134737 24 6 0 3.931036 -0.573823 0.499592 25 6 0 -2.812062 3.580251 -0.395586 26 6 0 5.129820 -0.655406 1.223778 27 6 0 3.964139 -0.089798 -0.816968 28 6 0 6.329460 -0.255612 0.656751 29 6 0 5.159003 0.311215 -1.394589 30 6 0 6.349586 0.232035 -0.658461 31 6 0 7.584887 0.644204 -1.247519 32 1 0 -1.542632 -2.019851 1.054472 33 1 0 -0.300450 1.052192 1.158495 34 1 0 -1.726031 0.385116 1.988285 35 1 0 -0.126056 -2.143084 -1.657148 36 1 0 -1.792342 -2.676690 -1.350671 37 1 0 -0.432892 -3.524748 -0.586531 38 1 0 -0.969633 1.204775 -1.298557 39 1 0 -2.689630 0.037811 -2.525142 40 1 0 -5.988798 -1.215301 0.951082 41 1 0 -5.101274 -0.239662 -3.142960 42 1 0 -3.649757 2.040186 2.217984 43 1 0 3.081130 -1.233120 3.242840 44 1 0 -2.880782 4.322623 -1.178445 45 1 0 5.131348 -1.046898 2.236324 46 1 0 3.035167 -0.032221 -1.374419 47 1 0 7.254487 -0.322760 1.220404 48 1 0 5.179405 0.687966 -2.412284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443489 0.000000 3 F 8.753984 4.686091 0.000000 4 O 4.558922 4.266600 6.299781 0.000000 5 N 4.998829 3.442577 6.054508 2.947407 0.000000 6 N 2.562469 5.324256 8.682631 3.059112 4.796738 7 N 5.879782 4.574019 6.348960 2.793787 1.350469 8 N 7.090668 4.602911 5.845293 4.737503 2.188791 9 N 9.348454 12.788388 15.667160 9.403147 11.027999 10 C 3.819705 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367644 2.394352 3.813484 12 C 3.595578 2.907616 6.363843 2.406878 1.443882 13 C 4.992521 2.372978 4.137125 2.422793 2.827204 14 C 3.952139 4.147238 6.399760 2.816483 4.995620 15 C 1.750775 4.153398 7.826522 2.989375 4.285522 16 C 5.224038 1.355136 3.593890 3.736508 3.319287 17 C 6.226580 3.619240 3.615195 2.750174 3.604293 18 C 2.538183 6.239460 9.936000 4.302076 5.611456 19 C 6.539885 2.339395 2.347080 4.867657 4.348016 20 C 7.383135 4.115795 2.357955 4.138649 4.572132 21 C 5.877040 3.475881 5.731601 4.168553 1.341924 22 C 1.713894 5.995716 10.129636 5.049022 5.793256 23 C 7.492602 3.596909 1.341143 4.996331 4.860665 24 C 3.977812 7.603911 11.070415 5.075733 6.564118 25 C 7.021213 5.092417 6.191967 3.991661 2.086440 26 C 4.708228 8.708380 12.385849 6.452646 7.719681 27 C 4.964741 8.000454 10.973662 4.764857 6.605869 28 C 6.082119 9.973170 13.472175 7.362936 8.731198 29 C 6.284177 9.359063 12.180605 5.932689 7.760116 30 C 6.762411 10.268877 13.382239 7.143041 8.752170 31 C 8.187735 11.653939 14.629081 8.365089 9.987785 32 H 2.799489 2.380472 6.075046 3.308996 4.055026 33 H 3.259622 3.880118 7.413362 2.557682 2.075297 34 H 3.275439 2.287057 6.392483 3.354552 2.058627 35 H 4.394584 4.987539 6.952230 2.517436 5.172432 36 H 4.823999 3.969114 5.469439 3.103875 5.121489 37 H 3.893221 4.672194 7.092063 3.844783 5.910825 38 H 5.153867 4.562919 6.350548 0.976454 2.469521 39 H 6.420446 4.494240 4.502813 2.327722 3.852895 40 H 6.956522 2.578317 2.610067 5.840513 5.032538 41 H 8.336564 5.200119 2.599406 4.761607 5.389342 42 H 5.765088 3.044182 5.746481 4.830976 2.129330 43 H 2.451458 6.803925 11.090196 6.082886 6.595911 44 H 7.966705 6.094419 6.628016 4.585486 3.127498 45 H 4.442547 8.700145 12.643256 6.964314 7.988848 46 H 4.885522 7.361808 10.034243 3.819624 5.919291 47 H 6.788877 10.843499 14.476032 8.409275 9.655060 48 H 7.107347 9.824879 12.281523 6.083388 8.049666 6 7 8 9 10 6 N 0.000000 7 N 5.103218 0.000000 8 N 6.963772 2.256432 0.000000 9 N 7.600623 10.649613 12.757251 0.000000 10 C 3.181545 2.946480 4.380434 10.282215 0.000000 11 C 2.481473 4.441093 5.821826 10.018446 1.556812 12 C 3.542384 2.417774 3.596315 10.326866 1.549607 13 C 4.625549 3.312483 4.120312 11.714476 1.531716 14 C 3.005883 5.362952 6.863223 10.067697 2.545497 15 C 1.296141 4.891766 6.455069 8.858929 2.527481 16 C 5.494208 4.140861 4.273498 12.836689 2.570995 17 C 5.437152 3.609929 4.433648 12.073917 2.543586 18 C 1.375197 5.967510 7.768286 6.859863 4.373476 19 C 6.826183 5.034081 4.723723 14.127941 3.861134 20 C 6.779563 4.595389 4.869364 13.426096 3.838689 21 C 6.039346 2.199214 1.322424 12.292841 3.504599 22 C 2.313879 6.416321 7.924823 7.771262 4.749338 23 C 7.357386 5.200951 4.985929 14.373149 4.327580 24 C 2.447093 6.680385 8.640844 5.392372 5.469679 25 C 6.416090 1.323813 1.353091 11.770736 4.038208 26 C 3.732660 7.887015 9.767085 4.832300 6.770284 27 C 2.823594 6.444600 8.575441 4.834664 5.503640 28 C 4.867322 8.737887 10.700388 3.509382 7.860361 29 C 4.207655 7.456361 9.620847 3.511749 6.795080 30 C 5.060683 8.548559 10.636607 2.592396 7.874585 31 C 6.455770 9.677403 11.782413 1.163117 9.189413 32 H 3.327603 4.928399 5.928488 10.927491 2.141948 33 H 2.962251 2.713231 4.211473 9.347413 2.162823 34 H 3.982561 3.298021 3.918899 10.980892 2.202740 35 H 2.758502 5.284894 7.046357 9.259439 2.814435 36 H 4.038091 5.455705 6.747067 11.014359 2.760774 37 H 3.258828 6.373953 7.828257 10.149521 3.496716 38 H 3.740515 1.953305 4.042314 9.572353 1.929179 39 H 5.193234 3.523888 4.778976 11.347634 2.703759 40 H 7.570607 5.853347 5.242590 14.984727 4.725327 41 H 7.517230 5.192411 5.483853 13.818882 4.710510 42 H 6.371657 3.226844 2.152265 12.903581 3.902735 43 H 3.357240 7.251085 8.662999 7.742020 5.762909 44 H 7.132982 2.102479 2.148239 11.960940 4.873168 45 H 4.091743 8.321565 10.052685 5.636730 7.076932 46 H 2.444727 5.667384 7.853775 5.657753 4.703886 47 H 5.835236 9.704674 11.608591 3.487455 8.849233 48 H 4.841990 7.573441 9.788703 3.491753 7.115599 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068517 0.000000 15 C 1.502261 2.881081 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851802 4.482293 17 C 3.550554 3.642474 1.395775 3.601657 4.884644 18 C 3.663710 4.373634 5.853220 4.278158 2.216762 19 C 4.447356 4.371851 2.449455 4.873490 5.823139 20 C 4.730510 4.799569 2.439733 4.669543 6.144466 21 C 4.799521 2.524809 3.397123 5.990144 5.388673 22 C 3.912754 4.485390 6.146254 4.781227 2.437354 23 C 5.070582 5.068842 2.795994 5.193442 6.515970 24 C 4.920836 5.486475 6.971306 5.317294 3.576347 25 C 5.569209 3.463471 4.003470 6.467328 6.133068 26 C 6.151740 6.646224 8.278813 6.580493 4.721863 27 C 5.191318 5.704690 6.952387 5.363927 4.109769 28 C 7.340063 7.765120 9.369783 7.652378 5.968857 29 C 6.552466 6.973254 8.216034 6.630067 5.495405 30 C 7.515825 7.910967 9.345829 7.677562 6.295675 31 C 8.889095 9.231043 10.638661 8.981213 7.706391 32 H 1.095297 2.815238 2.628976 2.157687 2.114854 33 H 2.845615 1.092639 3.454805 4.177581 2.610692 34 H 2.741913 1.088946 2.866479 4.219518 3.052868 35 H 2.160986 4.174182 3.533965 1.090877 2.732914 36 H 2.169506 4.237267 2.696320 1.093251 3.441287 37 H 2.165775 4.704276 4.012760 1.093144 2.734628 38 H 3.223607 2.413612 2.709338 3.775492 3.728412 39 H 3.728231 3.887081 2.129099 3.586934 4.898418 40 H 5.167061 5.049548 3.426738 5.665439 6.474272 41 H 5.611493 5.714216 3.426394 5.367359 6.999816 42 H 4.961066 2.863638 3.702399 6.235239 5.549641 43 H 4.950101 5.346890 7.144498 5.831238 3.498584 44 H 6.419987 4.446145 4.796304 7.181418 6.979362 45 H 6.339342 6.845333 8.564260 6.879402 4.850038 46 H 4.532372 5.080863 6.087460 4.612772 3.698052 47 H 8.283575 8.682836 10.364384 8.624609 6.868910 48 H 7.016634 7.394640 8.453156 6.966535 6.129112 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608742 6.747586 0.000000 19 C 1.385581 2.785608 7.972281 0.000000 20 C 2.760894 1.391686 8.091655 2.427681 0.000000 21 C 3.418188 4.103060 6.809810 4.130953 4.722907 22 C 6.634614 7.237745 1.373191 7.995886 8.515454 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866107 7.703992 1.467808 9.219246 9.080188 25 C 4.583466 4.098598 7.262501 5.181795 4.745917 26 C 9.093461 9.071743 2.508741 10.461124 10.444403 27 C 8.031947 7.449376 2.476685 9.332402 8.826361 28 C 10.276624 10.049841 3.777744 11.634803 11.433412 29 C 9.346407 8.606798 3.756700 10.627027 9.970113 30 C 10.394025 9.846146 4.267509 11.714318 11.222775 31 C 11.732659 11.054491 5.696759 13.036375 12.418704 32 H 2.754103 3.837005 4.316358 3.981995 4.808244 33 H 4.122629 4.470439 3.578361 5.447832 5.721385 34 H 2.913910 4.171447 4.667883 4.197611 5.168466 35 H 4.574482 3.812157 4.068036 5.598463 4.977186 36 H 3.397583 2.968705 5.339139 4.182329 3.826912 37 H 4.575659 4.603040 4.330645 5.541913 5.561462 38 H 3.983901 2.881594 4.847942 5.033948 4.193089 39 H 3.353243 1.084438 6.520217 3.869964 2.151084 40 H 2.154526 3.869361 8.638892 1.083796 3.413687 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321684 4.597429 7.073037 3.959611 5.097031 43 H 7.551606 8.273532 2.218442 8.904087 9.539430 44 H 5.464832 4.624629 7.983977 5.941396 5.158400 45 H 9.236159 9.481594 2.741123 10.608020 10.829780 46 H 7.248717 6.472839 2.661147 8.503913 7.839000 47 H 11.220528 11.088743 4.656950 12.588040 12.471320 48 H 9.671685 8.674394 4.626700 10.894561 10.001364 21 22 23 24 25 21 C 0.000000 22 C 6.830903 0.000000 23 C 4.712966 8.823589 0.000000 24 C 7.818137 2.537825 9.737702 0.000000 25 C 2.087147 7.641167 5.230750 7.970385 0.000000 26 C 8.919957 3.035040 11.051844 1.402921 9.145306 27 C 7.923342 3.766529 9.658381 1.403105 7.717753 28 C 9.957428 4.416210 12.139250 2.424540 9.969387 29 C 9.072257 4.950331 10.880109 2.424689 8.673089 30 C 10.029420 5.215547 12.065329 2.799978 9.757840 31 C 11.259750 6.621176 13.324545 4.229257 10.837099 32 H 4.794818 4.235886 4.841728 5.688578 5.922438 33 H 3.252365 3.764115 6.105016 4.580781 3.887730 34 H 2.648848 4.459139 5.152749 5.927746 4.131730 35 H 6.298039 4.864039 5.739792 4.855317 6.446917 36 H 5.964616 5.803993 4.337257 6.372014 6.411031 37 H 6.875157 4.702336 5.954261 5.378800 7.495194 38 H 3.676531 5.578216 5.086705 5.514825 3.138915 39 H 4.574341 7.202070 3.376877 7.304542 4.135080 40 H 4.612948 8.512979 2.163376 9.950801 5.907833 41 H 5.540611 9.384134 2.145529 9.744868 5.232618 42 H 1.080805 6.891288 4.799889 8.200874 3.147107 43 H 7.560197 1.081076 9.794798 2.946595 8.434239 44 H 3.132076 8.475682 5.778752 8.555223 1.081067 45 H 9.111631 2.745384 11.316575 2.163513 9.562176 46 H 7.258121 4.022668 8.734280 2.146586 6.942488 47 H 10.845717 5.084062 13.141084 3.409975 10.916974 48 H 9.366140 5.891506 11.014420 3.410214 8.734754 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812635 6.127961 8.077162 7.506242 8.384046 33 H 5.692802 4.836664 6.776268 6.072307 6.942404 34 H 6.976378 6.361841 8.189899 7.671570 8.499664 35 H 6.175529 4.653126 7.112690 5.833041 6.969398 36 H 7.657003 6.333555 8.709479 7.566419 8.673570 37 H 6.515682 5.584431 7.613304 6.829119 7.753748 38 H 6.857534 5.123470 7.696279 6.194178 7.411269 39 H 8.699354 6.870720 9.568413 7.934352 9.231991 40 H 11.136046 10.171220 12.359090 11.493733 12.526817 41 H 11.131780 9.360256 12.045735 10.422741 11.726782 42 H 9.237729 8.468718 10.358229 9.676481 10.560787 43 H 2.933854 4.309168 4.265563 5.311146 5.296190 44 H 9.732481 8.151875 10.447810 8.987561 10.109549 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395079 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783044 0.000000 33 H 8.254327 3.315311 0.000000 34 H 9.860566 2.586409 1.779276 0.000000 35 H 8.209472 3.061822 4.262400 4.716026 0.000000 36 H 9.948437 2.505694 4.735632 4.530748 1.776280 37 H 9.061007 2.487795 4.900106 4.856843 1.774644 38 H 8.573019 4.032777 2.551116 3.470924 3.471076 39 H 10.371391 4.285232 4.506255 4.628194 3.475864 40 H 13.875754 4.519556 6.127140 4.669937 6.483470 41 H 12.857395 5.783722 6.574139 6.173515 5.530230 42 H 11.839582 4.719920 3.649179 2.548086 6.703198 43 H 6.631101 5.175623 4.582819 5.225073 5.926547 44 H 11.093501 6.855913 4.776517 5.183203 7.044362 45 H 4.584412 6.847293 5.922190 7.009696 6.633329 46 H 4.601480 5.550353 4.326424 5.843882 3.811694 47 H 2.671109 8.960857 7.679284 9.041042 8.128118 48 H 2.673002 8.033458 6.550721 8.194008 6.060775 36 37 38 39 40 36 H 0.000000 37 H 1.775167 0.000000 38 H 3.968039 4.812843 0.000000 39 H 3.090796 4.641434 2.413443 0.000000 40 H 5.004395 6.210144 6.009132 4.953679 0.000000 41 H 4.483351 6.254671 4.749597 2.504938 4.301250 42 H 6.199533 7.012990 4.499671 5.237232 4.204088 43 H 6.850909 5.680140 6.555631 8.257515 9.355002 44 H 7.085530 8.241587 3.658947 4.495525 6.698004 45 H 7.966193 6.713347 7.401850 9.220404 11.195439 46 H 5.504418 4.984571 4.192175 5.839723 9.393592 47 H 9.695180 8.521358 8.735827 10.632243 13.276060 48 H 7.813653 7.251083 6.270418 7.896655 11.817928 41 42 43 44 45 41 H 0.000000 42 H 6.003693 0.000000 43 H 10.426750 7.554449 0.000000 44 H 5.440987 4.163721 9.271377 0.000000 45 H 11.588566 9.307966 2.291539 10.231648 0.000000 46 H 8.329011 7.866920 4.771096 7.348572 4.296628 47 H 13.103842 11.201840 4.726089 11.404286 2.462557 48 H 10.348272 10.060914 6.330383 8.927469 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864663 0.0631279 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3652266282 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3108826940 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= -0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.55D-15 for 2431. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2431. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 809 242. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000365 -0.000000900 -0.000000381 2 9 0.000000184 -0.000000277 0.000000456 3 9 -0.000000422 0.000000888 0.000000808 4 8 -0.000000295 0.000000292 0.000000135 5 7 0.000000138 -0.000000153 0.000001017 6 7 -0.000000243 -0.000000408 -0.000000387 7 7 -0.000000208 0.000000079 0.000001247 8 7 0.000000285 0.000000063 0.000001402 9 7 -0.000000350 -0.000000190 -0.000001011 10 6 -0.000000134 0.000000356 0.000000259 11 6 0.000000233 -0.000000438 -0.000000294 12 6 0.000000316 -0.000000156 0.000000365 13 6 -0.000000102 0.000000244 0.000000512 14 6 -0.000000438 0.000000429 -0.000000442 15 6 0.000000105 -0.000000032 -0.000000848 16 6 0.000000240 0.000000186 0.000000230 17 6 -0.000000306 0.000000771 0.000000423 18 6 0.000000326 -0.000000467 -0.000000532 19 6 -0.000000349 0.000000313 0.000000356 20 6 -0.000000359 0.000000945 0.000000600 21 6 0.000000765 -0.000000240 0.000001265 22 6 0.000000194 -0.000000853 -0.000000816 23 6 0.000000021 0.000000699 0.000001065 24 6 0.000000044 -0.000000469 -0.000000845 25 6 0.000000480 0.000000600 0.000001411 26 6 0.000000157 -0.000000695 -0.000001072 27 6 -0.000000083 -0.000000058 -0.000000541 28 6 0.000000020 -0.000000666 -0.000001229 29 6 -0.000000198 0.000000047 -0.000000706 30 6 -0.000000166 -0.000000344 -0.000000811 31 6 0.000000057 -0.000000084 -0.000001156 32 1 0.000000035 -0.000000244 -0.000000296 33 1 0.000000232 -0.000000243 0.000000401 34 1 0.000000341 -0.000000475 0.000000387 35 1 -0.000000386 0.000000491 -0.000000613 36 1 -0.000000397 0.000000486 -0.000000477 37 1 -0.000000307 0.000000172 -0.000000999 38 1 -0.000000017 0.000000461 0.000000572 39 1 -0.000000397 0.000000905 0.000000461 40 1 0.000000160 0.000000139 0.000000693 41 1 -0.000000504 0.000001258 0.000000771 42 1 0.000000458 -0.000000436 0.000001207 43 1 0.000000490 -0.000001130 -0.000000875 44 1 0.000000037 0.000000582 0.000001740 45 1 0.000000325 -0.000001097 -0.000001083 46 1 -0.000000210 0.000000218 -0.000000533 47 1 0.000000200 -0.000000917 -0.000001215 48 1 -0.000000339 0.000000351 -0.000000625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001740 RMS 0.000000602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000079 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 33 DE= -1.27D-11 DEPred=-2.57D-11 R= 4.95D-01 Trust test= 4.95D-01 RLast= 1.94D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00149 0.00303 0.00370 0.00463 0.00542 Eigenvalues --- 0.00821 0.01009 0.01301 0.01388 0.01518 Eigenvalues --- 0.01813 0.01867 0.01888 0.02045 0.02060 Eigenvalues --- 0.02122 0.02131 0.02158 0.02163 0.02172 Eigenvalues --- 0.02178 0.02196 0.02202 0.02209 0.02223 Eigenvalues --- 0.02241 0.02244 0.02255 0.02264 0.02359 Eigenvalues --- 0.02463 0.02485 0.02512 0.02814 0.04001 Eigenvalues --- 0.04684 0.04935 0.05074 0.05475 0.05650 Eigenvalues --- 0.05673 0.05700 0.05893 0.06579 0.06739 Eigenvalues --- 0.07412 0.07964 0.08334 0.09220 0.12462 Eigenvalues --- 0.14732 0.15159 0.15837 0.15905 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16047 0.16095 0.16210 0.16631 0.17089 Eigenvalues --- 0.17272 0.19446 0.20277 0.21870 0.22246 Eigenvalues --- 0.22668 0.22804 0.23404 0.23887 0.24055 Eigenvalues --- 0.24518 0.24683 0.24833 0.24991 0.25012 Eigenvalues --- 0.25179 0.25658 0.25867 0.26402 0.27449 Eigenvalues --- 0.28251 0.28979 0.29604 0.31550 0.31787 Eigenvalues --- 0.32828 0.33370 0.34242 0.34449 0.34471 Eigenvalues --- 0.34479 0.34629 0.34750 0.34979 0.35338 Eigenvalues --- 0.35357 0.35402 0.35426 0.35476 0.35532 Eigenvalues --- 0.35582 0.35898 0.35940 0.36025 0.36196 Eigenvalues --- 0.37103 0.41135 0.41616 0.42335 0.42785 Eigenvalues --- 0.42884 0.44732 0.44916 0.45357 0.45912 Eigenvalues --- 0.46478 0.46764 0.47032 0.47461 0.47695 Eigenvalues --- 0.48504 0.49081 0.49676 0.50200 0.52291 Eigenvalues --- 0.52833 0.53838 0.55204 0.56252 0.60598 Eigenvalues --- 0.64712 0.65767 1.26383 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.00347372D-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: 0.37099 0.62901 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 -0.00000 -0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 -0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 -0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 -0.00000 0.00000 0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 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D97 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00291 -0.00000 0.00000 -0.00000 0.00000 -0.00291 D99 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D100 3.13945 -0.00000 0.00000 0.00000 0.00000 3.13945 D101 -3.12983 -0.00000 0.00000 0.00000 0.00000 -3.12983 D102 0.02595 0.00000 0.00001 0.00000 0.00001 0.02595 D103 0.00896 -0.00000 0.00000 -0.00000 0.00000 0.00896 D104 -3.11845 0.00000 0.00001 0.00000 0.00001 -3.11844 D105 3.13140 -0.00000 -0.00000 -0.00000 -0.00000 3.13140 D106 -0.00691 0.00000 -0.00000 -0.00000 -0.00000 -0.00692 D107 -0.00746 -0.00000 -0.00000 -0.00000 -0.00000 -0.00746 D108 3.13741 0.00000 -0.00000 0.00000 -0.00000 3.13740 D109 -0.00434 0.00000 -0.00000 0.00000 -0.00000 -0.00434 D110 -3.13922 0.00000 0.00000 -0.00000 0.00000 -3.13922 D111 3.12324 -0.00000 -0.00000 0.00000 -0.00000 3.12324 D112 -0.01164 -0.00000 -0.00000 -0.00000 -0.00000 -0.01164 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13818 D115 3.13963 -0.00000 0.00000 -0.00000 0.00000 3.13963 D116 0.00007 -0.00000 0.00000 -0.00000 0.00000 0.00007 D117 -0.00189 -0.00000 -0.00000 -0.00000 -0.00000 -0.00189 D118 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D119 3.13305 -0.00000 -0.00000 0.00000 -0.00000 3.13304 D120 -0.00560 -0.00000 -0.00000 0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 -0.00000 0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-4.448799D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664393 2.622769 2 9 0 -3.555853 -0.969131 1.768337 3 9 0 -6.961811 -0.892986 -1.449287 4 8 0 -0.770954 0.251593 -1.224664 5 7 0 -2.109162 1.983784 0.749143 6 7 0 1.548944 -1.080075 0.259550 7 7 0 -1.832918 2.689717 -0.368495 8 7 0 -3.694810 3.487537 0.625651 9 7 0 8.590531 0.979997 -1.725805 10 6 0 -1.492861 -0.226084 -0.115077 11 6 0 -0.877929 -1.596628 0.293743 12 6 0 -1.355129 0.789131 1.047528 13 6 0 -2.971501 -0.419449 -0.464914 14 6 0 -0.803467 -2.546282 -0.903095 15 6 0 0.481907 -1.425985 0.908979 16 6 0 -3.932428 -0.776907 0.480845 17 6 0 -3.422347 -0.231627 -1.772448 18 6 0 2.645810 -0.977208 1.082636 19 6 0 -5.275403 -0.941796 0.182407 20 6 0 -4.759811 -0.387372 -2.124195 21 6 0 -3.227282 2.461612 1.316811 22 6 0 2.399120 -1.256207 2.404361 23 6 0 -5.667104 -0.739845 -1.134731 24 6 0 3.931034 -0.573823 0.499593 25 6 0 -2.812044 3.580255 -0.395614 26 6 0 5.129829 -0.655469 1.223755 27 6 0 3.964125 -0.089731 -0.816942 28 6 0 6.329467 -0.255670 0.656730 29 6 0 5.158988 0.311288 -1.394561 30 6 0 6.349582 0.232046 -0.658456 31 6 0 7.584882 0.644222 -1.247512 32 1 0 -1.542632 -2.019849 1.054485 33 1 0 -0.300451 1.052195 1.158489 34 1 0 -1.726036 0.385128 1.988280 35 1 0 -0.126063 -2.143098 -1.657137 36 1 0 -1.792346 -2.676704 -1.350651 37 1 0 -0.432892 -3.524756 -0.586512 38 1 0 -0.969628 1.204762 -1.298565 39 1 0 -2.689633 0.037792 -2.525143 40 1 0 -5.988799 -1.215298 0.951092 41 1 0 -5.101276 -0.239684 -3.142957 42 1 0 -3.649756 2.040209 2.217962 43 1 0 3.081134 -1.233111 3.242842 44 1 0 -2.880757 4.322624 -1.178477 45 1 0 5.131364 -1.047019 2.236279 46 1 0 3.035146 -0.032107 -1.374376 47 1 0 7.254502 -0.322869 1.220364 48 1 0 5.179382 0.688092 -2.412237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443493 0.000000 3 F 8.753987 4.686091 0.000000 4 O 4.558926 4.266601 6.299780 0.000000 5 N 4.998837 3.442583 6.054511 2.947405 0.000000 6 N 2.562469 5.324256 8.682631 3.059110 4.796735 7 N 5.879787 4.574028 6.348970 2.793786 1.350469 8 N 7.090679 4.602927 5.845309 4.737503 2.188791 9 N 9.348452 12.788385 15.667159 9.403144 11.027982 10 C 3.819709 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367644 2.394352 3.813486 12 C 3.595586 2.907617 6.363842 2.406878 1.443882 13 C 4.992525 2.372978 4.137125 2.422793 2.827205 14 C 3.952138 4.147238 6.399759 2.816481 4.995620 15 C 1.750776 4.153399 7.826522 2.989375 4.285523 16 C 5.224042 1.355136 3.593891 3.736507 3.319291 17 C 6.226583 3.619240 3.615195 2.750174 3.604292 18 C 2.538183 6.239462 9.936001 4.302077 5.611457 19 C 6.539888 2.339395 2.347080 4.867657 4.348021 20 C 7.383137 4.115795 2.357955 4.138648 4.572132 21 C 5.877052 3.475894 5.731608 4.168552 1.341924 22 C 1.713894 5.995719 10.129638 5.049025 5.793263 23 C 7.492605 3.596909 1.341143 4.996330 4.860667 24 C 3.977812 7.603911 11.070415 5.075733 6.564114 25 C 7.021220 5.092431 6.191986 3.991662 2.086440 26 C 4.708228 8.708388 12.385852 6.452655 7.719708 27 C 4.964739 8.000443 10.973658 4.764842 6.605824 28 C 6.082118 9.973177 13.472177 7.362944 8.731217 29 C 6.284174 9.359053 12.180602 5.932676 7.760072 30 C 6.762409 10.268875 13.382238 7.143039 8.752158 31 C 8.187733 11.653936 14.629081 8.365087 9.987769 32 H 2.799489 2.380473 6.075047 3.308996 4.055030 33 H 3.259628 3.880118 7.413362 2.557685 2.075297 34 H 3.275452 2.287056 6.392479 3.354552 2.058627 35 H 4.394584 4.987537 6.952226 2.517431 5.172428 36 H 4.823997 3.969112 5.469438 3.103875 5.121490 37 H 3.893218 4.672196 7.092065 3.844780 5.910826 38 H 5.153869 4.562922 6.350553 0.976455 2.469518 39 H 6.420449 4.494241 4.502813 2.327721 3.852892 40 H 6.956524 2.578315 2.610068 5.840512 5.032543 41 H 8.336567 5.200119 2.599406 4.761606 5.389341 42 H 5.765103 3.044193 5.746482 4.830975 2.129330 43 H 2.451460 6.803929 11.090199 6.082889 6.595917 44 H 7.966712 6.094435 6.628041 4.585487 3.127499 45 H 4.442547 8.700160 12.643260 6.964329 7.988902 46 H 4.885519 7.361788 10.034235 3.819594 5.919210 47 H 6.788877 10.843510 14.476037 8.409288 9.655097 48 H 7.107344 9.824862 12.281517 6.083367 8.049596 6 7 8 9 10 6 N 0.000000 7 N 5.103211 0.000000 8 N 6.963768 2.256432 0.000000 9 N 7.600624 10.649588 12.757222 0.000000 10 C 3.181544 2.946482 4.380438 10.282211 0.000000 11 C 2.481472 4.441094 5.821831 10.018448 1.556813 12 C 3.542383 2.417774 3.596316 10.326856 1.549607 13 C 4.625548 3.312489 4.120321 11.714473 1.531716 14 C 3.005885 5.362951 6.863228 10.067706 2.545497 15 C 1.296140 4.891764 6.455071 8.858929 2.527481 16 C 5.494207 4.140870 4.273513 12.836686 2.570995 17 C 5.437151 3.609934 4.433655 12.073916 2.543586 18 C 1.375197 5.967506 7.768285 6.859862 4.373477 19 C 6.826183 5.034091 4.723741 14.127940 3.861135 20 C 6.779562 4.595396 4.869374 13.426096 3.838689 21 C 6.039345 2.199213 1.322424 12.292819 3.504601 22 C 2.313879 6.416323 7.924828 7.771258 4.749341 23 C 7.357385 5.200961 4.985945 14.373148 4.327580 24 C 2.447093 6.680375 8.640836 5.392371 5.469678 25 C 6.416084 1.323813 1.353091 11.770704 4.038213 26 C 3.732656 7.887038 9.767112 4.832300 6.770293 27 C 2.823600 6.444544 8.575385 4.834664 5.503627 28 C 4.867319 8.737902 10.700407 3.509382 7.860367 29 C 4.207659 7.456306 9.620788 3.511749 6.795068 30 C 5.060684 8.548540 10.636586 2.592396 7.874583 31 C 6.455771 9.677380 11.782386 1.163117 9.189410 32 H 3.327603 4.928403 5.928497 10.927492 2.141949 33 H 2.962250 2.713230 4.211470 9.347402 2.162824 34 H 3.982564 3.298021 3.918900 10.980886 2.202739 35 H 2.758505 5.284889 7.046355 9.259452 2.814432 36 H 4.038093 5.455709 6.747074 11.014370 2.760775 37 H 3.258828 6.373953 7.828263 10.149530 3.496716 38 H 3.740508 1.953303 4.042312 9.572340 1.929180 39 H 5.193233 3.523889 4.778977 11.347633 2.703758 40 H 7.570606 5.853358 5.242610 14.984724 4.725327 41 H 7.517230 5.192417 5.483861 13.818883 4.710510 42 H 6.371658 3.226844 2.152265 12.903565 3.902736 43 H 3.357239 7.251086 8.663003 7.742012 5.762912 44 H 7.132974 2.102480 2.148238 11.960902 4.873173 45 H 4.091734 8.321615 10.052745 5.636731 7.076946 46 H 2.444739 5.667289 7.853681 5.657752 4.703861 47 H 5.835231 9.704708 11.608631 3.487455 8.849245 48 H 4.841997 7.573357 9.788613 3.491753 7.115580 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851801 4.482293 17 C 3.550555 3.642473 1.395775 3.601657 4.884644 18 C 3.663710 4.373637 5.853220 4.278158 2.216762 19 C 4.447356 4.371851 2.449456 4.873489 5.823140 20 C 4.730511 4.799567 2.439733 4.669543 6.144467 21 C 4.799526 2.524810 3.397128 5.990147 5.388675 22 C 3.912754 4.485397 6.146257 4.781226 2.437355 23 C 5.070583 5.068841 2.795994 5.193441 6.515970 24 C 4.920836 5.486474 6.971305 5.317295 3.576347 25 C 5.569213 3.463472 4.003482 6.467331 6.133067 26 C 6.151735 6.646247 8.278819 6.580476 4.721859 27 C 5.191324 5.704657 6.952378 5.363954 4.109772 28 C 7.340060 7.765137 9.369787 7.652366 5.968854 29 C 6.552471 6.973224 8.216026 6.630092 5.495408 30 C 7.515826 7.910960 9.345827 7.677569 6.295675 31 C 8.889096 9.231034 10.638659 8.981221 7.706391 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741915 1.088946 2.866476 4.219519 3.052872 35 H 2.160986 4.174180 3.533961 1.090877 2.732916 36 H 2.169506 4.237268 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709342 3.775491 3.728409 39 H 3.728232 3.887079 2.129099 3.586934 4.898418 40 H 5.167060 5.049548 3.426738 5.665438 6.474272 41 H 5.611494 5.714214 3.426394 5.367359 6.999817 42 H 4.961072 2.863639 3.702400 6.235243 5.549646 43 H 4.950102 5.346896 7.144500 5.831238 3.498585 44 H 6.419992 4.446146 4.796318 7.181422 6.979361 45 H 6.339331 6.845376 8.564270 6.879366 4.850030 46 H 4.532383 5.080803 6.087443 4.612822 3.698058 47 H 8.283569 8.682866 10.364392 8.624588 6.868906 48 H 7.016643 7.394593 8.453142 6.966575 6.129116 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418198 4.103061 6.809812 4.130963 4.722910 22 C 6.634617 7.237747 1.373191 7.995888 8.515456 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866106 7.703992 1.467808 9.219245 9.080188 25 C 4.583482 4.098609 7.262497 5.181814 4.745931 26 C 9.093467 9.071747 2.508740 10.461129 10.444406 27 C 8.031937 7.449370 2.476685 9.332395 8.826356 28 C 10.276629 10.049844 3.777743 11.634808 11.433415 29 C 9.346398 8.606793 3.756700 10.627020 9.970109 30 C 10.394023 9.846145 4.267507 11.714317 11.222775 31 C 11.732657 11.054490 5.696758 13.036373 12.418703 32 H 2.754104 3.837006 4.316358 3.981996 4.808246 33 H 4.122629 4.470439 3.578363 5.447832 5.721386 34 H 2.913906 4.171443 4.667889 4.197607 5.168462 35 H 4.574479 3.812152 4.068038 5.598459 4.977182 36 H 3.397581 2.968707 5.339139 4.182327 3.826913 37 H 4.575661 4.603041 4.330642 5.541916 5.561463 38 H 3.983904 2.881599 4.847938 5.033953 4.193095 39 H 3.353242 1.084438 6.520218 3.869964 2.151084 40 H 2.154526 3.869361 8.638892 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321690 4.597426 7.073042 3.959616 5.097029 43 H 7.551609 8.273535 2.218441 8.904090 9.539433 44 H 5.464849 4.624643 7.983971 5.941418 5.158419 45 H 9.236170 9.481600 2.741121 10.608028 10.829784 46 H 7.248700 6.472827 2.661148 8.503900 7.838992 47 H 11.220536 11.088750 4.656949 12.588047 12.471325 48 H 9.671671 8.674385 4.626699 10.894550 10.001357 21 22 23 24 25 21 C 0.000000 22 C 6.830911 0.000000 23 C 4.712973 8.823591 0.000000 24 C 7.818133 2.537824 9.737701 0.000000 25 C 2.087147 7.641168 5.230768 7.970374 0.000000 26 C 8.919987 3.035043 11.051847 1.402920 9.145330 27 C 7.923295 3.766524 9.658375 1.403105 7.717693 28 C 9.957449 4.416210 12.139253 2.424540 9.969402 29 C 9.072209 4.950326 10.880104 2.424689 8.673027 30 C 10.029405 5.215543 12.065328 2.799978 9.757816 31 C 11.259731 6.621173 13.324544 4.229257 10.837070 32 H 4.794826 4.235886 4.841729 5.688578 5.922446 33 H 3.252363 3.764120 6.105016 4.580780 3.887727 34 H 2.648849 4.459149 5.152744 5.927749 4.131731 35 H 6.298038 4.864040 5.739787 4.855321 6.446914 36 H 5.964620 5.803992 4.337256 6.372017 6.411039 37 H 6.875162 4.702332 5.954263 5.378799 7.495198 38 H 3.676529 5.578216 5.086710 5.514818 3.138915 39 H 4.574339 7.202072 3.376877 7.304541 4.135085 40 H 4.612959 8.512981 2.163377 9.950800 5.907853 41 H 5.540612 9.384136 2.145529 9.744868 5.232630 42 H 1.080805 6.891299 4.799889 8.200874 3.147107 43 H 7.560205 1.081076 9.794800 2.946592 8.434240 44 H 3.132076 8.475682 5.778774 8.555209 1.081067 45 H 9.111690 2.745391 11.316580 2.163512 9.562231 46 H 7.258039 4.022662 8.734270 2.146586 6.942389 47 H 10.845757 5.084064 13.141090 3.409975 10.917010 48 H 9.366065 5.891500 11.014412 3.410213 8.734658 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812629 6.127967 8.077158 7.506247 8.384047 33 H 5.692830 4.836624 6.776289 6.072272 6.942396 34 H 6.976404 6.361815 8.189919 7.671546 8.499661 35 H 6.175514 4.653158 7.112681 5.833071 6.969408 36 H 7.656988 6.333580 8.709468 7.566444 8.673578 37 H 6.515653 5.584466 7.613283 6.829151 7.753753 38 H 6.857545 5.123436 7.696287 6.194146 7.411258 39 H 8.699358 6.870714 9.568417 7.934347 9.231991 40 H 11.136051 10.171211 12.359094 11.493725 12.526814 41 H 11.131782 9.360253 12.045737 10.422739 11.726783 42 H 9.237761 8.468676 10.358253 9.676439 10.560776 43 H 2.933859 4.309157 4.265563 5.311135 5.296183 44 H 9.732503 8.151810 10.447822 8.987492 10.109521 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254317 3.315311 0.000000 34 H 9.860561 2.586411 1.779276 0.000000 35 H 8.209483 3.061822 4.262400 4.716025 0.000000 36 H 9.948447 2.505693 4.735633 4.530747 1.776280 37 H 9.061015 2.487798 4.900107 4.856847 1.774644 38 H 8.573007 4.032778 2.551115 3.470922 3.471072 39 H 10.371391 4.285234 4.506256 4.628190 3.475860 40 H 13.875751 4.519556 6.127139 4.669932 6.483466 41 H 12.857395 5.783723 6.574140 6.173510 5.530226 42 H 11.839568 4.719928 3.649178 2.548087 6.703197 43 H 6.631093 5.175623 4.582823 5.225084 5.926548 44 H 11.093467 6.855922 4.776515 5.183204 7.044360 45 H 4.584413 6.847282 5.922242 7.009742 6.633296 46 H 4.601479 5.550364 4.326352 5.843833 3.811755 47 H 2.671109 8.960850 7.679319 9.041074 8.128098 48 H 2.673002 8.033466 6.550666 8.193969 6.060821 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968042 4.812842 0.000000 39 H 3.090800 4.641434 2.413448 0.000000 40 H 5.004392 6.210146 6.009137 4.953679 0.000000 41 H 4.483352 6.254672 4.749603 2.504938 4.301250 42 H 6.199536 7.012996 4.499669 5.237228 4.204094 43 H 6.850909 5.680138 6.555629 8.257517 9.355005 44 H 7.085540 8.241592 3.658948 4.495534 6.698027 45 H 7.966160 6.713291 7.401874 9.220409 11.195448 46 H 5.504465 4.984638 4.192112 5.839712 9.393578 47 H 9.695160 8.521321 8.735844 10.632249 13.276067 48 H 7.813694 7.251136 6.270369 7.896646 11.817915 41 42 43 44 45 41 H 0.000000 42 H 6.003688 0.000000 43 H 10.426752 7.554461 0.000000 44 H 5.441005 4.163721 9.271375 0.000000 45 H 11.588568 9.308028 2.291559 10.231702 0.000000 46 H 8.329005 7.866848 4.771082 7.348467 4.296628 47 H 13.103845 11.201883 4.726093 11.404320 2.462558 48 H 10.348268 10.060847 6.330369 8.927364 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3648467904 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3105028933 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2989 209. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 3.34D-15 for 3348 2807. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000333 -0.000000857 -0.000000575 2 9 0.000000226 -0.000000269 0.000000325 3 9 -0.000000315 0.000000897 0.000000878 4 8 -0.000000180 0.000000377 0.000000228 5 7 0.000000159 -0.000000051 0.000001044 6 7 -0.000000125 -0.000000235 -0.000000559 7 7 0.000000220 0.000000284 0.000001020 8 7 0.000000379 -0.000000023 0.000001777 9 7 -0.000000240 -0.000000148 -0.000001074 10 6 -0.000000063 0.000000116 0.000000180 11 6 -0.000000051 -0.000000045 -0.000000313 12 6 0.000000255 -0.000000289 0.000000449 13 6 -0.000000105 0.000000346 0.000000346 14 6 -0.000000313 0.000000324 -0.000000597 15 6 0.000000149 -0.000000257 -0.000000515 16 6 0.000000078 0.000000142 0.000000401 17 6 -0.000000283 0.000000739 0.000000531 18 6 0.000000071 -0.000000544 -0.000000745 19 6 -0.000000042 0.000000302 0.000000623 20 6 -0.000000320 0.000000948 0.000000669 21 6 0.000000339 -0.000000131 0.000001218 22 6 0.000000288 -0.000000863 -0.000000631 23 6 -0.000000218 0.000000719 0.000000707 24 6 0.000000139 -0.000000427 -0.000000752 25 6 0.000000219 0.000000273 0.000001411 26 6 0.000000168 -0.000000726 -0.000000980 27 6 -0.000000161 -0.000000068 -0.000000674 28 6 0.000000071 -0.000000647 -0.000001061 29 6 -0.000000148 0.000000019 -0.000000755 30 6 -0.000000073 -0.000000269 -0.000000957 31 6 -0.000000109 -0.000000174 -0.000001041 32 1 0.000000041 -0.000000212 -0.000000313 33 1 0.000000287 -0.000000309 0.000000369 34 1 0.000000361 -0.000000457 0.000000403 35 1 -0.000000421 0.000000463 -0.000000567 36 1 -0.000000386 0.000000506 -0.000000455 37 1 -0.000000334 0.000000192 -0.000000933 38 1 -0.000000105 0.000000442 0.000000523 39 1 -0.000000407 0.000000902 0.000000473 40 1 0.000000077 0.000000136 0.000000644 41 1 -0.000000520 0.000001256 0.000000770 42 1 0.000000551 -0.000000367 0.000001135 43 1 0.000000453 -0.000001156 -0.000000839 44 1 0.000000123 0.000000555 0.000001712 45 1 0.000000298 -0.000001011 -0.000001130 46 1 -0.000000225 0.000000160 -0.000000494 47 1 0.000000193 -0.000000874 -0.000001245 48 1 -0.000000333 0.000000308 -0.000000629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001777 RMS 0.000000588 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 0.000000024 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 34 DE= -5.32D-11 DEPred=-4.45D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00121 0.00322 0.00371 0.00478 0.00542 Eigenvalues --- 0.00817 0.01008 0.01331 0.01386 0.01518 Eigenvalues --- 0.01814 0.01864 0.01890 0.02045 0.02060 Eigenvalues --- 0.02122 0.02130 0.02158 0.02163 0.02171 Eigenvalues --- 0.02178 0.02196 0.02202 0.02209 0.02223 Eigenvalues --- 0.02241 0.02244 0.02255 0.02264 0.02368 Eigenvalues --- 0.02465 0.02485 0.02514 0.02813 0.04001 Eigenvalues --- 0.04700 0.04939 0.05081 0.05493 0.05652 Eigenvalues --- 0.05681 0.05701 0.05900 0.06592 0.06713 Eigenvalues --- 0.07417 0.07963 0.08344 0.09219 0.12481 Eigenvalues --- 0.14724 0.15143 0.15861 0.15919 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16047 0.16094 0.16230 0.16626 0.17087 Eigenvalues --- 0.17289 0.19431 0.20288 0.21860 0.22250 Eigenvalues --- 0.22650 0.22823 0.23416 0.23891 0.24081 Eigenvalues --- 0.24528 0.24717 0.24836 0.24995 0.25016 Eigenvalues --- 0.25183 0.25662 0.25868 0.26410 0.27445 Eigenvalues --- 0.28256 0.29005 0.29600 0.31616 0.31814 Eigenvalues --- 0.32834 0.33427 0.34234 0.34449 0.34469 Eigenvalues --- 0.34476 0.34630 0.34758 0.34990 0.35337 Eigenvalues --- 0.35358 0.35400 0.35431 0.35478 0.35534 Eigenvalues --- 0.35587 0.35899 0.35936 0.36019 0.36209 Eigenvalues --- 0.37105 0.41146 0.41616 0.42341 0.42780 Eigenvalues --- 0.42890 0.44717 0.44980 0.45369 0.45912 Eigenvalues --- 0.46483 0.46769 0.47023 0.47464 0.47680 Eigenvalues --- 0.48539 0.49049 0.49679 0.50207 0.52304 Eigenvalues --- 0.52825 0.53861 0.55275 0.56261 0.60666 Eigenvalues --- 0.64695 0.65980 1.26428 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-8.80766011D-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: 0.79811 0.20189 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 -0.00000 0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 -0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 0.00000 -0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 -0.00000 0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 -0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 0.00000 -0.00000 0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 -0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 -0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 -0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 -0.00000 0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 -0.00000 0.00000 2.92833 R18 2.89452 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 -0.00000 0.00000 2.83886 R21 2.06981 0.00000 -0.00000 0.00000 0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 -0.00000 -0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 -0.00000 -0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 -0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 -0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 0.00000 -0.00000 0.00000 -0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59495 0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 -0.00000 0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 0.00000 -0.00000 0.00000 0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 -0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 0.00000 -0.00000 0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 0.00000 -0.00000 0.00000 0.00000 2.04292 R43 2.61881 -0.00000 -0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 -0.00000 -0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 0.00000 -0.00000 0.00000 0.00000 2.05021 R47 2.65100 0.00000 0.00000 -0.00000 0.00000 2.65100 R48 2.05093 0.00000 -0.00000 0.00000 0.00000 2.05093 R49 2.64942 0.00000 -0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 0.00000 -0.00000 0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 -0.00000 0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 -0.00000 0.00000 1.56047 A2 1.86151 0.00000 -0.00000 0.00000 -0.00000 1.86151 A3 2.09060 0.00000 0.00000 -0.00000 -0.00000 2.09060 A4 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 -0.00000 -0.00000 0.00000 -0.00000 2.26832 A6 1.95702 -0.00000 0.00000 -0.00000 0.00000 1.95702 A7 1.78985 -0.00000 -0.00000 0.00000 -0.00000 1.78985 A8 1.78952 0.00000 -0.00000 0.00000 0.00000 1.78952 A9 1.87889 0.00000 0.00000 -0.00000 0.00000 1.87889 A10 1.90030 0.00000 -0.00000 0.00000 -0.00000 1.90030 A11 1.93689 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 -0.00000 -0.00000 0.00000 -0.00000 1.92264 A13 1.90726 0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 -0.00000 0.00000 -0.00000 0.00000 1.91757 A15 1.93940 0.00000 0.00000 -0.00000 0.00000 1.93940 A16 1.94453 -0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 -0.00000 -0.00000 0.00000 -0.00000 1.85756 A18 1.92505 0.00000 -0.00000 0.00000 -0.00000 1.92505 A19 1.91038 -0.00000 -0.00000 0.00000 0.00000 1.91038 A20 1.88470 0.00000 -0.00000 0.00000 0.00000 1.88470 A21 1.91835 0.00000 -0.00000 0.00000 0.00000 1.91835 A22 1.90272 -0.00000 0.00000 -0.00000 0.00000 1.90272 A23 1.88349 -0.00000 0.00000 -0.00000 -0.00000 1.88349 A24 1.89623 0.00000 -0.00000 0.00000 -0.00000 1.89623 A25 1.95500 -0.00000 0.00000 -0.00000 0.00000 1.95500 A26 1.90749 0.00000 -0.00000 -0.00000 -0.00000 1.90749 A27 2.14424 -0.00000 -0.00000 0.00000 0.00000 2.14424 A28 2.10457 -0.00000 0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 0.00000 0.00000 -0.00000 0.00000 2.03435 A30 1.91942 0.00000 0.00000 -0.00000 0.00000 1.91942 A31 1.92874 -0.00000 -0.00000 0.00000 -0.00000 1.92874 A32 1.92369 0.00000 -0.00000 0.00000 -0.00000 1.92369 A33 1.89949 0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89485 0.00000 0.00000 -0.00000 0.00000 1.89485 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A38 2.17768 -0.00000 -0.00000 0.00000 0.00000 2.17768 A39 2.08186 0.00000 -0.00000 0.00000 -0.00000 2.08186 A40 2.04553 -0.00000 0.00000 -0.00000 0.00000 2.04553 A41 2.15577 0.00000 -0.00000 0.00000 0.00000 2.15577 A42 2.13192 0.00000 0.00000 0.00000 0.00000 2.13192 A43 2.05488 -0.00000 0.00000 0.00000 0.00000 2.05488 A44 2.09637 -0.00000 -0.00000 -0.00000 -0.00000 2.09637 A45 2.00160 0.00000 -0.00000 0.00000 -0.00000 2.00160 A46 2.07282 0.00000 -0.00000 0.00000 -0.00000 2.07282 A47 2.20865 -0.00000 0.00000 -0.00000 0.00000 2.20865 A48 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 A49 2.11211 0.00000 0.00000 -0.00000 0.00000 2.11211 A50 2.12194 0.00000 -0.00000 0.00000 -0.00000 2.12194 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12322 0.00000 -0.00000 0.00000 0.00000 2.12322 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 1.92807 0.00000 0.00000 -0.00000 -0.00000 1.92807 A55 2.14073 -0.00000 -0.00000 -0.00000 -0.00000 2.14073 A56 2.21437 -0.00000 0.00000 0.00000 0.00000 2.21437 A57 1.92199 -0.00000 0.00000 0.00000 0.00000 1.92199 A58 2.11025 0.00000 -0.00000 0.00000 -0.00000 2.11025 A59 2.25088 0.00000 0.00000 -0.00000 0.00000 2.25088 A60 2.06926 0.00000 -0.00000 0.00000 0.00000 2.06926 A61 2.08615 0.00000 0.00000 -0.00000 0.00000 2.08615 A62 2.12777 -0.00000 -0.00000 -0.00000 -0.00000 2.12777 A63 2.12607 0.00000 0.00000 0.00000 0.00000 2.12607 A64 2.08080 -0.00000 -0.00000 -0.00000 -0.00000 2.08080 A65 2.07631 0.00000 -0.00000 0.00000 -0.00000 2.07631 A66 2.00532 -0.00000 0.00000 -0.00000 -0.00000 2.00532 A67 2.12209 0.00000 -0.00000 0.00000 0.00000 2.12209 A68 2.15574 0.00000 0.00000 -0.00000 0.00000 2.15574 A69 2.10797 -0.00000 0.00000 -0.00000 0.00000 2.10797 A70 2.09860 0.00000 0.00000 0.00000 0.00000 2.09860 A71 2.07653 0.00000 -0.00000 -0.00000 -0.00000 2.07653 A72 2.10719 -0.00000 0.00000 -0.00000 0.00000 2.10719 A73 2.07171 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.140768D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664390 2.622768 2 9 0 -3.555854 -0.969134 1.768335 3 9 0 -6.961810 -0.892985 -1.449291 4 8 0 -0.770954 0.251598 -1.224662 5 7 0 -2.109165 1.983783 0.749148 6 7 0 1.548945 -1.080074 0.259549 7 7 0 -1.832922 2.689719 -0.368488 8 7 0 -3.694816 3.487534 0.625659 9 7 0 8.590534 0.979987 -1.725809 10 6 0 -1.492861 -0.226082 -0.115076 11 6 0 -0.877928 -1.596627 0.293741 12 6 0 -1.355131 0.789130 1.047531 13 6 0 -2.971501 -0.419448 -0.464914 14 6 0 -0.803466 -2.546278 -0.903098 15 6 0 0.481908 -1.425984 0.908978 16 6 0 -3.932428 -0.776908 0.480843 17 6 0 -3.422346 -0.231624 -1.772449 18 6 0 2.645811 -0.977206 1.082636 19 6 0 -5.275402 -0.941797 0.182404 20 6 0 -4.759809 -0.387369 -2.124197 21 6 0 -3.227287 2.461608 1.316817 22 6 0 2.399120 -1.256204 2.404361 23 6 0 -5.667103 -0.739844 -1.134734 24 6 0 3.931035 -0.573823 0.499592 25 6 0 -2.812049 3.580256 -0.395605 26 6 0 5.129827 -0.655455 1.223760 27 6 0 3.964129 -0.089747 -0.816949 28 6 0 6.329466 -0.255659 0.656734 29 6 0 5.158993 0.311270 -1.394569 30 6 0 6.349584 0.232041 -0.658458 31 6 0 7.584884 0.644214 -1.247515 32 1 0 -1.542631 -2.019850 1.054483 33 1 0 -0.300453 1.052195 1.158493 34 1 0 -1.726037 0.385125 1.988282 35 1 0 -0.126062 -2.143092 -1.657139 36 1 0 -1.792345 -2.676701 -1.350655 37 1 0 -0.432890 -3.524753 -0.586516 38 1 0 -0.969629 1.204766 -1.298561 39 1 0 -2.689631 0.037797 -2.525142 40 1 0 -5.988799 -1.215301 0.951087 41 1 0 -5.101274 -0.239679 -3.142959 42 1 0 -3.649760 2.040202 2.217967 43 1 0 3.081133 -1.233108 3.242842 44 1 0 -2.880764 4.322625 -1.178467 45 1 0 5.131361 -1.046992 2.236289 46 1 0 3.035151 -0.032133 -1.374387 47 1 0 7.254500 -0.322846 1.220372 48 1 0 5.179388 0.688061 -2.412249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443493 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558924 4.266601 6.299780 0.000000 5 N 4.998834 3.442582 6.054510 2.947406 0.000000 6 N 2.562469 5.324257 8.682631 3.059111 4.796738 7 N 5.879784 4.574026 6.348968 2.793787 1.350469 8 N 7.090675 4.602924 5.845307 4.737503 2.188791 9 N 9.348452 12.788388 15.667160 9.403146 11.027991 10 C 3.819707 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367645 2.394352 3.813486 12 C 3.595583 2.907617 6.363842 2.406878 1.443882 13 C 4.992524 2.372978 4.137125 2.422793 2.827205 14 C 3.952139 4.147238 6.399759 2.816482 4.995620 15 C 1.750776 4.153399 7.826523 2.989374 4.285523 16 C 5.224041 1.355136 3.593891 3.736507 3.319290 17 C 6.226582 3.619240 3.615195 2.750174 3.604292 18 C 2.538183 6.239463 9.936001 4.302076 5.611458 19 C 6.539888 2.339395 2.347080 4.867657 4.348020 20 C 7.383137 4.115795 2.357955 4.138648 4.572132 21 C 5.877048 3.475891 5.731607 4.168553 1.341924 22 C 1.713894 5.995720 10.129638 5.049023 5.793261 23 C 7.492605 3.596909 1.341143 4.996330 4.860666 24 C 3.977812 7.603913 11.070415 5.075734 6.564118 25 C 7.021217 5.092429 6.191983 3.991662 2.086440 26 C 4.708228 8.708388 12.385852 6.452653 7.719705 27 C 4.964740 8.000448 10.973659 4.764846 6.605838 28 C 6.082118 9.973177 13.472177 7.362943 8.731216 29 C 6.284175 9.359057 12.180603 5.932680 7.760086 30 C 6.762410 10.268878 13.382239 7.143041 8.752165 31 C 8.187733 11.653939 14.629081 8.365088 9.987778 32 H 2.799489 2.380474 6.075048 3.308996 4.055029 33 H 3.259625 3.880118 7.413362 2.557685 2.075297 34 H 3.275449 2.287056 6.392479 3.354552 2.058627 35 H 4.394585 4.987537 6.952225 2.517432 5.172428 36 H 4.823998 3.969111 5.469437 3.103876 5.121489 37 H 3.893220 4.672196 7.092064 3.844781 5.910826 38 H 5.153867 4.562922 6.350552 0.976455 2.469519 39 H 6.420448 4.494241 4.502813 2.327720 3.852892 40 H 6.956524 2.578316 2.610068 5.840512 5.032542 41 H 8.336566 5.200119 2.599406 4.761606 5.389341 42 H 5.765099 3.044190 5.746482 4.830975 2.129329 43 H 2.451459 6.803930 11.090199 6.082887 6.595915 44 H 7.966709 6.094432 6.628037 4.585488 3.127499 45 H 4.442547 8.700159 12.643260 6.964326 7.988893 46 H 4.885520 7.361795 10.034237 3.819602 5.919232 47 H 6.788877 10.843510 14.476036 8.409285 9.655092 48 H 7.107345 9.824868 12.281518 6.083374 8.049617 6 7 8 9 10 6 N 0.000000 7 N 5.103214 0.000000 8 N 6.963771 2.256432 0.000000 9 N 7.600624 10.649598 12.757234 0.000000 10 C 3.181545 2.946482 4.380438 10.282214 0.000000 11 C 2.481472 4.441095 5.821831 10.018448 1.556813 12 C 3.542386 2.417774 3.596316 10.326862 1.549607 13 C 4.625549 3.312488 4.120321 11.714475 1.531716 14 C 3.005884 5.362952 6.863227 10.067702 2.545497 15 C 1.296140 4.891765 6.455071 8.858929 2.527481 16 C 5.494208 4.140868 4.273511 12.836688 2.570995 17 C 5.437152 3.609933 4.433655 12.073917 2.543586 18 C 1.375198 5.967508 7.768287 6.859862 4.373477 19 C 6.826184 5.034090 4.723738 14.127941 3.861135 20 C 6.779562 4.595394 4.869373 13.426096 3.838689 21 C 6.039347 2.199213 1.322424 12.292830 3.504601 22 C 2.313879 6.416321 7.924827 7.771259 4.749340 23 C 7.357386 5.200959 4.985943 14.373148 4.327580 24 C 2.447093 6.680380 8.640840 5.392371 5.469679 25 C 6.416087 1.323813 1.353091 11.770716 4.038212 26 C 3.732657 7.887035 9.767109 4.832300 6.770292 27 C 2.823599 6.444560 8.575401 4.834664 5.503631 28 C 4.867320 8.737901 10.700406 3.509382 7.860367 29 C 4.207659 7.456322 9.620805 3.511749 6.795072 30 C 5.060684 8.548548 10.636595 2.592396 7.874585 31 C 6.455771 9.677389 11.782397 1.163117 9.189412 32 H 3.327603 4.928402 5.928496 10.927492 2.141949 33 H 2.962254 2.713230 4.211471 9.347410 2.162824 34 H 3.982566 3.298021 3.918900 10.980891 2.202739 35 H 2.758504 5.284890 7.046356 9.259448 2.814432 36 H 4.038092 5.455709 6.747074 11.014367 2.760775 37 H 3.258826 6.373954 7.828262 10.149525 3.496716 38 H 3.740510 1.953304 4.042313 9.572345 1.929180 39 H 5.193233 3.523889 4.778978 11.347633 2.703758 40 H 7.570607 5.853356 5.242606 14.984726 4.725327 41 H 7.517229 5.192416 5.483860 13.818882 4.710510 42 H 6.371660 3.226844 2.152265 12.903574 3.902736 43 H 3.357239 7.251084 8.663001 7.742014 5.762911 44 H 7.132978 2.102480 2.148238 11.960915 4.873173 45 H 4.091736 8.321605 10.052734 5.636731 7.076944 46 H 2.444736 5.667314 7.853706 5.657753 4.703868 47 H 5.835232 9.704703 11.608626 3.487455 8.849243 48 H 4.841996 7.573380 9.788638 3.491753 7.115586 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529643 3.903106 3.068515 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482294 17 C 3.550555 3.642473 1.395775 3.601656 4.884644 18 C 3.663710 4.373638 5.853221 4.278158 2.216762 19 C 4.447357 4.371851 2.449455 4.873489 5.823140 20 C 4.730511 4.799567 2.439733 4.669542 6.144467 21 C 4.799525 2.524810 3.397128 5.990147 5.388676 22 C 3.912754 4.485395 6.146256 4.781227 2.437355 23 C 5.070583 5.068841 2.795994 5.193440 6.515971 24 C 4.920836 5.486477 6.971306 5.317294 3.576347 25 C 5.569213 3.463472 4.003480 6.467331 6.133068 26 C 6.151736 6.646244 8.278819 6.580479 4.721860 27 C 5.191323 5.704668 6.952381 5.363947 4.109771 28 C 7.340060 7.765136 9.369787 7.652368 5.968855 29 C 6.552470 6.973235 8.216029 6.630086 5.495407 30 C 7.515826 7.910965 9.345829 7.677566 6.295675 31 C 8.889096 9.231040 10.638661 8.981218 7.706391 32 H 1.095297 2.815239 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177582 2.610693 34 H 2.741915 1.088946 2.866476 4.219519 3.052872 35 H 2.160986 4.174180 3.533960 1.090877 2.732916 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709341 3.775491 3.728409 39 H 3.728232 3.887080 2.129099 3.586933 4.898417 40 H 5.167061 5.049548 3.426738 5.665437 6.474272 41 H 5.611494 5.714214 3.426394 5.367358 6.999816 42 H 4.961071 2.863638 3.702400 6.235242 5.549646 43 H 4.950102 5.346894 7.144500 5.831239 3.498585 44 H 6.419992 4.446146 4.796316 7.181423 6.979362 45 H 6.339333 6.845368 8.564268 6.879374 4.850032 46 H 4.532381 5.080820 6.087448 4.612810 3.698057 47 H 8.283570 8.682862 10.364391 8.624592 6.868907 48 H 7.016641 7.394608 8.453146 6.966565 6.129116 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608744 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418196 4.103061 6.809813 4.130961 4.722910 22 C 6.634617 7.237746 1.373191 7.995888 8.515455 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866107 7.703992 1.467808 9.219246 9.080188 25 C 4.583480 4.098608 7.262499 5.181811 4.745929 26 C 9.093467 9.071746 2.508741 10.461129 10.444405 27 C 8.031940 7.449371 2.476685 9.332397 8.826357 28 C 10.276629 10.049843 3.777743 11.634808 11.433414 29 C 9.346402 8.606794 3.756700 10.627023 9.970110 30 C 10.394025 9.846145 4.267508 11.714318 11.222775 31 C 11.732659 11.054491 5.696758 13.036375 12.418703 32 H 2.754105 3.837007 4.316358 3.981997 4.808246 33 H 4.122629 4.470439 3.578365 5.447832 5.721386 34 H 2.913907 4.171443 4.667890 4.197608 5.168462 35 H 4.574478 3.812152 4.068038 5.598459 4.977181 36 H 3.397580 2.968706 5.339139 4.182326 3.826912 37 H 4.575660 4.603040 4.330642 5.541915 5.561463 38 H 3.983904 2.881598 4.847938 5.033953 4.193094 39 H 3.353242 1.084438 6.520217 3.869964 2.151084 40 H 2.154526 3.869361 8.638893 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321689 4.597427 7.073043 3.959615 5.097029 43 H 7.551609 8.273533 2.218441 8.904091 9.539432 44 H 5.464847 4.624642 7.983973 5.941414 5.158417 45 H 9.236169 9.481599 2.741122 10.608027 10.829783 46 H 7.248705 6.472830 2.661148 8.503904 7.838993 47 H 11.220536 11.088748 4.656949 12.588047 12.471324 48 H 9.671675 8.674387 4.626699 10.894554 10.001358 21 22 23 24 25 21 C 0.000000 22 C 6.830909 0.000000 23 C 4.712972 8.823591 0.000000 24 C 7.818137 2.537824 9.737702 0.000000 25 C 2.087147 7.641167 5.230765 7.970379 0.000000 26 C 8.919983 3.035042 11.051847 1.402920 9.145327 27 C 7.923309 3.766525 9.658377 1.403105 7.717710 28 C 9.957448 4.416210 12.139253 2.424540 9.969401 29 C 9.072224 4.950327 10.880106 2.424689 8.673045 30 C 10.029413 5.215544 12.065329 2.799978 9.757825 31 C 11.259741 6.621174 13.324545 4.229257 10.837081 32 H 4.794825 4.235886 4.841730 5.688578 5.922445 33 H 3.252363 3.764118 6.105016 4.580784 3.887727 34 H 2.648849 4.459148 5.152745 5.927752 4.131731 35 H 6.298038 4.864041 5.739787 4.855320 6.446915 36 H 5.964619 5.803992 4.337256 6.372016 6.411039 37 H 6.875162 4.702334 5.954262 5.378797 7.495198 38 H 3.676530 5.578214 5.086709 5.514820 3.138916 39 H 4.574340 7.202071 3.376877 7.304541 4.135085 40 H 4.612957 8.512982 2.163377 9.950802 5.907849 41 H 5.540612 9.384135 2.145529 9.744868 5.232629 42 H 1.080805 6.891297 4.799889 8.200877 3.147107 43 H 7.560202 1.081076 9.794800 2.946592 8.434238 44 H 3.132076 8.475681 5.778771 8.555215 1.081067 45 H 9.111679 2.745389 11.316579 2.163512 9.562220 46 H 7.258061 4.022663 8.734272 2.146586 6.942414 47 H 10.845752 5.084064 13.141089 3.409975 10.917005 48 H 9.366087 5.891501 11.014414 3.410213 8.734684 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812630 6.127966 8.077159 7.506246 8.384047 33 H 5.692827 4.836638 6.776288 6.072285 6.942403 34 H 6.976402 6.361825 8.189918 7.671556 8.499666 35 H 6.175517 4.653150 7.112683 5.833064 6.969405 36 H 7.656991 6.333574 8.709470 7.566438 8.673576 37 H 6.515658 5.584455 7.613285 6.829141 7.753749 38 H 6.857543 5.123445 7.696286 6.194155 7.411262 39 H 8.699356 6.870715 9.568415 7.934348 9.231990 40 H 11.136051 10.171214 12.359094 11.493728 12.526816 41 H 11.131781 9.360253 12.045736 10.422739 11.726782 42 H 9.237758 8.468690 10.358252 9.676453 10.560783 43 H 2.933858 4.309159 4.265563 5.311137 5.296184 44 H 9.732500 8.151827 10.447822 8.987511 10.109531 45 H 1.085595 3.406025 2.134632 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254324 3.315311 0.000000 34 H 9.860566 2.586411 1.779276 0.000000 35 H 8.209480 3.061822 4.262401 4.716025 0.000000 36 H 9.948444 2.505693 4.735634 4.530747 1.776280 37 H 9.061011 2.487798 4.900107 4.856846 1.774644 38 H 8.573011 4.032778 2.551115 3.470922 3.471072 39 H 10.371390 4.285234 4.506256 4.628190 3.475859 40 H 13.875753 4.519557 6.127139 4.669933 6.483466 41 H 12.857394 5.783724 6.574139 6.173511 5.530224 42 H 11.839577 4.719927 3.649178 2.548087 6.703197 43 H 6.631094 5.175623 4.582821 5.225082 5.926549 44 H 11.093479 6.855921 4.776515 5.183204 7.044361 45 H 4.584413 6.847284 5.922233 7.009735 6.633303 46 H 4.601479 5.550362 4.326373 5.843848 3.811740 47 H 2.671109 8.960851 7.679315 9.041070 8.128103 48 H 2.673002 8.033465 6.550683 8.193982 6.060810 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812842 0.000000 39 H 3.090800 4.641434 2.413447 0.000000 40 H 5.004391 6.210146 6.009136 4.953679 0.000000 41 H 4.483352 6.254672 4.749602 2.504938 4.301250 42 H 6.199535 7.012995 4.499670 5.237229 4.204093 43 H 6.850909 5.680139 6.555627 8.257515 9.355005 44 H 7.085540 8.241592 3.658949 4.495533 6.698023 45 H 7.966167 6.713302 7.401869 9.220408 11.195447 46 H 5.504454 4.984621 4.192128 5.839714 9.393583 47 H 9.695164 8.521327 8.735841 10.632247 13.276067 48 H 7.813684 7.251122 6.270382 7.896648 11.817920 41 42 43 44 45 41 H 0.000000 42 H 6.003689 0.000000 43 H 10.426751 7.554459 0.000000 44 H 5.441003 4.163721 9.271373 0.000000 45 H 11.588567 9.308018 2.291555 10.231691 0.000000 46 H 8.329006 7.866868 4.771085 7.348494 4.296628 47 H 13.103844 11.201878 4.726092 11.404315 2.462558 48 H 10.348268 10.060867 6.330372 8.927392 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864659 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3647787354 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3104348369 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2033. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2406 912. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2033. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 809 242. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000303 -0.000000780 -0.000000566 2 9 0.000000230 -0.000000272 0.000000327 3 9 -0.000000288 0.000000900 0.000000879 4 8 -0.000000157 0.000000399 0.000000186 5 7 0.000000366 -0.000000126 0.000000910 6 7 0.000000019 -0.000000181 -0.000000522 7 7 0.000000054 0.000000192 0.000001122 8 7 0.000000310 0.000000119 0.000001504 9 7 -0.000000171 -0.000000115 -0.000001105 10 6 -0.000000042 0.000000159 0.000000238 11 6 -0.000000022 -0.000000067 -0.000000314 12 6 0.000000224 -0.000000201 0.000000443 13 6 -0.000000080 0.000000320 0.000000412 14 6 -0.000000333 0.000000315 -0.000000574 15 6 0.000000007 -0.000000347 -0.000000476 16 6 0.000000012 0.000000126 0.000000426 17 6 -0.000000309 0.000000750 0.000000463 18 6 0.000000169 -0.000000498 -0.000000647 19 6 -0.000000059 0.000000314 0.000000554 20 6 -0.000000399 0.000000933 0.000000676 21 6 0.000000466 -0.000000179 0.000001232 22 6 0.000000313 -0.000000899 -0.000000803 23 6 -0.000000179 0.000000714 0.000000765 24 6 -0.000000002 -0.000000430 -0.000000819 25 6 0.000000247 0.000000344 0.000001543 26 6 0.000000171 -0.000000733 -0.000001011 27 6 -0.000000103 -0.000000051 -0.000000640 28 6 0.000000114 -0.000000642 -0.000001128 29 6 -0.000000185 0.000000017 -0.000000695 30 6 -0.000000068 -0.000000270 -0.000000950 31 6 -0.000000231 -0.000000222 -0.000000985 32 1 0.000000035 -0.000000213 -0.000000314 33 1 0.000000260 -0.000000324 0.000000364 34 1 0.000000360 -0.000000471 0.000000413 35 1 -0.000000398 0.000000478 -0.000000593 36 1 -0.000000402 0.000000502 -0.000000464 37 1 -0.000000330 0.000000187 -0.000000934 38 1 -0.000000098 0.000000429 0.000000528 39 1 -0.000000384 0.000000906 0.000000456 40 1 0.000000095 0.000000141 0.000000639 41 1 -0.000000510 0.000001256 0.000000772 42 1 0.000000488 -0.000000406 0.000001243 43 1 0.000000450 -0.000001163 -0.000000851 44 1 0.000000116 0.000000523 0.000001746 45 1 0.000000303 -0.000001039 -0.000001107 46 1 -0.000000201 0.000000177 -0.000000483 47 1 0.000000177 -0.000000891 -0.000001249 48 1 -0.000000338 0.000000320 -0.000000613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001746 RMS 0.000000589 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 0.000000021 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 35 DE= 0.00D+00 DEPred=-3.14D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 2.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00140 0.00309 0.00370 0.00463 0.00543 Eigenvalues --- 0.00816 0.01008 0.01320 0.01382 0.01518 Eigenvalues --- 0.01813 0.01864 0.01889 0.02045 0.02060 Eigenvalues --- 0.02122 0.02131 0.02158 0.02163 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02209 0.02223 Eigenvalues --- 0.02241 0.02244 0.02255 0.02264 0.02362 Eigenvalues --- 0.02463 0.02485 0.02512 0.02813 0.04001 Eigenvalues --- 0.04699 0.04941 0.05080 0.05480 0.05651 Eigenvalues --- 0.05677 0.05700 0.05895 0.06586 0.06742 Eigenvalues --- 0.07422 0.07966 0.08336 0.09217 0.12481 Eigenvalues --- 0.14710 0.15162 0.15855 0.15908 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16044 0.16091 0.16219 0.16631 0.17091 Eigenvalues --- 0.17285 0.19439 0.20278 0.21865 0.22252 Eigenvalues --- 0.22675 0.22822 0.23410 0.23889 0.24059 Eigenvalues --- 0.24528 0.24697 0.24835 0.24993 0.25011 Eigenvalues --- 0.25180 0.25664 0.25868 0.26419 0.27432 Eigenvalues --- 0.28258 0.29004 0.29601 0.31602 0.31817 Eigenvalues --- 0.32840 0.33415 0.34244 0.34448 0.34471 Eigenvalues --- 0.34472 0.34631 0.34753 0.34996 0.35337 Eigenvalues --- 0.35356 0.35396 0.35431 0.35478 0.35536 Eigenvalues --- 0.35594 0.35898 0.35933 0.36025 0.36204 Eigenvalues --- 0.37123 0.41116 0.41612 0.42335 0.42790 Eigenvalues --- 0.42884 0.44729 0.44931 0.45370 0.45925 Eigenvalues --- 0.46483 0.46750 0.47031 0.47463 0.47683 Eigenvalues --- 0.48540 0.49100 0.49672 0.50196 0.52328 Eigenvalues --- 0.52821 0.53856 0.55224 0.56267 0.60661 Eigenvalues --- 0.64696 0.65905 1.26412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-6.95341600D-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= 1.40302944D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 -0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 -0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 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0.00000 1.86151 A3 2.09060 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A4 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 -0.00000 0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 -0.00000 0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 -0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 0.00000 0.00000 0.00000 0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 -0.00000 0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 -0.00000 0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88471 A21 1.91835 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 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=-4.492503D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664389 2.622772 2 9 0 -3.555853 -0.969128 1.768339 3 9 0 -6.961812 -0.892988 -1.449284 4 8 0 -0.770954 0.251589 -1.224665 5 7 0 -2.109160 1.983785 0.749137 6 7 0 1.548943 -1.080076 0.259551 7 7 0 -1.832914 2.689716 -0.368501 8 7 0 -3.694809 3.487538 0.625638 9 7 0 8.590529 0.980004 -1.725803 10 6 0 -1.492861 -0.226085 -0.115077 11 6 0 -0.877929 -1.596629 0.293746 12 6 0 -1.355129 0.789132 1.047526 13 6 0 -2.971501 -0.419451 -0.464912 14 6 0 -0.803468 -2.546285 -0.903089 15 6 0 0.481907 -1.425985 0.908982 16 6 0 -3.932428 -0.776907 0.480847 17 6 0 -3.422348 -0.231632 -1.772448 18 6 0 2.645810 -0.977208 1.082637 19 6 0 -5.275403 -0.941795 0.182410 20 6 0 -4.759811 -0.387377 -2.124194 21 6 0 -3.227282 2.461614 1.316801 22 6 0 2.399120 -1.256204 2.404363 23 6 0 -5.667104 -0.739847 -1.134728 24 6 0 3.931034 -0.573823 0.499593 25 6 0 -2.812039 3.580255 -0.395624 26 6 0 5.129832 -0.655493 1.223747 27 6 0 3.964121 -0.089706 -0.816933 28 6 0 6.329470 -0.255693 0.656722 29 6 0 5.158983 0.311315 -1.394551 30 6 0 6.349580 0.232050 -0.658454 31 6 0 7.584880 0.644227 -1.247510 32 1 0 -1.542633 -2.019848 1.054490 33 1 0 -0.300451 1.052196 1.158486 34 1 0 -1.726036 0.385132 1.988278 35 1 0 -0.126065 -2.143102 -1.657133 36 1 0 -1.792348 -2.676709 -1.350644 37 1 0 -0.432892 -3.524759 -0.586505 38 1 0 -0.969625 1.204758 -1.298567 39 1 0 -2.689633 0.037785 -2.525143 40 1 0 -5.988799 -1.215296 0.951095 41 1 0 -5.101277 -0.239691 -3.142956 42 1 0 -3.649759 2.040213 2.217952 43 1 0 3.081135 -1.233103 3.242843 44 1 0 -2.880751 4.322622 -1.178489 45 1 0 5.131370 -1.047066 2.236262 46 1 0 3.035138 -0.032064 -1.374361 47 1 0 7.254508 -0.322910 1.220348 48 1 0 5.179373 0.688139 -2.412219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443494 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558926 4.266601 6.299780 0.000000 5 N 4.998838 3.442584 6.054511 2.947405 0.000000 6 N 2.562470 5.324256 8.682631 3.059110 4.796734 7 N 5.879786 4.574030 6.348973 2.793786 1.350469 8 N 7.090680 4.602928 5.845308 4.737501 2.188791 9 N 9.348451 12.788383 15.667159 9.403143 11.027976 10 C 3.819709 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367645 2.394353 3.813486 12 C 3.595587 2.907618 6.363842 2.406878 1.443882 13 C 4.992525 2.372978 4.137125 2.422793 2.827205 14 C 3.952138 4.147238 6.399759 2.816481 4.995620 15 C 1.750776 4.153399 7.826522 2.989375 4.285523 16 C 5.224042 1.355136 3.593891 3.736507 3.319292 17 C 6.226583 3.619240 3.615195 2.750174 3.604292 18 C 2.538183 6.239462 9.936001 4.302076 5.611456 19 C 6.539888 2.339395 2.347080 4.867657 4.348021 20 C 7.383138 4.115795 2.357955 4.138648 4.572132 21 C 5.877053 3.475894 5.731605 4.168550 1.341924 22 C 1.713894 5.995719 10.129638 5.049025 5.793263 23 C 7.492605 3.596909 1.341143 4.996330 4.860667 24 C 3.977811 7.603911 11.070414 5.075733 6.564112 25 C 7.021220 5.092434 6.191988 3.991660 2.086440 26 C 4.708228 8.708391 12.385853 6.452658 7.719718 27 C 4.964738 8.000439 10.973656 4.764836 6.605807 28 C 6.082118 9.973179 13.472178 7.362946 8.731225 29 C 6.284173 9.359049 12.180600 5.932671 7.760056 30 C 6.762408 10.268874 13.382238 7.143038 8.752153 31 C 8.187732 11.653935 14.629080 8.365085 9.987764 32 H 2.799489 2.380473 6.075047 3.308997 4.055030 33 H 3.259627 3.880118 7.413362 2.557686 2.075297 34 H 3.275453 2.287056 6.392478 3.354552 2.058628 35 H 4.394585 4.987537 6.952225 2.517430 5.172427 36 H 4.823997 3.969112 5.469438 3.103876 5.121490 37 H 3.893218 4.672197 7.092066 3.844780 5.910826 38 H 5.153867 4.562923 6.350555 0.976455 2.469517 39 H 6.420449 4.494241 4.502813 2.327720 3.852891 40 H 6.956524 2.578315 2.610069 5.840512 5.032544 41 H 8.336567 5.200119 2.599406 4.761606 5.389341 42 H 5.765106 3.044191 5.746476 4.830973 2.129330 43 H 2.451460 6.803930 11.090199 6.082888 6.595916 44 H 7.966711 6.094438 6.628045 4.585486 3.127499 45 H 4.442547 8.700166 12.643261 6.964334 7.988922 46 H 4.885518 7.361781 10.034232 3.819582 5.919180 47 H 6.788877 10.843515 14.476038 8.409292 9.655111 48 H 7.107343 9.824856 12.281514 6.083359 8.049571 6 7 8 9 10 6 N 0.000000 7 N 5.103209 0.000000 8 N 6.963767 2.256432 0.000000 9 N 7.600624 10.649579 12.757214 0.000000 10 C 3.181544 2.946482 4.380437 10.282210 0.000000 11 C 2.481472 4.441095 5.821831 10.018448 1.556813 12 C 3.542383 2.417774 3.596316 10.326853 1.549607 13 C 4.625548 3.312491 4.120320 11.714472 1.531716 14 C 3.005885 5.362952 6.863226 10.067709 2.545497 15 C 1.296140 4.891764 6.455071 8.858929 2.527481 16 C 5.494207 4.140872 4.273513 12.836685 2.570995 17 C 5.437151 3.609936 4.433652 12.073916 2.543586 18 C 1.375197 5.967504 7.768285 6.859861 4.373477 19 C 6.826183 5.034095 4.723740 14.127939 3.861135 20 C 6.779562 4.595398 4.869371 13.426095 3.838689 21 C 6.039344 2.199213 1.322424 12.292814 3.504600 22 C 2.313879 6.416321 7.924829 7.771257 4.749341 23 C 7.357385 5.200964 4.985943 14.373147 4.327580 24 C 2.447093 6.680372 8.640834 5.392371 5.469678 25 C 6.416082 1.323813 1.353091 11.770694 4.038213 26 C 3.732654 7.887047 9.767124 4.832300 6.770295 27 C 2.823603 6.444524 8.575365 4.834664 5.503622 28 C 4.867318 8.737907 10.700416 3.509382 7.860370 29 C 4.207661 7.456285 9.620768 3.511749 6.795063 30 C 5.060684 8.548533 10.636580 2.592396 7.874581 31 C 6.455771 9.677371 11.782380 1.163117 9.189408 32 H 3.327603 4.928404 5.928497 10.927493 2.141950 33 H 2.962250 2.713228 4.211471 9.347398 2.162824 34 H 3.982565 3.298021 3.918900 10.980883 2.202739 35 H 2.758506 5.284888 7.046352 9.259455 2.814431 36 H 4.038093 5.455710 6.747073 11.014373 2.760775 37 H 3.258828 6.373953 7.828262 10.149533 3.496716 38 H 3.740506 1.953302 4.042310 9.572335 1.929180 39 H 5.193233 3.523891 4.778974 11.347633 2.703758 40 H 7.570606 5.853361 5.242610 14.984723 4.725327 41 H 7.517229 5.192420 5.483857 13.818883 4.710510 42 H 6.371659 3.226844 2.152265 12.903561 3.902734 43 H 3.357239 7.251082 8.663003 7.742009 5.762911 44 H 7.132972 2.102480 2.148238 11.960891 4.873173 45 H 4.091730 8.321633 10.052769 5.636732 7.076951 46 H 2.444744 5.667254 7.853647 5.657752 4.703851 47 H 5.835229 9.704720 11.608649 3.487455 8.849249 48 H 4.842000 7.573326 9.788581 3.491752 7.115573 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529642 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482293 17 C 3.550555 3.642472 1.395775 3.601657 4.884644 18 C 3.663709 4.373637 5.853220 4.278158 2.216762 19 C 4.447357 4.371851 2.449456 4.873489 5.823140 20 C 4.730511 4.799567 2.439733 4.669543 6.144467 21 C 4.799525 2.524810 3.397126 5.990146 5.388676 22 C 3.912754 4.485397 6.146257 4.781226 2.437355 23 C 5.070583 5.068841 2.795994 5.193441 6.515971 24 C 4.920836 5.486473 6.971305 5.317296 3.576346 25 C 5.569213 3.463472 4.003483 6.467331 6.133067 26 C 6.151734 6.646255 8.278821 6.580469 4.721858 27 C 5.191326 5.704645 6.952374 5.363964 4.109773 28 C 7.340058 7.765143 9.369789 7.652361 5.968853 29 C 6.552473 6.973213 8.216022 6.630101 5.495409 30 C 7.515826 7.910957 9.345827 7.677571 6.295675 31 C 8.889097 9.231031 10.638658 8.981224 7.706391 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741915 1.088946 2.866476 4.219519 3.052873 35 H 2.160986 4.174179 3.533960 1.090877 2.732916 36 H 2.169506 4.237268 2.696320 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709343 3.775491 3.728408 39 H 3.728232 3.887079 2.129099 3.586934 4.898418 40 H 5.167060 5.049547 3.426738 5.665438 6.474272 41 H 5.611495 5.714214 3.426394 5.367359 6.999817 42 H 4.961071 2.863639 3.702397 6.235241 5.549647 43 H 4.950102 5.346895 7.144500 5.831238 3.498585 44 H 6.419992 4.446146 4.796319 7.181422 6.979360 45 H 6.339327 6.845391 8.564273 6.879353 4.850027 46 H 4.532387 5.080781 6.087436 4.612841 3.698061 47 H 8.283567 8.682877 10.364395 8.624579 6.868905 48 H 7.016646 7.394576 8.453137 6.966589 6.129118 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418197 4.103058 6.809812 4.130961 4.722906 22 C 6.634617 7.237747 1.373191 7.995889 8.515456 23 C 2.370772 2.388284 8.606834 1.388908 1.387969 24 C 7.866106 7.703991 1.467808 9.219245 9.080188 25 C 4.583484 4.098609 7.262495 5.181816 4.745932 26 C 9.093470 9.071748 2.508740 10.461131 10.444407 27 C 8.031933 7.449367 2.476685 9.332392 8.826354 28 C 10.276631 10.049845 3.777742 11.634809 11.433416 29 C 9.346395 8.606790 3.756700 10.627018 9.970107 30 C 10.394022 9.846144 4.267507 11.714316 11.222774 31 C 11.732656 11.054490 5.696758 13.036373 12.418703 32 H 2.754104 3.837007 4.316358 3.981996 4.808246 33 H 4.122629 4.470439 3.578363 5.447832 5.721386 34 H 2.913906 4.171442 4.667890 4.197606 5.168461 35 H 4.574478 3.812151 4.068039 5.598459 4.977180 36 H 3.397580 2.968707 5.339139 4.182327 3.826913 37 H 4.575661 4.603041 4.330642 5.541916 5.561464 38 H 3.983906 2.881601 4.847935 5.033955 4.193097 39 H 3.353242 1.084438 6.520218 3.869965 2.151084 40 H 2.154526 3.869361 8.638892 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321686 4.597421 7.073044 3.959611 5.097022 43 H 7.551609 8.273534 2.218441 8.904091 9.539433 44 H 5.464852 4.624645 7.983969 5.941422 5.158421 45 H 9.236174 9.481602 2.741120 10.608031 10.829785 46 H 7.248693 6.472822 2.661148 8.503895 7.838988 47 H 11.220540 11.088752 4.656948 12.588050 12.471327 48 H 9.671665 8.674381 4.626699 10.894546 10.001354 21 22 23 24 25 21 C 0.000000 22 C 6.830913 0.000000 23 C 4.712970 8.823592 0.000000 24 C 7.818132 2.537824 9.737701 0.000000 25 C 2.087147 7.641167 5.230770 7.970370 0.000000 26 C 8.919999 3.035044 11.051848 1.402920 9.145340 27 C 7.923278 3.766522 9.658373 1.403105 7.717672 28 C 9.957458 4.416211 12.139254 2.424540 9.969409 29 C 9.072192 4.950324 10.880102 2.424688 8.673005 30 C 10.029401 5.215542 12.065327 2.799977 9.757808 31 C 11.259726 6.621171 13.324544 4.229256 10.837061 32 H 4.794826 4.235886 4.841729 5.688578 5.922447 33 H 3.252364 3.764120 6.105016 4.580779 3.887727 34 H 2.648849 4.459151 5.152744 5.927750 4.131732 35 H 6.298035 4.864041 5.739786 4.855322 6.446912 36 H 5.964619 5.803992 4.337256 6.372017 6.411040 37 H 6.875162 4.702332 5.954263 5.378799 7.495198 38 H 3.676527 5.578214 5.086712 5.514815 3.138914 39 H 4.574336 7.202072 3.376877 7.304541 4.135084 40 H 4.612958 8.512981 2.163377 9.950800 5.907856 41 H 5.540608 9.384136 2.145529 9.744868 5.232631 42 H 1.080805 6.891302 4.799884 8.200875 3.147107 43 H 7.560206 1.081076 9.794801 2.946590 8.434237 44 H 3.132076 8.475680 5.778778 8.555205 1.081067 45 H 9.111713 2.745394 11.316581 2.163512 9.562252 46 H 7.258009 4.022659 8.734266 2.146587 6.942352 47 H 10.845774 5.084065 13.141092 3.409975 10.917025 48 H 9.366038 5.891497 11.014409 3.410213 8.734624 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812627 6.127969 8.077157 7.506249 8.384047 33 H 5.692840 4.836609 6.776296 6.072259 6.942393 34 H 6.976413 6.361805 8.189925 7.671537 8.499659 35 H 6.175508 4.653170 7.112677 5.833082 6.969411 36 H 7.656982 6.333590 8.709464 7.566454 8.673580 37 H 6.515642 5.584479 7.613275 6.829164 7.753755 38 H 6.857549 5.123423 7.696289 6.194134 7.411253 39 H 8.699359 6.870711 9.568418 7.934345 9.231990 40 H 11.136052 10.171208 12.359095 11.493722 12.526813 41 H 11.131782 9.360252 12.045737 10.422738 11.726782 42 H 9.237775 8.468662 10.358263 9.676425 10.560774 43 H 2.933861 4.309153 4.265563 5.311130 5.296180 44 H 9.732512 8.151787 10.447829 8.987468 10.109512 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254314 3.315311 0.000000 34 H 9.860558 2.586412 1.779276 0.000000 35 H 8.209486 3.061822 4.262400 4.716025 0.000000 36 H 9.948450 2.505692 4.735634 4.530747 1.776280 37 H 9.061018 2.487798 4.900107 4.856848 1.774644 38 H 8.573002 4.032778 2.551114 3.470922 3.471071 39 H 10.371390 4.285234 4.506256 4.628189 3.475859 40 H 13.875750 4.519556 6.127139 4.669932 6.483465 41 H 12.857395 5.783724 6.574140 6.173510 5.530225 42 H 11.839565 4.719928 3.649179 2.548088 6.703195 43 H 6.631090 5.175624 4.582822 5.225085 5.926549 44 H 11.093456 6.855923 4.776514 5.183204 7.044358 45 H 4.584413 6.847277 5.922261 7.009758 6.633283 46 H 4.601479 5.550368 4.326325 5.843815 3.811777 47 H 2.671109 8.960848 7.679332 9.041085 8.128091 48 H 2.673002 8.033470 6.550645 8.193954 6.060838 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968044 4.812841 0.000000 39 H 3.090801 4.641435 2.413450 0.000000 40 H 5.004392 6.210147 6.009138 4.953679 0.000000 41 H 4.483353 6.254673 4.749605 2.504938 4.301250 42 H 6.199533 7.012996 4.499667 5.237223 4.204090 43 H 6.850909 5.680138 6.555626 8.257516 9.355005 44 H 7.085541 8.241592 3.658947 4.495534 6.698031 45 H 7.966148 6.713270 7.401883 9.220410 11.195451 46 H 5.504483 4.984663 4.192088 5.839707 9.393573 47 H 9.695152 8.521307 8.735850 10.632251 13.276070 48 H 7.813709 7.251156 6.270351 7.896643 11.817911 41 42 43 44 45 41 H 0.000000 42 H 6.003682 0.000000 43 H 10.426752 7.554464 0.000000 44 H 5.441008 4.163721 9.271372 0.000000 45 H 11.588568 9.308053 2.291567 10.231722 0.000000 46 H 8.329003 7.866822 4.771077 7.348428 4.296628 47 H 13.103846 11.201901 4.726095 11.404335 2.462559 48 H 10.348267 10.060823 6.330364 8.927326 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3649722566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3106283454 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2637. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3246 560. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2637. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2003 1583. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000322 -0.000000881 -0.000000620 2 9 0.000000227 -0.000000269 0.000000288 3 9 -0.000000290 0.000000898 0.000000894 4 8 -0.000000149 0.000000361 0.000000244 5 7 0.000000156 -0.000000089 0.000001073 6 7 -0.000000095 -0.000000217 -0.000000569 7 7 0.000000339 0.000000304 0.000000944 8 7 0.000000531 -0.000000043 0.000001757 9 7 -0.000000207 -0.000000128 -0.000001089 10 6 -0.000000019 0.000000053 0.000000166 11 6 -0.000000110 0.000000050 -0.000000298 12 6 0.000000276 -0.000000285 0.000000464 13 6 -0.000000113 0.000000371 0.000000305 14 6 -0.000000294 0.000000285 -0.000000618 15 6 0.000000136 -0.000000260 -0.000000453 16 6 0.000000043 0.000000126 0.000000450 17 6 -0.000000266 0.000000731 0.000000563 18 6 0.000000003 -0.000000546 -0.000000788 19 6 0.000000036 0.000000303 0.000000678 20 6 -0.000000327 0.000000943 0.000000680 21 6 0.000000234 -0.000000051 0.000001188 22 6 0.000000307 -0.000000855 -0.000000621 23 6 -0.000000271 0.000000727 0.000000634 24 6 0.000000112 -0.000000443 -0.000000746 25 6 -0.000000020 0.000000278 0.000001530 26 6 0.000000275 -0.000000705 -0.000000979 27 6 -0.000000133 -0.000000040 -0.000000771 28 6 0.000000083 -0.000000611 -0.000001164 29 6 -0.000000038 0.000000014 -0.000000678 30 6 -0.000000006 -0.000000248 -0.000000988 31 6 -0.000000312 -0.000000256 -0.000000939 32 1 0.000000050 -0.000000207 -0.000000325 33 1 0.000000299 -0.000000320 0.000000372 34 1 0.000000350 -0.000000451 0.000000398 35 1 -0.000000420 0.000000465 -0.000000568 36 1 -0.000000389 0.000000508 -0.000000459 37 1 -0.000000342 0.000000194 -0.000000922 38 1 -0.000000148 0.000000450 0.000000505 39 1 -0.000000399 0.000000909 0.000000471 40 1 0.000000058 0.000000135 0.000000629 41 1 -0.000000522 0.000001256 0.000000770 42 1 0.000000566 -0.000000366 0.000001127 43 1 0.000000459 -0.000001172 -0.000000802 44 1 0.000000165 0.000000515 0.000001719 45 1 0.000000281 -0.000000991 -0.000001109 46 1 -0.000000237 0.000000141 -0.000000479 47 1 0.000000146 -0.000000865 -0.000001253 48 1 -0.000000349 0.000000282 -0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001757 RMS 0.000000590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000043 Search for a local minimum. Step number 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 36 DE= -3.64D-12 DEPred=-4.49D-12 R= 8.10D-01 Trust test= 8.10D-01 RLast= 7.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00111 0.00330 0.00371 0.00474 0.00543 Eigenvalues --- 0.00813 0.01007 0.01347 0.01386 0.01518 Eigenvalues --- 0.01814 0.01863 0.01892 0.02045 0.02060 Eigenvalues --- 0.02122 0.02131 0.02159 0.02163 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02209 0.02223 Eigenvalues --- 0.02242 0.02244 0.02255 0.02264 0.02384 Eigenvalues --- 0.02468 0.02486 0.02516 0.02813 0.04001 Eigenvalues --- 0.04709 0.04944 0.05087 0.05503 0.05652 Eigenvalues --- 0.05686 0.05700 0.05905 0.06598 0.06742 Eigenvalues --- 0.07428 0.07966 0.08346 0.09219 0.12491 Eigenvalues --- 0.14702 0.15194 0.15863 0.15918 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16011 Eigenvalues --- 0.16036 0.16090 0.16225 0.16632 0.17092 Eigenvalues --- 0.17314 0.19432 0.20289 0.21865 0.22265 Eigenvalues --- 0.22673 0.22846 0.23416 0.23902 0.24073 Eigenvalues --- 0.24543 0.24722 0.24839 0.24997 0.25019 Eigenvalues --- 0.25187 0.25674 0.25870 0.26428 0.27431 Eigenvalues --- 0.28264 0.29022 0.29599 0.31655 0.31843 Eigenvalues --- 0.32850 0.33452 0.34239 0.34448 0.34469 Eigenvalues --- 0.34472 0.34633 0.34761 0.35008 0.35337 Eigenvalues --- 0.35358 0.35396 0.35432 0.35478 0.35536 Eigenvalues --- 0.35600 0.35899 0.35933 0.36012 0.36209 Eigenvalues --- 0.37118 0.41050 0.41610 0.42340 0.42811 Eigenvalues --- 0.42899 0.44729 0.44987 0.45380 0.45949 Eigenvalues --- 0.46487 0.46736 0.47032 0.47462 0.47671 Eigenvalues --- 0.48581 0.49089 0.49678 0.50203 0.52345 Eigenvalues --- 0.52823 0.53877 0.55289 0.56265 0.60668 Eigenvalues --- 0.64682 0.66043 1.26412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-3.27920407D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.29663 0.70337 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 -0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 -0.00000 0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 -0.00000 0.00000 -0.00000 2.56084 R4 2.53439 0.00000 -0.00000 0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 -0.00000 0.00000 -0.00000 2.65942 R6 1.84523 0.00000 -0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 -0.00000 -0.00000 0.00000 -0.00000 2.44935 R11 2.59875 0.00000 0.00000 -0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 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-0.00234 D79 0.00318 -0.00000 0.00000 -0.00000 0.00000 0.00318 D80 -3.13574 -0.00000 0.00000 -0.00000 0.00000 -3.13574 D81 0.00111 -0.00000 -0.00000 -0.00000 -0.00000 0.00111 D82 -3.14126 -0.00000 -0.00000 0.00000 -0.00000 -3.14126 D83 3.13550 0.00000 0.00000 -0.00000 0.00000 3.13550 D84 -0.00688 0.00000 0.00000 -0.00000 -0.00000 -0.00688 D85 0.00364 0.00000 0.00000 -0.00000 0.00000 0.00364 D86 -3.12485 -0.00000 -0.00000 0.00000 -0.00000 -3.12485 D87 3.12882 0.00000 0.00000 -0.00000 0.00000 3.12882 D88 0.00033 -0.00000 -0.00000 0.00000 -0.00000 0.00033 D89 -2.95859 -0.00000 -0.00002 -0.00000 -0.00002 -2.95862 D90 0.18581 -0.00000 -0.00002 -0.00000 -0.00002 0.18579 D91 0.20002 -0.00000 -0.00003 -0.00000 -0.00003 0.19999 D92 -2.93877 -0.00000 -0.00003 -0.00000 -0.00003 -2.93879 D93 -3.14129 0.00000 0.00000 -0.00000 0.00000 -3.14129 D94 0.00085 0.00000 0.00000 -0.00000 0.00000 0.00085 D95 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13924 -0.00000 -0.00000 0.00000 -0.00000 3.13924 D98 -0.00291 0.00000 -0.00000 0.00000 -0.00000 -0.00291 D99 -0.00158 0.00000 -0.00000 -0.00000 -0.00000 -0.00158 D100 3.13945 0.00000 -0.00000 -0.00000 -0.00000 3.13945 D101 -3.12983 0.00000 -0.00000 0.00000 -0.00000 -3.12983 D102 0.02596 -0.00000 -0.00000 -0.00000 -0.00000 0.02595 D103 0.00896 0.00000 -0.00000 -0.00000 -0.00000 0.00896 D104 -3.11844 -0.00000 -0.00000 -0.00000 -0.00000 -3.11844 D105 3.13140 0.00000 0.00000 -0.00000 0.00000 3.13140 D106 -0.00692 -0.00000 0.00000 -0.00000 0.00000 -0.00692 D107 -0.00746 0.00000 0.00000 -0.00000 0.00000 -0.00746 D108 3.13740 -0.00000 0.00000 0.00000 0.00000 3.13740 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13922 -0.00000 -0.00000 -0.00000 -0.00000 -3.13922 D111 3.12324 0.00000 0.00000 0.00000 0.00000 3.12324 D112 -0.01164 0.00000 0.00000 0.00000 0.00000 -0.01164 D113 0.00137 -0.00000 -0.00000 0.00000 -0.00000 0.00137 D114 -3.13818 -0.00000 -0.00000 0.00000 -0.00000 -3.13818 D115 3.13963 0.00000 -0.00000 -0.00000 -0.00000 3.13963 D116 0.00008 0.00000 -0.00000 0.00000 -0.00000 0.00007 D117 -0.00189 0.00000 0.00000 -0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 -0.00000 0.00000 -3.14053 D119 3.13304 0.00000 0.00000 0.00000 0.00000 3.13304 D120 -0.00560 0.00000 0.00000 -0.00000 0.00000 -0.00560 D121 0.00336 0.00000 -0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 -0.00000 0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.284810D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664390 2.622769 2 9 0 -3.555854 -0.969133 1.768336 3 9 0 -6.961811 -0.892986 -1.449288 4 8 0 -0.770954 0.251595 -1.224663 5 7 0 -2.109163 1.983783 0.749144 6 7 0 1.548944 -1.080075 0.259550 7 7 0 -1.832919 2.689718 -0.368493 8 7 0 -3.694813 3.487535 0.625652 9 7 0 8.590532 0.979993 -1.725807 10 6 0 -1.492861 -0.226083 -0.115076 11 6 0 -0.877928 -1.596628 0.293742 12 6 0 -1.355130 0.789130 1.047529 13 6 0 -2.971501 -0.419449 -0.464914 14 6 0 -0.803467 -2.546280 -0.903096 15 6 0 0.481907 -1.425984 0.908979 16 6 0 -3.932428 -0.776908 0.480844 17 6 0 -3.422347 -0.231626 -1.772448 18 6 0 2.645810 -0.977207 1.082636 19 6 0 -5.275403 -0.941797 0.182406 20 6 0 -4.759810 -0.387371 -2.124196 21 6 0 -3.227285 2.461610 1.316812 22 6 0 2.399120 -1.256204 2.404361 23 6 0 -5.667103 -0.739845 -1.134732 24 6 0 3.931035 -0.573823 0.499593 25 6 0 -2.812045 3.580255 -0.395612 26 6 0 5.129829 -0.655467 1.223756 27 6 0 3.964127 -0.089735 -0.816944 28 6 0 6.329467 -0.255669 0.656731 29 6 0 5.158990 0.311284 -1.394563 30 6 0 6.349583 0.232044 -0.658457 31 6 0 7.584883 0.644219 -1.247513 32 1 0 -1.542632 -2.019850 1.054485 33 1 0 -0.300452 1.052195 1.158491 34 1 0 -1.726037 0.385127 1.988281 35 1 0 -0.126063 -2.143095 -1.657137 36 1 0 -1.792346 -2.676704 -1.350652 37 1 0 -0.432891 -3.524755 -0.586513 38 1 0 -0.969628 1.204763 -1.298563 39 1 0 -2.689632 0.037794 -2.525142 40 1 0 -5.988799 -1.215300 0.951090 41 1 0 -5.101276 -0.239682 -3.142958 42 1 0 -3.649759 2.040206 2.217962 43 1 0 3.081134 -1.233107 3.242842 44 1 0 -2.880759 4.322624 -1.178474 45 1 0 5.131364 -1.047014 2.236281 46 1 0 3.035147 -0.032113 -1.374379 47 1 0 7.254502 -0.322865 1.220365 48 1 0 5.179384 0.688085 -2.412240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443493 0.000000 3 F 8.753987 4.686091 0.000000 4 O 4.558924 4.266601 6.299780 0.000000 5 N 4.998835 3.442583 6.054510 2.947405 0.000000 6 N 2.562469 5.324257 8.682631 3.059111 4.796737 7 N 5.879784 4.574028 6.348970 2.793786 1.350469 8 N 7.090677 4.602926 5.845307 4.737502 2.188791 9 N 9.348452 12.788386 15.667159 9.403145 11.027985 10 C 3.819708 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367645 2.394352 3.813486 12 C 3.595584 2.907617 6.363842 2.406878 1.443882 13 C 4.992524 2.372978 4.137125 2.422793 2.827205 14 C 3.952139 4.147237 6.399759 2.816481 4.995620 15 C 1.750776 4.153399 7.826523 2.989375 4.285523 16 C 5.224041 1.355136 3.593891 3.736507 3.319291 17 C 6.226583 3.619240 3.615195 2.750174 3.604292 18 C 2.538183 6.239462 9.936001 4.302076 5.611457 19 C 6.539888 2.339395 2.347080 4.867657 4.348020 20 C 7.383137 4.115795 2.357955 4.138648 4.572131 21 C 5.877050 3.475893 5.731606 4.168552 1.341924 22 C 1.713894 5.995719 10.129638 5.049024 5.793261 23 C 7.492605 3.596909 1.341143 4.996330 4.860666 24 C 3.977812 7.603912 11.070415 5.075733 6.564116 25 C 7.021218 5.092431 6.191984 3.991662 2.086440 26 C 4.708228 8.708389 12.385852 6.452655 7.719709 27 C 4.964739 8.000445 10.973659 4.764843 6.605828 28 C 6.082118 9.973177 13.472177 7.362944 8.731218 29 C 6.284174 9.359054 12.180602 5.932677 7.760076 30 C 6.762409 10.268876 13.382238 7.143039 8.752160 31 C 8.187733 11.653937 14.629081 8.365087 9.987772 32 H 2.799489 2.380473 6.075048 3.308996 4.055030 33 H 3.259625 3.880118 7.413362 2.557685 2.075297 34 H 3.275450 2.287056 6.392479 3.354552 2.058627 35 H 4.394585 4.987537 6.952225 2.517431 5.172428 36 H 4.823998 3.969111 5.469438 3.103876 5.121490 37 H 3.893220 4.672196 7.092065 3.844780 5.910826 38 H 5.153867 4.562923 6.350554 0.976455 2.469518 39 H 6.420448 4.494241 4.502813 2.327721 3.852892 40 H 6.956524 2.578315 2.610068 5.840512 5.032543 41 H 8.336567 5.200119 2.599406 4.761606 5.389341 42 H 5.765101 3.044192 5.746479 4.830975 2.129330 43 H 2.451460 6.803929 11.090199 6.082887 6.595915 44 H 7.966709 6.094435 6.628040 4.585487 3.127499 45 H 4.442547 8.700160 12.643260 6.964329 7.988901 46 H 4.885519 7.361790 10.034236 3.819596 5.919216 47 H 6.788877 10.843511 14.476037 8.409287 9.655097 48 H 7.107344 9.824864 12.281517 6.083369 8.049602 6 7 8 9 10 6 N 0.000000 7 N 5.103212 0.000000 8 N 6.963769 2.256432 0.000000 9 N 7.600624 10.649591 12.757227 0.000000 10 C 3.181545 2.946482 4.380438 10.282212 0.000000 11 C 2.481472 4.441095 5.821831 10.018448 1.556813 12 C 3.542384 2.417774 3.596316 10.326859 1.549607 13 C 4.625548 3.312489 4.120320 11.714474 1.531716 14 C 3.005884 5.362952 6.863227 10.067704 2.545497 15 C 1.296140 4.891764 6.455071 8.858929 2.527481 16 C 5.494208 4.140870 4.273512 12.836687 2.570995 17 C 5.437152 3.609934 4.433654 12.073916 2.543586 18 C 1.375197 5.967506 7.768286 6.859861 4.373477 19 C 6.826183 5.034092 4.723739 14.127940 3.861135 20 C 6.779562 4.595396 4.869372 13.426095 3.838689 21 C 6.039346 2.199213 1.322424 12.292824 3.504601 22 C 2.313879 6.416321 7.924827 7.771258 4.749340 23 C 7.357385 5.200961 4.985943 14.373148 4.327580 24 C 2.447093 6.680377 8.640837 5.392371 5.469679 25 C 6.416085 1.323813 1.353091 11.770708 4.038212 26 C 3.732656 7.887038 9.767113 4.832299 6.770293 27 C 2.823600 6.444548 8.575389 4.834664 5.503628 28 C 4.867319 8.737902 10.700408 3.509382 7.860368 29 C 4.207659 7.456310 9.620793 3.511748 6.795069 30 C 5.060684 8.548542 10.636590 2.592396 7.874583 31 C 6.455771 9.677382 11.782391 1.163117 9.189411 32 H 3.327603 4.928403 5.928496 10.927492 2.141950 33 H 2.962252 2.713229 4.211471 9.347405 2.162824 34 H 3.982565 3.298021 3.918900 10.980888 2.202739 35 H 2.758505 5.284889 7.046354 9.259450 2.814432 36 H 4.038092 5.455709 6.747074 11.014369 2.760775 37 H 3.258827 6.373953 7.828262 10.149527 3.496716 38 H 3.740509 1.953303 4.042312 9.572341 1.929180 39 H 5.193233 3.523889 4.778976 11.347633 2.703758 40 H 7.570606 5.853358 5.242608 14.984725 4.725327 41 H 7.517230 5.192417 5.483859 13.818883 4.710510 42 H 6.371660 3.226844 2.152265 12.903569 3.902736 43 H 3.357239 7.251083 8.663002 7.742012 5.762911 44 H 7.132976 2.102480 2.148238 11.960906 4.873173 45 H 4.091734 8.321613 10.052744 5.636731 7.076946 46 H 2.444739 5.667295 7.853688 5.657752 4.703863 47 H 5.835231 9.704707 11.608632 3.487455 8.849245 48 H 4.841997 7.573363 9.788620 3.491752 7.115582 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482293 17 C 3.550555 3.642472 1.395775 3.601657 4.884644 18 C 3.663710 4.373637 5.853221 4.278158 2.216762 19 C 4.447357 4.371851 2.449456 4.873489 5.823140 20 C 4.730511 4.799567 2.439733 4.669543 6.144467 21 C 4.799525 2.524810 3.397127 5.990146 5.388676 22 C 3.912754 4.485396 6.146256 4.781227 2.437355 23 C 5.070583 5.068841 2.795994 5.193441 6.515971 24 C 4.920836 5.486475 6.971306 5.317295 3.576347 25 C 5.569213 3.463472 4.003481 6.467331 6.133067 26 C 6.151736 6.646247 8.278819 6.580476 4.721859 27 C 5.191324 5.704661 6.952378 5.363952 4.109772 28 C 7.340060 7.765137 9.369788 7.652366 5.968855 29 C 6.552471 6.973228 8.216027 6.630090 5.495408 30 C 7.515826 7.910962 9.345828 7.677568 6.295675 31 C 8.889096 9.231037 10.638660 8.981220 7.706391 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741915 1.088946 2.866476 4.219519 3.052873 35 H 2.160986 4.174180 3.533960 1.090877 2.732916 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709342 3.775491 3.728408 39 H 3.728232 3.887079 2.129099 3.586934 4.898418 40 H 5.167061 5.049547 3.426738 5.665438 6.474272 41 H 5.611495 5.714214 3.426394 5.367359 6.999817 42 H 4.961071 2.863639 3.702399 6.235242 5.549647 43 H 4.950102 5.346894 7.144500 5.831239 3.498585 44 H 6.419992 4.446146 4.796317 7.181422 6.979361 45 H 6.339331 6.845375 8.564269 6.879368 4.850030 46 H 4.532383 5.080808 6.087444 4.612819 3.698058 47 H 8.283569 8.682866 10.364392 8.624588 6.868906 48 H 7.016643 7.394598 8.453143 6.966572 6.129116 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418197 4.103060 6.809813 4.130961 4.722908 22 C 6.634617 7.237747 1.373191 7.995888 8.515455 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866107 7.703992 1.467808 9.219246 9.080188 25 C 4.583482 4.098608 7.262497 5.181813 4.745930 26 C 9.093468 9.071747 2.508740 10.461129 10.444406 27 C 8.031938 7.449370 2.476685 9.332396 8.826357 28 C 10.276629 10.049844 3.777743 11.634808 11.433415 29 C 9.346400 8.606793 3.756700 10.627021 9.970109 30 C 10.394024 9.846145 4.267507 11.714317 11.222775 31 C 11.732658 11.054491 5.696758 13.036374 12.418703 32 H 2.754104 3.837007 4.316358 3.981996 4.808246 33 H 4.122629 4.470439 3.578364 5.447832 5.721386 34 H 2.913906 4.171443 4.667890 4.197607 5.168462 35 H 4.574478 3.812152 4.068038 5.598459 4.977181 36 H 3.397580 2.968707 5.339139 4.182327 3.826913 37 H 4.575661 4.603041 4.330642 5.541916 5.561464 38 H 3.983905 2.881599 4.847937 5.033954 4.193095 39 H 3.353242 1.084438 6.520218 3.869964 2.151084 40 H 2.154526 3.869361 8.638893 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321688 4.597425 7.073043 3.959614 5.097026 43 H 7.551609 8.273534 2.218441 8.904090 9.539432 44 H 5.464849 4.624642 7.983971 5.941417 5.158418 45 H 9.236170 9.481600 2.741121 10.608028 10.829784 46 H 7.248701 6.472827 2.661148 8.503902 7.838992 47 H 11.220537 11.088749 4.656949 12.588048 12.471325 48 H 9.671672 8.674386 4.626699 10.894552 10.001357 21 22 23 24 25 21 C 0.000000 22 C 6.830911 0.000000 23 C 4.712971 8.823591 0.000000 24 C 7.818135 2.537824 9.737702 0.000000 25 C 2.087147 7.641167 5.230767 7.970375 0.000000 26 C 8.919987 3.035043 11.051847 1.402920 9.145330 27 C 7.923299 3.766524 9.658376 1.403105 7.717697 28 C 9.957451 4.416210 12.139253 2.424540 9.969403 29 C 9.072214 4.950326 10.880105 2.424688 8.673032 30 C 10.029409 5.215543 12.065328 2.799977 9.757819 31 C 11.259735 6.621173 13.324544 4.229256 10.837073 32 H 4.794826 4.235886 4.841730 5.688578 5.922446 33 H 3.252363 3.764119 6.105016 4.580782 3.887727 34 H 2.648849 4.459149 5.152744 5.927751 4.131731 35 H 6.298037 4.864041 5.739787 4.855321 6.446913 36 H 5.964619 5.803992 4.337256 6.372016 6.411039 37 H 6.875162 4.702333 5.954263 5.378798 7.495198 38 H 3.676529 5.578214 5.086710 5.514818 3.138915 39 H 4.574338 7.202071 3.376877 7.304541 4.135084 40 H 4.612958 8.512981 2.163377 9.950801 5.907852 41 H 5.540610 9.384135 2.145529 9.744868 5.232629 42 H 1.080805 6.891299 4.799887 8.200876 3.147107 43 H 7.560203 1.081076 9.794800 2.946592 8.434237 44 H 3.132076 8.475680 5.778773 8.555211 1.081067 45 H 9.111689 2.745391 11.316580 2.163512 9.562229 46 H 7.258045 4.022662 8.734270 2.146586 6.942395 47 H 10.845758 5.084064 13.141090 3.409975 10.917010 48 H 9.366071 5.891500 11.014413 3.410213 8.734665 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812630 6.127967 8.077158 7.506247 8.384047 33 H 5.692830 4.836629 6.776290 6.072276 6.942399 34 H 6.976405 6.361819 8.189920 7.671550 8.499663 35 H 6.175515 4.653156 7.112681 5.833070 6.969407 36 H 7.656988 6.333579 8.709468 7.566443 8.673577 37 H 6.515653 5.584462 7.613282 6.829148 7.753751 38 H 6.857544 5.123438 7.696286 6.194148 7.411259 39 H 8.699357 6.870714 9.568416 7.934347 9.231991 40 H 11.136051 10.171212 12.359094 11.493726 12.526815 41 H 11.131782 9.360253 12.045737 10.422739 11.726782 42 H 9.237763 8.468681 10.358255 9.676444 10.560780 43 H 2.933859 4.309157 4.265563 5.311135 5.296183 44 H 9.732503 8.151814 10.447823 8.987497 10.109524 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254320 3.315311 0.000000 34 H 9.860563 2.586411 1.779276 0.000000 35 H 8.209482 3.061822 4.262400 4.716025 0.000000 36 H 9.948446 2.505693 4.735634 4.530747 1.776280 37 H 9.061013 2.487798 4.900107 4.856847 1.774644 38 H 8.573008 4.032778 2.551115 3.470922 3.471071 39 H 10.371390 4.285234 4.506256 4.628190 3.475859 40 H 13.875752 4.519556 6.127139 4.669932 6.483466 41 H 12.857395 5.783724 6.574139 6.173510 5.530225 42 H 11.839572 4.719928 3.649178 2.548087 6.703197 43 H 6.631093 5.175624 4.582821 5.225083 5.926549 44 H 11.093470 6.855922 4.776515 5.183204 7.044359 45 H 4.584413 6.847282 5.922241 7.009741 6.633297 46 H 4.601479 5.550364 4.326358 5.843838 3.811751 47 H 2.671109 8.960850 7.679320 9.041074 8.128099 48 H 2.673002 8.033466 6.550671 8.193973 6.060818 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812841 0.000000 39 H 3.090800 4.641435 2.413448 0.000000 40 H 5.004392 6.210146 6.009137 4.953679 0.000000 41 H 4.483353 6.254672 4.749603 2.504938 4.301250 42 H 6.199534 7.012996 4.499669 5.237226 4.204092 43 H 6.850909 5.680139 6.555626 8.257516 9.355005 44 H 7.085540 8.241591 3.658948 4.495533 6.698026 45 H 7.966161 6.713292 7.401873 9.220409 11.195448 46 H 5.504463 4.984633 4.192115 5.839712 9.393580 47 H 9.695160 8.521321 8.735843 10.632248 13.276067 48 H 7.813692 7.251132 6.270372 7.896647 11.817917 41 42 43 44 45 41 H 0.000000 42 H 6.003686 0.000000 43 H 10.426752 7.554460 0.000000 44 H 5.441004 4.163721 9.271372 0.000000 45 H 11.588568 9.308028 2.291558 10.231700 0.000000 46 H 8.329005 7.866854 4.771083 7.348473 4.296628 47 H 13.103845 11.201884 4.726093 11.404320 2.462558 48 H 10.348268 10.060853 6.330370 8.927371 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864659 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3648685132 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3105246107 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2989 209. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 935. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1332 231. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000337 -0.000000834 -0.000000599 2 9 0.000000230 -0.000000269 0.000000312 3 9 -0.000000275 0.000000901 0.000000886 4 8 -0.000000185 0.000000404 0.000000207 5 7 0.000000330 -0.000000043 0.000000823 6 7 0.000000030 -0.000000197 -0.000000567 7 7 0.000000085 0.000000219 0.000001176 8 7 0.000000304 0.000000163 0.000001596 9 7 -0.000000161 -0.000000113 -0.000001109 10 6 -0.000000015 0.000000145 0.000000212 11 6 -0.000000048 -0.000000035 -0.000000311 12 6 0.000000215 -0.000000177 0.000000468 13 6 -0.000000072 0.000000323 0.000000385 14 6 -0.000000317 0.000000301 -0.000000588 15 6 -0.000000007 -0.000000313 -0.000000429 16 6 0.000000010 0.000000121 0.000000438 17 6 -0.000000297 0.000000746 0.000000483 18 6 0.000000168 -0.000000520 -0.000000642 19 6 -0.000000028 0.000000314 0.000000578 20 6 -0.000000380 0.000000934 0.000000679 21 6 0.000000444 -0.000000252 0.000001283 22 6 0.000000303 -0.000000853 -0.000000775 23 6 -0.000000221 0.000000716 0.000000734 24 6 0.000000015 -0.000000437 -0.000000809 25 6 0.000000278 0.000000236 0.000001467 26 6 0.000000131 -0.000000742 -0.000001002 27 6 -0.000000113 -0.000000061 -0.000000626 28 6 0.000000114 -0.000000654 -0.000001086 29 6 -0.000000210 0.000000023 -0.000000718 30 6 -0.000000054 -0.000000260 -0.000000972 31 6 -0.000000206 -0.000000215 -0.000000994 32 1 0.000000040 -0.000000211 -0.000000318 33 1 0.000000259 -0.000000334 0.000000368 34 1 0.000000362 -0.000000467 0.000000407 35 1 -0.000000406 0.000000476 -0.000000585 36 1 -0.000000402 0.000000505 -0.000000466 37 1 -0.000000333 0.000000185 -0.000000929 38 1 -0.000000108 0.000000421 0.000000520 39 1 -0.000000389 0.000000906 0.000000460 40 1 0.000000084 0.000000140 0.000000633 41 1 -0.000000510 0.000001256 0.000000773 42 1 0.000000492 -0.000000399 0.000001226 43 1 0.000000435 -0.000001166 -0.000000852 44 1 0.000000117 0.000000542 0.000001727 45 1 0.000000304 -0.000001031 -0.000001120 46 1 -0.000000207 0.000000176 -0.000000480 47 1 0.000000188 -0.000000892 -0.000001249 48 1 -0.000000333 0.000000321 -0.000000617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001727 RMS 0.000000589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000017 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 37 DE= -3.82D-11 DEPred=-1.28D-11 R= 2.97D+00 Trust test= 2.97D+00 RLast= 5.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00142 0.00309 0.00370 0.00460 0.00543 Eigenvalues --- 0.00817 0.01008 0.01311 0.01384 0.01518 Eigenvalues --- 0.01813 0.01863 0.01890 0.02046 0.02060 Eigenvalues --- 0.02122 0.02131 0.02158 0.02163 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02209 0.02223 Eigenvalues --- 0.02241 0.02244 0.02255 0.02264 0.02368 Eigenvalues --- 0.02463 0.02485 0.02512 0.02814 0.03999 Eigenvalues --- 0.04705 0.04944 0.05075 0.05481 0.05650 Eigenvalues --- 0.05680 0.05700 0.05893 0.06588 0.06744 Eigenvalues --- 0.07422 0.07973 0.08336 0.09216 0.12481 Eigenvalues --- 0.14690 0.15137 0.15848 0.15906 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16029 0.16089 0.16212 0.16633 0.17082 Eigenvalues --- 0.17293 0.19440 0.20269 0.21854 0.22248 Eigenvalues --- 0.22673 0.22820 0.23405 0.23871 0.24049 Eigenvalues --- 0.24537 0.24683 0.24837 0.24994 0.25011 Eigenvalues --- 0.25178 0.25672 0.25868 0.26437 0.27422 Eigenvalues --- 0.28263 0.29006 0.29601 0.31630 0.31832 Eigenvalues --- 0.32841 0.33433 0.34243 0.34447 0.34464 Eigenvalues --- 0.34473 0.34634 0.34752 0.35013 0.35337 Eigenvalues --- 0.35356 0.35390 0.35428 0.35475 0.35537 Eigenvalues --- 0.35605 0.35898 0.35933 0.36032 0.36207 Eigenvalues --- 0.37141 0.41005 0.41606 0.42331 0.42781 Eigenvalues --- 0.42883 0.44730 0.44945 0.45367 0.45935 Eigenvalues --- 0.46487 0.46727 0.47039 0.47463 0.47682 Eigenvalues --- 0.48567 0.49115 0.49660 0.50187 0.52368 Eigenvalues --- 0.52824 0.53871 0.55207 0.56269 0.60665 Eigenvalues --- 0.64676 0.65908 1.26335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-4.66881530D-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= 1.41683118D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 -0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 -0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 -0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 -0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 -0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 -0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A4 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 -0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 -0.00000 0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 -0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 -0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 -0.00000 0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 -0.00000 0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 -0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88471 A21 1.91835 -0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 0.00000 0.00000 -0.00000 -0.00000 1.90272 A23 1.88349 0.00000 0.00000 0.00000 0.00000 1.88349 A24 1.89623 0.00000 0.00000 0.00000 0.00000 1.89623 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90749 -0.00000 0.00000 -0.00000 -0.00000 1.90749 A27 2.14424 0.00000 0.00000 0.00000 0.00000 2.14424 A28 2.10457 0.00000 0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 -0.00000 0.00000 -0.00000 -0.00000 2.03435 A30 1.91942 0.00000 0.00000 -0.00000 -0.00000 1.91942 A31 1.92874 -0.00000 0.00000 0.00000 0.00000 1.92874 A32 1.92369 -0.00000 0.00000 0.00000 0.00000 1.92369 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89705 0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89485 0.00000 0.00000 -0.00000 -0.00000 1.89485 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12173 0.00000 0.00000 -0.00000 -0.00000 2.12173 A38 2.17768 0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04553 0.00000 0.00000 -0.00000 -0.00000 2.04553 A41 2.15577 -0.00000 0.00000 0.00000 0.00000 2.15578 A42 2.13192 -0.00000 0.00000 -0.00000 -0.00000 2.13191 A43 2.05488 0.00000 0.00000 -0.00000 -0.00000 2.05488 A44 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637 A45 2.00160 -0.00000 0.00000 0.00000 0.00000 2.00160 A46 2.07282 -0.00000 0.00000 0.00000 0.00000 2.07282 A47 2.20865 0.00000 0.00000 -0.00000 -0.00000 2.20865 A48 2.04913 0.00000 0.00000 -0.00000 -0.00000 2.04913 A49 2.11211 -0.00000 0.00000 -0.00000 -0.00000 2.11211 A50 2.12194 0.00000 0.00000 0.00000 0.00000 2.12194 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12322 -0.00000 0.00000 -0.00000 -0.00000 2.12322 A53 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 1.92807 -0.00000 0.00000 -0.00000 -0.00000 1.92807 A55 2.14073 0.00000 0.00000 0.00000 0.00000 2.14073 A56 2.21437 0.00000 0.00000 -0.00000 -0.00000 2.21437 A57 1.92199 0.00000 0.00000 -0.00000 -0.00000 1.92199 A58 2.11025 -0.00000 0.00000 0.00000 0.00000 2.11025 A59 2.25088 -0.00000 0.00000 -0.00000 -0.00000 2.25088 A60 2.06926 -0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08615 -0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A63 2.12607 -0.00000 0.00000 -0.00000 -0.00000 2.12607 A64 2.08080 0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.07631 0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 0.00000 0.00000 -0.00000 -0.00000 2.00532 A67 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A68 2.15574 -0.00000 0.00000 -0.00000 -0.00000 2.15574 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 0.00000 0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 -0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07171 -0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 -0.00000 0.00000 -0.00000 -0.00000 2.10427 A75 2.09013 -0.00000 0.00000 -0.00000 -0.00000 2.09013 A76 2.10304 -0.00000 0.00000 0.00000 0.00000 2.10304 A77 2.08999 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D120 -0.00560 -0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.454611D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664389 2.622773 2 9 0 -3.555853 -0.969126 1.768340 3 9 0 -6.961812 -0.892989 -1.449283 4 8 0 -0.770954 0.251588 -1.224665 5 7 0 -2.109160 1.983785 0.749135 6 7 0 1.548943 -1.080076 0.259552 7 7 0 -1.832913 2.689716 -0.368503 8 7 0 -3.694808 3.487538 0.625635 9 7 0 8.590528 0.980006 -1.725802 10 6 0 -1.492861 -0.226085 -0.115076 11 6 0 -0.877929 -1.596629 0.293747 12 6 0 -1.355128 0.789133 1.047525 13 6 0 -2.971501 -0.419452 -0.464912 14 6 0 -0.803469 -2.546286 -0.903088 15 6 0 0.481907 -1.425984 0.908983 16 6 0 -3.932428 -0.776906 0.480848 17 6 0 -3.422348 -0.231633 -1.772447 18 6 0 2.645810 -0.977208 1.082637 19 6 0 -5.275403 -0.941795 0.182411 20 6 0 -4.759811 -0.387378 -2.124194 21 6 0 -3.227282 2.461615 1.316799 22 6 0 2.399121 -1.256203 2.404363 23 6 0 -5.667104 -0.739848 -1.134728 24 6 0 3.931034 -0.573823 0.499593 25 6 0 -2.812039 3.580254 -0.395627 26 6 0 5.129833 -0.655500 1.223744 27 6 0 3.964119 -0.089699 -0.816930 28 6 0 6.329471 -0.255699 0.656720 29 6 0 5.158982 0.311323 -1.394548 30 6 0 6.349580 0.232051 -0.658454 31 6 0 7.584879 0.644229 -1.247509 32 1 0 -1.542633 -2.019848 1.054491 33 1 0 -0.300451 1.052196 1.158486 34 1 0 -1.726036 0.385133 1.988278 35 1 0 -0.126065 -2.143103 -1.657131 36 1 0 -1.792348 -2.676710 -1.350643 37 1 0 -0.432893 -3.524759 -0.586502 38 1 0 -0.969625 1.204757 -1.298568 39 1 0 -2.689633 0.037783 -2.525143 40 1 0 -5.988799 -1.215295 0.951096 41 1 0 -5.101277 -0.239693 -3.142956 42 1 0 -3.649759 2.040214 2.217950 43 1 0 3.081136 -1.233102 3.242843 44 1 0 -2.880750 4.322621 -1.178492 45 1 0 5.131372 -1.047079 2.236257 46 1 0 3.035136 -0.032052 -1.374356 47 1 0 7.254510 -0.322922 1.220344 48 1 0 5.179371 0.688152 -2.412214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443495 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558926 4.266601 6.299780 0.000000 5 N 4.998840 3.442584 6.054511 2.947405 0.000000 6 N 2.562470 5.324256 8.682631 3.059110 4.796734 7 N 5.879788 4.574030 6.348974 2.793786 1.350469 8 N 7.090682 4.602928 5.845307 4.737500 2.188791 9 N 9.348450 12.788383 15.667159 9.403142 11.027974 10 C 3.819710 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367645 2.394353 3.813486 12 C 3.595588 2.907618 6.363842 2.406878 1.443882 13 C 4.992525 2.372978 4.137125 2.422793 2.827205 14 C 3.952137 4.147238 6.399759 2.816481 4.995620 15 C 1.750776 4.153399 7.826522 2.989375 4.285523 16 C 5.224043 1.355136 3.593891 3.736507 3.319292 17 C 6.226584 3.619240 3.615195 2.750173 3.604292 18 C 2.538183 6.239462 9.936001 4.302077 5.611457 19 C 6.539889 2.339395 2.347080 4.867657 4.348021 20 C 7.383138 4.115795 2.357955 4.138648 4.572132 21 C 5.877055 3.475894 5.731605 4.168550 1.341924 22 C 1.713894 5.995720 10.129639 5.049025 5.793264 23 C 7.492606 3.596909 1.341143 4.996330 4.860667 24 C 3.977811 7.603911 11.070414 5.075733 6.564112 25 C 7.021221 5.092434 6.191988 3.991660 2.086440 26 C 4.708228 8.708392 12.385853 6.452659 7.719722 27 C 4.964738 8.000438 10.973656 4.764835 6.605802 28 C 6.082118 9.973180 13.472178 7.362947 8.731227 29 C 6.284173 9.359047 12.180600 5.932670 7.760051 30 C 6.762408 10.268874 13.382238 7.143038 8.752152 31 C 8.187731 11.653934 14.629080 8.365085 9.987763 32 H 2.799489 2.380474 6.075047 3.308997 4.055031 33 H 3.259629 3.880118 7.413362 2.557686 2.075297 34 H 3.275455 2.287056 6.392478 3.354552 2.058628 35 H 4.394585 4.987537 6.952224 2.517430 5.172427 36 H 4.823996 3.969112 5.469438 3.103875 5.121490 37 H 3.893217 4.672197 7.092065 3.844780 5.910826 38 H 5.153868 4.562923 6.350555 0.976455 2.469517 39 H 6.420449 4.494241 4.502813 2.327720 3.852891 40 H 6.956525 2.578315 2.610069 5.840512 5.032544 41 H 8.336568 5.200119 2.599406 4.761606 5.389341 42 H 5.765108 3.044191 5.746475 4.830973 2.129330 43 H 2.451460 6.803930 11.090199 6.082888 6.595916 44 H 7.966713 6.094438 6.628045 4.585486 3.127499 45 H 4.442548 8.700167 12.643261 6.964336 7.988928 46 H 4.885517 7.361779 10.034231 3.819579 5.919172 47 H 6.788877 10.843516 14.476039 8.409293 9.655115 48 H 7.107343 9.824854 12.281513 6.083357 8.049564 6 7 8 9 10 6 N 0.000000 7 N 5.103209 0.000000 8 N 6.963767 2.256432 0.000000 9 N 7.600624 10.649577 12.757212 0.000000 10 C 3.181544 2.946482 4.380437 10.282209 0.000000 11 C 2.481472 4.441095 5.821831 10.018448 1.556813 12 C 3.542383 2.417774 3.596316 10.326852 1.549607 13 C 4.625548 3.312492 4.120320 11.714472 1.531715 14 C 3.005885 5.362952 6.863226 10.067709 2.545497 15 C 1.296140 4.891764 6.455071 8.858929 2.527481 16 C 5.494207 4.140873 4.273513 12.836684 2.570995 17 C 5.437151 3.609937 4.433652 12.073915 2.543586 18 C 1.375197 5.967504 7.768285 6.859861 4.373477 19 C 6.826183 5.034095 4.723740 14.127938 3.861135 20 C 6.779562 4.595399 4.869370 13.426095 3.838689 21 C 6.039345 2.199213 1.322424 12.292812 3.504600 22 C 2.313879 6.416321 7.924830 7.771256 4.749341 23 C 7.357385 5.200964 4.985943 14.373147 4.327580 24 C 2.447093 6.680371 8.640834 5.392370 5.469678 25 C 6.416081 1.323813 1.353091 11.770692 4.038212 26 C 3.732653 7.887050 9.767128 4.832299 6.770296 27 C 2.823603 6.444519 8.575360 4.834664 5.503620 28 C 4.867318 8.737910 10.700419 3.509381 7.860370 29 C 4.207662 7.456280 9.620763 3.511748 6.795062 30 C 5.060684 8.548531 10.636579 2.592396 7.874581 31 C 6.455771 9.677370 11.782378 1.163117 9.189408 32 H 3.327603 4.928404 5.928497 10.927493 2.141950 33 H 2.962250 2.713228 4.211471 9.347397 2.162824 34 H 3.982565 3.298021 3.918900 10.980882 2.202739 35 H 2.758506 5.284887 7.046352 9.259456 2.814431 36 H 4.038093 5.455710 6.747073 11.014374 2.760775 37 H 3.258828 6.373953 7.828262 10.149534 3.496716 38 H 3.740506 1.953302 4.042310 9.572334 1.929180 39 H 5.193232 3.523891 4.778973 11.347633 2.703758 40 H 7.570606 5.853361 5.242610 14.984722 4.725327 41 H 7.517229 5.192420 5.483857 13.818883 4.710510 42 H 6.371659 3.226844 2.152265 12.903560 3.902734 43 H 3.357239 7.251083 8.663004 7.742008 5.762912 44 H 7.132972 2.102480 2.148238 11.960888 4.873173 45 H 4.091729 8.321639 10.052777 5.636732 7.076953 46 H 2.444745 5.667245 7.853638 5.657752 4.703848 47 H 5.835229 9.704725 11.608654 3.487455 8.849250 48 H 4.842001 7.573318 9.788572 3.491752 7.115571 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529642 3.903106 3.068515 0.000000 15 C 1.502261 2.881083 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482293 17 C 3.550555 3.642472 1.395775 3.601657 4.884644 18 C 3.663709 4.373637 5.853220 4.278158 2.216762 19 C 4.447357 4.371851 2.449456 4.873489 5.823140 20 C 4.730511 4.799567 2.439733 4.669543 6.144467 21 C 4.799525 2.524810 3.397126 5.990145 5.388676 22 C 3.912754 4.485398 6.146257 4.781226 2.437355 23 C 5.070583 5.068841 2.795994 5.193440 6.515971 24 C 4.920836 5.486473 6.971305 5.317296 3.576346 25 C 5.569213 3.463472 4.003483 6.467330 6.133067 26 C 6.151733 6.646258 8.278822 6.580467 4.721857 27 C 5.191327 5.704642 6.952373 5.363966 4.109773 28 C 7.340058 7.765145 9.369789 7.652360 5.968853 29 C 6.552474 6.973210 8.216021 6.630104 5.495409 30 C 7.515826 7.910957 9.345826 7.677571 6.295675 31 C 8.889096 9.231030 10.638658 8.981224 7.706391 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741916 1.088946 2.866475 4.219519 3.052874 35 H 2.160986 4.174179 3.533959 1.090877 2.732916 36 H 2.169506 4.237268 2.696319 1.093251 3.441287 37 H 2.165775 4.704278 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709343 3.775491 3.728408 39 H 3.728232 3.887079 2.129099 3.586933 4.898418 40 H 5.167060 5.049547 3.426738 5.665437 6.474272 41 H 5.611495 5.714214 3.426394 5.367358 6.999817 42 H 4.961071 2.863639 3.702396 6.235240 5.549648 43 H 4.950102 5.346896 7.144500 5.831238 3.498585 44 H 6.419992 4.446146 4.796319 7.181422 6.979360 45 H 6.339326 6.845396 8.564274 6.879349 4.850026 46 H 4.532388 5.080775 6.087434 4.612846 3.698062 47 H 8.283566 8.682880 10.364396 8.624577 6.868904 48 H 7.016647 7.394571 8.453135 6.966593 6.129118 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785609 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418196 4.103057 6.809813 4.130960 4.722905 22 C 6.634617 7.237747 1.373191 7.995889 8.515456 23 C 2.370772 2.388284 8.606834 1.388908 1.387969 24 C 7.866106 7.703991 1.467808 9.219245 9.080187 25 C 4.583484 4.098609 7.262495 5.181816 4.745932 26 C 9.093470 9.071748 2.508740 10.461131 10.444407 27 C 8.031932 7.449366 2.476685 9.332391 8.826354 28 C 10.276631 10.049846 3.777742 11.634809 11.433416 29 C 9.346394 8.606789 3.756700 10.627017 9.970106 30 C 10.394021 9.846144 4.267507 11.714316 11.222774 31 C 11.732655 11.054489 5.696757 13.036372 12.418703 32 H 2.754104 3.837007 4.316357 3.981996 4.808246 33 H 4.122629 4.470439 3.578364 5.447832 5.721386 34 H 2.913906 4.171442 4.667890 4.197606 5.168461 35 H 4.574477 3.812151 4.068038 5.598458 4.977180 36 H 3.397580 2.968707 5.339139 4.182326 3.826913 37 H 4.575661 4.603041 4.330641 5.541916 5.561463 38 H 3.983906 2.881601 4.847936 5.033955 4.193097 39 H 3.353242 1.084438 6.520217 3.869965 2.151084 40 H 2.154526 3.869361 8.638892 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321685 4.597421 7.073045 3.959610 5.097022 43 H 7.551609 8.273534 2.218441 8.904091 9.539433 44 H 5.464852 4.624645 7.983969 5.941422 5.158421 45 H 9.236175 9.481603 2.741120 10.608032 10.829785 46 H 7.248692 6.472820 2.661148 8.503894 7.838987 47 H 11.220541 11.088752 4.656948 12.588051 12.471327 48 H 9.671664 8.674380 4.626699 10.894545 10.001353 21 22 23 24 25 21 C 0.000000 22 C 6.830914 0.000000 23 C 4.712969 8.823592 0.000000 24 C 7.818133 2.537823 9.737701 0.000000 25 C 2.087147 7.641168 5.230770 7.970370 0.000000 26 C 8.920003 3.035044 11.051848 1.402920 9.145343 27 C 7.923274 3.766521 9.658372 1.403105 7.717666 28 C 9.957461 4.416211 12.139254 2.424540 9.969412 29 C 9.072188 4.950323 10.880101 2.424688 8.673000 30 C 10.029401 5.215542 12.065327 2.799977 9.757807 31 C 11.259725 6.621171 13.324543 4.229256 10.837059 32 H 4.794827 4.235886 4.841729 5.688578 5.922447 33 H 3.252364 3.764121 6.105016 4.580779 3.887727 34 H 2.648849 4.459151 5.152744 5.927750 4.131732 35 H 6.298035 4.864041 5.739786 4.855322 6.446911 36 H 5.964618 5.803992 4.337256 6.372017 6.411039 37 H 6.875162 4.702332 5.954263 5.378799 7.495197 38 H 3.676527 5.578214 5.086712 5.514815 3.138913 39 H 4.574335 7.202072 3.376877 7.304541 4.135084 40 H 4.612958 8.512981 2.163377 9.950800 5.907856 41 H 5.540607 9.384136 2.145529 9.744867 5.232631 42 H 1.080805 6.891304 4.799883 8.200875 3.147107 43 H 7.560207 1.081076 9.794801 2.946590 8.434238 44 H 3.132076 8.475681 5.778778 8.555205 1.081067 45 H 9.111720 2.745394 11.316582 2.163512 9.562259 46 H 7.258001 4.022658 8.734265 2.146587 6.942342 47 H 10.845779 5.084065 13.141092 3.409975 10.917030 48 H 9.366031 5.891496 11.014408 3.410213 8.734615 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812627 6.127969 8.077156 7.506250 8.384047 33 H 5.692843 4.836605 6.776298 6.072255 6.942393 34 H 6.976415 6.361802 8.189927 7.671534 8.499659 35 H 6.175506 4.653173 7.112675 5.833085 6.969411 36 H 7.656980 6.333592 8.709463 7.566456 8.673581 37 H 6.515639 5.584483 7.613272 6.829167 7.753756 38 H 6.857551 5.123420 7.696291 6.194131 7.411253 39 H 8.699359 6.870710 9.568418 7.934344 9.231990 40 H 11.136053 10.171207 12.359096 11.493721 12.526813 41 H 11.131782 9.360251 12.045737 10.422738 11.726782 42 H 9.237779 8.468658 10.358267 9.676421 10.560773 43 H 2.933861 4.309152 4.265563 5.311129 5.296179 44 H 9.732516 8.151781 10.447832 8.987462 10.109510 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254313 3.315311 0.000000 34 H 9.860558 2.586412 1.779276 0.000000 35 H 8.209487 3.061822 4.262400 4.716026 0.000000 36 H 9.948450 2.505692 4.735634 4.530748 1.776280 37 H 9.061019 2.487798 4.900107 4.856848 1.774644 38 H 8.573001 4.032778 2.551114 3.470922 3.471070 39 H 10.371390 4.285234 4.506256 4.628189 3.475858 40 H 13.875750 4.519556 6.127139 4.669932 6.483465 41 H 12.857395 5.783724 6.574140 6.173510 5.530224 42 H 11.839564 4.719928 3.649179 2.548088 6.703195 43 H 6.631089 5.175624 4.582822 5.225086 5.926549 44 H 11.093454 6.855923 4.776514 5.183204 7.044357 45 H 4.584413 6.847276 5.922267 7.009763 6.633279 46 H 4.601479 5.550369 4.326317 5.843810 3.811783 47 H 2.671109 8.960847 7.679336 9.041088 8.128088 48 H 2.673002 8.033470 6.550639 8.193949 6.060842 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968044 4.812841 0.000000 39 H 3.090800 4.641434 2.413450 0.000000 40 H 5.004391 6.210147 6.009138 4.953679 0.000000 41 H 4.483352 6.254672 4.749605 2.504938 4.301250 42 H 6.199532 7.012996 4.499667 5.237222 4.204089 43 H 6.850909 5.680138 6.555626 8.257516 9.355006 44 H 7.085541 8.241591 3.658947 4.495534 6.698031 45 H 7.966144 6.713264 7.401886 9.220411 11.195452 46 H 5.504487 4.984670 4.192082 5.839706 9.393572 47 H 9.695150 8.521304 8.735853 10.632251 13.276071 48 H 7.813712 7.251162 6.270347 7.896642 11.817910 41 42 43 44 45 41 H 0.000000 42 H 6.003681 0.000000 43 H 10.426752 7.554465 0.000000 44 H 5.441008 4.163721 9.271372 0.000000 45 H 11.588568 9.308060 2.291569 10.231729 0.000000 46 H 8.329002 7.866814 4.771075 7.348418 4.296628 47 H 13.103846 11.201907 4.726096 11.404340 2.462559 48 H 10.348266 10.060817 6.330362 8.927317 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3649787108 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3106347980 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 639. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1350 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 639. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3346 2805. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000288 -0.000000792 -0.000000607 2 9 0.000000233 -0.000000272 0.000000283 3 9 -0.000000279 0.000000901 0.000000895 4 8 -0.000000115 0.000000378 0.000000241 5 7 0.000000247 -0.000000118 0.000000999 6 7 -0.000000033 -0.000000149 -0.000000524 7 7 0.000000244 0.000000238 0.000000978 8 7 0.000000464 -0.000000020 0.000001631 9 7 -0.000000239 -0.000000138 -0.000001074 10 6 -0.000000010 0.000000061 0.000000171 11 6 -0.000000105 0.000000062 -0.000000304 12 6 0.000000269 -0.000000260 0.000000468 13 6 -0.000000120 0.000000361 0.000000341 14 6 -0.000000299 0.000000271 -0.000000618 15 6 0.000000103 -0.000000359 -0.000000448 16 6 0.000000012 0.000000119 0.000000464 17 6 -0.000000283 0.000000735 0.000000534 18 6 0.000000047 -0.000000505 -0.000000767 19 6 0.000000035 0.000000309 0.000000653 20 6 -0.000000358 0.000000936 0.000000684 21 6 0.000000302 -0.000000055 0.000001221 22 6 0.000000345 -0.000000910 -0.000000716 23 6 -0.000000262 0.000000725 0.000000649 24 6 0.000000059 -0.000000445 -0.000000759 25 6 0.000000039 0.000000345 0.000001598 26 6 0.000000162 -0.000000715 -0.000001003 27 6 -0.000000158 -0.000000076 -0.000000674 28 6 0.000000072 -0.000000690 -0.000000953 29 6 -0.000000268 0.000000007 -0.000000771 30 6 -0.000000130 -0.000000288 -0.000000932 31 6 0.000000061 -0.000000132 -0.000001115 32 1 0.000000040 -0.000000203 -0.000000316 33 1 0.000000298 -0.000000328 0.000000372 34 1 0.000000349 -0.000000462 0.000000401 35 1 -0.000000414 0.000000470 -0.000000573 36 1 -0.000000395 0.000000505 -0.000000466 37 1 -0.000000341 0.000000191 -0.000000922 38 1 -0.000000143 0.000000450 0.000000509 39 1 -0.000000394 0.000000910 0.000000465 40 1 0.000000062 0.000000136 0.000000626 41 1 -0.000000518 0.000001258 0.000000770 42 1 0.000000542 -0.000000382 0.000001164 43 1 0.000000454 -0.000001181 -0.000000808 44 1 0.000000157 0.000000507 0.000001729 45 1 0.000000298 -0.000000986 -0.000001105 46 1 -0.000000209 0.000000144 -0.000000485 47 1 0.000000205 -0.000000853 -0.000001248 48 1 -0.000000313 0.000000301 -0.000000658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001729 RMS 0.000000589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000039 Search for a local minimum. Step number 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 38 DE= 3.09D-11 DEPred=-3.45D-12 R=-8.95D+00 Trust test=-8.95D+00 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00111 0.00331 0.00371 0.00475 0.00542 Eigenvalues --- 0.00812 0.01007 0.01343 0.01392 0.01518 Eigenvalues --- 0.01813 0.01864 0.01892 0.02045 0.02060 Eigenvalues --- 0.02122 0.02131 0.02158 0.02163 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02210 0.02223 Eigenvalues --- 0.02241 0.02244 0.02255 0.02264 0.02378 Eigenvalues --- 0.02468 0.02485 0.02515 0.02813 0.04001 Eigenvalues --- 0.04726 0.04949 0.05088 0.05502 0.05651 Eigenvalues --- 0.05689 0.05700 0.05909 0.06600 0.06734 Eigenvalues --- 0.07439 0.07967 0.08346 0.09216 0.12493 Eigenvalues --- 0.14686 0.15190 0.15855 0.15919 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16012 Eigenvalues --- 0.16029 0.16089 0.16212 0.16635 0.17082 Eigenvalues --- 0.17315 0.19440 0.20295 0.21856 0.22257 Eigenvalues --- 0.22683 0.22838 0.23409 0.23897 0.24076 Eigenvalues --- 0.24539 0.24723 0.24838 0.24996 0.25019 Eigenvalues --- 0.25185 0.25676 0.25869 0.26443 0.27400 Eigenvalues --- 0.28262 0.29033 0.29599 0.31695 0.31860 Eigenvalues --- 0.32850 0.33452 0.34234 0.34446 0.34462 Eigenvalues --- 0.34473 0.34635 0.34763 0.35022 0.35336 Eigenvalues --- 0.35358 0.35386 0.35433 0.35477 0.35538 Eigenvalues --- 0.35611 0.35900 0.35938 0.36032 0.36210 Eigenvalues --- 0.37141 0.41105 0.41621 0.42329 0.42812 Eigenvalues --- 0.42900 0.44728 0.44972 0.45382 0.45904 Eigenvalues --- 0.46486 0.46709 0.47035 0.47463 0.47678 Eigenvalues --- 0.48600 0.49102 0.49684 0.50199 0.52317 Eigenvalues --- 0.52825 0.53882 0.55283 0.56259 0.60640 Eigenvalues --- 0.64641 0.66044 1.26352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-3.23517950D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.25326 0.74674 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001429 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 -0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 0.00000 -0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 -0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 -0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 0.00000 -0.00000 0.00000 -0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 0.00000 0.00000 -0.00000 0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 -0.00000 -0.00000 0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 -0.00000 0.00000 2.50164 R13 2.49902 -0.00000 -0.00000 0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 -0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 -0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 -0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 -0.00000 0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 0.00000 2.06981 R22 2.06479 0.00000 0.00000 -0.00000 0.00000 2.06479 R23 2.05781 -0.00000 -0.00000 0.00000 -0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 -0.00000 -0.00000 0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 -0.00000 0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 -0.00000 0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 -0.00000 0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 -0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00000 3.13963 D116 0.00008 0.00000 -0.00000 -0.00000 -0.00000 0.00008 D117 -0.00189 0.00000 0.00000 -0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 -0.00000 0.00000 -3.14053 D119 3.13304 0.00000 0.00000 -0.00000 0.00000 3.13304 D120 -0.00560 0.00000 0.00000 -0.00000 0.00000 -0.00560 D121 0.00336 0.00000 -0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 -0.00000 0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.322176D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664391 2.622770 2 9 0 -3.555854 -0.969132 1.768337 3 9 0 -6.961811 -0.892986 -1.449287 4 8 0 -0.770954 0.251593 -1.224663 5 7 0 -2.109162 1.983784 0.749142 6 7 0 1.548944 -1.080075 0.259550 7 7 0 -1.832917 2.689717 -0.368496 8 7 0 -3.694811 3.487536 0.625647 9 7 0 8.590531 0.979997 -1.725806 10 6 0 -1.492861 -0.226084 -0.115076 11 6 0 -0.877928 -1.596628 0.293744 12 6 0 -1.355129 0.789131 1.047528 13 6 0 -2.971501 -0.419450 -0.464913 14 6 0 -0.803467 -2.546282 -0.903094 15 6 0 0.481907 -1.425984 0.908980 16 6 0 -3.932428 -0.776908 0.480845 17 6 0 -3.422347 -0.231628 -1.772448 18 6 0 2.645810 -0.977207 1.082636 19 6 0 -5.275403 -0.941796 0.182408 20 6 0 -4.759811 -0.387373 -2.124195 21 6 0 -3.227284 2.461612 1.316808 22 6 0 2.399120 -1.256204 2.404362 23 6 0 -5.667104 -0.739846 -1.134731 24 6 0 3.931034 -0.573823 0.499593 25 6 0 -2.812043 3.580255 -0.395616 26 6 0 5.129830 -0.655475 1.223753 27 6 0 3.964125 -0.089726 -0.816940 28 6 0 6.329468 -0.255676 0.656728 29 6 0 5.158987 0.311294 -1.394559 30 6 0 6.349582 0.232046 -0.658456 31 6 0 7.584882 0.644222 -1.247512 32 1 0 -1.542632 -2.019849 1.054486 33 1 0 -0.300452 1.052195 1.158490 34 1 0 -1.726037 0.385128 1.988280 35 1 0 -0.126063 -2.143098 -1.657136 36 1 0 -1.792346 -2.676705 -1.350649 37 1 0 -0.432891 -3.524756 -0.586510 38 1 0 -0.969627 1.204762 -1.298564 39 1 0 -2.689632 0.037791 -2.525142 40 1 0 -5.988799 -1.215299 0.951092 41 1 0 -5.101276 -0.239685 -3.142957 42 1 0 -3.649759 2.040208 2.217959 43 1 0 3.081134 -1.233106 3.242842 44 1 0 -2.880756 4.322623 -1.178479 45 1 0 5.131366 -1.047031 2.236275 46 1 0 3.035144 -0.032097 -1.374373 47 1 0 7.254504 -0.322879 1.220359 48 1 0 5.179380 0.688103 -2.412233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443493 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558925 4.266601 6.299780 0.000000 5 N 4.998837 3.442584 6.054511 2.947405 0.000000 6 N 2.562469 5.324256 8.682631 3.059111 4.796736 7 N 5.879786 4.574029 6.348971 2.793786 1.350469 8 N 7.090679 4.602927 5.845307 4.737502 2.188791 9 N 9.348451 12.788385 15.667159 9.403144 11.027982 10 C 3.819709 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367645 2.394352 3.813486 12 C 3.595586 2.907618 6.363842 2.406878 1.443882 13 C 4.992524 2.372978 4.137125 2.422793 2.827205 14 C 3.952138 4.147237 6.399759 2.816481 4.995620 15 C 1.750776 4.153399 7.826522 2.989375 4.285523 16 C 5.224042 1.355136 3.593891 3.736507 3.319292 17 C 6.226583 3.619240 3.615195 2.750174 3.604292 18 C 2.538183 6.239462 9.936001 4.302076 5.611457 19 C 6.539888 2.339395 2.347080 4.867657 4.348021 20 C 7.383137 4.115795 2.357955 4.138648 4.572131 21 C 5.877052 3.475894 5.731606 4.168551 1.341924 22 C 1.713894 5.995719 10.129638 5.049024 5.793262 23 C 7.492605 3.596909 1.341143 4.996330 4.860667 24 C 3.977811 7.603912 11.070415 5.075733 6.564115 25 C 7.021219 5.092432 6.191985 3.991661 2.086440 26 C 4.708228 8.708389 12.385852 6.452656 7.719712 27 C 4.964739 8.000443 10.973658 4.764841 6.605821 28 C 6.082118 9.973178 13.472178 7.362944 8.731220 29 C 6.284174 9.359052 12.180601 5.932675 7.760069 30 C 6.762409 10.268875 13.382238 7.143039 8.752158 31 C 8.187732 11.653936 14.629080 8.365086 9.987770 32 H 2.799489 2.380473 6.075048 3.308997 4.055030 33 H 3.259627 3.880118 7.413362 2.557686 2.075297 34 H 3.275452 2.287056 6.392478 3.354552 2.058627 35 H 4.394585 4.987537 6.952225 2.517431 5.172427 36 H 4.823997 3.969111 5.469438 3.103875 5.121490 37 H 3.893219 4.672196 7.092065 3.844780 5.910826 38 H 5.153868 4.562923 6.350554 0.976455 2.469518 39 H 6.420449 4.494241 4.502813 2.327720 3.852891 40 H 6.956524 2.578315 2.610068 5.840512 5.032543 41 H 8.336567 5.200119 2.599406 4.761606 5.389340 42 H 5.765104 3.044192 5.746478 4.830974 2.129330 43 H 2.451460 6.803929 11.090199 6.082888 6.595916 44 H 7.966711 6.094436 6.628041 4.585486 3.127499 45 H 4.442547 8.700162 12.643260 6.964330 7.988908 46 H 4.885519 7.361787 10.034234 3.819591 5.919204 47 H 6.788877 10.843512 14.476037 8.409289 9.655102 48 H 7.107344 9.824861 12.281516 6.083366 8.049592 6 7 8 9 10 6 N 0.000000 7 N 5.103211 0.000000 8 N 6.963769 2.256432 0.000000 9 N 7.600624 10.649587 12.757222 0.000000 10 C 3.181544 2.946482 4.380437 10.282211 0.000000 11 C 2.481472 4.441095 5.821831 10.018448 1.556813 12 C 3.542384 2.417774 3.596316 10.326857 1.549607 13 C 4.625548 3.312490 4.120320 11.714473 1.531716 14 C 3.005884 5.362951 6.863227 10.067705 2.545497 15 C 1.296140 4.891764 6.455071 8.858929 2.527481 16 C 5.494208 4.140871 4.273513 12.836686 2.570995 17 C 5.437152 3.609934 4.433653 12.073916 2.543586 18 C 1.375197 5.967506 7.768286 6.859861 4.373477 19 C 6.826183 5.034093 4.723740 14.127940 3.861135 20 C 6.779562 4.595396 4.869371 13.426095 3.838689 21 C 6.039346 2.199213 1.322424 12.292820 3.504600 22 C 2.313879 6.416321 7.924828 7.771258 4.749340 23 C 7.357385 5.200962 4.985943 14.373147 4.327580 24 C 2.447093 6.680375 8.640836 5.392371 5.469678 25 C 6.416084 1.323813 1.353091 11.770703 4.038212 26 C 3.732655 7.887041 9.767117 4.832299 6.770293 27 C 2.823601 6.444540 8.575381 4.834664 5.503626 28 C 4.867319 8.737904 10.700411 3.509382 7.860368 29 C 4.207660 7.456302 9.620785 3.511749 6.795067 30 C 5.060684 8.548539 10.636587 2.592396 7.874583 31 C 6.455771 9.677379 11.782387 1.163117 9.189410 32 H 3.327603 4.928403 5.928497 10.927492 2.141950 33 H 2.962251 2.713229 4.211471 9.347403 2.162824 34 H 3.982565 3.298021 3.918900 10.980887 2.202739 35 H 2.758505 5.284888 7.046354 9.259452 2.814432 36 H 4.038092 5.455709 6.747073 11.014370 2.760775 37 H 3.258827 6.373953 7.828262 10.149529 3.496716 38 H 3.740508 1.953303 4.042311 9.572339 1.929180 39 H 5.193233 3.523889 4.778975 11.347633 2.703758 40 H 7.570606 5.853359 5.242609 14.984724 4.725327 41 H 7.517230 5.192418 5.483858 13.818883 4.710510 42 H 6.371660 3.226844 2.152265 12.903566 3.902735 43 H 3.357239 7.251083 8.663003 7.742011 5.762911 44 H 7.132974 2.102480 2.148238 11.960901 4.873173 45 H 4.091733 8.321620 10.052752 5.636731 7.076948 46 H 2.444740 5.667282 7.853674 5.657752 4.703859 47 H 5.835231 9.704712 11.608637 3.487455 8.849246 48 H 4.841998 7.573350 9.788607 3.491752 7.115579 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482293 17 C 3.550555 3.642472 1.395775 3.601657 4.884644 18 C 3.663710 4.373637 5.853220 4.278158 2.216762 19 C 4.447357 4.371851 2.449456 4.873489 5.823140 20 C 4.730511 4.799567 2.439733 4.669543 6.144467 21 C 4.799525 2.524810 3.397127 5.990146 5.388676 22 C 3.912754 4.485397 6.146257 4.781226 2.437355 23 C 5.070583 5.068841 2.795994 5.193441 6.515971 24 C 4.920836 5.486475 6.971305 5.317295 3.576347 25 C 5.569213 3.463472 4.003482 6.467330 6.133067 26 C 6.151735 6.646250 8.278820 6.580474 4.721859 27 C 5.191325 5.704656 6.952377 5.363956 4.109772 28 C 7.340059 7.765139 9.369788 7.652364 5.968854 29 C 6.552472 6.973223 8.216025 6.630094 5.495408 30 C 7.515826 7.910961 9.345827 7.677569 6.295675 31 C 8.889096 9.231035 10.638659 8.981221 7.706391 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741915 1.088946 2.866476 4.219519 3.052873 35 H 2.160986 4.174180 3.533960 1.090877 2.732916 36 H 2.169506 4.237268 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709342 3.775491 3.728408 39 H 3.728232 3.887079 2.129099 3.586934 4.898418 40 H 5.167060 5.049547 3.426738 5.665437 6.474272 41 H 5.611495 5.714214 3.426394 5.367359 6.999817 42 H 4.961071 2.863639 3.702398 6.235242 5.549647 43 H 4.950102 5.346895 7.144500 5.831238 3.498585 44 H 6.419992 4.446146 4.796318 7.181422 6.979361 45 H 6.339330 6.845380 8.564271 6.879363 4.850029 46 H 4.532384 5.080799 6.087442 4.612826 3.698059 47 H 8.283569 8.682870 10.364393 8.624585 6.868906 48 H 7.016644 7.394591 8.453141 6.966578 6.129117 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418197 4.103059 6.809813 4.130961 4.722907 22 C 6.634617 7.237747 1.373191 7.995888 8.515456 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866106 7.703992 1.467808 9.219246 9.080188 25 C 4.583482 4.098608 7.262497 5.181814 4.745930 26 C 9.093468 9.071747 2.508740 10.461130 10.444406 27 C 8.031936 7.449369 2.476685 9.332394 8.826356 28 C 10.276630 10.049845 3.777743 11.634808 11.433415 29 C 9.346398 8.606792 3.756700 10.627020 9.970108 30 C 10.394023 9.846145 4.267507 11.714317 11.222775 31 C 11.732657 11.054490 5.696758 13.036373 12.418703 32 H 2.754104 3.837007 4.316358 3.981996 4.808246 33 H 4.122629 4.470439 3.578364 5.447832 5.721386 34 H 2.913906 4.171442 4.667890 4.197607 5.168461 35 H 4.574478 3.812152 4.068038 5.598459 4.977181 36 H 3.397580 2.968707 5.339139 4.182327 3.826913 37 H 4.575661 4.603041 4.330642 5.541916 5.561464 38 H 3.983905 2.881600 4.847937 5.033954 4.193095 39 H 3.353242 1.084438 6.520218 3.869965 2.151084 40 H 2.154526 3.869361 8.638892 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321688 4.597423 7.073044 3.959613 5.097025 43 H 7.551609 8.273534 2.218441 8.904091 9.539433 44 H 5.464850 4.624643 7.983971 5.941419 5.158418 45 H 9.236171 9.481601 2.741121 10.608029 10.829784 46 H 7.248699 6.472826 2.661148 8.503899 7.838991 47 H 11.220538 11.088750 4.656949 12.588048 12.471326 48 H 9.671670 8.674384 4.626699 10.894550 10.001356 21 22 23 24 25 21 C 0.000000 22 C 6.830912 0.000000 23 C 4.712970 8.823592 0.000000 24 C 7.818134 2.537824 9.737701 0.000000 25 C 2.087147 7.641167 5.230767 7.970374 0.000000 26 C 8.919991 3.035043 11.051847 1.402920 9.145333 27 C 7.923292 3.766523 9.658375 1.403105 7.717689 28 C 9.957453 4.416211 12.139253 2.424540 9.969405 29 C 9.072206 4.950325 10.880104 2.424688 8.673023 30 C 10.029406 5.215543 12.065328 2.799977 9.757815 31 C 11.259732 6.621172 13.324544 4.229256 10.837069 32 H 4.794826 4.235886 4.841730 5.688578 5.922446 33 H 3.252363 3.764119 6.105016 4.580781 3.887727 34 H 2.648849 4.459150 5.152744 5.927751 4.131731 35 H 6.298036 4.864041 5.739787 4.855321 6.446913 36 H 5.964619 5.803992 4.337256 6.372016 6.411039 37 H 6.875162 4.702332 5.954263 5.378798 7.495197 38 H 3.676528 5.578214 5.086711 5.514818 3.138914 39 H 4.574337 7.202072 3.376877 7.304541 4.135083 40 H 4.612958 8.512981 2.163377 9.950800 5.907854 41 H 5.540609 9.384136 2.145529 9.744868 5.232629 42 H 1.080805 6.891301 4.799886 8.200876 3.147107 43 H 7.560205 1.081076 9.794800 2.946591 8.434238 44 H 3.132076 8.475681 5.778774 8.555209 1.081067 45 H 9.111697 2.745392 11.316580 2.163512 9.562237 46 H 7.258033 4.022661 8.734269 2.146586 6.942381 47 H 10.845763 5.084064 13.141090 3.409975 10.917015 48 H 9.366060 5.891499 11.014411 3.410213 8.734651 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812629 6.127967 8.077158 7.506248 8.384047 33 H 5.692834 4.836623 6.776292 6.072271 6.942397 34 H 6.976408 6.361814 8.189922 7.671546 8.499662 35 H 6.175512 4.653160 7.112679 5.833073 6.969408 36 H 7.656986 6.333582 8.709467 7.566446 8.673578 37 H 6.515650 5.584468 7.613280 6.829153 7.753753 38 H 6.857546 5.123433 7.696287 6.194144 7.411257 39 H 8.699358 6.870713 9.568417 7.934347 9.231990 40 H 11.136051 10.171211 12.359095 11.493724 12.526814 41 H 11.131782 9.360253 12.045737 10.422739 11.726782 42 H 9.237767 8.468675 10.358258 9.676438 10.560778 43 H 2.933859 4.309156 4.265563 5.311133 5.296182 44 H 9.732506 8.151805 10.447825 8.987487 10.109519 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254318 3.315311 0.000000 34 H 9.860562 2.586412 1.779276 0.000000 35 H 8.209483 3.061822 4.262400 4.716026 0.000000 36 H 9.948447 2.505693 4.735634 4.530747 1.776280 37 H 9.061014 2.487798 4.900107 4.856847 1.774644 38 H 8.573006 4.032778 2.551115 3.470922 3.471071 39 H 10.371390 4.285234 4.506256 4.628190 3.475859 40 H 13.875751 4.519556 6.127139 4.669932 6.483466 41 H 12.857395 5.783724 6.574139 6.173510 5.530225 42 H 11.839570 4.719928 3.649179 2.548087 6.703196 43 H 6.631092 5.175624 4.582822 5.225084 5.926549 44 H 11.093465 6.855922 4.776515 5.183204 7.044359 45 H 4.584413 6.847281 5.922248 7.009747 6.633293 46 H 4.601479 5.550365 4.326347 5.843830 3.811759 47 H 2.671109 8.960849 7.679324 9.041078 8.128096 48 H 2.673002 8.033467 6.550663 8.193967 6.060825 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812841 0.000000 39 H 3.090800 4.641435 2.413448 0.000000 40 H 5.004391 6.210146 6.009137 4.953679 0.000000 41 H 4.483353 6.254673 4.749603 2.504938 4.301250 42 H 6.199534 7.012996 4.499668 5.237225 4.204092 43 H 6.850909 5.680138 6.555627 8.257516 9.355005 44 H 7.085540 8.241591 3.658947 4.495532 6.698028 45 H 7.966157 6.713285 7.401876 9.220409 11.195449 46 H 5.504469 4.984643 4.192107 5.839711 9.393577 47 H 9.695158 8.521317 8.735846 10.632249 13.276068 48 H 7.813697 7.251140 6.270365 7.896645 11.817915 41 42 43 44 45 41 H 0.000000 42 H 6.003685 0.000000 43 H 10.426752 7.554462 0.000000 44 H 5.441005 4.163721 9.271373 0.000000 45 H 11.588568 9.308036 2.291561 10.231707 0.000000 46 H 8.329005 7.866843 4.771081 7.348458 4.296628 47 H 13.103845 11.201890 4.726094 11.404325 2.462558 48 H 10.348267 10.060843 6.330368 8.927356 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3648924480 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3105485439 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 813. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2146 1030. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2767. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 809 242. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000328 -0.000000810 -0.000000585 2 9 0.000000230 -0.000000269 0.000000314 3 9 -0.000000287 0.000000900 0.000000886 4 8 -0.000000176 0.000000407 0.000000222 5 7 0.000000266 -0.000000027 0.000000871 6 7 -0.000000017 -0.000000188 -0.000000562 7 7 0.000000113 0.000000204 0.000001131 8 7 0.000000305 0.000000085 0.000001647 9 7 -0.000000202 -0.000000128 -0.000001089 10 6 -0.000000021 0.000000127 0.000000185 11 6 -0.000000066 -0.000000024 -0.000000309 12 6 0.000000227 -0.000000200 0.000000475 13 6 -0.000000103 0.000000329 0.000000363 14 6 -0.000000314 0.000000300 -0.000000596 15 6 0.000000053 -0.000000325 -0.000000460 16 6 0.000000044 0.000000131 0.000000417 17 6 -0.000000285 0.000000740 0.000000518 18 6 0.000000115 -0.000000512 -0.000000675 19 6 -0.000000022 0.000000308 0.000000608 20 6 -0.000000348 0.000000939 0.000000676 21 6 0.000000437 -0.000000219 0.000001281 22 6 0.000000311 -0.000000884 -0.000000738 23 6 -0.000000237 0.000000718 0.000000707 24 6 0.000000064 -0.000000437 -0.000000780 25 6 0.000000282 0.000000278 0.000001463 26 6 0.000000144 -0.000000735 -0.000001010 27 6 -0.000000131 -0.000000061 -0.000000639 28 6 0.000000092 -0.000000666 -0.000001053 29 6 -0.000000215 0.000000026 -0.000000741 30 6 -0.000000085 -0.000000277 -0.000000941 31 6 -0.000000108 -0.000000181 -0.000001042 32 1 0.000000039 -0.000000208 -0.000000315 33 1 0.000000270 -0.000000332 0.000000369 34 1 0.000000363 -0.000000465 0.000000403 35 1 -0.000000411 0.000000473 -0.000000578 36 1 -0.000000396 0.000000504 -0.000000465 37 1 -0.000000334 0.000000186 -0.000000928 38 1 -0.000000108 0.000000420 0.000000518 39 1 -0.000000400 0.000000904 0.000000466 40 1 0.000000074 0.000000138 0.000000635 41 1 -0.000000516 0.000001256 0.000000772 42 1 0.000000511 -0.000000384 0.000001189 43 1 0.000000441 -0.000001170 -0.000000843 44 1 0.000000119 0.000000544 0.000001722 45 1 0.000000302 -0.000001023 -0.000001124 46 1 -0.000000214 0.000000172 -0.000000484 47 1 0.000000193 -0.000000883 -0.000001254 48 1 -0.000000326 0.000000321 -0.000000627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001722 RMS 0.000000588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000058 RMS 0.000000009 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 39 DE= 2.77D-11 DEPred=-1.32D-11 R=-2.10D+00 Trust test=-2.10D+00 RLast= 4.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00139 0.00311 0.00369 0.00458 0.00543 Eigenvalues --- 0.00816 0.01007 0.01315 0.01384 0.01518 Eigenvalues --- 0.01813 0.01863 0.01892 0.02046 0.02060 Eigenvalues --- 0.02122 0.02131 0.02158 0.02163 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02210 0.02223 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02370 Eigenvalues --- 0.02463 0.02486 0.02512 0.02814 0.03999 Eigenvalues --- 0.04715 0.04950 0.05073 0.05485 0.05649 Eigenvalues --- 0.05683 0.05700 0.05894 0.06590 0.06741 Eigenvalues --- 0.07431 0.07973 0.08336 0.09215 0.12481 Eigenvalues --- 0.14672 0.15130 0.15844 0.15907 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16026 0.16086 0.16203 0.16634 0.17076 Eigenvalues --- 0.17300 0.19444 0.20268 0.21849 0.22247 Eigenvalues --- 0.22668 0.22817 0.23401 0.23872 0.24050 Eigenvalues --- 0.24535 0.24680 0.24834 0.24993 0.25011 Eigenvalues --- 0.25178 0.25674 0.25868 0.26445 0.27405 Eigenvalues --- 0.28261 0.29018 0.29598 0.31670 0.31855 Eigenvalues --- 0.32841 0.33450 0.34243 0.34443 0.34458 Eigenvalues --- 0.34474 0.34638 0.34756 0.35027 0.35334 Eigenvalues --- 0.35354 0.35381 0.35432 0.35477 0.35539 Eigenvalues --- 0.35618 0.35898 0.35937 0.36028 0.36209 Eigenvalues --- 0.37152 0.41106 0.41630 0.42324 0.42768 Eigenvalues --- 0.42879 0.44720 0.44972 0.45354 0.45925 Eigenvalues --- 0.46479 0.46716 0.47021 0.47466 0.47684 Eigenvalues --- 0.48582 0.49115 0.49674 0.50188 0.52308 Eigenvalues --- 0.52821 0.53868 0.55204 0.56263 0.60657 Eigenvalues --- 0.64627 0.65948 1.26298 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.10901412D-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= 1.39284099D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000835 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 -0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 -0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 -0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 -0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59495 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 0.00000 0.00000 -0.00000 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0.00000 0.00000 1.86151 A3 2.09060 -0.00000 0.00000 -0.00000 -0.00000 2.09060 A4 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 -0.00000 0.00000 -0.00000 -0.00000 2.26832 A6 1.95702 -0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 -0.00000 0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 -0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 -0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 -0.00000 0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 -0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88470 A21 1.91835 -0.00000 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2.04553 0.00000 0.00000 -0.00000 -0.00000 2.04553 A41 2.15577 0.00000 0.00000 0.00000 0.00000 2.15577 A42 2.13192 0.00000 0.00000 -0.00000 -0.00000 2.13192 A43 2.05488 -0.00000 0.00000 -0.00000 -0.00000 2.05488 A44 2.09637 -0.00000 0.00000 0.00000 0.00000 2.09637 A45 2.00160 0.00000 0.00000 0.00000 0.00000 2.00160 A46 2.07282 -0.00000 0.00000 0.00000 0.00000 2.07282 A47 2.20865 0.00000 0.00000 -0.00000 -0.00000 2.20865 A48 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 A49 2.11211 0.00000 0.00000 -0.00000 -0.00000 2.11211 A50 2.12194 -0.00000 0.00000 0.00000 0.00000 2.12194 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12322 0.00000 0.00000 0.00000 0.00000 2.12322 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 1.92807 -0.00000 0.00000 -0.00000 -0.00000 1.92807 A55 2.14073 0.00000 0.00000 0.00000 0.00000 2.14073 A56 2.21437 -0.00000 0.00000 -0.00000 -0.00000 2.21437 A57 1.92199 0.00000 0.00000 -0.00000 -0.00000 1.92199 A58 2.11025 -0.00000 0.00000 0.00000 0.00000 2.11025 A59 2.25088 0.00000 0.00000 -0.00000 -0.00000 2.25088 A60 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08615 0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A63 2.12607 -0.00000 0.00000 -0.00000 -0.00000 2.12607 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.07631 0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 -0.00000 0.00000 -0.00000 -0.00000 2.00532 A67 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A68 2.15574 -0.00000 0.00000 -0.00000 -0.00000 2.15574 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 0.00000 0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 -0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07171 -0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 -0.00000 0.00000 -0.00000 -0.00000 2.10427 A75 2.09013 -0.00000 0.00000 -0.00000 -0.00000 2.09013 A76 2.10304 0.00000 0.00000 0.00000 0.00000 2.10304 A77 2.08999 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-1.01660 D11 1.06004 -0.00000 0.00000 -0.00000 -0.00000 1.06003 D12 3.12999 0.00000 0.00000 -0.00000 -0.00000 3.12999 D13 1.93670 0.00000 0.00000 -0.00000 -0.00000 1.93670 D14 -2.26985 -0.00000 0.00000 -0.00000 -0.00000 -2.26985 D15 -0.19990 0.00000 0.00000 -0.00000 -0.00000 -0.19990 D16 -0.02238 0.00000 0.00000 0.00000 0.00000 -0.02238 D17 3.12538 -0.00000 0.00000 -0.00000 -0.00000 3.12538 D18 -2.99073 0.00000 0.00000 0.00000 0.00000 -2.99073 D19 0.15703 0.00000 0.00000 -0.00000 -0.00000 0.15703 D20 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D21 3.12163 0.00000 0.00000 0.00000 0.00000 3.12163 D22 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D23 -3.12624 -0.00000 0.00000 0.00000 0.00000 -3.12624 D24 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D25 3.13091 0.00000 0.00000 0.00000 0.00000 3.13091 D26 0.01887 -0.00000 0.00000 -0.00000 -0.00000 0.01887 D27 -3.12921 -0.00000 0.00000 -0.00000 -0.00000 -3.12921 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13961 -0.00000 0.00000 -0.00000 -0.00000 3.13961 D30 -0.91732 0.00000 0.00000 0.00000 0.00000 -0.91732 D31 1.23694 -0.00000 0.00000 0.00000 0.00000 1.23694 D32 -2.99583 0.00000 0.00000 0.00000 0.00000 -2.99583 D33 -2.98712 0.00000 0.00000 0.00000 0.00000 -2.98712 D34 -0.83286 -0.00000 0.00000 0.00000 0.00000 -0.83286 D35 1.21756 0.00000 0.00000 0.00000 0.00000 1.21756 D36 1.18781 0.00000 0.00000 0.00000 0.00000 1.18781 D37 -2.94111 -0.00000 0.00000 0.00000 0.00000 -2.94111 D38 -0.89070 0.00000 0.00000 0.00000 0.00000 -0.89070 D39 1.24339 -0.00000 0.00000 -0.00000 -0.00000 1.24339 D40 -0.83723 0.00000 0.00000 -0.00000 -0.00000 -0.83723 D41 -2.94613 0.00000 0.00000 -0.00000 -0.00000 -2.94613 D42 -2.98317 0.00000 0.00000 -0.00000 -0.00000 -2.98317 D43 1.21939 0.00000 0.00000 -0.00000 -0.00000 1.21939 D44 -0.88951 0.00000 0.00000 -0.00000 -0.00000 -0.88951 D45 -0.88112 -0.00000 0.00000 -0.00000 -0.00000 -0.88112 D46 -2.96174 -0.00000 0.00000 -0.00000 -0.00000 -2.96174 D47 1.21255 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3.13550 D84 -0.00688 -0.00000 0.00000 -0.00000 -0.00000 -0.00688 D85 0.00364 -0.00000 0.00000 -0.00000 -0.00000 0.00364 D86 -3.12485 -0.00000 0.00000 0.00000 0.00000 -3.12485 D87 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D88 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D89 -2.95861 0.00000 0.00000 0.00001 0.00001 -2.95859 D90 0.18579 0.00000 0.00000 0.00001 0.00001 0.18581 D91 0.20000 0.00000 0.00000 0.00001 0.00001 0.20001 D92 -2.93879 0.00000 0.00000 0.00001 0.00001 -2.93877 D93 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D94 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D95 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13924 -0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00291 -0.00000 0.00000 0.00000 0.00000 -0.00291 D99 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D100 3.13945 -0.00000 0.00000 0.00000 0.00000 3.13945 D101 -3.12983 -0.00000 0.00000 0.00000 0.00000 -3.12983 D102 0.02596 0.00000 0.00000 0.00000 0.00000 0.02596 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D104 -3.11844 0.00000 0.00000 0.00000 0.00000 -3.11844 D105 3.13140 -0.00000 0.00000 -0.00000 -0.00000 3.13140 D106 -0.00692 0.00000 0.00000 -0.00000 -0.00000 -0.00692 D107 -0.00746 -0.00000 0.00000 -0.00000 -0.00000 -0.00746 D108 3.13740 0.00000 0.00000 -0.00000 -0.00000 3.13740 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13922 D111 3.12324 -0.00000 0.00000 -0.00000 -0.00000 3.12324 D112 -0.01164 -0.00000 0.00000 -0.00000 -0.00000 -0.01164 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13818 D115 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D116 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D117 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D118 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D119 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D120 -0.00560 -0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 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=-6.454718D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664390 2.622772 2 9 0 -3.555853 -0.969128 1.768339 3 9 0 -6.961812 -0.892988 -1.449285 4 8 0 -0.770954 0.251590 -1.224665 5 7 0 -2.109161 1.983785 0.749138 6 7 0 1.548944 -1.080075 0.259551 7 7 0 -1.832915 2.689716 -0.368500 8 7 0 -3.694810 3.487538 0.625640 9 7 0 8.590530 0.980002 -1.725803 10 6 0 -1.492861 -0.226085 -0.115077 11 6 0 -0.877929 -1.596628 0.293746 12 6 0 -1.355129 0.789132 1.047526 13 6 0 -2.971501 -0.419451 -0.464913 14 6 0 -0.803468 -2.546284 -0.903090 15 6 0 0.481907 -1.425984 0.908982 16 6 0 -3.932428 -0.776907 0.480847 17 6 0 -3.422347 -0.231631 -1.772448 18 6 0 2.645810 -0.977208 1.082637 19 6 0 -5.275403 -0.941796 0.182410 20 6 0 -4.759811 -0.387376 -2.124194 21 6 0 -3.227283 2.461614 1.316803 22 6 0 2.399121 -1.256204 2.404363 23 6 0 -5.667104 -0.739847 -1.134729 24 6 0 3.931034 -0.573823 0.499593 25 6 0 -2.812041 3.580254 -0.395623 26 6 0 5.129832 -0.655490 1.223748 27 6 0 3.964122 -0.089710 -0.816934 28 6 0 6.329470 -0.255690 0.656723 29 6 0 5.158984 0.311311 -1.394553 30 6 0 6.349581 0.232049 -0.658454 31 6 0 7.584880 0.644226 -1.247510 32 1 0 -1.542632 -2.019848 1.054489 33 1 0 -0.300451 1.052196 1.158487 34 1 0 -1.726036 0.385131 1.988279 35 1 0 -0.126064 -2.143101 -1.657133 36 1 0 -1.792347 -2.676708 -1.350646 37 1 0 -0.432892 -3.524758 -0.586506 38 1 0 -0.969626 1.204759 -1.298567 39 1 0 -2.689633 0.037786 -2.525143 40 1 0 -5.988799 -1.215297 0.951095 41 1 0 -5.101277 -0.239690 -3.142956 42 1 0 -3.649758 2.040212 2.217954 43 1 0 3.081135 -1.233105 3.242843 44 1 0 -2.880753 4.322622 -1.178487 45 1 0 5.131370 -1.047059 2.236264 46 1 0 3.035139 -0.032071 -1.374363 47 1 0 7.254508 -0.322904 1.220351 48 1 0 5.179375 0.688132 -2.412222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443494 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558926 4.266601 6.299780 0.000000 5 N 4.998839 3.442584 6.054511 2.947405 0.000000 6 N 2.562470 5.324256 8.682631 3.059110 4.796735 7 N 5.879787 4.574029 6.348972 2.793786 1.350469 8 N 7.090680 4.602927 5.845308 4.737501 2.188791 9 N 9.348451 12.788384 15.667159 9.403143 11.027978 10 C 3.819709 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367645 2.394353 3.813486 12 C 3.595587 2.907618 6.363842 2.406878 1.443882 13 C 4.992525 2.372978 4.137125 2.422793 2.827205 14 C 3.952138 4.147238 6.399759 2.816481 4.995620 15 C 1.750776 4.153399 7.826522 2.989375 4.285523 16 C 5.224042 1.355136 3.593891 3.736507 3.319292 17 C 6.226583 3.619240 3.615195 2.750174 3.604292 18 C 2.538183 6.239462 9.936001 4.302077 5.611457 19 C 6.539889 2.339395 2.347080 4.867657 4.348021 20 C 7.383138 4.115795 2.357955 4.138648 4.572132 21 C 5.877054 3.475894 5.731605 4.168551 1.341924 22 C 1.713894 5.995719 10.129638 5.049025 5.793263 23 C 7.492605 3.596909 1.341143 4.996330 4.860667 24 C 3.977811 7.603911 11.070414 5.075733 6.564113 25 C 7.021221 5.092433 6.191987 3.991661 2.086440 26 C 4.708228 8.708391 12.385853 6.452658 7.719718 27 C 4.964738 8.000440 10.973657 4.764837 6.605810 28 C 6.082118 9.973179 13.472178 7.362946 8.731224 29 C 6.284173 9.359049 12.180600 5.932672 7.760059 30 C 6.762408 10.268874 13.382238 7.143038 8.752155 31 C 8.187732 11.653935 14.629080 8.365086 9.987766 32 H 2.799489 2.380473 6.075047 3.308997 4.055030 33 H 3.259628 3.880118 7.413362 2.557686 2.075297 34 H 3.275453 2.287056 6.392478 3.354552 2.058628 35 H 4.394585 4.987537 6.952225 2.517430 5.172427 36 H 4.823997 3.969112 5.469438 3.103875 5.121490 37 H 3.893218 4.672197 7.092065 3.844780 5.910826 38 H 5.153868 4.562923 6.350555 0.976455 2.469517 39 H 6.420449 4.494241 4.502813 2.327720 3.852891 40 H 6.956524 2.578315 2.610068 5.840512 5.032544 41 H 8.336567 5.200119 2.599406 4.761606 5.389341 42 H 5.765106 3.044191 5.746477 4.830974 2.129330 43 H 2.451460 6.803930 11.090199 6.082888 6.595916 44 H 7.966712 6.094437 6.628043 4.585486 3.127499 45 H 4.442547 8.700165 12.643261 6.964334 7.988920 46 H 4.885518 7.361782 10.034233 3.819584 5.919186 47 H 6.788877 10.843514 14.476038 8.409291 9.655110 48 H 7.107343 9.824857 12.281515 6.083361 8.049576 6 7 8 9 10 6 N 0.000000 7 N 5.103210 0.000000 8 N 6.963767 2.256432 0.000000 9 N 7.600624 10.649582 12.757217 0.000000 10 C 3.181544 2.946482 4.380437 10.282210 0.000000 11 C 2.481472 4.441095 5.821831 10.018448 1.556813 12 C 3.542383 2.417774 3.596316 10.326854 1.549607 13 C 4.625548 3.312491 4.120320 11.714473 1.531716 14 C 3.005885 5.362951 6.863226 10.067708 2.545497 15 C 1.296140 4.891764 6.455071 8.858929 2.527481 16 C 5.494207 4.140872 4.273513 12.836685 2.570995 17 C 5.437151 3.609935 4.433653 12.073916 2.543586 18 C 1.375197 5.967505 7.768285 6.859861 4.373477 19 C 6.826183 5.034094 4.723740 14.127939 3.861135 20 C 6.779562 4.595398 4.869371 13.426095 3.838689 21 C 6.039345 2.199213 1.322424 12.292816 3.504600 22 C 2.313879 6.416322 7.924830 7.771257 4.749341 23 C 7.357385 5.200963 4.985943 14.373147 4.327580 24 C 2.447093 6.680373 8.640835 5.392371 5.469678 25 C 6.416082 1.323813 1.353091 11.770697 4.038212 26 C 3.732654 7.887047 9.767124 4.832300 6.770295 27 C 2.823602 6.444528 8.575369 4.834664 5.503623 28 C 4.867318 8.737908 10.700416 3.509382 7.860370 29 C 4.207661 7.456290 9.620772 3.511749 6.795064 30 C 5.060684 8.548535 10.636583 2.592396 7.874582 31 C 6.455771 9.677374 11.782382 1.163117 9.189409 32 H 3.327603 4.928404 5.928497 10.927493 2.141950 33 H 2.962250 2.713229 4.211471 9.347400 2.162824 34 H 3.982565 3.298021 3.918900 10.980884 2.202739 35 H 2.758506 5.284888 7.046353 9.259454 2.814431 36 H 4.038093 5.455710 6.747073 11.014372 2.760775 37 H 3.258828 6.373953 7.828262 10.149532 3.496716 38 H 3.740507 1.953302 4.042311 9.572336 1.929180 39 H 5.193233 3.523890 4.778974 11.347633 2.703758 40 H 7.570606 5.853360 5.242610 14.984723 4.725327 41 H 7.517229 5.192419 5.483857 13.818883 4.710510 42 H 6.371659 3.226844 2.152265 12.903562 3.902735 43 H 3.357239 7.251084 8.663004 7.742009 5.762912 44 H 7.132973 2.102480 2.148238 11.960894 4.873173 45 H 4.091731 8.321632 10.052766 5.636732 7.076951 46 H 2.444743 5.667260 7.853653 5.657752 4.703853 47 H 5.835230 9.704720 11.608647 3.487455 8.849248 48 H 4.842000 7.573332 9.788587 3.491752 7.115575 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482293 17 C 3.550555 3.642472 1.395775 3.601657 4.884644 18 C 3.663709 4.373637 5.853220 4.278158 2.216762 19 C 4.447356 4.371851 2.449456 4.873489 5.823140 20 C 4.730511 4.799567 2.439733 4.669543 6.144467 21 C 4.799525 2.524810 3.397126 5.990146 5.388676 22 C 3.912754 4.485398 6.146257 4.781226 2.437355 23 C 5.070583 5.068841 2.795994 5.193441 6.515971 24 C 4.920836 5.486474 6.971305 5.317295 3.576346 25 C 5.569213 3.463472 4.003482 6.467330 6.133067 26 C 6.151734 6.646254 8.278821 6.580470 4.721858 27 C 5.191326 5.704647 6.952374 5.363962 4.109773 28 C 7.340059 7.765142 9.369789 7.652362 5.968854 29 C 6.552473 6.973215 8.216023 6.630100 5.495409 30 C 7.515826 7.910958 9.345827 7.677570 6.295675 31 C 8.889096 9.231032 10.638659 8.981223 7.706391 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741915 1.088946 2.866476 4.219519 3.052873 35 H 2.160986 4.174179 3.533960 1.090877 2.732916 36 H 2.169506 4.237268 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709343 3.775491 3.728408 39 H 3.728232 3.887079 2.129099 3.586934 4.898418 40 H 5.167060 5.049547 3.426738 5.665438 6.474272 41 H 5.611495 5.714214 3.426394 5.367358 6.999817 42 H 4.961071 2.863639 3.702397 6.235241 5.549647 43 H 4.950102 5.346896 7.144500 5.831238 3.498585 44 H 6.419992 4.446146 4.796319 7.181422 6.979361 45 H 6.339327 6.845389 8.564273 6.879355 4.850028 46 H 4.532387 5.080785 6.087437 4.612838 3.698061 47 H 8.283567 8.682876 10.364395 8.624580 6.868905 48 H 7.016646 7.394579 8.453138 6.966587 6.129118 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418197 4.103058 6.809813 4.130961 4.722907 22 C 6.634617 7.237747 1.373191 7.995889 8.515456 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866106 7.703991 1.467808 9.219245 9.080188 25 C 4.583483 4.098609 7.262496 5.181815 4.745931 26 C 9.093469 9.071748 2.508740 10.461131 10.444407 27 C 8.031934 7.449367 2.476685 9.332392 8.826355 28 C 10.276631 10.049845 3.777742 11.634809 11.433416 29 C 9.346396 8.606791 3.756700 10.627018 9.970107 30 C 10.394022 9.846145 4.267507 11.714316 11.222775 31 C 11.732656 11.054490 5.696758 13.036373 12.418703 32 H 2.754104 3.837007 4.316358 3.981996 4.808246 33 H 4.122629 4.470439 3.578364 5.447832 5.721386 34 H 2.913906 4.171442 4.667890 4.197606 5.168461 35 H 4.574478 3.812152 4.068038 5.598459 4.977181 36 H 3.397580 2.968707 5.339139 4.182327 3.826913 37 H 4.575661 4.603041 4.330642 5.541916 5.561464 38 H 3.983905 2.881600 4.847937 5.033954 4.193096 39 H 3.353242 1.084438 6.520218 3.869965 2.151084 40 H 2.154526 3.869361 8.638892 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321687 4.597422 7.073044 3.959612 5.097024 43 H 7.551609 8.273534 2.218441 8.904091 9.539433 44 H 5.464851 4.624644 7.983970 5.941420 5.158420 45 H 9.236173 9.481602 2.741120 10.608030 10.829785 46 H 7.248695 6.472823 2.661148 8.503896 7.838989 47 H 11.220539 11.088751 4.656949 12.588050 12.471327 48 H 9.671666 8.674382 4.626699 10.894547 10.001355 21 22 23 24 25 21 C 0.000000 22 C 6.830913 0.000000 23 C 4.712970 8.823592 0.000000 24 C 7.818133 2.537824 9.737701 0.000000 25 C 2.087147 7.641168 5.230769 7.970372 0.000000 26 C 8.919998 3.035044 11.051848 1.402920 9.145339 27 C 7.923281 3.766522 9.658373 1.403105 7.717676 28 C 9.957458 4.416211 12.139254 2.424540 9.969409 29 C 9.072195 4.950324 10.880102 2.424688 8.673009 30 C 10.029403 5.215542 12.065328 2.799977 9.757811 31 C 11.259728 6.621172 13.324544 4.229256 10.837064 32 H 4.794826 4.235886 4.841729 5.688578 5.922446 33 H 3.252363 3.764120 6.105016 4.580780 3.887727 34 H 2.648849 4.459151 5.152744 5.927750 4.131731 35 H 6.298036 4.864041 5.739787 4.855322 6.446912 36 H 5.964619 5.803992 4.337256 6.372017 6.411039 37 H 6.875162 4.702332 5.954263 5.378799 7.495197 38 H 3.676528 5.578215 5.086711 5.514817 3.138914 39 H 4.574336 7.202072 3.376877 7.304541 4.135084 40 H 4.612958 8.512981 2.163377 9.950800 5.907855 41 H 5.540609 9.384136 2.145529 9.744868 5.232630 42 H 1.080805 6.891302 4.799885 8.200875 3.147107 43 H 7.560206 1.081076 9.794801 2.946591 8.434238 44 H 3.132076 8.475681 5.778776 8.555207 1.081067 45 H 9.111710 2.745393 11.316581 2.163512 9.562250 46 H 7.258014 4.022659 8.734267 2.146587 6.942359 47 H 10.845772 5.084065 13.141091 3.409975 10.917024 48 H 9.366043 5.891498 11.014410 3.410213 8.734631 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812628 6.127968 8.077157 7.506249 8.384047 33 H 5.692839 4.836612 6.776296 6.072261 6.942395 34 H 6.976412 6.361807 8.189925 7.671539 8.499660 35 H 6.175508 4.653168 7.112677 5.833080 6.969410 36 H 7.656983 6.333588 8.709464 7.566452 8.673580 37 H 6.515644 5.584477 7.613275 6.829161 7.753755 38 H 6.857549 5.123425 7.696289 6.194137 7.411255 39 H 8.699358 6.870712 9.568417 7.934346 9.231990 40 H 11.136052 10.171209 12.359095 11.493722 12.526814 41 H 11.131782 9.360252 12.045737 10.422738 11.726782 42 H 9.237773 8.468665 10.358262 9.676428 10.560775 43 H 2.933861 4.309153 4.265563 5.311131 5.296181 44 H 9.732512 8.151791 10.447829 8.987473 10.109515 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254315 3.315311 0.000000 34 H 9.860559 2.586412 1.779276 0.000000 35 H 8.209485 3.061822 4.262400 4.716026 0.000000 36 H 9.948449 2.505692 4.735634 4.530747 1.776280 37 H 9.061017 2.487798 4.900107 4.856847 1.774644 38 H 8.573003 4.032778 2.551114 3.470922 3.471071 39 H 10.371390 4.285234 4.506256 4.628190 3.475859 40 H 13.875750 4.519556 6.127139 4.669932 6.483466 41 H 12.857395 5.783724 6.574140 6.173510 5.530225 42 H 11.839566 4.719928 3.649179 2.548088 6.703195 43 H 6.631090 5.175624 4.582822 5.225085 5.926549 44 H 11.093460 6.855922 4.776514 5.183204 7.044358 45 H 4.584413 6.847278 5.922259 7.009756 6.633285 46 H 4.601479 5.550367 4.326329 5.843818 3.811773 47 H 2.671109 8.960848 7.679331 9.041084 8.128091 48 H 2.673002 8.033469 6.550649 8.193956 6.060835 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812841 0.000000 39 H 3.090800 4.641434 2.413449 0.000000 40 H 5.004392 6.210147 6.009138 4.953679 0.000000 41 H 4.483353 6.254672 4.749604 2.504938 4.301250 42 H 6.199533 7.012996 4.499668 5.237224 4.204091 43 H 6.850909 5.680138 6.555627 8.257517 9.355005 44 H 7.085540 8.241591 3.658947 4.495533 6.698030 45 H 7.966149 6.713273 7.401882 9.220410 11.195450 46 H 5.504480 4.984659 4.192093 5.839708 9.393574 47 H 9.695153 8.521309 8.735850 10.632250 13.276069 48 H 7.813706 7.251153 6.270355 7.896644 11.817912 41 42 43 44 45 41 H 0.000000 42 H 6.003683 0.000000 43 H 10.426752 7.554464 0.000000 44 H 5.441006 4.163721 9.271373 0.000000 45 H 11.588568 9.308049 2.291566 10.231720 0.000000 46 H 8.329003 7.866826 4.771078 7.348435 4.296628 47 H 13.103846 11.201899 4.726095 11.404334 2.462559 48 H 10.348267 10.060827 6.330365 8.927334 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3649393180 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3105954088 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3340 2815. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1533 430. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 2 cycles NFock= 2 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 0.000000370 -0.000000820 -0.000000619 2 9 0.000000231 -0.000000273 0.000000297 3 9 -0.000000285 0.000000900 0.000000889 4 8 -0.000000185 0.000000477 0.000000221 5 7 0.000000362 0.000000107 0.000000555 6 7 0.000000131 -0.000000137 -0.000000587 7 7 -0.000000052 0.000000149 0.000001428 8 7 0.000000082 0.000000350 0.000001660 9 7 -0.000000156 -0.000000112 -0.000001113 10 6 -0.000000022 0.000000150 0.000000219 11 6 -0.000000111 0.000000024 -0.000000342 12 6 0.000000180 -0.000000070 0.000000525 13 6 -0.000000108 0.000000309 0.000000327 14 6 -0.000000312 0.000000267 -0.000000607 15 6 -0.000000065 -0.000000376 -0.000000346 16 6 0.000000033 0.000000121 0.000000429 17 6 -0.000000263 0.000000742 0.000000544 18 6 0.000000190 -0.000000522 -0.000000570 19 6 -0.000000000 0.000000306 0.000000619 20 6 -0.000000369 0.000000934 0.000000682 21 6 0.000000651 -0.000000519 0.000001369 22 6 0.000000321 -0.000000848 -0.000000851 23 6 -0.000000234 0.000000723 0.000000684 24 6 0.000000017 -0.000000443 -0.000000803 25 6 0.000000542 0.000000105 0.000001291 26 6 0.000000026 -0.000000728 -0.000001031 27 6 -0.000000136 -0.000000111 -0.000000555 28 6 0.000000085 -0.000000712 -0.000000890 29 6 -0.000000369 0.000000005 -0.000000803 30 6 -0.000000118 -0.000000277 -0.000000958 31 6 0.000000003 -0.000000148 -0.000001087 32 1 0.000000044 -0.000000212 -0.000000312 33 1 0.000000230 -0.000000370 0.000000368 34 1 0.000000374 -0.000000474 0.000000393 35 1 -0.000000402 0.000000481 -0.000000585 36 1 -0.000000397 0.000000507 -0.000000464 37 1 -0.000000333 0.000000181 -0.000000922 38 1 -0.000000100 0.000000367 0.000000505 39 1 -0.000000404 0.000000906 0.000000469 40 1 0.000000068 0.000000136 0.000000632 41 1 -0.000000516 0.000001258 0.000000771 42 1 0.000000448 -0.000000381 0.000001249 43 1 0.000000400 -0.000001175 -0.000000882 44 1 0.000000081 0.000000584 0.000001720 45 1 0.000000316 -0.000000986 -0.000001129 46 1 -0.000000178 0.000000155 -0.000000490 47 1 0.000000226 -0.000000855 -0.000001248 48 1 -0.000000299 0.000000308 -0.000000655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001720 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000051 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 40 Trust test= 0.00D+00 RLast= 2.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00112 0.00329 0.00370 0.00477 0.00542 Eigenvalues --- 0.00811 0.01009 0.01336 0.01385 0.01518 Eigenvalues --- 0.01812 0.01862 0.01893 0.02046 0.02060 Eigenvalues --- 0.02122 0.02131 0.02159 0.02163 0.02171 Eigenvalues --- 0.02177 0.02196 0.02201 0.02210 0.02223 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02382 Eigenvalues --- 0.02468 0.02485 0.02514 0.02814 0.04002 Eigenvalues --- 0.04729 0.04953 0.05086 0.05499 0.05650 Eigenvalues --- 0.05688 0.05700 0.05905 0.06600 0.06735 Eigenvalues --- 0.07432 0.07968 0.08344 0.09212 0.12495 Eigenvalues --- 0.14675 0.15163 0.15845 0.15918 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16011 Eigenvalues --- 0.16050 0.16084 0.16222 0.16634 0.17074 Eigenvalues --- 0.17284 0.19437 0.20292 0.21861 0.22256 Eigenvalues --- 0.22690 0.22826 0.23404 0.23878 0.24072 Eigenvalues --- 0.24530 0.24716 0.24838 0.24991 0.25011 Eigenvalues --- 0.25184 0.25677 0.25869 0.26449 0.27408 Eigenvalues --- 0.28267 0.29034 0.29595 0.31696 0.31889 Eigenvalues --- 0.32851 0.33477 0.34232 0.34443 0.34459 Eigenvalues --- 0.34475 0.34640 0.34765 0.35039 0.35332 Eigenvalues --- 0.35353 0.35375 0.35438 0.35480 0.35539 Eigenvalues --- 0.35626 0.35896 0.35939 0.36070 0.36236 Eigenvalues --- 0.37162 0.41148 0.41681 0.42317 0.42795 Eigenvalues --- 0.42893 0.44720 0.45090 0.45375 0.45934 Eigenvalues --- 0.46483 0.46741 0.47031 0.47469 0.47723 Eigenvalues --- 0.48600 0.49117 0.49700 0.50199 0.52319 Eigenvalues --- 0.52835 0.53907 0.55267 0.56260 0.60682 Eigenvalues --- 0.64581 0.66073 1.26291 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.89203138D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.12241494D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006082 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 -0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59495 -0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 -0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 -0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 0.00000 0.00000 -0.00000 -0.00000 1.86151 A3 2.09060 0.00000 0.00000 0.00000 0.00000 2.09060 A4 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 -0.00000 0.00000 -0.00000 -0.00000 2.26832 A6 1.95702 -0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 0.00000 0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 -0.00000 0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 0.00000 0.00000 -0.00000 -0.00000 1.90030 A11 1.93689 -0.00000 0.00000 0.00000 0.00000 1.93689 A12 1.92264 -0.00000 0.00000 -0.00000 -0.00000 1.92264 A13 1.90726 0.00000 0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.94453 -0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 -0.00000 0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 -0.00000 0.00000 -0.00000 -0.00000 1.92505 A19 1.91038 -0.00000 0.00000 -0.00000 -0.00000 1.91038 A20 1.88470 0.00000 0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 0.00000 0.00000 0.00000 0.00000 1.90273 A23 1.88349 0.00000 0.00000 0.00000 0.00000 1.88349 A24 1.89623 -0.00000 0.00000 -0.00000 -0.00000 1.89623 A25 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90749 -0.00000 0.00000 -0.00000 -0.00000 1.90749 A27 2.14424 -0.00000 0.00000 -0.00000 -0.00000 2.14424 A28 2.10457 0.00000 0.00000 0.00000 0.00000 2.10457 A29 2.03435 0.00000 0.00000 0.00000 0.00000 2.03435 A30 1.91942 -0.00000 0.00000 0.00000 0.00000 1.91942 A31 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A32 1.92369 -0.00000 0.00000 -0.00000 -0.00000 1.92369 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89706 A35 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A38 2.17768 0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 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-0.00000 2.11025 A59 2.25088 -0.00000 0.00000 0.00000 0.00000 2.25088 A60 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 A61 2.08615 0.00000 0.00000 0.00000 0.00000 2.08615 A62 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A63 2.12607 -0.00000 0.00000 0.00000 0.00000 2.12607 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.07631 0.00000 0.00000 -0.00000 -0.00000 2.07631 A66 2.00532 -0.00000 0.00000 0.00000 0.00000 2.00532 A67 2.12209 0.00000 0.00000 -0.00000 -0.00000 2.12209 A68 2.15574 -0.00000 0.00000 -0.00000 -0.00000 2.15574 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09860 0.00000 0.00000 0.00000 0.00000 2.09860 A71 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A72 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A73 2.07171 -0.00000 0.00000 -0.00000 -0.00000 2.07171 A74 2.10427 -0.00000 0.00000 -0.00000 -0.00000 2.10427 A75 2.09013 -0.00000 0.00000 0.00000 0.00000 2.09013 A76 2.10304 0.00000 0.00000 0.00000 0.00000 2.10304 A77 2.08999 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000402 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-2.484052D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748932 -1.664390 2.622761 2 9 0 -3.555854 -0.969149 1.768327 3 9 0 -6.961807 -0.892979 -1.449302 4 8 0 -0.770953 0.251617 -1.224654 5 7 0 -2.109172 1.983780 0.749169 6 7 0 1.548948 -1.080070 0.259545 7 7 0 -1.832935 2.689725 -0.368463 8 7 0 -3.694835 3.487521 0.625690 9 7 0 8.590544 0.979954 -1.725822 10 6 0 -1.492861 -0.226074 -0.115075 11 6 0 -0.877926 -1.596621 0.293731 12 6 0 -1.355134 0.789128 1.047542 13 6 0 -2.971500 -0.419441 -0.464916 14 6 0 -0.803460 -2.546263 -0.903115 15 6 0 0.481909 -1.425981 0.908971 16 6 0 -3.932427 -0.776912 0.480836 17 6 0 -3.422344 -0.231606 -1.772450 18 6 0 2.645812 -0.977203 1.082633 19 6 0 -5.275401 -0.941802 0.182395 20 6 0 -4.759807 -0.387351 -2.124201 21 6 0 -3.227298 2.461594 1.316841 22 6 0 2.399118 -1.256203 2.404357 23 6 0 -5.667100 -0.739838 -1.134742 24 6 0 3.931038 -0.573823 0.499591 25 6 0 -2.812069 3.580254 -0.395575 26 6 0 5.129820 -0.655387 1.223784 27 6 0 3.964145 -0.089821 -0.816977 28 6 0 6.329460 -0.255599 0.656756 29 6 0 5.159010 0.311186 -1.394600 30 6 0 6.349591 0.232025 -0.658465 31 6 0 7.584893 0.644188 -1.247525 32 1 0 -1.542629 -2.019851 1.054469 33 1 0 -0.300457 1.052194 1.158505 34 1 0 -1.726039 0.385113 1.988289 35 1 0 -0.126054 -2.143072 -1.657151 36 1 0 -1.792338 -2.676682 -1.350676 37 1 0 -0.432886 -3.524740 -0.586539 38 1 0 -0.969635 1.204785 -1.298549 39 1 0 -2.689629 0.037823 -2.525140 40 1 0 -5.988798 -1.215315 0.951074 41 1 0 -5.101271 -0.239653 -3.142962 42 1 0 -3.649767 2.040180 2.217990 43 1 0 3.081130 -1.233115 3.242840 44 1 0 -2.880789 4.322628 -1.178432 45 1 0 5.131345 -1.046859 2.236337 46 1 0 3.035175 -0.032258 -1.374434 47 1 0 7.254485 -0.322732 1.220414 48 1 0 5.179415 0.687919 -2.412302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443489 0.000000 3 F 8.753985 4.686091 0.000000 4 O 4.558918 4.266600 6.299781 0.000000 5 N 4.998825 3.442581 6.054509 2.947406 0.000000 6 N 2.562469 5.324258 8.682632 3.059114 4.796744 7 N 5.879776 4.574022 6.348961 2.793786 1.350469 8 N 7.090666 4.602917 5.845296 4.737503 2.188791 9 N 9.348455 12.788396 15.667162 9.403152 11.028018 10 C 3.819703 2.890553 5.668712 1.407305 2.451574 11 C 2.841766 3.120809 6.367644 2.394352 3.813485 12 C 3.595575 2.907617 6.363843 2.406878 1.443882 13 C 4.992521 2.372978 4.137125 2.422793 2.827204 14 C 3.952141 4.147235 6.399758 2.816483 4.995620 15 C 1.750775 4.153398 7.826522 2.989374 4.285524 16 C 5.224038 1.355136 3.593890 3.736508 3.319290 17 C 6.226579 3.619239 3.615195 2.750175 3.604292 18 C 2.538183 6.239463 9.936002 4.302076 5.611462 19 C 6.539885 2.339395 2.347080 4.867657 4.348019 20 C 7.383134 4.115794 2.357955 4.138649 4.572131 21 C 5.877038 3.475887 5.731603 4.168552 1.341924 22 C 1.713894 5.995717 10.129637 5.049020 5.793257 23 C 7.492602 3.596909 1.341143 4.996331 4.860666 24 C 3.977812 7.603915 11.070416 5.075736 6.564127 25 C 7.021208 5.092421 6.191969 3.991660 2.086440 26 C 4.708227 8.708381 12.385850 6.452645 7.719681 27 C 4.964742 8.000462 10.973665 4.764865 6.605893 28 C 6.082119 9.973173 13.472175 7.362937 8.731202 29 C 6.284177 9.359072 12.180608 5.932697 7.760142 30 C 6.762412 10.268884 13.382241 7.143045 8.752186 31 C 8.187736 11.653946 14.629083 8.365094 9.987803 32 H 2.799490 2.380471 6.075047 3.308996 4.055027 33 H 3.259616 3.880118 7.413362 2.557682 2.075297 34 H 3.275439 2.287058 6.392482 3.354552 2.058627 35 H 4.394586 4.987537 6.952227 2.517436 5.172432 36 H 4.824001 3.969110 5.469436 3.103876 5.121489 37 H 3.893225 4.672191 7.092061 3.844783 5.910825 38 H 5.153863 4.562920 6.350548 0.976454 2.469520 39 H 6.420445 4.494240 4.502813 2.327722 3.852893 40 H 6.956523 2.578317 2.610067 5.840513 5.032541 41 H 8.336564 5.200119 2.599407 4.761607 5.389341 42 H 5.765087 3.044188 5.746483 4.830976 2.129330 43 H 2.451457 6.803927 11.090197 6.082884 6.595911 44 H 7.966701 6.094424 6.628019 4.585485 3.127498 45 H 4.442546 8.700144 12.643257 6.964311 7.988838 46 H 4.885523 7.361819 10.034247 3.819638 5.919326 47 H 6.788877 10.843500 14.476033 8.409274 9.655058 48 H 7.107348 9.824890 12.281526 6.083399 8.049700 6 7 8 9 10 6 N 0.000000 7 N 5.103222 0.000000 8 N 6.963778 2.256432 0.000000 9 N 7.600622 10.649632 12.757274 0.000000 10 C 3.181548 2.946479 4.380435 10.282221 0.000000 11 C 2.481473 4.441092 5.821827 10.018446 1.556813 12 C 3.542391 2.417774 3.596315 10.326881 1.549607 13 C 4.625551 3.312483 4.120314 11.714480 1.531716 14 C 3.005881 5.362951 6.863224 10.067689 2.545498 15 C 1.296141 4.891766 6.455071 8.858929 2.527482 16 C 5.494210 4.140863 4.273503 12.836695 2.570995 17 C 5.437153 3.609928 4.433648 12.073920 2.543586 18 C 1.375197 5.967513 7.768292 6.859863 4.373479 19 C 6.826185 5.034084 4.723727 14.127946 3.861134 20 C 6.779564 4.595388 4.869364 13.426098 3.838689 21 C 6.039353 2.199213 1.322425 12.292861 3.504599 22 C 2.313879 6.416319 7.924824 7.771263 4.749338 23 C 7.357387 5.200953 4.985932 14.373152 4.327580 24 C 2.447093 6.680393 8.640854 5.392372 5.469682 25 C 6.416094 1.323813 1.353091 11.770756 4.038208 26 C 3.732661 7.887013 9.767084 4.832300 6.770285 27 C 2.823592 6.444624 8.575467 4.834665 5.503649 28 C 4.867323 8.737889 10.700392 3.509382 7.860363 29 C 4.207653 7.456387 9.620875 3.511749 6.795089 30 C 5.060683 8.548574 10.636625 2.592397 7.874591 31 C 6.455770 9.677420 11.782433 1.163117 9.189419 32 H 3.327603 4.928399 5.928489 10.927490 2.141949 33 H 2.962260 2.713231 4.211473 9.347431 2.162823 34 H 3.982569 3.298021 3.918899 10.980908 2.202740 35 H 2.758500 5.284892 7.046356 9.259432 2.814435 36 H 4.038089 5.455705 6.747067 11.014352 2.760774 37 H 3.258824 6.373952 7.828257 10.149508 3.496716 38 H 3.740518 1.953304 4.042313 9.572363 1.929180 39 H 5.193235 3.523885 4.778973 11.347636 2.703759 40 H 7.570609 5.853350 5.242596 14.984732 4.725327 41 H 7.517231 5.192410 5.483852 13.818883 4.710510 42 H 6.371664 3.226844 2.152265 12.903602 3.902735 43 H 3.357239 7.251084 8.663000 7.742023 5.762908 44 H 7.132986 2.102480 2.148239 11.960961 4.873168 45 H 4.091746 8.321553 10.052673 5.636730 7.076930 46 H 2.444723 5.667421 7.853812 5.657753 4.703899 47 H 5.835237 9.704670 11.608588 3.487456 8.849234 48 H 4.841988 7.573478 9.788742 3.491753 7.115610 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903107 3.068516 0.000000 15 C 1.502261 2.881083 3.850549 2.488144 0.000000 16 C 3.168108 3.068563 1.394853 3.851799 4.482293 17 C 3.550554 3.642473 1.395774 3.601657 4.884644 18 C 3.663710 4.373640 5.853222 4.278157 2.216763 19 C 4.447355 4.371852 2.449455 4.873487 5.823140 20 C 4.730510 4.799568 2.439733 4.669543 6.144467 21 C 4.799522 2.524809 3.397124 5.990144 5.388674 22 C 3.912754 4.485392 6.146254 4.781228 2.437354 23 C 5.070582 5.068841 2.795994 5.193440 6.515971 24 C 4.920836 5.486484 6.971308 5.317290 3.576347 25 C 5.569208 3.463471 4.003471 6.467327 6.133068 26 C 6.151742 6.646225 8.278814 6.580496 4.721864 27 C 5.191317 5.704710 6.952393 5.363915 4.109768 28 C 7.340064 7.765125 9.369784 7.652378 5.968858 29 C 6.552464 6.973275 8.216041 6.630055 5.495404 30 C 7.515824 7.910980 9.345833 7.677556 6.295675 31 C 8.889094 9.231058 10.638666 8.981206 7.706391 32 H 1.095297 2.815238 2.628976 2.157687 2.114854 33 H 2.845615 1.092639 3.454805 4.177581 2.610693 34 H 2.741914 1.088946 2.866479 4.219519 3.052871 35 H 2.160987 4.174183 3.533963 1.090877 2.732915 36 H 2.169506 4.237267 2.696318 1.093251 3.441287 37 H 2.165775 4.704277 4.012759 1.093144 2.734628 38 H 3.223606 2.413612 2.709338 3.775492 3.728412 39 H 3.728232 3.887080 2.129099 3.586935 4.898418 40 H 5.167060 5.049548 3.426738 5.665436 6.474272 41 H 5.611494 5.714215 3.426394 5.367359 6.999817 42 H 4.961068 2.863638 3.702400 6.235240 5.549644 43 H 4.950101 5.346891 7.144498 5.831238 3.498584 44 H 6.419987 4.446145 4.796305 7.181417 6.979362 45 H 6.339345 6.845327 8.564259 6.879410 4.850040 46 H 4.532369 5.080892 6.087469 4.612753 3.698050 47 H 8.283576 8.682837 10.364384 8.624613 6.868911 48 H 7.016632 7.394667 8.453164 6.966518 6.129110 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608745 6.747587 0.000000 19 C 1.385581 2.785608 7.972283 0.000000 20 C 2.760894 1.391687 8.091656 2.427681 0.000000 21 C 3.418192 4.103059 6.809816 4.130956 4.722906 22 C 6.634615 7.237744 1.373191 7.995887 8.515454 23 C 2.370772 2.388284 8.606835 1.388909 1.387969 24 C 7.866110 7.703993 1.467808 9.219248 9.080189 25 C 4.583470 4.098597 7.262505 5.181799 4.745916 26 C 9.093462 9.071743 2.508741 10.461125 10.444403 27 C 8.031953 7.449380 2.476685 9.332407 8.826364 28 C 10.276626 10.049841 3.777744 11.634805 11.433412 29 C 9.346414 8.606802 3.756700 10.627033 9.970115 30 C 10.394030 9.846148 4.267509 11.714322 11.222777 31 C 11.732665 11.054494 5.696759 13.036379 12.418706 32 H 2.754103 3.837006 4.316358 3.981995 4.808246 33 H 4.122629 4.470438 3.578368 5.447832 5.721385 34 H 2.913909 4.171445 4.667890 4.197610 5.168465 35 H 4.574479 3.812155 4.068035 5.598460 4.977184 36 H 3.397579 2.968705 5.339138 4.182325 3.826911 37 H 4.575657 4.603040 4.330642 5.541911 5.561462 38 H 3.983902 2.881594 4.847944 5.033949 4.193090 39 H 3.353242 1.084438 6.520218 3.869964 2.151083 40 H 2.154526 3.869360 8.638895 1.083796 3.413687 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321688 4.597428 7.073044 3.959615 5.097031 43 H 7.551607 8.273532 2.218442 8.904088 9.539430 44 H 5.464835 4.624628 7.983980 5.941400 5.158400 45 H 9.236158 9.481593 2.741124 10.608019 10.829780 46 H 7.248726 6.472845 2.661147 8.503920 7.839004 47 H 11.220528 11.088743 4.656950 12.588041 12.471320 48 H 9.671693 8.674399 4.626700 10.894568 10.001367 21 22 23 24 25 21 C 0.000000 22 C 6.830905 0.000000 23 C 4.712968 8.823590 0.000000 24 C 7.818147 2.537825 9.737703 0.000000 25 C 2.087147 7.641165 5.230752 7.970393 0.000000 26 C 8.919957 3.035040 11.051844 1.402920 9.145303 27 C 7.923367 3.766531 9.658384 1.403105 7.717779 28 C 9.957433 4.416210 12.139251 2.424540 9.969389 29 C 9.072283 4.950333 10.880112 2.424689 8.673117 30 C 10.029437 5.215548 12.065331 2.799979 9.757856 31 C 11.259769 6.621178 13.324548 4.229258 10.837118 32 H 4.794820 4.235886 4.841729 5.688578 5.922439 33 H 3.252364 3.764114 6.105016 4.580792 3.887730 34 H 2.648847 4.459143 5.152748 5.927757 4.131730 35 H 6.298039 4.864040 5.739789 4.855314 6.446915 36 H 5.964615 5.803993 4.337255 6.372012 6.411031 37 H 6.875157 4.702336 5.954260 5.378793 7.495193 38 H 3.676531 5.578214 5.086705 5.514830 3.138914 39 H 4.574339 7.202069 3.376877 7.304543 4.135076 40 H 4.612953 8.512981 2.163376 9.950804 5.907838 41 H 5.540610 9.384133 2.145529 9.744868 5.232616 42 H 1.080805 6.891291 4.799891 8.200885 3.147107 43 H 7.560199 1.081076 9.794798 2.946596 8.434238 44 H 3.132076 8.475680 5.778754 8.555231 1.081067 45 H 9.111620 2.745382 11.316575 2.163513 9.562163 46 H 7.258156 4.022670 8.734284 2.146586 6.942526 47 H 10.845715 5.084061 13.141085 3.409975 10.916970 48 H 9.366176 5.891508 11.014425 3.410214 8.734793 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412095 2.412273 1.402850 1.402014 0.000000 31 C 3.718017 3.719403 2.451941 2.453045 1.429280 32 H 6.812636 6.127960 8.077162 7.506240 8.384046 33 H 5.692803 4.836690 6.776274 6.072333 6.942420 34 H 6.976382 6.361861 8.189906 7.671591 8.499679 35 H 6.175532 4.653113 7.112691 5.833028 6.969392 36 H 7.657006 6.333544 8.709479 7.566408 8.673565 37 H 6.515685 5.584411 7.613303 6.829099 7.753737 38 H 6.857532 5.123485 7.696280 6.194194 7.411277 39 H 8.699354 6.870723 9.568413 7.934355 9.231993 40 H 11.136047 10.171225 12.359092 11.493738 12.526821 41 H 11.131780 9.360258 12.045734 10.422742 11.726783 42 H 9.237731 8.468742 10.358235 9.676507 10.560804 43 H 2.933852 4.309171 4.265562 5.311149 5.296192 44 H 9.732478 8.151900 10.447811 8.987589 10.109565 45 H 1.085595 3.406025 2.134631 3.876694 3.391098 46 H 3.395079 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783044 0.000000 33 H 8.254344 3.315310 0.000000 34 H 9.860582 2.586410 1.779276 0.000000 35 H 8.209465 3.061822 4.262401 4.716027 0.000000 36 H 9.948431 2.505693 4.735633 4.530748 1.776280 37 H 9.060996 2.487796 4.900107 4.856845 1.774644 38 H 8.573029 4.032777 2.551117 3.470924 3.471076 39 H 10.371393 4.285234 4.506255 4.628192 3.475864 40 H 13.875759 4.519556 6.127140 4.669936 6.483467 41 H 12.857395 5.783723 6.574139 6.173513 5.530228 42 H 11.839602 4.719923 3.649178 2.548085 6.703199 43 H 6.631103 5.175623 4.582818 5.225077 5.926547 44 H 11.093520 6.855914 4.776518 5.183203 7.044360 45 H 4.584412 6.847296 5.922181 7.009693 6.633338 46 H 4.601480 5.550351 4.326461 5.843909 3.811671 47 H 2.671109 8.960858 7.679284 9.041045 8.128122 48 H 2.673002 8.033455 6.550753 8.194034 6.060756 36 37 38 39 40 36 H 0.000000 37 H 1.775167 0.000000 38 H 3.968040 4.812843 0.000000 39 H 3.090799 4.641435 2.413443 0.000000 40 H 5.004390 6.210142 6.009133 4.953679 0.000000 41 H 4.483351 6.254671 4.749597 2.504937 4.301250 42 H 6.199533 7.012991 4.499671 5.237231 4.204093 43 H 6.850909 5.680140 6.555628 8.257514 9.355004 44 H 7.085530 8.241586 3.658946 4.495522 6.698009 45 H 7.966202 6.713359 7.401843 9.220404 11.195439 46 H 5.504401 4.984542 4.192200 5.839728 9.393599 47 H 9.695184 8.521362 8.735824 10.632243 13.276061 48 H 7.813638 7.251057 6.270440 7.896659 11.817935 41 42 43 44 45 41 H 0.000000 42 H 6.003691 0.000000 43 H 10.426750 7.554452 0.000000 44 H 5.440986 4.163721 9.271375 0.000000 45 H 11.588566 9.307958 2.291533 10.231634 0.000000 46 H 8.329013 7.866954 4.771099 7.348611 4.296628 47 H 13.103841 11.201840 4.726087 11.404280 2.462556 48 H 10.348273 10.060948 6.330387 8.927510 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864664 0.0631278 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3648126078 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3104686947 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= -0.000000 -0.000003 -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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3296. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3296. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1332 231. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 4 cycles NFock= 4 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 0.000000211 -0.000000885 -0.000000316 2 9 0.000000177 -0.000000277 0.000000448 3 9 -0.000000408 0.000000891 0.000000811 4 8 -0.000000269 0.000000134 0.000000156 5 7 0.000000011 -0.000000487 0.000001578 6 7 -0.000000553 -0.000000483 -0.000000274 7 7 0.000000160 0.000000185 0.000000637 8 7 0.000000813 -0.000000478 0.000001324 9 7 -0.000000494 -0.000000241 -0.000000937 10 6 -0.000000083 0.000000259 0.000000169 11 6 0.000000283 -0.000000414 -0.000000187 12 6 0.000000419 -0.000000433 0.000000272 13 6 -0.000000107 0.000000312 0.000000557 14 6 -0.000000420 0.000000457 -0.000000449 15 6 0.000000410 0.000000027 -0.000001104 16 6 0.000000241 0.000000209 0.000000300 17 6 -0.000000358 0.000000766 0.000000369 18 6 0.000000095 -0.000000448 -0.000000859 19 6 -0.000000328 0.000000309 0.000000389 20 6 -0.000000321 0.000000960 0.000000585 21 6 0.000000266 0.000000419 0.000001095 22 6 0.000000199 -0.000000937 -0.000000593 23 6 -0.000000017 0.000000689 0.000001035 24 6 0.000000086 -0.000000447 -0.000000791 25 6 -0.000000182 0.000001002 0.000001820 26 6 0.000000423 -0.000000684 -0.000001028 27 6 -0.000000102 0.000000032 -0.000000756 28 6 0.000000034 -0.000000598 -0.000001400 29 6 -0.000000018 0.000000051 -0.000000637 30 6 -0.000000186 -0.000000378 -0.000000726 31 6 0.000000101 -0.000000062 -0.000001192 32 1 0.000000032 -0.000000223 -0.000000305 33 1 0.000000338 -0.000000179 0.000000402 34 1 0.000000304 -0.000000470 0.000000410 35 1 -0.000000402 0.000000477 -0.000000593 36 1 -0.000000397 0.000000482 -0.000000475 37 1 -0.000000316 0.000000193 -0.000000998 38 1 -0.000000054 0.000000562 0.000000604 39 1 -0.000000373 0.000000913 0.000000450 40 1 0.000000158 0.000000139 0.000000689 41 1 -0.000000511 0.000001254 0.000000776 42 1 0.000000575 -0.000000431 0.000001085 43 1 0.000000606 -0.000001117 -0.000000737 44 1 0.000000132 0.000000452 0.000001788 45 1 0.000000290 -0.000001132 -0.000001034 46 1 -0.000000259 0.000000208 -0.000000522 47 1 0.000000154 -0.000000927 -0.000001228 48 1 -0.000000364 0.000000350 -0.000000609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001820 RMS 0.000000621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000536 RMS 0.000000111 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 41 DE= 5.41D-11 DEPred=-2.48D-11 R=-2.18D+00 Trust test=-2.18D+00 RLast= 2.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00148 0.00302 0.00369 0.00447 0.00543 Eigenvalues --- 0.00816 0.01009 0.01304 0.01390 0.01518 Eigenvalues --- 0.01813 0.01864 0.01895 0.02046 0.02060 Eigenvalues --- 0.02122 0.02131 0.02158 0.02163 0.02172 Eigenvalues --- 0.02177 0.02196 0.02201 0.02210 0.02223 Eigenvalues --- 0.02239 0.02244 0.02255 0.02264 0.02393 Eigenvalues --- 0.02467 0.02486 0.02514 0.02815 0.04002 Eigenvalues --- 0.04729 0.04953 0.05078 0.05482 0.05647 Eigenvalues --- 0.05682 0.05700 0.05901 0.06583 0.06743 Eigenvalues --- 0.07429 0.07964 0.08333 0.09215 0.12484 Eigenvalues --- 0.14647 0.15184 0.15828 0.15910 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16011 Eigenvalues --- 0.16054 0.16082 0.16200 0.16634 0.17060 Eigenvalues --- 0.17284 0.19454 0.20312 0.21838 0.22252 Eigenvalues --- 0.22673 0.22810 0.23381 0.23896 0.24044 Eigenvalues --- 0.24515 0.24690 0.24834 0.24995 0.25014 Eigenvalues --- 0.25184 0.25661 0.25866 0.26452 0.27407 Eigenvalues --- 0.28279 0.29033 0.29596 0.31653 0.31909 Eigenvalues --- 0.32849 0.33452 0.34246 0.34433 0.34453 Eigenvalues --- 0.34475 0.34640 0.34758 0.35036 0.35328 Eigenvalues --- 0.35348 0.35373 0.35438 0.35481 0.35541 Eigenvalues --- 0.35635 0.35898 0.35939 0.36041 0.36207 Eigenvalues --- 0.37155 0.41142 0.41708 0.42316 0.42810 Eigenvalues --- 0.42882 0.44721 0.44944 0.45357 0.45929 Eigenvalues --- 0.46477 0.46684 0.47040 0.47466 0.47722 Eigenvalues --- 0.48601 0.49117 0.49714 0.50184 0.52296 Eigenvalues --- 0.52821 0.53869 0.55206 0.56260 0.60638 Eigenvalues --- 0.64570 0.65949 1.26254 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.49106856D-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: 0.31242 0.68758 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 0.00000 -0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 -0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 -0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 -0.00000 0.00000 2.50164 R13 2.49902 -0.00000 -0.00000 0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 -0.00000 0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 -0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 -0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 -0.00000 -0.00000 0.00000 0.00000 2.89452 R19 2.89061 -0.00000 -0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 -0.00000 -0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 0.00000 0.00000 -0.00000 0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 -0.00000 -0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 -0.00000 -0.00000 0.00000 -0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 -0.00000 -0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 3.13963 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D117 -0.00189 -0.00000 -0.00000 -0.00000 -0.00000 -0.00189 D118 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D119 3.13305 -0.00000 -0.00000 0.00000 -0.00000 3.13304 D120 -0.00560 -0.00000 -0.00000 0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 -0.00000 0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-6.078239D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664388 2.622769 2 9 0 -3.555855 -0.969138 1.768334 3 9 0 -6.961810 -0.892988 -1.449292 4 8 0 -0.770954 0.251598 -1.224661 5 7 0 -2.109166 1.983783 0.749148 6 7 0 1.548945 -1.080074 0.259549 7 7 0 -1.832921 2.689719 -0.368488 8 7 0 -3.694815 3.487536 0.625657 9 7 0 8.590534 0.979986 -1.725810 10 6 0 -1.492862 -0.226082 -0.115075 11 6 0 -0.877928 -1.596626 0.293742 12 6 0 -1.355132 0.789130 1.047532 13 6 0 -2.971501 -0.419449 -0.464914 14 6 0 -0.803465 -2.546277 -0.903097 15 6 0 0.481908 -1.425983 0.908979 16 6 0 -3.932428 -0.776911 0.480843 17 6 0 -3.422347 -0.231623 -1.772449 18 6 0 2.645811 -0.977206 1.082636 19 6 0 -5.275402 -0.941800 0.182404 20 6 0 -4.759810 -0.387369 -2.124197 21 6 0 -3.227287 2.461610 1.316815 22 6 0 2.399120 -1.256202 2.404361 23 6 0 -5.667103 -0.739846 -1.134734 24 6 0 3.931035 -0.573823 0.499592 25 6 0 -2.812047 3.580257 -0.395606 26 6 0 5.129828 -0.655457 1.223759 27 6 0 3.964129 -0.089745 -0.816948 28 6 0 6.329467 -0.255661 0.656733 29 6 0 5.158992 0.311271 -1.394568 30 6 0 6.349584 0.232041 -0.658459 31 6 0 7.584885 0.644213 -1.247516 32 1 0 -1.542631 -2.019850 1.054483 33 1 0 -0.300455 1.052195 1.158495 34 1 0 -1.726041 0.385125 1.988282 35 1 0 -0.126062 -2.143091 -1.657139 36 1 0 -1.792344 -2.676701 -1.350654 37 1 0 -0.432889 -3.524752 -0.586516 38 1 0 -0.969629 1.204767 -1.298560 39 1 0 -2.689632 0.037799 -2.525141 40 1 0 -5.988799 -1.215306 0.951086 41 1 0 -5.101274 -0.239678 -3.142959 42 1 0 -3.649762 2.040205 2.217965 43 1 0 3.081134 -1.233106 3.242842 44 1 0 -2.880760 4.322627 -1.178468 45 1 0 5.131362 -1.046996 2.236287 46 1 0 3.035151 -0.032130 -1.374386 47 1 0 7.254501 -0.322850 1.220370 48 1 0 5.179388 0.688064 -2.412248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443493 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558923 4.266601 6.299780 0.000000 5 N 4.998834 3.442585 6.054511 2.947405 0.000000 6 N 2.562469 5.324257 8.682631 3.059111 4.796739 7 N 5.879783 4.574030 6.348970 2.793786 1.350469 8 N 7.090676 4.602930 5.845311 4.737503 2.188791 9 N 9.348452 12.788389 15.667160 9.403147 11.027992 10 C 3.819707 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120810 6.367645 2.394352 3.813486 12 C 3.595583 2.907618 6.363842 2.406878 1.443882 13 C 4.992524 2.372978 4.137125 2.422793 2.827205 14 C 3.952139 4.147236 6.399758 2.816481 4.995620 15 C 1.750776 4.153399 7.826523 2.989374 4.285523 16 C 5.224041 1.355136 3.593891 3.736507 3.319293 17 C 6.226582 3.619240 3.615195 2.750174 3.604291 18 C 2.538183 6.239463 9.936002 4.302076 5.611459 19 C 6.539888 2.339395 2.347080 4.867657 4.348022 20 C 7.383137 4.115795 2.357955 4.138648 4.572131 21 C 5.877049 3.475897 5.731608 4.168552 1.341924 22 C 1.713894 5.995720 10.129639 5.049023 5.793262 23 C 7.492605 3.596909 1.341143 4.996330 4.860667 24 C 3.977812 7.603913 11.070415 5.075734 6.564119 25 C 7.021216 5.092434 6.191987 3.991661 2.086440 26 C 4.708228 8.708389 12.385852 6.452654 7.719707 27 C 4.964739 8.000448 10.973659 4.764846 6.605837 28 C 6.082118 9.973178 13.472178 7.362943 8.731218 29 C 6.284175 9.359058 12.180603 5.932680 7.760086 30 C 6.762410 10.268879 13.382239 7.143041 8.752166 31 C 8.187733 11.653940 14.629081 8.365089 9.987779 32 H 2.799489 2.380472 6.075048 3.308996 4.055030 33 H 3.259622 3.880118 7.413362 2.557686 2.075297 34 H 3.275450 2.287056 6.392478 3.354552 2.058627 35 H 4.394586 4.987536 6.952224 2.517431 5.172428 36 H 4.823998 3.969109 5.469437 3.103876 5.121490 37 H 3.893221 4.672194 7.092065 3.844780 5.910826 38 H 5.153865 4.562923 6.350554 0.976454 2.469518 39 H 6.420448 4.494241 4.502813 2.327721 3.852890 40 H 6.956524 2.578315 2.610068 5.840512 5.032544 41 H 8.336567 5.200119 2.599406 4.761606 5.389340 42 H 5.765101 3.044196 5.746482 4.830975 2.129330 43 H 2.451459 6.803930 11.090199 6.082886 6.595915 44 H 7.966707 6.094438 6.628042 4.585487 3.127499 45 H 4.442547 8.700160 12.643260 6.964327 7.988895 46 H 4.885520 7.361795 10.034237 3.819601 5.919231 47 H 6.788877 10.843511 14.476037 8.409286 9.655095 48 H 7.107345 9.824869 12.281518 6.083374 8.049616 6 7 8 9 10 6 N 0.000000 7 N 5.103213 0.000000 8 N 6.963771 2.256432 0.000000 9 N 7.600624 10.649598 12.757234 0.000000 10 C 3.181546 2.946481 4.380438 10.282215 0.000000 11 C 2.481473 4.441094 5.821832 10.018448 1.556813 12 C 3.542387 2.417774 3.596316 10.326865 1.549607 13 C 4.625549 3.312489 4.120322 11.714476 1.531716 14 C 3.005883 5.362951 6.863228 10.067702 2.545497 15 C 1.296140 4.891764 6.455072 8.858929 2.527482 16 C 5.494208 4.140871 4.273516 12.836689 2.570995 17 C 5.437152 3.609933 4.433655 12.073917 2.543586 18 C 1.375197 5.967507 7.768287 6.859862 4.373478 19 C 6.826184 5.034093 4.723743 14.127942 3.861135 20 C 6.779563 4.595395 4.869374 13.426096 3.838689 21 C 6.039348 2.199213 1.322425 12.292831 3.504601 22 C 2.313879 6.416320 7.924827 7.771259 4.749340 23 C 7.357386 5.200961 4.985946 14.373149 4.327580 24 C 2.447093 6.680379 8.640840 5.392371 5.469680 25 C 6.416086 1.323813 1.353091 11.770714 4.038213 26 C 3.732656 7.887036 9.767110 4.832300 6.770292 27 C 2.823599 6.444558 8.575399 4.834665 5.503631 28 C 4.867320 8.737902 10.700408 3.509382 7.860368 29 C 4.207658 7.456320 9.620804 3.511749 6.795073 30 C 5.060684 8.548547 10.636595 2.592397 7.874585 31 C 6.455771 9.677389 11.782397 1.163117 9.189413 32 H 3.327603 4.928403 5.928498 10.927492 2.141950 33 H 2.962255 2.713230 4.211470 9.347413 2.162824 34 H 3.982569 3.298021 3.918900 10.980895 2.202739 35 H 2.758504 5.284888 7.046355 9.259448 2.814432 36 H 4.038092 5.455709 6.747075 11.014366 2.760775 37 H 3.258825 6.373953 7.828264 10.149523 3.496716 38 H 3.740510 1.953302 4.042312 9.572345 1.929180 39 H 5.193233 3.523888 4.778976 11.347634 2.703758 40 H 7.570607 5.853360 5.242613 14.984727 4.725327 41 H 7.517230 5.192416 5.483860 13.818883 4.710510 42 H 6.371662 3.226844 2.152265 12.903576 3.902737 43 H 3.357239 7.251082 8.663002 7.742014 5.762911 44 H 7.132977 2.102480 2.148238 11.960913 4.873173 45 H 4.091736 8.321606 10.052737 5.636731 7.076945 46 H 2.444737 5.667311 7.853703 5.657753 4.703868 47 H 5.835232 9.704704 11.608628 3.487455 8.849244 48 H 4.841996 7.573378 9.788635 3.491753 7.115587 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529643 3.903106 3.068515 0.000000 15 C 1.502261 2.881083 3.850549 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851799 4.482293 17 C 3.550555 3.642472 1.395775 3.601657 4.884644 18 C 3.663710 4.373640 5.853221 4.278157 2.216762 19 C 4.447356 4.371851 2.449456 4.873488 5.823140 20 C 4.730511 4.799567 2.439733 4.669543 6.144467 21 C 4.799526 2.524810 3.397129 5.990147 5.388676 22 C 3.912754 4.485397 6.146256 4.781227 2.437355 23 C 5.070583 5.068840 2.795994 5.193440 6.515971 24 C 4.920836 5.486479 6.971306 5.317294 3.576347 25 C 5.569213 3.463471 4.003483 6.467331 6.133067 26 C 6.151736 6.646247 8.278819 6.580478 4.721860 27 C 5.191323 5.704669 6.952381 5.363947 4.109771 28 C 7.340060 7.765139 9.369788 7.652366 5.968855 29 C 6.552470 6.973236 8.216029 6.630085 5.495407 30 C 7.515825 7.910968 9.345829 7.677566 6.295675 31 C 8.889096 9.231043 10.638662 8.981218 7.706391 32 H 1.095297 2.815239 2.628977 2.157687 2.114854 33 H 2.845615 1.092639 3.454805 4.177582 2.610692 34 H 2.741915 1.088946 2.866475 4.219519 3.052874 35 H 2.160986 4.174180 3.533960 1.090877 2.732916 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709342 3.775491 3.728408 39 H 3.728233 3.887079 2.129099 3.586935 4.898418 40 H 5.167060 5.049548 3.426738 5.665436 6.474272 41 H 5.611495 5.714214 3.426394 5.367359 6.999817 42 H 4.961072 2.863639 3.702401 6.235243 5.549648 43 H 4.950101 5.346895 7.144500 5.831238 3.498585 44 H 6.419992 4.446146 4.796319 7.181423 6.979361 45 H 6.339333 6.845371 8.564269 6.879372 4.850032 46 H 4.532381 5.080820 6.087448 4.612811 3.698057 47 H 8.283570 8.682866 10.364392 8.624590 6.868907 48 H 7.016642 7.394609 8.453146 6.966565 6.129116 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608744 6.747587 0.000000 19 C 1.385581 2.785608 7.972283 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418200 4.103060 6.809815 4.130964 4.722909 22 C 6.634617 7.237746 1.373191 7.995889 8.515456 23 C 2.370772 2.388284 8.606835 1.388909 1.387969 24 C 7.866108 7.703992 1.467808 9.219247 9.080188 25 C 4.583484 4.098608 7.262498 5.181816 4.745931 26 C 9.093468 9.071746 2.508740 10.461130 10.444406 27 C 8.031940 7.449371 2.476685 9.332397 8.826357 28 C 10.276630 10.049844 3.777743 11.634808 11.433415 29 C 9.346402 8.606794 3.756700 10.627023 9.970110 30 C 10.394025 9.846146 4.267508 11.714319 11.222775 31 C 11.732660 11.054491 5.696758 13.036376 12.418704 32 H 2.754104 3.837008 4.316358 3.981997 4.808247 33 H 4.122629 4.470439 3.578366 5.447832 5.721386 34 H 2.913906 4.171442 4.667893 4.197606 5.168461 35 H 4.574477 3.812152 4.068038 5.598458 4.977180 36 H 3.397579 2.968707 5.339139 4.182325 3.826913 37 H 4.575660 4.603041 4.330641 5.541914 5.561464 38 H 3.983905 2.881599 4.847938 5.033954 4.193095 39 H 3.353242 1.084438 6.520218 3.869964 2.151084 40 H 2.154526 3.869361 8.638893 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321691 4.597426 7.073046 3.959618 5.097028 43 H 7.551609 8.273534 2.218441 8.904091 9.539432 44 H 5.464851 4.624643 7.983972 5.941420 5.158419 45 H 9.236169 9.481599 2.741121 10.608028 10.829783 46 H 7.248705 6.472830 2.661148 8.503904 7.838993 47 H 11.220537 11.088749 4.656949 12.588048 12.471325 48 H 9.671675 8.674387 4.626699 10.894554 10.001358 21 22 23 24 25 21 C 0.000000 22 C 6.830911 0.000000 23 C 4.712973 8.823592 0.000000 24 C 7.818138 2.537824 9.737702 0.000000 25 C 2.087147 7.641166 5.230769 7.970377 0.000000 26 C 8.919986 3.035042 11.051847 1.402920 9.145327 27 C 7.923309 3.766525 9.658377 1.403105 7.717707 28 C 9.957451 4.416210 12.139253 2.424540 9.969401 29 C 9.072224 4.950327 10.880106 2.424689 8.673042 30 C 10.029414 5.215544 12.065329 2.799978 9.757824 31 C 11.259742 6.621174 13.324545 4.229257 10.837079 32 H 4.794827 4.235886 4.841730 5.688578 5.922446 33 H 3.252363 3.764118 6.105016 4.580786 3.887727 34 H 2.648849 4.459151 5.152743 5.927755 4.131731 35 H 6.298037 4.864041 5.739786 4.855319 6.446913 36 H 5.964620 5.803992 4.337255 6.372015 6.411040 37 H 6.875163 4.702333 5.954262 5.378796 7.495198 38 H 3.676529 5.578213 5.086710 5.514820 3.138914 39 H 4.574338 7.202071 3.376877 7.304541 4.135083 40 H 4.612962 8.512982 2.163377 9.950802 5.907856 41 H 5.540611 9.384135 2.145529 9.744868 5.232629 42 H 1.080805 6.891300 4.799890 8.200880 3.147107 43 H 7.560204 1.081076 9.794801 2.946592 8.434237 44 H 3.132077 8.475679 5.778776 8.555213 1.081067 45 H 9.111683 2.745390 11.316580 2.163512 9.562221 46 H 7.258059 4.022663 8.734272 2.146586 6.942411 47 H 10.845755 5.084064 13.141090 3.409975 10.917005 48 H 9.366086 5.891501 11.014414 3.410213 8.734681 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718017 3.719403 2.451940 2.453045 1.429280 32 H 6.812630 6.127966 8.077159 7.506246 8.384047 33 H 5.692830 4.836639 6.776291 6.072287 6.942406 34 H 6.976406 6.361827 8.189922 7.671558 8.499670 35 H 6.175516 4.653150 7.112682 5.833064 6.969404 36 H 7.656990 6.333574 8.709469 7.566438 8.673575 37 H 6.515655 5.584455 7.613283 6.829140 7.753748 38 H 6.857543 5.123444 7.696286 6.194154 7.411262 39 H 8.699357 6.870715 9.568416 7.934348 9.231991 40 H 11.136051 10.171214 12.359095 11.493728 12.526817 41 H 11.131781 9.360253 12.045736 10.422739 11.726782 42 H 9.237762 8.468691 10.358255 9.676454 10.560786 43 H 2.933858 4.309159 4.265563 5.311137 5.296184 44 H 9.732499 8.151824 10.447821 8.987508 10.109528 45 H 1.085595 3.406025 2.134632 3.876695 3.391099 46 H 3.395080 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254327 3.315310 0.000000 34 H 9.860570 2.586411 1.779276 0.000000 35 H 8.209479 3.061822 4.262401 4.716026 0.000000 36 H 9.948443 2.505693 4.735634 4.530747 1.776280 37 H 9.061009 2.487798 4.900107 4.856847 1.774644 38 H 8.573011 4.032778 2.551115 3.470922 3.471071 39 H 10.371391 4.285235 4.506256 4.628189 3.475860 40 H 13.875754 4.519556 6.127139 4.669932 6.483464 41 H 12.857395 5.783725 6.574139 6.173509 5.530225 42 H 11.839579 4.719929 3.649178 2.548087 6.703198 43 H 6.631094 5.175623 4.582821 5.225085 5.926549 44 H 11.093476 6.855922 4.776515 5.183204 7.044359 45 H 4.584413 6.847283 5.922236 7.009740 6.633302 46 H 4.601480 5.550362 4.326374 5.843849 3.811741 47 H 2.671109 8.960851 7.679319 9.041075 8.128101 48 H 2.673002 8.033465 6.550685 8.193984 6.060810 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812842 0.000000 39 H 3.090802 4.641436 2.413447 0.000000 40 H 5.004389 6.210145 6.009137 4.953679 0.000000 41 H 4.483353 6.254673 4.749603 2.504938 4.301250 42 H 6.199536 7.012997 4.499669 5.237226 4.204096 43 H 6.850909 5.680139 6.555626 8.257516 9.355006 44 H 7.085541 8.241592 3.658948 4.495532 6.698030 45 H 7.966166 6.713299 7.401869 9.220408 11.195448 46 H 5.504455 4.984621 4.192126 5.839714 9.393582 47 H 9.695162 8.521324 8.735841 10.632248 13.276068 48 H 7.813685 7.251121 6.270381 7.896648 11.817919 41 42 43 44 45 41 H 0.000000 42 H 6.003687 0.000000 43 H 10.426752 7.554462 0.000000 44 H 5.441005 4.163721 9.271371 0.000000 45 H 11.588568 9.308022 2.291556 10.231691 0.000000 46 H 8.329006 7.866868 4.771085 7.348489 4.296628 47 H 13.103844 11.201882 4.726093 11.404315 2.462558 48 H 10.348268 10.060867 6.330372 8.927387 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3646569792 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3103130919 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3168 2865. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1461 484. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000340 -0.000000824 -0.000000585 2 9 0.000000236 -0.000000272 0.000000347 3 9 -0.000000256 0.000000903 0.000000893 4 8 -0.000000165 0.000000346 0.000000216 5 7 0.000000183 -0.000000081 0.000001066 6 7 -0.000000093 -0.000000218 -0.000000593 7 7 0.000000245 0.000000302 0.000000918 8 7 0.000000418 -0.000000089 0.000001735 9 7 -0.000000193 -0.000000133 -0.000001097 10 6 -0.000000017 0.000000113 0.000000169 11 6 -0.000000036 -0.000000049 -0.000000332 12 6 0.000000249 -0.000000309 0.000000446 13 6 -0.000000059 0.000000358 0.000000374 14 6 -0.000000310 0.000000318 -0.000000598 15 6 0.000000096 -0.000000285 -0.000000470 16 6 -0.000000006 0.000000123 0.000000442 17 6 -0.000000330 0.000000744 0.000000452 18 6 0.000000098 -0.000000530 -0.000000691 19 6 -0.000000046 0.000000309 0.000000581 20 6 -0.000000352 0.000000937 0.000000696 21 6 0.000000255 -0.000000046 0.000001238 22 6 0.000000290 -0.000000884 -0.000000648 23 6 -0.000000231 0.000000718 0.000000708 24 6 0.000000140 -0.000000423 -0.000000759 25 6 0.000000185 0.000000311 0.000001489 26 6 0.000000162 -0.000000729 -0.000000984 27 6 -0.000000135 -0.000000062 -0.000000676 28 6 0.000000076 -0.000000631 -0.000001105 29 6 -0.000000105 0.000000017 -0.000000725 30 6 -0.000000023 -0.000000246 -0.000000998 31 6 -0.000000265 -0.000000226 -0.000000965 32 1 0.000000027 -0.000000212 -0.000000304 33 1 0.000000310 -0.000000303 0.000000365 34 1 0.000000352 -0.000000466 0.000000420 35 1 -0.000000417 0.000000469 -0.000000570 36 1 -0.000000398 0.000000506 -0.000000459 37 1 -0.000000336 0.000000197 -0.000000928 38 1 -0.000000117 0.000000467 0.000000533 39 1 -0.000000390 0.000000905 0.000000467 40 1 0.000000088 0.000000139 0.000000635 41 1 -0.000000511 0.000001255 0.000000778 42 1 0.000000555 -0.000000372 0.000001136 43 1 0.000000443 -0.000001159 -0.000000853 44 1 0.000000133 0.000000531 0.000001723 45 1 0.000000297 -0.000001011 -0.000001135 46 1 -0.000000231 0.000000162 -0.000000495 47 1 0.000000185 -0.000000876 -0.000001245 48 1 -0.000000339 0.000000304 -0.000000616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001735 RMS 0.000000589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000026 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 42 DE= -3.96D-11 DEPred=-6.08D-11 R= 6.51D-01 Trust test= 6.51D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00117 0.00322 0.00370 0.00474 0.00543 Eigenvalues --- 0.00813 0.01009 0.01335 0.01389 0.01518 Eigenvalues --- 0.01813 0.01863 0.01897 0.02046 0.02060 Eigenvalues --- 0.02122 0.02131 0.02158 0.02163 0.02171 Eigenvalues --- 0.02177 0.02196 0.02201 0.02210 0.02223 Eigenvalues --- 0.02239 0.02244 0.02255 0.02264 0.02397 Eigenvalues --- 0.02471 0.02486 0.02516 0.02814 0.04001 Eigenvalues --- 0.04741 0.04956 0.05082 0.05501 0.05650 Eigenvalues --- 0.05690 0.05700 0.05908 0.06595 0.06716 Eigenvalues --- 0.07433 0.07965 0.08344 0.09214 0.12502 Eigenvalues --- 0.14649 0.15149 0.15860 0.15920 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16011 Eigenvalues --- 0.16045 0.16082 0.16219 0.16627 0.17058 Eigenvalues --- 0.17303 0.19445 0.20305 0.21840 0.22256 Eigenvalues --- 0.22649 0.22830 0.23401 0.23883 0.24069 Eigenvalues --- 0.24531 0.24707 0.24836 0.24992 0.25009 Eigenvalues --- 0.25187 0.25663 0.25868 0.26457 0.27416 Eigenvalues --- 0.28280 0.29051 0.29594 0.31707 0.31926 Eigenvalues --- 0.32848 0.33517 0.34235 0.34430 0.34453 Eigenvalues --- 0.34474 0.34640 0.34765 0.35044 0.35329 Eigenvalues --- 0.35350 0.35374 0.35440 0.35481 0.35541 Eigenvalues --- 0.35640 0.35896 0.35937 0.36050 0.36213 Eigenvalues --- 0.37166 0.41125 0.41684 0.42322 0.42794 Eigenvalues --- 0.42888 0.44740 0.45023 0.45365 0.45943 Eigenvalues --- 0.46482 0.46692 0.47017 0.47466 0.47716 Eigenvalues --- 0.48609 0.49083 0.49704 0.50197 0.52334 Eigenvalues --- 0.52823 0.53889 0.55257 0.56268 0.60700 Eigenvalues --- 0.64555 0.66152 1.26275 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-7.31740297D-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: 0.85273 0.14727 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000744 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 -0.00000 0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 -0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 0.00000 -0.00000 0.00000 0.00000 2.56084 R4 2.53439 -0.00000 -0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 -0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 0.00000 -0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 -0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 -0.00000 0.00000 0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 -0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 -0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 -0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 -0.00000 0.00000 2.19797 R16 2.94195 -0.00000 -0.00000 0.00000 -0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 0.00000 2.92833 R18 2.89452 0.00000 -0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 -0.00000 0.00000 2.83886 R21 2.06981 0.00000 -0.00000 0.00000 0.00000 2.06981 R22 2.06479 0.00000 -0.00000 0.00000 0.00000 2.06479 R23 2.05781 0.00000 -0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 -0.00000 0.00000 0.00000 2.63763 R26 2.06146 -0.00000 -0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 -0.00000 0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 0.00000 -0.00000 0.00000 -0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 -0.00000 -0.00000 0.00000 0.00000 2.04929 R32 2.59495 0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 -0.00000 -0.00000 0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 -0.00000 -0.00000 0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 -0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 -0.00000 -0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 0.00000 -0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 0.00000 -0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 -0.00000 -0.00000 -0.00000 2.64942 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0.00000 0.00000 -2.98317 D43 1.21939 0.00000 0.00000 0.00000 0.00000 1.21939 D44 -0.88951 -0.00000 0.00000 0.00000 0.00000 -0.88951 D45 -0.88112 0.00000 0.00000 0.00000 0.00000 -0.88112 D46 -2.96174 0.00000 0.00000 0.00000 0.00000 -2.96174 D47 1.21255 0.00000 0.00000 0.00000 0.00000 1.21255 D48 -3.04563 0.00000 0.00000 0.00000 0.00000 -3.04563 D49 0.08833 0.00000 0.00000 0.00000 0.00000 0.08833 D50 1.16823 -0.00000 0.00000 0.00000 0.00000 1.16823 D51 -1.98101 -0.00000 0.00000 0.00000 0.00000 -1.98101 D52 -0.94312 0.00000 0.00000 0.00000 0.00000 -0.94312 D53 2.19083 0.00000 0.00000 0.00000 0.00000 2.19084 D54 1.11654 -0.00000 0.00000 -0.00000 0.00000 1.11654 D55 -0.98093 -0.00000 0.00000 -0.00000 0.00000 -0.98093 D56 -3.07539 -0.00000 0.00000 -0.00000 0.00000 -3.07539 D57 -1.04883 0.00000 0.00000 -0.00000 0.00000 -1.04883 D58 3.13688 0.00000 0.00000 -0.00000 0.00000 3.13688 D59 1.04243 0.00000 0.00000 -0.00000 0.00000 1.04243 D60 -3.12007 -0.00000 0.00000 -0.00000 0.00000 -3.12007 D61 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D79 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D80 -3.13574 -0.00000 0.00000 -0.00000 0.00000 -3.13574 D81 0.00111 -0.00000 -0.00000 0.00000 -0.00000 0.00111 D82 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D83 3.13550 0.00000 -0.00000 0.00000 0.00000 3.13550 D84 -0.00688 0.00000 -0.00000 0.00000 0.00000 -0.00688 D85 0.00364 0.00000 -0.00000 0.00000 0.00000 0.00364 D86 -3.12485 0.00000 -0.00000 0.00000 -0.00000 -3.12485 D87 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D88 0.00033 -0.00000 -0.00000 0.00000 -0.00000 0.00033 D89 -2.95862 -0.00000 -0.00001 0.00000 -0.00001 -2.95863 D90 0.18578 -0.00000 -0.00001 0.00000 -0.00001 0.18577 D91 0.19998 -0.00000 -0.00001 0.00000 -0.00001 0.19997 D92 -2.93880 -0.00000 -0.00001 0.00000 -0.00001 -2.93881 D93 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D94 0.00085 0.00000 0.00000 -0.00000 0.00000 0.00085 D95 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13924 0.00000 -0.00000 0.00000 -0.00000 3.13924 D98 -0.00291 0.00000 -0.00000 0.00000 0.00000 -0.00291 D99 -0.00158 0.00000 -0.00000 0.00000 0.00000 -0.00158 D100 3.13945 0.00000 -0.00000 0.00000 0.00000 3.13945 D101 -3.12983 -0.00000 -0.00000 -0.00000 -0.00000 -3.12983 D102 0.02595 -0.00000 -0.00000 0.00000 -0.00000 0.02595 D103 0.00896 0.00000 -0.00000 0.00000 -0.00000 0.00896 D104 -3.11844 -0.00000 -0.00000 0.00000 -0.00000 -3.11844 D105 3.13140 0.00000 0.00000 0.00000 0.00000 3.13140 D106 -0.00692 0.00000 0.00000 0.00000 0.00000 -0.00692 D107 -0.00746 0.00000 0.00000 0.00000 0.00000 -0.00746 D108 3.13740 -0.00000 0.00000 0.00000 0.00000 3.13740 D109 -0.00434 -0.00000 0.00000 -0.00000 0.00000 -0.00434 D110 -3.13922 -0.00000 -0.00000 0.00000 -0.00000 -3.13922 D111 3.12324 -0.00000 0.00000 -0.00000 0.00000 3.12324 D112 -0.01164 0.00000 0.00000 -0.00000 0.00000 -0.01164 D113 0.00137 -0.00000 -0.00000 -0.00000 -0.00000 0.00137 D114 -3.13818 -0.00000 -0.00000 -0.00000 -0.00000 -3.13818 D115 3.13963 0.00000 -0.00000 -0.00000 -0.00000 3.13963 D116 0.00007 0.00000 -0.00000 0.00000 -0.00000 0.00007 D117 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D119 3.13304 0.00000 0.00000 -0.00000 0.00000 3.13304 D120 -0.00560 0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00336 0.00000 -0.00000 0.00000 -0.00000 0.00336 D122 -3.14118 -0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.195445D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664385 2.622768 2 9 0 -3.555855 -0.969140 1.768333 3 9 0 -6.961809 -0.892986 -1.449295 4 8 0 -0.770954 0.251602 -1.224659 5 7 0 -2.109169 1.983782 0.749152 6 7 0 1.548946 -1.080073 0.259548 7 7 0 -1.832925 2.689721 -0.368483 8 7 0 -3.694821 3.487532 0.625664 9 7 0 8.590537 0.979976 -1.725813 10 6 0 -1.492862 -0.226080 -0.115075 11 6 0 -0.877927 -1.596625 0.293740 12 6 0 -1.355133 0.789130 1.047534 13 6 0 -2.971501 -0.419447 -0.464914 14 6 0 -0.803464 -2.546274 -0.903100 15 6 0 0.481908 -1.425981 0.908978 16 6 0 -3.932428 -0.776911 0.480841 17 6 0 -3.422346 -0.231621 -1.772449 18 6 0 2.645811 -0.977204 1.082635 19 6 0 -5.275402 -0.941800 0.182401 20 6 0 -4.759808 -0.387366 -2.124198 21 6 0 -3.227291 2.461606 1.316820 22 6 0 2.399120 -1.256199 2.404361 23 6 0 -5.667102 -0.739845 -1.134737 24 6 0 3.931036 -0.573823 0.499592 25 6 0 -2.812053 3.580256 -0.395599 26 6 0 5.129827 -0.655446 1.223763 27 6 0 3.964132 -0.089758 -0.816953 28 6 0 6.329466 -0.255652 0.656736 29 6 0 5.158996 0.311256 -1.394574 30 6 0 6.349586 0.232036 -0.658460 31 6 0 7.584887 0.644206 -1.247518 32 1 0 -1.542630 -2.019850 1.054481 33 1 0 -0.300456 1.052196 1.158497 34 1 0 -1.726040 0.385123 1.988283 35 1 0 -0.126060 -2.143087 -1.657141 36 1 0 -1.792343 -2.676698 -1.350657 37 1 0 -0.432887 -3.524749 -0.586520 38 1 0 -0.969630 1.204771 -1.298557 39 1 0 -2.689631 0.037803 -2.525141 40 1 0 -5.988799 -1.215308 0.951083 41 1 0 -5.101273 -0.239674 -3.142960 42 1 0 -3.649765 2.040198 2.217970 43 1 0 3.081133 -1.233103 3.242842 44 1 0 -2.880768 4.322628 -1.178459 45 1 0 5.131360 -1.046973 2.236295 46 1 0 3.035156 -0.032151 -1.374394 47 1 0 7.254499 -0.322832 1.220377 48 1 0 5.179393 0.688039 -2.412258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443492 0.000000 3 F 8.753987 4.686091 0.000000 4 O 4.558921 4.266601 6.299780 0.000000 5 N 4.998831 3.442583 6.054510 2.947405 0.000000 6 N 2.562469 5.324258 8.682632 3.059112 4.796741 7 N 5.879780 4.574027 6.348968 2.793787 1.350469 8 N 7.090671 4.602926 5.845306 4.737503 2.188791 9 N 9.348453 12.788392 15.667161 9.403149 11.028000 10 C 3.819705 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367645 2.394352 3.813486 12 C 3.595580 2.907618 6.363842 2.406878 1.443882 13 C 4.992523 2.372978 4.137125 2.422793 2.827205 14 C 3.952141 4.147236 6.399758 2.816482 4.995620 15 C 1.750776 4.153400 7.826523 2.989374 4.285524 16 C 5.224041 1.355136 3.593890 3.736507 3.319291 17 C 6.226581 3.619240 3.615195 2.750174 3.604291 18 C 2.538183 6.239464 9.936002 4.302076 5.611460 19 C 6.539888 2.339395 2.347080 4.867657 4.348020 20 C 7.383136 4.115795 2.357955 4.138648 4.572131 21 C 5.877045 3.475893 5.731606 4.168552 1.341924 22 C 1.713894 5.995720 10.129638 5.049022 5.793260 23 C 7.492604 3.596909 1.341143 4.996330 4.860666 24 C 3.977812 7.603915 11.070416 5.075734 6.564122 25 C 7.021213 5.092430 6.191983 3.991662 2.086440 26 C 4.708228 8.708389 12.385852 6.452653 7.719705 27 C 4.964740 8.000452 10.973661 4.764850 6.605849 28 C 6.082118 9.973179 13.472177 7.362943 8.731218 29 C 6.284175 9.359061 12.180604 5.932684 7.760099 30 C 6.762410 10.268881 13.382240 7.143042 8.752172 31 C 8.187734 11.653943 14.629082 8.365091 9.987786 32 H 2.799490 2.380473 6.075049 3.308996 4.055029 33 H 3.259620 3.880118 7.413362 2.557685 2.075297 34 H 3.275446 2.287056 6.392479 3.354552 2.058627 35 H 4.394587 4.987536 6.952224 2.517432 5.172428 36 H 4.823999 3.969110 5.469437 3.103876 5.121489 37 H 3.893223 4.672195 7.092064 3.844781 5.910826 38 H 5.153863 4.562923 6.350553 0.976454 2.469518 39 H 6.420447 4.494241 4.502813 2.327721 3.852891 40 H 6.956524 2.578316 2.610068 5.840512 5.032542 41 H 8.336566 5.200119 2.599406 4.761606 5.389340 42 H 5.765097 3.044192 5.746480 4.830975 2.129330 43 H 2.451459 6.803930 11.090199 6.082885 6.595913 44 H 7.966704 6.094434 6.628037 4.585488 3.127499 45 H 4.442547 8.700158 12.643260 6.964324 7.988888 46 H 4.885520 7.361800 10.034239 3.819608 5.919249 47 H 6.788877 10.843510 14.476036 8.409285 9.655092 48 H 7.107346 9.824874 12.281520 6.083379 8.049634 6 7 8 9 10 6 N 0.000000 7 N 5.103217 0.000000 8 N 6.963774 2.256432 0.000000 9 N 7.600624 10.649608 12.757245 0.000000 10 C 3.181547 2.946482 4.380438 10.282217 0.000000 11 C 2.481472 4.441095 5.821831 10.018447 1.556813 12 C 3.542389 2.417774 3.596315 10.326870 1.549607 13 C 4.625550 3.312488 4.120320 11.714477 1.531716 14 C 3.005882 5.362952 6.863227 10.067699 2.545497 15 C 1.296140 4.891765 6.455071 8.858929 2.527481 16 C 5.494209 4.140869 4.273512 12.836691 2.570995 17 C 5.437152 3.609933 4.433654 12.073918 2.543586 18 C 1.375198 5.967509 7.768289 6.859862 4.373478 19 C 6.826185 5.034090 4.723738 14.127944 3.861135 20 C 6.779563 4.595394 4.869371 13.426097 3.838689 21 C 6.039351 2.199213 1.322424 12.292840 3.504601 22 C 2.313879 6.416319 7.924825 7.771260 4.749339 23 C 7.357386 5.200959 4.985942 14.373150 4.327580 24 C 2.447093 6.680383 8.640845 5.392371 5.469681 25 C 6.416089 1.323813 1.353091 11.770726 4.038212 26 C 3.732657 7.887034 9.767108 4.832300 6.770291 27 C 2.823598 6.444572 8.575414 4.834664 5.503635 28 C 4.867320 8.737902 10.700408 3.509382 7.860368 29 C 4.207658 7.456335 9.620820 3.511749 6.795076 30 C 5.060684 8.548555 10.636604 2.592396 7.874587 31 C 6.455771 9.677398 11.782408 1.163117 9.189415 32 H 3.327603 4.928402 5.928496 10.927492 2.141949 33 H 2.962257 2.713230 4.211471 9.347418 2.162824 34 H 3.982569 3.298021 3.918899 10.980899 2.202739 35 H 2.758503 5.284890 7.046355 9.259445 2.814432 36 H 4.038091 5.455709 6.747073 11.014363 2.760775 37 H 3.258824 6.373954 7.828262 10.149519 3.496716 38 H 3.740512 1.953303 4.042313 9.572349 1.929180 39 H 5.193233 3.523888 4.778976 11.347634 2.703758 40 H 7.570608 5.853357 5.242607 14.984729 4.725327 41 H 7.517230 5.192415 5.483858 13.818883 4.710510 42 H 6.371664 3.226844 2.152265 12.903585 3.902736 43 H 3.357239 7.251081 8.662999 7.742015 5.762910 44 H 7.132980 2.102480 2.148238 11.960926 4.873173 45 H 4.091737 8.321599 10.052728 5.636731 7.076942 46 H 2.444735 5.667332 7.853724 5.657753 4.703874 47 H 5.835233 9.704701 11.608625 3.487455 8.849243 48 H 4.841995 7.573398 9.788657 3.491753 7.115592 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529643 3.903106 3.068515 0.000000 15 C 1.502261 2.881083 3.850549 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851799 4.482294 17 C 3.550555 3.642472 1.395775 3.601657 4.884644 18 C 3.663710 4.373640 5.853221 4.278157 2.216762 19 C 4.447357 4.371851 2.449456 4.873488 5.823141 20 C 4.730511 4.799567 2.439733 4.669543 6.144467 21 C 4.799525 2.524810 3.397127 5.990146 5.388676 22 C 3.912754 4.485395 6.146256 4.781227 2.437355 23 C 5.070583 5.068840 2.795994 5.193440 6.515971 24 C 4.920836 5.486481 6.971307 5.317293 3.576347 25 C 5.569213 3.463471 4.003481 6.467331 6.133068 26 C 6.151737 6.646245 8.278819 6.580480 4.721860 27 C 5.191322 5.704677 6.952383 5.363942 4.109771 28 C 7.340061 7.765138 9.369788 7.652368 5.968855 29 C 6.552470 6.973245 8.216032 6.630080 5.495407 30 C 7.515825 7.910971 9.345831 7.677564 6.295675 31 C 8.889096 9.231047 10.638663 8.981215 7.706391 32 H 1.095297 2.815239 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177582 2.610693 34 H 2.741915 1.088946 2.866476 4.219519 3.052873 35 H 2.160986 4.174180 3.533960 1.090877 2.732916 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709342 3.775492 3.728408 39 H 3.728233 3.887079 2.129099 3.586934 4.898418 40 H 5.167061 5.049548 3.426738 5.665436 6.474273 41 H 5.611495 5.714214 3.426394 5.367359 6.999817 42 H 4.961071 2.863638 3.702399 6.235241 5.549647 43 H 4.950101 5.346892 7.144499 5.831239 3.498585 44 H 6.419992 4.446146 4.796317 7.181423 6.979362 45 H 6.339335 6.845365 8.564267 6.879378 4.850033 46 H 4.532380 5.080834 6.087452 4.612801 3.698057 47 H 8.283571 8.682862 10.364391 8.624593 6.868907 48 H 7.016640 7.394621 8.453150 6.966557 6.129115 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608745 6.747587 0.000000 19 C 1.385581 2.785608 7.972283 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418197 4.103060 6.809816 4.130961 4.722908 22 C 6.634617 7.237746 1.373191 7.995889 8.515455 23 C 2.370772 2.388284 8.606835 1.388909 1.387969 24 C 7.866109 7.703992 1.467808 9.219248 9.080188 25 C 4.583481 4.098607 7.262500 5.181812 4.745928 26 C 9.093468 9.071746 2.508741 10.461129 10.444405 27 C 8.031943 7.449373 2.476685 9.332400 8.826359 28 C 10.276630 10.049844 3.777743 11.634809 11.433414 29 C 9.346405 8.606796 3.756700 10.627026 9.970111 30 C 10.394027 9.846146 4.267508 11.714320 11.222776 31 C 11.732661 11.054492 5.696758 13.036377 12.418704 32 H 2.754105 3.837008 4.316358 3.981997 4.808247 33 H 4.122629 4.470439 3.578367 5.447832 5.721385 34 H 2.913906 4.171443 4.667892 4.197607 5.168462 35 H 4.574477 3.812151 4.068037 5.598458 4.977180 36 H 3.397579 2.968707 5.339139 4.182325 3.826912 37 H 4.575660 4.603041 4.330641 5.541915 5.561463 38 H 3.983904 2.881599 4.847938 5.033953 4.193094 39 H 3.353242 1.084438 6.520217 3.869964 2.151084 40 H 2.154526 3.869361 8.638894 1.083796 3.413687 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321688 4.597425 7.073046 3.959615 5.097027 43 H 7.551609 8.273533 2.218441 8.904091 9.539431 44 H 5.464848 4.624641 7.983974 5.941416 5.158416 45 H 9.236168 9.481598 2.741122 10.608027 10.829783 46 H 7.248709 6.472832 2.661148 8.503908 7.838995 47 H 11.220536 11.088748 4.656949 12.588047 12.471324 48 H 9.671680 8.674390 4.626700 10.894557 10.001360 21 22 23 24 25 21 C 0.000000 22 C 6.830909 0.000000 23 C 4.712971 8.823591 0.000000 24 C 7.818142 2.537824 9.737703 0.000000 25 C 2.087147 7.641165 5.230765 7.970382 0.000000 26 C 8.919983 3.035042 11.051847 1.402920 9.145325 27 C 7.923321 3.766526 9.658379 1.403105 7.717722 28 C 9.957450 4.416210 12.139253 2.424540 9.969402 29 C 9.072237 4.950328 10.880107 2.424689 8.673059 30 C 10.029421 5.215544 12.065330 2.799978 9.757833 31 C 11.259750 6.621174 13.324546 4.229257 10.837090 32 H 4.794825 4.235886 4.841730 5.688578 5.922445 33 H 3.252363 3.764117 6.105016 4.580788 3.887727 34 H 2.648849 4.459148 5.152744 5.927756 4.131731 35 H 6.298037 4.864042 5.739786 4.855318 6.446914 36 H 5.964619 5.803993 4.337255 6.372015 6.411039 37 H 6.875161 4.702335 5.954262 5.378795 7.495198 38 H 3.676530 5.578212 5.086710 5.514822 3.138915 39 H 4.574338 7.202070 3.376877 7.304541 4.135083 40 H 4.612958 8.512982 2.163377 9.950803 5.907851 41 H 5.540610 9.384135 2.145529 9.744868 5.232627 42 H 1.080805 6.891297 4.799888 8.200883 3.147107 43 H 7.560201 1.081076 9.794800 2.946593 8.434235 44 H 3.132076 8.475678 5.778771 8.555218 1.081067 45 H 9.111674 2.745389 11.316579 2.163513 9.562214 46 H 7.258078 4.022664 8.734275 2.146586 6.942433 47 H 10.845751 5.084063 13.141089 3.409975 10.917003 48 H 9.366104 5.891502 11.014417 3.410213 8.734704 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812631 6.127965 8.077159 7.506246 8.384046 33 H 5.692827 4.836650 6.776290 6.072297 6.942410 34 H 6.976403 6.361834 8.189921 7.671565 8.499672 35 H 6.175519 4.653144 7.112683 5.833058 6.969402 36 H 7.656992 6.333569 8.709470 7.566433 8.673573 37 H 6.515659 5.584447 7.613285 6.829132 7.753744 38 H 6.857541 5.123451 7.696285 6.194162 7.411265 39 H 8.699356 6.870716 9.568415 7.934350 9.231991 40 H 11.136051 10.171217 12.359095 11.493731 12.526818 41 H 11.131781 9.360254 12.045736 10.422740 11.726782 42 H 9.237758 8.468701 10.358255 9.676466 10.560792 43 H 2.933857 4.309160 4.265563 5.311138 5.296185 44 H 9.732498 8.151840 10.447823 8.987526 10.109539 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395079 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254332 3.315310 0.000000 34 H 9.860573 2.586410 1.779276 0.000000 35 H 8.209476 3.061822 4.262401 4.716026 0.000000 36 H 9.948441 2.505693 4.735634 4.530747 1.776280 37 H 9.061005 2.487798 4.900107 4.856846 1.774644 38 H 8.573015 4.032777 2.551115 3.470922 3.471072 39 H 10.371391 4.285235 4.506256 4.628190 3.475859 40 H 13.875755 4.519557 6.127139 4.669933 6.483465 41 H 12.857395 5.783725 6.574139 6.173510 5.530224 42 H 11.839586 4.719927 3.649178 2.548087 6.703197 43 H 6.631096 5.175623 4.582819 5.225082 5.926550 44 H 11.093489 6.855921 4.776515 5.183204 7.044360 45 H 4.584413 6.847285 5.922228 7.009732 6.633308 46 H 4.601479 5.550361 4.326390 5.843860 3.811730 47 H 2.671109 8.960852 7.679315 9.041071 8.128105 48 H 2.673002 8.033464 6.550699 8.193994 6.060801 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812842 0.000000 39 H 3.090801 4.641435 2.413447 0.000000 40 H 5.004390 6.210145 6.009136 4.953679 0.000000 41 H 4.483353 6.254672 4.749602 2.504938 4.301250 42 H 6.199534 7.012995 4.499669 5.237227 4.204093 43 H 6.850910 5.680140 6.555624 8.257514 9.355006 44 H 7.085540 8.241592 3.658949 4.495532 6.698025 45 H 7.966171 6.713308 7.401865 9.220407 11.195447 46 H 5.504446 4.984607 4.192139 5.839717 9.393586 47 H 9.695166 8.521329 8.735839 10.632247 13.276067 48 H 7.813677 7.251110 6.270393 7.896650 11.817923 41 42 43 44 45 41 H 0.000000 42 H 6.003687 0.000000 43 H 10.426751 7.554459 0.000000 44 H 5.441002 4.163721 9.271370 0.000000 45 H 11.588567 9.308013 2.291552 10.231684 0.000000 46 H 8.329007 7.866884 4.771087 7.348512 4.296628 47 H 13.103844 11.201878 4.726092 11.404313 2.462558 48 H 10.348269 10.060884 6.330374 8.927413 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864660 0.0631279 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3646786495 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3103347530 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3298. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3617 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 544. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 809 242. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000296 -0.000000835 -0.000000576 2 9 0.000000221 -0.000000266 0.000000309 3 9 -0.000000313 0.000000897 0.000000875 4 8 -0.000000161 0.000000385 0.000000193 5 7 0.000000272 -0.000000173 0.000001083 6 7 -0.000000081 -0.000000228 -0.000000518 7 7 0.000000178 0.000000248 0.000001013 8 7 0.000000432 0.000000026 0.000001600 9 7 -0.000000195 -0.000000122 -0.000001092 10 6 -0.000000050 0.000000124 0.000000226 11 6 -0.000000026 -0.000000072 -0.000000291 12 6 0.000000264 -0.000000264 0.000000439 13 6 -0.000000100 0.000000331 0.000000390 14 6 -0.000000327 0.000000326 -0.000000572 15 6 0.000000094 -0.000000272 -0.000000518 16 6 0.000000049 0.000000127 0.000000424 17 6 -0.000000294 0.000000743 0.000000493 18 6 0.000000113 -0.000000519 -0.000000731 19 6 -0.000000049 0.000000312 0.000000582 20 6 -0.000000368 0.000000941 0.000000667 21 6 0.000000367 -0.000000065 0.000001158 22 6 0.000000297 -0.000000877 -0.000000706 23 6 -0.000000186 0.000000716 0.000000752 24 6 0.000000048 -0.000000431 -0.000000797 25 6 0.000000095 0.000000358 0.000001541 26 6 0.000000241 -0.000000735 -0.000000985 27 6 -0.000000117 -0.000000027 -0.000000705 28 6 0.000000111 -0.000000615 -0.000001212 29 6 -0.000000081 0.000000027 -0.000000661 30 6 -0.000000028 -0.000000257 -0.000000964 31 6 -0.000000314 -0.000000252 -0.000000948 32 1 0.000000040 -0.000000210 -0.000000322 33 1 0.000000261 -0.000000306 0.000000365 34 1 0.000000358 -0.000000456 0.000000408 35 1 -0.000000407 0.000000470 -0.000000586 36 1 -0.000000393 0.000000504 -0.000000460 37 1 -0.000000332 0.000000189 -0.000000938 38 1 -0.000000102 0.000000445 0.000000517 39 1 -0.000000391 0.000000902 0.000000462 40 1 0.000000087 0.000000139 0.000000642 41 1 -0.000000514 0.000001255 0.000000768 42 1 0.000000527 -0.000000400 0.000001197 43 1 0.000000471 -0.000001157 -0.000000826 44 1 0.000000135 0.000000525 0.000001729 45 1 0.000000292 -0.000001046 -0.000001106 46 1 -0.000000220 0.000000177 -0.000000477 47 1 0.000000157 -0.000000900 -0.000001247 48 1 -0.000000358 0.000000318 -0.000000597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001729 RMS 0.000000589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000028 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 43 DE= 5.91D-12 DEPred=-2.20D-12 R=-2.69D+00 Trust test=-2.69D+00 RLast= 2.11D-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 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00143 0.00307 0.00370 0.00454 0.00543 Eigenvalues --- 0.00814 0.01008 0.01318 0.01387 0.01518 Eigenvalues --- 0.01813 0.01862 0.01895 0.02046 0.02060 Eigenvalues --- 0.02122 0.02131 0.02159 0.02163 0.02172 Eigenvalues --- 0.02177 0.02196 0.02201 0.02210 0.02223 Eigenvalues --- 0.02239 0.02244 0.02255 0.02264 0.02391 Eigenvalues --- 0.02468 0.02485 0.02514 0.02814 0.04002 Eigenvalues --- 0.04734 0.04957 0.05081 0.05483 0.05648 Eigenvalues --- 0.05682 0.05700 0.05902 0.06589 0.06740 Eigenvalues --- 0.07438 0.07970 0.08333 0.09213 0.12501 Eigenvalues --- 0.14637 0.15186 0.15851 0.15912 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16011 Eigenvalues --- 0.16038 0.16082 0.16217 0.16635 0.17067 Eigenvalues --- 0.17293 0.19453 0.20307 0.21847 0.22257 Eigenvalues --- 0.22674 0.22829 0.23394 0.23896 0.24050 Eigenvalues --- 0.24530 0.24699 0.24835 0.24995 0.25010 Eigenvalues --- 0.25184 0.25661 0.25867 0.26458 0.27408 Eigenvalues --- 0.28280 0.29044 0.29594 0.31676 0.31921 Eigenvalues --- 0.32858 0.33487 0.34245 0.34431 0.34453 Eigenvalues --- 0.34474 0.34641 0.34762 0.35047 0.35329 Eigenvalues --- 0.35348 0.35375 0.35439 0.35481 0.35541 Eigenvalues --- 0.35645 0.35895 0.35934 0.36033 0.36203 Eigenvalues --- 0.37176 0.41062 0.41665 0.42318 0.42799 Eigenvalues --- 0.42888 0.44731 0.45005 0.45378 0.45956 Eigenvalues --- 0.46484 0.46686 0.47031 0.47466 0.47694 Eigenvalues --- 0.48598 0.49139 0.49703 0.50184 0.52392 Eigenvalues --- 0.52807 0.53857 0.55194 0.56277 0.60698 Eigenvalues --- 0.64556 0.66053 1.26258 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.24162964D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42708467D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003296 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 -0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 -0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 -0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59496 0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04953 0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 -0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A4 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 -0.00000 0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 -0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 -0.00000 0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 -0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 -0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88471 A21 1.91835 -0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 -0.00000 0.00000 -0.00000 -0.00000 1.90272 A23 1.88349 0.00000 0.00000 0.00000 0.00000 1.88349 A24 1.89623 0.00000 0.00000 0.00000 0.00000 1.89623 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90749 -0.00000 0.00000 0.00000 0.00000 1.90749 A27 2.14424 -0.00000 0.00000 0.00000 0.00000 2.14424 A28 2.10457 0.00000 0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 -0.00000 0.00000 -0.00000 -0.00000 2.03435 A30 1.91942 0.00000 0.00000 -0.00000 -0.00000 1.91942 A31 1.92874 -0.00000 0.00000 0.00000 0.00000 1.92874 A32 1.92369 0.00000 0.00000 0.00000 0.00000 1.92369 A33 1.89949 -0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89485 -0.00000 0.00000 -0.00000 -0.00000 1.89485 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A38 2.17768 0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04553 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2.11025 A59 2.25088 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A60 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08615 -0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A63 2.12607 0.00000 0.00000 -0.00000 -0.00000 2.12607 A64 2.08080 0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.07631 -0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 -0.00000 0.00000 -0.00000 -0.00000 2.00532 A67 2.12209 -0.00000 0.00000 0.00000 0.00000 2.12209 A68 2.15574 0.00000 0.00000 -0.00000 -0.00000 2.15574 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 0.00000 0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 0.00000 0.00000 0.00000 0.00000 2.10427 A75 2.09013 0.00000 0.00000 -0.00000 -0.00000 2.09013 A76 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A77 2.08999 0.00000 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0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-9.573786D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664385 2.622774 2 9 0 -3.555854 -0.969127 1.768340 3 9 0 -6.961812 -0.892990 -1.449284 4 8 0 -0.770954 0.251588 -1.224665 5 7 0 -2.109161 1.983785 0.749136 6 7 0 1.548944 -1.080076 0.259552 7 7 0 -1.832914 2.689716 -0.368503 8 7 0 -3.694810 3.487537 0.625634 9 7 0 8.590529 0.980004 -1.725802 10 6 0 -1.492861 -0.226085 -0.115076 11 6 0 -0.877929 -1.596629 0.293747 12 6 0 -1.355129 0.789133 1.047526 13 6 0 -2.971501 -0.419452 -0.464912 14 6 0 -0.803468 -2.546285 -0.903088 15 6 0 0.481907 -1.425984 0.908983 16 6 0 -3.932428 -0.776907 0.480847 17 6 0 -3.422348 -0.231633 -1.772447 18 6 0 2.645810 -0.977207 1.082637 19 6 0 -5.275403 -0.941796 0.182411 20 6 0 -4.759811 -0.387378 -2.124194 21 6 0 -3.227284 2.461614 1.316798 22 6 0 2.399121 -1.256200 2.404364 23 6 0 -5.667104 -0.739849 -1.134728 24 6 0 3.931034 -0.573823 0.499593 25 6 0 -2.812039 3.580254 -0.395627 26 6 0 5.129833 -0.655502 1.223744 27 6 0 3.964120 -0.089698 -0.816930 28 6 0 6.329472 -0.255701 0.656719 29 6 0 5.158982 0.311323 -1.394548 30 6 0 6.349581 0.232049 -0.658454 31 6 0 7.584880 0.644227 -1.247510 32 1 0 -1.542632 -2.019848 1.054491 33 1 0 -0.300451 1.052197 1.158486 34 1 0 -1.726037 0.385133 1.988278 35 1 0 -0.126065 -2.143102 -1.657131 36 1 0 -1.792347 -2.676710 -1.350642 37 1 0 -0.432892 -3.524758 -0.586503 38 1 0 -0.969625 1.204757 -1.298567 39 1 0 -2.689633 0.037784 -2.525142 40 1 0 -5.988799 -1.215296 0.951096 41 1 0 -5.101277 -0.239693 -3.142956 42 1 0 -3.649761 2.040213 2.217949 43 1 0 3.081135 -1.233097 3.242843 44 1 0 -2.880751 4.322621 -1.178492 45 1 0 5.131373 -1.047082 2.236256 46 1 0 3.035136 -0.032050 -1.374355 47 1 0 7.254511 -0.322926 1.220343 48 1 0 5.179372 0.688154 -2.412214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443494 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558925 4.266601 6.299780 0.000000 5 N 4.998838 3.442585 6.054511 2.947405 0.000000 6 N 2.562470 5.324257 8.682631 3.059110 4.796736 7 N 5.879785 4.574031 6.348974 2.793786 1.350469 8 N 7.090680 4.602928 5.845306 4.737500 2.188791 9 N 9.348450 12.788384 15.667159 9.403143 11.027977 10 C 3.819709 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120812 6.367645 2.394353 3.813486 12 C 3.595586 2.907618 6.363842 2.406878 1.443882 13 C 4.992525 2.372978 4.137125 2.422793 2.827205 14 C 3.952138 4.147238 6.399759 2.816481 4.995620 15 C 1.750776 4.153399 7.826523 2.989375 4.285523 16 C 5.224042 1.355136 3.593891 3.736507 3.319292 17 C 6.226583 3.619240 3.615195 2.750173 3.604292 18 C 2.538183 6.239462 9.936001 4.302076 5.611457 19 C 6.539889 2.339395 2.347080 4.867657 4.348021 20 C 7.383138 4.115795 2.357955 4.138648 4.572131 21 C 5.877053 3.475893 5.731603 4.168550 1.341924 22 C 1.713894 5.995720 10.129639 5.049025 5.793262 23 C 7.492605 3.596909 1.341143 4.996330 4.860667 24 C 3.977811 7.603912 11.070415 5.075733 6.564113 25 C 7.021219 5.092434 6.191988 3.991660 2.086440 26 C 4.708228 8.708393 12.385853 6.452659 7.719723 27 C 4.964738 8.000439 10.973656 4.764835 6.605803 28 C 6.082118 9.973181 13.472179 7.362948 8.731229 29 C 6.284173 9.359048 12.180600 5.932670 7.760053 30 C 6.762408 10.268875 13.382238 7.143038 8.752154 31 C 8.187731 11.653935 14.629080 8.365086 9.987765 32 H 2.799489 2.380474 6.075048 3.308997 4.055031 33 H 3.259627 3.880118 7.413362 2.557686 2.075297 34 H 3.275453 2.287056 6.392478 3.354552 2.058628 35 H 4.394585 4.987537 6.952224 2.517430 5.172426 36 H 4.823997 3.969112 5.469438 3.103876 5.121490 37 H 3.893219 4.672197 7.092066 3.844779 5.910826 38 H 5.153866 4.562924 6.350556 0.976455 2.469517 39 H 6.420449 4.494241 4.502813 2.327720 3.852891 40 H 6.956524 2.578315 2.610069 5.840512 5.032544 41 H 8.336567 5.200119 2.599406 4.761606 5.389340 42 H 5.765106 3.044190 5.746473 4.830972 2.129330 43 H 2.451460 6.803930 11.090199 6.082887 6.595914 44 H 7.966711 6.094438 6.628045 4.585486 3.127499 45 H 4.442547 8.700168 12.643261 6.964336 7.988930 46 H 4.885517 7.361779 10.034231 3.819579 5.919172 47 H 6.788877 10.843517 14.476039 8.409294 9.655118 48 H 7.107343 9.824855 12.281514 6.083358 8.049565 6 7 8 9 10 6 N 0.000000 7 N 5.103210 0.000000 8 N 6.963768 2.256432 0.000000 9 N 7.600624 10.649579 12.757215 0.000000 10 C 3.181544 2.946483 4.380437 10.282210 0.000000 11 C 2.481472 4.441095 5.821831 10.018448 1.556814 12 C 3.542384 2.417774 3.596316 10.326853 1.549607 13 C 4.625548 3.312492 4.120319 11.714473 1.531715 14 C 3.005884 5.362952 6.863226 10.067709 2.545497 15 C 1.296140 4.891764 6.455071 8.858929 2.527481 16 C 5.494208 4.140873 4.273513 12.836685 2.570995 17 C 5.437151 3.609937 4.433651 12.073916 2.543586 18 C 1.375197 5.967504 7.768286 6.859861 4.373477 19 C 6.826183 5.034096 4.723739 14.127939 3.861135 20 C 6.779562 4.595399 4.869369 13.426095 3.838689 21 C 6.039346 2.199213 1.322424 12.292815 3.504599 22 C 2.313880 6.416320 7.924829 7.771256 4.749340 23 C 7.357385 5.200965 4.985941 14.373147 4.327580 24 C 2.447094 6.680372 8.640835 5.392370 5.469678 25 C 6.416082 1.323813 1.353091 11.770694 4.038212 26 C 3.732653 7.887051 9.767131 4.832299 6.770297 27 C 2.823604 6.444519 8.575361 4.834664 5.503621 28 C 4.867318 8.737911 10.700422 3.509381 7.860371 29 C 4.207662 7.456281 9.620765 3.511748 6.795063 30 C 5.060684 8.548533 10.636582 2.592396 7.874582 31 C 6.455771 9.677371 11.782381 1.163117 9.189409 32 H 3.327603 4.928404 5.928497 10.927493 2.141950 33 H 2.962252 2.713228 4.211471 9.347399 2.162824 34 H 3.982566 3.298021 3.918900 10.980883 2.202739 35 H 2.758505 5.284887 7.046351 9.259456 2.814431 36 H 4.038092 5.455710 6.747072 11.014374 2.760775 37 H 3.258826 6.373953 7.828262 10.149532 3.496716 38 H 3.740506 1.953302 4.042310 9.572335 1.929180 39 H 5.193232 3.523891 4.778972 11.347633 2.703758 40 H 7.570606 5.853362 5.242609 14.984723 4.725327 41 H 7.517229 5.192420 5.483855 13.818883 4.710510 42 H 6.371660 3.226844 2.152265 12.903562 3.902734 43 H 3.357239 7.251080 8.663002 7.742007 5.762911 44 H 7.132973 2.102480 2.148238 11.960891 4.873173 45 H 4.091729 8.321641 10.052779 5.636732 7.076953 46 H 2.444745 5.667244 7.853638 5.657752 4.703849 47 H 5.835229 9.704727 11.608658 3.487455 8.849251 48 H 4.842001 7.573318 9.788573 3.491752 7.115572 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529642 3.903106 3.068515 0.000000 15 C 1.502261 2.881083 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482293 17 C 3.550555 3.642472 1.395775 3.601657 4.884644 18 C 3.663709 4.373638 5.853220 4.278157 2.216762 19 C 4.447357 4.371851 2.449456 4.873489 5.823140 20 C 4.730511 4.799567 2.439733 4.669543 6.144467 21 C 4.799525 2.524810 3.397125 5.990145 5.388676 22 C 3.912754 4.485397 6.146257 4.781227 2.437355 23 C 5.070583 5.068840 2.795994 5.193441 6.515971 24 C 4.920836 5.486474 6.971305 5.317295 3.576346 25 C 5.569214 3.463472 4.003483 6.467330 6.133067 26 C 6.151733 6.646259 8.278822 6.580466 4.721857 27 C 5.191327 5.704642 6.952373 5.363966 4.109774 28 C 7.340058 7.765146 9.369790 7.652359 5.968853 29 C 6.552474 6.973211 8.216022 6.630104 5.495409 30 C 7.515826 7.910958 9.345827 7.677571 6.295675 31 C 8.889097 9.231032 10.638659 8.981224 7.706391 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741916 1.088946 2.866475 4.219519 3.052874 35 H 2.160986 4.174179 3.533959 1.090877 2.732916 36 H 2.169506 4.237268 2.696319 1.093251 3.441287 37 H 2.165775 4.704278 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709344 3.775491 3.728407 39 H 3.728232 3.887079 2.129099 3.586933 4.898418 40 H 5.167061 5.049547 3.426738 5.665437 6.474272 41 H 5.611495 5.714214 3.426394 5.367359 6.999817 42 H 4.961071 2.863639 3.702395 6.235240 5.549648 43 H 4.950102 5.346894 7.144500 5.831239 3.498585 44 H 6.419992 4.446146 4.796320 7.181422 6.979360 45 H 6.339325 6.845398 8.564274 6.879348 4.850026 46 H 4.532389 5.080775 6.087435 4.612847 3.698062 47 H 8.283566 8.682882 10.364397 8.624576 6.868904 48 H 7.016648 7.394572 8.453136 6.966594 6.129119 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785609 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418196 4.103056 6.809814 4.130960 4.722904 22 C 6.634617 7.237747 1.373191 7.995889 8.515456 23 C 2.370772 2.388284 8.606834 1.388908 1.387969 24 C 7.866106 7.703991 1.467808 9.219246 9.080188 25 C 4.583484 4.098609 7.262496 5.181816 4.745931 26 C 9.093471 9.071749 2.508740 10.461132 10.444407 27 C 8.031933 7.449366 2.476685 9.332391 8.826354 28 C 10.276632 10.049846 3.777742 11.634810 11.433416 29 C 9.346395 8.606790 3.756700 10.627018 9.970107 30 C 10.394022 9.846145 4.267507 11.714316 11.222775 31 C 11.732656 11.054490 5.696757 13.036373 12.418703 32 H 2.754105 3.837007 4.316357 3.981997 4.808247 33 H 4.122629 4.470439 3.578364 5.447832 5.721386 34 H 2.913906 4.171442 4.667891 4.197606 5.168461 35 H 4.574477 3.812151 4.068038 5.598458 4.977180 36 H 3.397580 2.968707 5.339139 4.182326 3.826913 37 H 4.575661 4.603041 4.330641 5.541917 5.561464 38 H 3.983906 2.881602 4.847935 5.033956 4.193098 39 H 3.353242 1.084438 6.520217 3.869965 2.151084 40 H 2.154525 3.869361 8.638892 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321684 4.597419 7.073045 3.959609 5.097020 43 H 7.551609 8.273534 2.218440 8.904091 9.539432 44 H 5.464852 4.624645 7.983969 5.941422 5.158421 45 H 9.236175 9.481603 2.741120 10.608032 10.829785 46 H 7.248692 6.472821 2.661148 8.503894 7.838987 47 H 11.220541 11.088753 4.656948 12.588052 12.471328 48 H 9.671665 8.674381 4.626699 10.894546 10.001354 21 22 23 24 25 21 C 0.000000 22 C 6.830913 0.000000 23 C 4.712968 8.823592 0.000000 24 C 7.818134 2.537823 9.737701 0.000000 25 C 2.087147 7.641167 5.230770 7.970371 0.000000 26 C 8.920005 3.035044 11.051849 1.402920 9.145345 27 C 7.923275 3.766521 9.658373 1.403105 7.717667 28 C 9.957464 4.416211 12.139255 2.424540 9.969414 29 C 9.072189 4.950323 10.880102 2.424688 8.673000 30 C 10.029403 5.215541 12.065328 2.799977 9.757809 31 C 11.259728 6.621171 13.324544 4.229256 10.837061 32 H 4.794826 4.235886 4.841730 5.688578 5.922447 33 H 3.252364 3.764120 6.105016 4.580780 3.887726 34 H 2.648850 4.459151 5.152743 5.927751 4.131732 35 H 6.298034 4.864041 5.739786 4.855322 6.446911 36 H 5.964617 5.803992 4.337256 6.372017 6.411039 37 H 6.875161 4.702332 5.954264 5.378798 7.495197 38 H 3.676527 5.578212 5.086713 5.514815 3.138913 39 H 4.574334 7.202072 3.376877 7.304541 4.135083 40 H 4.612957 8.512981 2.163377 9.950800 5.907856 41 H 5.540606 9.384136 2.145529 9.744868 5.232630 42 H 1.080805 6.891303 4.799881 8.200877 3.147107 43 H 7.560205 1.081076 9.794801 2.946590 8.434236 44 H 3.132076 8.475679 5.778778 8.555206 1.081067 45 H 9.111723 2.745395 11.316582 2.163512 9.562261 46 H 7.258001 4.022658 8.734265 2.146587 6.942342 47 H 10.845782 5.084065 13.141093 3.409975 10.917033 48 H 9.366032 5.891496 11.014408 3.410213 8.734616 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812627 6.127970 8.077156 7.506250 8.384047 33 H 5.692845 4.836606 6.776300 6.072256 6.942394 34 H 6.976417 6.361803 8.189929 7.671535 8.499660 35 H 6.175505 4.653173 7.112675 5.833085 6.969411 36 H 7.656979 6.333593 8.709462 7.566456 8.673581 37 H 6.515638 5.584482 7.613271 6.829167 7.753755 38 H 6.857551 5.123419 7.696291 6.194131 7.411253 39 H 8.699359 6.870711 9.568418 7.934345 9.231990 40 H 11.136053 10.171208 12.359096 11.493722 12.526814 41 H 11.131782 9.360252 12.045738 10.422738 11.726782 42 H 9.237781 8.468659 10.358269 9.676422 10.560776 43 H 2.933861 4.309151 4.265563 5.311128 5.296179 44 H 9.732518 8.151781 10.447834 8.987463 10.109512 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254314 3.315311 0.000000 34 H 9.860559 2.586412 1.779276 0.000000 35 H 8.209487 3.061822 4.262400 4.716025 0.000000 36 H 9.948450 2.505692 4.735634 4.530747 1.776280 37 H 9.061017 2.487798 4.900107 4.856848 1.774644 38 H 8.573002 4.032778 2.551113 3.470921 3.471070 39 H 10.371390 4.285235 4.506256 4.628189 3.475858 40 H 13.875750 4.519556 6.127139 4.669932 6.483465 41 H 12.857395 5.783724 6.574139 6.173509 5.530224 42 H 11.839567 4.719928 3.649180 2.548088 6.703194 43 H 6.631088 5.175624 4.582820 5.225084 5.926550 44 H 11.093456 6.855923 4.776514 5.183204 7.044357 45 H 4.584413 6.847275 5.922269 7.009764 6.633278 46 H 4.601479 5.550369 4.326317 5.843810 3.811784 47 H 2.671109 8.960847 7.679339 9.041090 8.128087 48 H 2.673002 8.033471 6.550640 8.193950 6.060843 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968044 4.812841 0.000000 39 H 3.090801 4.641434 2.413450 0.000000 40 H 5.004391 6.210147 6.009139 4.953679 0.000000 41 H 4.483353 6.254673 4.749606 2.504938 4.301250 42 H 6.199531 7.012995 4.499666 5.237221 4.204088 43 H 6.850910 5.680140 6.555624 8.257516 9.355005 44 H 7.085541 8.241591 3.658947 4.495534 6.698032 45 H 7.966143 6.713262 7.401886 9.220411 11.195452 46 H 5.504488 4.984671 4.192081 5.839706 9.393572 47 H 9.695149 8.521302 8.735853 10.632251 13.276071 48 H 7.813713 7.251162 6.270347 7.896643 11.817910 41 42 43 44 45 41 H 0.000000 42 H 6.003679 0.000000 43 H 10.426752 7.554464 0.000000 44 H 5.441007 4.163721 9.271370 0.000000 45 H 11.588568 9.308063 2.291570 10.231732 0.000000 46 H 8.329002 7.866815 4.771075 7.348417 4.296628 47 H 13.103846 11.201910 4.726096 11.404343 2.462559 48 H 10.348266 10.060818 6.330361 8.927317 4.962018 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864659 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3649876838 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3106437662 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1350 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2813 2466. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000294 -0.000000805 -0.000000624 2 9 0.000000236 -0.000000270 0.000000258 3 9 -0.000000286 0.000000900 0.000000895 4 8 -0.000000106 0.000000397 0.000000244 5 7 0.000000252 -0.000000113 0.000000946 6 7 0.000000018 -0.000000132 -0.000000544 7 7 0.000000230 0.000000238 0.000001041 8 7 0.000000442 0.000000066 0.000001612 9 7 -0.000000188 -0.000000120 -0.000001100 10 6 -0.000000025 0.000000073 0.000000186 11 6 -0.000000140 0.000000090 -0.000000306 12 6 0.000000251 -0.000000219 0.000000476 13 6 -0.000000122 0.000000354 0.000000336 14 6 -0.000000286 0.000000267 -0.000000629 15 6 0.000000067 -0.000000368 -0.000000409 16 6 0.000000019 0.000000122 0.000000458 17 6 -0.000000253 0.000000730 0.000000575 18 6 0.000000044 -0.000000511 -0.000000766 19 6 0.000000059 0.000000308 0.000000673 20 6 -0.000000364 0.000000935 0.000000674 21 6 0.000000357 -0.000000111 0.000001211 22 6 0.000000354 -0.000000896 -0.000000718 23 6 -0.000000272 0.000000722 0.000000647 24 6 0.000000018 -0.000000452 -0.000000765 25 6 0.000000042 0.000000286 0.000001594 26 6 0.000000222 -0.000000708 -0.000000984 27 6 -0.000000135 -0.000000071 -0.000000716 28 6 0.000000111 -0.000000643 -0.000001068 29 6 -0.000000163 0.000000010 -0.000000719 30 6 -0.000000069 -0.000000265 -0.000000955 31 6 -0.000000158 -0.000000211 -0.000001007 32 1 0.000000044 -0.000000202 -0.000000319 33 1 0.000000294 -0.000000345 0.000000377 34 1 0.000000357 -0.000000454 0.000000390 35 1 -0.000000419 0.000000465 -0.000000571 36 1 -0.000000396 0.000000505 -0.000000467 37 1 -0.000000340 0.000000183 -0.000000916 38 1 -0.000000157 0.000000431 0.000000498 39 1 -0.000000397 0.000000911 0.000000458 40 1 0.000000055 0.000000138 0.000000620 41 1 -0.000000520 0.000001256 0.000000765 42 1 0.000000524 -0.000000395 0.000001195 43 1 0.000000442 -0.000001188 -0.000000810 44 1 0.000000164 0.000000503 0.000001727 45 1 0.000000291 -0.000000995 -0.000001106 46 1 -0.000000219 0.000000154 -0.000000469 47 1 0.000000163 -0.000000870 -0.000001260 48 1 -0.000000334 0.000000301 -0.000000627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001727 RMS 0.000000588 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 0.000000026 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 44 DE= -3.18D-12 DEPred=-9.57D-12 R= 3.32D-01 Trust test= 3.32D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00129 0.00322 0.00370 0.00469 0.00543 Eigenvalues --- 0.00813 0.01007 0.01331 0.01390 0.01518 Eigenvalues --- 0.01813 0.01862 0.01896 0.02046 0.02060 Eigenvalues --- 0.02122 0.02131 0.02159 0.02163 0.02171 Eigenvalues --- 0.02177 0.02196 0.02201 0.02210 0.02223 Eigenvalues --- 0.02240 0.02244 0.02255 0.02265 0.02394 Eigenvalues --- 0.02471 0.02485 0.02516 0.02813 0.04002 Eigenvalues --- 0.04744 0.04960 0.05085 0.05495 0.05648 Eigenvalues --- 0.05686 0.05700 0.05909 0.06596 0.06733 Eigenvalues --- 0.07445 0.07969 0.08341 0.09213 0.12503 Eigenvalues --- 0.14636 0.15203 0.15843 0.15920 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16011 Eigenvalues --- 0.16026 0.16084 0.16211 0.16635 0.17066 Eigenvalues --- 0.17302 0.19449 0.20312 0.21842 0.22258 Eigenvalues --- 0.22675 0.22841 0.23397 0.23904 0.24066 Eigenvalues --- 0.24534 0.24715 0.24836 0.24996 0.25012 Eigenvalues --- 0.25188 0.25666 0.25868 0.26456 0.27385 Eigenvalues --- 0.28276 0.29051 0.29592 0.31698 0.31933 Eigenvalues --- 0.32856 0.33490 0.34241 0.34429 0.34453 Eigenvalues --- 0.34475 0.34641 0.34764 0.35053 0.35330 Eigenvalues --- 0.35348 0.35374 0.35439 0.35480 0.35541 Eigenvalues --- 0.35649 0.35897 0.35937 0.36038 0.36207 Eigenvalues --- 0.37167 0.41034 0.41655 0.42319 0.42805 Eigenvalues --- 0.42897 0.44722 0.44991 0.45390 0.45961 Eigenvalues --- 0.46487 0.46681 0.47029 0.47466 0.47698 Eigenvalues --- 0.48626 0.49125 0.49694 0.50188 0.52386 Eigenvalues --- 0.52807 0.53898 0.55239 0.56271 0.60674 Eigenvalues --- 0.64540 0.66121 1.26246 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.54491339D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28722166D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59495 0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77376 R34 2.62466 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 1.86151 A3 2.09059 0.00000 0.00000 0.00000 0.00000 2.09060 A4 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 -0.00000 0.00000 -0.00000 -0.00000 2.26832 A6 1.95702 -0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 -0.00000 0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 -0.00000 0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 0.00000 0.00000 -0.00000 -0.00000 1.90030 A11 1.93689 -0.00000 0.00000 0.00000 0.00000 1.93689 A12 1.92264 -0.00000 0.00000 -0.00000 -0.00000 1.92264 A13 1.90726 0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.94453 -0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 -0.00000 0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 -0.00000 0.00000 -0.00000 -0.00000 1.92505 A19 1.91038 -0.00000 0.00000 -0.00000 -0.00000 1.91038 A20 1.88471 0.00000 0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 0.00000 0.00000 0.00000 0.00000 1.90273 A23 1.88349 -0.00000 0.00000 -0.00000 -0.00000 1.88349 A24 1.89623 -0.00000 0.00000 -0.00000 -0.00000 1.89623 A25 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90749 0.00000 0.00000 -0.00000 -0.00000 1.90749 A27 2.14424 -0.00000 0.00000 -0.00000 -0.00000 2.14424 A28 2.10457 0.00000 0.00000 0.00000 0.00000 2.10457 A29 2.03435 0.00000 0.00000 0.00000 0.00000 2.03435 A30 1.91942 0.00000 0.00000 0.00000 0.00000 1.91942 A31 1.92874 0.00000 0.00000 -0.00000 -0.00000 1.92874 A32 1.92369 -0.00000 0.00000 -0.00000 -0.00000 1.92369 A33 1.89949 -0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89706 A35 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12173 -0.00000 0.00000 0.00000 0.00000 2.12173 A38 2.17768 -0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.08186 -0.00000 0.00000 -0.00000 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3.13550 D84 -0.00688 0.00000 0.00000 -0.00000 -0.00000 -0.00688 D85 0.00364 0.00000 0.00000 -0.00000 -0.00000 0.00364 D86 -3.12485 -0.00000 0.00000 -0.00001 -0.00001 -3.12486 D87 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D88 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D89 -2.95858 -0.00000 0.00000 -0.00007 -0.00007 -2.95866 D90 0.18582 -0.00000 0.00000 -0.00008 -0.00008 0.18574 D91 0.20002 -0.00000 0.00000 -0.00008 -0.00008 0.19994 D92 -2.93876 -0.00000 0.00000 -0.00008 -0.00008 -2.93884 D93 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D94 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D95 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D98 -0.00291 -0.00000 0.00000 -0.00000 -0.00000 -0.00291 D99 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D100 3.13945 0.00000 0.00000 -0.00000 -0.00000 3.13945 D101 -3.12983 -0.00000 0.00000 -0.00000 -0.00000 -3.12983 D102 0.02596 -0.00000 0.00000 -0.00001 -0.00001 0.02595 D103 0.00896 0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11844 -0.00000 0.00000 -0.00001 -0.00001 -3.11845 D105 3.13140 0.00000 0.00000 0.00000 0.00000 3.13140 D106 -0.00692 -0.00000 0.00000 0.00000 0.00000 -0.00692 D107 -0.00746 0.00000 0.00000 0.00000 0.00000 -0.00746 D108 3.13740 -0.00000 0.00000 0.00000 0.00000 3.13741 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13922 -0.00000 0.00000 -0.00000 -0.00000 -3.13922 D111 3.12324 0.00000 0.00000 0.00001 0.00001 3.12324 D112 -0.01164 0.00000 0.00000 0.00000 0.00000 -0.01164 D113 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13818 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D116 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00007 D117 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D119 3.13304 0.00000 0.00000 0.00000 0.00000 3.13304 D120 -0.00560 0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000317 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.776965D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748932 -1.664388 2.622765 2 9 0 -3.555854 -0.969141 1.768331 3 9 0 -6.961808 -0.892980 -1.449297 4 8 0 -0.770953 0.251608 -1.224658 5 7 0 -2.109169 1.983781 0.749160 6 7 0 1.548946 -1.080073 0.259546 7 7 0 -1.832930 2.689722 -0.368474 8 7 0 -3.694829 3.487523 0.625675 9 7 0 8.590540 0.979967 -1.725816 10 6 0 -1.492861 -0.226078 -0.115075 11 6 0 -0.877926 -1.596623 0.293736 12 6 0 -1.355132 0.789129 1.047537 13 6 0 -2.971500 -0.419444 -0.464915 14 6 0 -0.803462 -2.546270 -0.903107 15 6 0 0.481908 -1.425982 0.908974 16 6 0 -3.932427 -0.776909 0.480839 17 6 0 -3.422345 -0.231614 -1.772450 18 6 0 2.645811 -0.977204 1.082634 19 6 0 -5.275401 -0.941798 0.182399 20 6 0 -4.759807 -0.387359 -2.124199 21 6 0 -3.227294 2.461598 1.316830 22 6 0 2.399119 -1.256201 2.404359 23 6 0 -5.667101 -0.739840 -1.134739 24 6 0 3.931037 -0.573823 0.499591 25 6 0 -2.812063 3.580253 -0.395589 26 6 0 5.129824 -0.655419 1.223772 27 6 0 3.964138 -0.089786 -0.816964 28 6 0 6.329463 -0.255628 0.656745 29 6 0 5.159003 0.311225 -1.394586 30 6 0 6.349588 0.232032 -0.658462 31 6 0 7.584889 0.644199 -1.247520 32 1 0 -1.542630 -2.019851 1.054475 33 1 0 -0.300455 1.052195 1.158499 34 1 0 -1.726036 0.385118 1.988286 35 1 0 -0.126057 -2.143082 -1.657146 36 1 0 -1.792340 -2.676691 -1.350666 37 1 0 -0.432888 -3.524746 -0.586528 38 1 0 -0.969632 1.204776 -1.298555 39 1 0 -2.689629 0.037811 -2.525141 40 1 0 -5.988798 -1.215307 0.951080 41 1 0 -5.101272 -0.239665 -3.142961 42 1 0 -3.649765 2.040187 2.217979 43 1 0 3.081131 -1.233108 3.242841 44 1 0 -2.880781 4.322625 -1.178448 45 1 0 5.131353 -1.046922 2.236314 46 1 0 3.035164 -0.032198 -1.374412 47 1 0 7.254492 -0.322787 1.220394 48 1 0 5.179403 0.687986 -2.412277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443490 0.000000 3 F 8.753986 4.686091 0.000000 4 O 4.558919 4.266600 6.299781 0.000000 5 N 4.998827 3.442579 6.054508 2.947406 0.000000 6 N 2.562469 5.324258 8.682632 3.059112 4.796742 7 N 5.879778 4.574022 6.348963 2.793787 1.350469 8 N 7.090667 4.602916 5.845295 4.737503 2.188791 9 N 9.348453 12.788392 15.667161 9.403149 11.028006 10 C 3.819704 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367644 2.394352 3.813485 12 C 3.595576 2.907616 6.363842 2.406878 1.443882 13 C 4.992521 2.372978 4.137125 2.422793 2.827204 14 C 3.952141 4.147237 6.399759 2.816482 4.995620 15 C 1.750776 4.153399 7.826522 2.989374 4.285523 16 C 5.224039 1.355136 3.593890 3.736507 3.319289 17 C 6.226580 3.619240 3.615195 2.750174 3.604292 18 C 2.538183 6.239463 9.936001 4.302075 5.611460 19 C 6.539886 2.339395 2.347080 4.867657 4.348017 20 C 7.383135 4.115794 2.357955 4.138649 4.572131 21 C 5.877040 3.475885 5.731601 4.168552 1.341924 22 C 1.713894 5.995718 10.129637 5.049020 5.793257 23 C 7.492603 3.596909 1.341143 4.996331 4.860665 24 C 3.977812 7.603914 11.070416 5.075734 6.564123 25 C 7.021210 5.092421 6.191971 3.991661 2.086440 26 C 4.708228 8.708384 12.385851 6.452648 7.719693 27 C 4.964741 8.000456 10.973662 4.764856 6.605868 28 C 6.082119 9.973175 13.472176 7.362939 8.731209 29 C 6.284176 9.359065 12.180606 5.932689 7.760117 30 C 6.762411 10.268881 13.382240 7.143043 8.752177 31 C 8.187734 11.653943 14.629082 8.365091 9.987792 32 H 2.799490 2.380473 6.075047 3.308996 4.055028 33 H 3.259618 3.880118 7.413362 2.557683 2.075297 34 H 3.275440 2.287057 6.392481 3.354552 2.058627 35 H 4.394586 4.987538 6.952226 2.517434 5.172431 36 H 4.824000 3.969111 5.469437 3.103876 5.121489 37 H 3.893224 4.672194 7.092063 3.844782 5.910825 38 H 5.153863 4.562920 6.350550 0.976454 2.469520 39 H 6.420445 4.494240 4.502813 2.327721 3.852893 40 H 6.956523 2.578316 2.610067 5.840512 5.032540 41 H 8.336565 5.200119 2.599406 4.761607 5.389341 42 H 5.765090 3.044185 5.746479 4.830975 2.129330 43 H 2.451459 6.803927 11.090197 6.082884 6.595911 44 H 7.966702 6.094424 6.628022 4.585486 3.127499 45 H 4.442547 8.700151 12.643258 6.964318 7.988864 46 H 4.885521 7.361808 10.034242 3.819620 5.919282 47 H 6.788877 10.843505 14.476034 8.409279 9.655075 48 H 7.107347 9.824880 12.281522 6.083387 8.049662 6 7 8 9 10 6 N 0.000000 7 N 5.103220 0.000000 8 N 6.963775 2.256432 0.000000 9 N 7.600623 10.649618 12.757258 0.000000 10 C 3.181547 2.946481 4.380435 10.282218 0.000000 11 C 2.481473 4.441094 5.821827 10.018446 1.556813 12 C 3.542388 2.417774 3.596315 10.326872 1.549607 13 C 4.625550 3.312485 4.120313 11.714478 1.531715 14 C 3.005882 5.362952 6.863224 10.067695 2.545497 15 C 1.296140 4.891766 6.455070 8.858929 2.527481 16 C 5.494209 4.140864 4.273502 12.836691 2.570995 17 C 5.437152 3.609930 4.433648 12.073918 2.543586 18 C 1.375197 5.967511 7.768290 6.859862 4.373478 19 C 6.826184 5.034085 4.723726 14.127944 3.861134 20 C 6.779563 4.595390 4.869363 13.426096 3.838689 21 C 6.039351 2.199213 1.322424 12.292848 3.504599 22 C 2.313879 6.416319 7.924824 7.771261 4.749338 23 C 7.357386 5.200954 4.985931 14.373150 4.327580 24 C 2.447093 6.680388 8.640848 5.392371 5.469681 25 C 6.416092 1.323813 1.353091 11.770741 4.038209 26 C 3.732659 7.887025 9.767097 4.832299 6.770288 27 C 2.823596 6.444595 8.575438 4.834664 5.503641 28 C 4.867321 8.737896 10.700401 3.509382 7.860365 29 C 4.207656 7.456358 9.620845 3.511748 6.795081 30 C 5.060683 8.548563 10.636613 2.592396 7.874588 31 C 6.455770 9.677407 11.782419 1.163117 9.189415 32 H 3.327603 4.928401 5.928490 10.927491 2.141949 33 H 2.962257 2.713231 4.211472 9.347421 2.162823 34 H 3.982567 3.298021 3.918899 10.980899 2.202740 35 H 2.758502 5.284892 7.046355 9.259439 2.814434 36 H 4.038090 5.455707 6.747068 11.014358 2.760774 37 H 3.258824 6.373953 7.828258 10.149515 3.496716 38 H 3.740515 1.953305 4.042313 9.572355 1.929180 39 H 5.193234 3.523887 4.778974 11.347634 2.703759 40 H 7.570608 5.853351 5.242594 14.984729 4.725327 41 H 7.517230 5.192412 5.483852 13.818882 4.710510 42 H 6.371662 3.226844 2.152265 12.903590 3.902734 43 H 3.357240 7.251082 8.662999 7.742018 5.762908 44 H 7.132983 2.102479 2.148239 11.960944 4.873169 45 H 4.091741 8.321579 10.052703 5.636730 7.076936 46 H 2.444730 5.667372 7.853763 5.657752 4.703884 47 H 5.835235 9.704687 11.608608 3.487455 8.849238 48 H 4.841992 7.573434 9.788696 3.491753 7.115599 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482293 17 C 3.550554 3.642473 1.395775 3.601657 4.884644 18 C 3.663710 4.373638 5.853221 4.278157 2.216762 19 C 4.447356 4.371851 2.449455 4.873489 5.823140 20 C 4.730511 4.799568 2.439733 4.669543 6.144466 21 C 4.799522 2.524810 3.397123 5.990144 5.388674 22 C 3.912754 4.485392 6.146255 4.781228 2.437354 23 C 5.070583 5.068841 2.795994 5.193441 6.515971 24 C 4.920836 5.486480 6.971307 5.317292 3.576347 25 C 5.569210 3.463471 4.003473 6.467328 6.133068 26 C 6.151739 6.646234 8.278816 6.580488 4.721862 27 C 5.191320 5.704690 6.952387 5.363930 4.109770 28 C 7.340062 7.765130 9.369785 7.652373 5.968856 29 C 6.552467 6.973256 8.216035 6.630069 5.495406 30 C 7.515825 7.910973 9.345831 7.677561 6.295675 31 C 8.889095 9.231049 10.638663 8.981211 7.706390 32 H 1.095297 2.815239 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177582 2.610693 34 H 2.741914 1.088946 2.866478 4.219519 3.052871 35 H 2.160986 4.174181 3.533962 1.090877 2.732915 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012760 1.093144 2.734628 38 H 3.223606 2.413611 2.709339 3.775492 3.728410 39 H 3.728232 3.887080 2.129099 3.586934 4.898417 40 H 5.167061 5.049548 3.426738 5.665438 6.474273 41 H 5.611494 5.714215 3.426394 5.367358 6.999816 42 H 4.961068 2.863638 3.702398 6.235239 5.549644 43 H 4.950101 5.346890 7.144498 5.831239 3.498584 44 H 6.419988 4.446145 4.796308 7.181419 6.979362 45 H 6.339339 6.845346 8.564263 6.879393 4.850036 46 H 4.532375 5.080858 6.087459 4.612780 3.698054 47 H 8.283573 8.682849 10.364387 8.624602 6.868909 48 H 7.016636 7.394639 8.453155 6.966540 6.129113 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608744 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418190 4.103058 6.809815 4.130954 4.722905 22 C 6.634615 7.237745 1.373191 7.995887 8.515454 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866108 7.703992 1.467808 9.219247 9.080188 25 C 4.583471 4.098600 7.262503 5.181800 4.745919 26 C 9.093465 9.071744 2.508741 10.461127 10.444404 27 C 8.031947 7.449375 2.476685 9.332403 8.826361 28 C 10.276628 10.049842 3.777743 11.634806 11.433413 29 C 9.346408 8.606798 3.756700 10.627028 9.970113 30 C 10.394027 9.846146 4.267508 11.714320 11.222776 31 C 11.732662 11.054492 5.696758 13.036377 12.418704 32 H 2.754104 3.837007 4.316358 3.981996 4.808246 33 H 4.122629 4.470439 3.578366 5.447832 5.721385 34 H 2.913909 4.171445 4.667888 4.197610 5.168465 35 H 4.574479 3.812154 4.068036 5.598460 4.977183 36 H 3.397580 2.968706 5.339138 4.182326 3.826912 37 H 4.575659 4.603040 4.330642 5.541914 5.561462 38 H 3.983902 2.881595 4.847941 5.033950 4.193091 39 H 3.353242 1.084438 6.520217 3.869964 2.151084 40 H 2.154526 3.869361 8.638894 1.083796 3.413687 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321684 4.597426 7.073043 3.959611 5.097027 43 H 7.551607 8.273532 2.218442 8.904089 9.539430 44 H 5.464837 4.624632 7.983978 5.941402 5.158404 45 H 9.236163 9.481596 2.741123 10.608023 10.829781 46 H 7.248716 6.472837 2.661148 8.503913 7.838999 47 H 11.220532 11.088745 4.656949 12.588043 12.471322 48 H 9.671685 8.674394 4.626699 10.894562 10.001363 21 22 23 24 25 21 C 0.000000 22 C 6.830906 0.000000 23 C 4.712966 8.823590 0.000000 24 C 7.818143 2.537825 9.737702 0.000000 25 C 2.087147 7.641165 5.230754 7.970388 0.000000 26 C 8.919971 3.035041 11.051845 1.402921 9.145316 27 C 7.923341 3.766528 9.658381 1.403105 7.717748 28 C 9.957442 4.416210 12.139252 2.424540 9.969397 29 C 9.072257 4.950330 10.880109 2.424689 8.673086 30 C 10.029427 5.215546 12.065330 2.799978 9.757844 31 C 11.259758 6.621175 13.324546 4.229257 10.837103 32 H 4.794821 4.235886 4.841730 5.688578 5.922440 33 H 3.252364 3.764115 6.105016 4.580788 3.887729 34 H 2.648848 4.459142 5.152747 5.927753 4.131731 35 H 6.298038 4.864040 5.739788 4.855316 6.446915 36 H 5.964615 5.803993 4.337256 6.372013 6.411033 37 H 6.875158 4.702336 5.954261 5.378796 7.495194 38 H 3.676530 5.578213 5.086706 5.514825 3.138915 39 H 4.574338 7.202069 3.376877 7.304541 4.135079 40 H 4.612950 8.512981 2.163376 9.950803 5.907839 41 H 5.540609 9.384134 2.145529 9.744868 5.232619 42 H 1.080805 6.891292 4.799886 8.200882 3.147107 43 H 7.560199 1.081076 9.794799 2.946594 8.434237 44 H 3.132076 8.475680 5.778757 8.555225 1.081067 45 H 9.111649 2.745385 11.316577 2.163513 9.562192 46 H 7.258112 4.022667 8.734279 2.146586 6.942475 47 H 10.845734 5.084062 13.141087 3.409975 10.916989 48 H 9.366136 5.891505 11.014420 3.410213 8.734745 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812633 6.127963 8.077161 7.506244 8.384046 33 H 5.692814 4.836665 6.776280 6.072310 6.942412 34 H 6.976390 6.361843 8.189911 7.671574 8.499672 35 H 6.175525 4.653130 7.112687 5.833045 6.969398 36 H 7.656999 6.333558 8.709474 7.566422 8.673570 37 H 6.515672 5.584432 7.613295 6.829119 7.753743 38 H 6.857538 5.123466 7.696283 6.194176 7.411270 39 H 8.699355 6.870719 9.568414 7.934352 9.231991 40 H 11.136049 10.171220 12.359093 11.493734 12.526819 41 H 11.131780 9.360255 12.045735 10.422741 11.726782 42 H 9.237744 8.468718 10.358244 9.676483 10.560795 43 H 2.933855 4.309165 4.265563 5.311143 5.296188 44 H 9.732491 8.151868 10.447819 8.987556 10.109552 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395079 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783044 0.000000 33 H 8.254334 3.315311 0.000000 34 H 9.860573 2.586410 1.779276 0.000000 35 H 8.209471 3.061822 4.262401 4.716026 0.000000 36 H 9.948436 2.505693 4.735633 4.530748 1.776280 37 H 9.061002 2.487796 4.900107 4.856845 1.774644 38 H 8.573021 4.032777 2.551115 3.470923 3.471074 39 H 10.371391 4.285234 4.506255 4.628192 3.475862 40 H 13.875756 4.519557 6.127140 4.669935 6.483467 41 H 12.857394 5.783724 6.574139 6.173513 5.530227 42 H 11.839591 4.719922 3.649179 2.548086 6.703197 43 H 6.631099 5.175623 4.582818 5.225076 5.926548 44 H 11.093504 6.855916 4.776517 5.183203 7.044361 45 H 4.584412 6.847290 5.922205 7.009711 6.633321 46 H 4.601479 5.550356 4.326419 5.843879 3.811704 47 H 2.671109 8.960855 7.679299 9.041055 8.128112 48 H 2.673002 8.033460 6.550720 8.194009 6.060781 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968041 4.812843 0.000000 39 H 3.090799 4.641434 2.413444 0.000000 40 H 5.004392 6.210144 6.009134 4.953679 0.000000 41 H 4.483352 6.254671 4.749599 2.504938 4.301250 42 H 6.199531 7.012991 4.499670 5.237228 4.204088 43 H 6.850910 5.680141 6.555626 8.257514 9.355004 44 H 7.085533 8.241588 3.658947 4.495526 6.698011 45 H 7.966185 6.713332 7.401855 9.220405 11.195443 46 H 5.504426 4.984580 4.192166 5.839721 9.393592 47 H 9.695174 8.521345 8.735832 10.632244 13.276064 48 H 7.813659 7.251088 6.270413 7.896654 11.817928 41 42 43 44 45 41 H 0.000000 42 H 6.003688 0.000000 43 H 10.426750 7.554453 0.000000 44 H 5.440990 4.163721 9.271373 0.000000 45 H 11.588566 9.307986 2.291544 10.231663 0.000000 46 H 8.329010 7.866914 4.771092 7.348557 4.296628 47 H 13.103842 11.201859 4.726090 11.404300 2.462557 48 H 10.348271 10.060911 6.330380 8.927458 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864664 0.0631279 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3650088261 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3106648987 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1350 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1350 251. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000324 -0.000000872 -0.000000450 2 9 0.000000196 -0.000000277 0.000000400 3 9 -0.000000348 0.000000895 0.000000840 4 8 -0.000000251 0.000000322 0.000000142 5 7 0.000000215 -0.000000182 0.000000988 6 7 -0.000000169 -0.000000336 -0.000000397 7 7 -0.000000057 0.000000152 0.000001093 8 7 0.000000396 0.000000038 0.000001378 9 7 -0.000000270 -0.000000152 -0.000001047 10 6 -0.000000036 0.000000274 0.000000219 11 6 0.000000155 -0.000000296 -0.000000254 12 6 0.000000320 -0.000000193 0.000000396 13 6 -0.000000078 0.000000276 0.000000497 14 6 -0.000000400 0.000000378 -0.000000470 15 6 0.000000079 -0.000000138 -0.000000763 16 6 0.000000136 0.000000153 0.000000371 17 6 -0.000000352 0.000000763 0.000000369 18 6 0.000000284 -0.000000473 -0.000000582 19 6 -0.000000252 0.000000316 0.000000408 20 6 -0.000000373 0.000000941 0.000000633 21 6 0.000000555 -0.000000137 0.000001309 22 6 0.000000243 -0.000000861 -0.000000832 23 6 -0.000000055 0.000000705 0.000000947 24 6 -0.000000003 -0.000000455 -0.000000838 25 6 0.000000296 0.000000543 0.000001540 26 6 0.000000173 -0.000000723 -0.000001049 27 6 -0.000000078 -0.000000034 -0.000000588 28 6 0.000000057 -0.000000657 -0.000001210 29 6 -0.000000211 0.000000038 -0.000000688 30 6 -0.000000125 -0.000000320 -0.000000859 31 6 -0.000000057 -0.000000140 -0.000001099 32 1 0.000000030 -0.000000218 -0.000000309 33 1 0.000000238 -0.000000269 0.000000386 34 1 0.000000336 -0.000000486 0.000000415 35 1 -0.000000384 0.000000494 -0.000000613 36 1 -0.000000408 0.000000490 -0.000000480 37 1 -0.000000319 0.000000181 -0.000000974 38 1 -0.000000057 0.000000457 0.000000567 39 1 -0.000000386 0.000000908 0.000000457 40 1 0.000000137 0.000000141 0.000000672 41 1 -0.000000501 0.000001255 0.000000786 42 1 0.000000469 -0.000000446 0.000001228 43 1 0.000000487 -0.000001141 -0.000000851 44 1 0.000000087 0.000000538 0.000001745 45 1 0.000000308 -0.000001077 -0.000001083 46 1 -0.000000204 0.000000195 -0.000000510 47 1 0.000000194 -0.000000908 -0.000001218 48 1 -0.000000341 0.000000336 -0.000000620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001745 RMS 0.000000595 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 0.000000056 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 45 DE= 1.32D-11 DEPred=-1.78D-11 R=-7.42D-01 Trust test=-7.42D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00151 0.00306 0.00369 0.00455 0.00543 Eigenvalues --- 0.00815 0.01009 0.01308 0.01393 0.01519 Eigenvalues --- 0.01813 0.01863 0.01897 0.02046 0.02060 Eigenvalues --- 0.02122 0.02131 0.02159 0.02163 0.02172 Eigenvalues --- 0.02177 0.02196 0.02201 0.02210 0.02223 Eigenvalues --- 0.02239 0.02244 0.02255 0.02264 0.02395 Eigenvalues --- 0.02469 0.02488 0.02515 0.02814 0.04002 Eigenvalues --- 0.04741 0.04959 0.05077 0.05482 0.05647 Eigenvalues --- 0.05683 0.05700 0.05903 0.06587 0.06738 Eigenvalues --- 0.07440 0.07974 0.08334 0.09214 0.12495 Eigenvalues --- 0.14625 0.15178 0.15827 0.15914 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16010 Eigenvalues --- 0.16016 0.16086 0.16201 0.16635 0.17058 Eigenvalues --- 0.17293 0.19467 0.20313 0.21839 0.22255 Eigenvalues --- 0.22674 0.22828 0.23388 0.23888 0.24048 Eigenvalues --- 0.24528 0.24690 0.24831 0.24995 0.25010 Eigenvalues --- 0.25184 0.25663 0.25867 0.26456 0.27400 Eigenvalues --- 0.28275 0.29045 0.29596 0.31679 0.31930 Eigenvalues --- 0.32860 0.33478 0.34242 0.34425 0.34453 Eigenvalues --- 0.34476 0.34642 0.34757 0.35055 0.35328 Eigenvalues --- 0.35348 0.35371 0.35438 0.35478 0.35542 Eigenvalues --- 0.35655 0.35897 0.35940 0.36035 0.36203 Eigenvalues --- 0.37187 0.41013 0.41646 0.42314 0.42793 Eigenvalues --- 0.42889 0.44735 0.44951 0.45366 0.45960 Eigenvalues --- 0.46484 0.46660 0.47031 0.47465 0.47696 Eigenvalues --- 0.48624 0.49142 0.49670 0.50176 0.52397 Eigenvalues --- 0.52807 0.53884 0.55192 0.56270 0.60651 Eigenvalues --- 0.64539 0.66046 1.26201 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-5.54087831D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.39019 0.60981 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003020 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 -0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 -0.00000 0.00000 -0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 -0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 -0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 0.00000 -0.00000 0.00000 2.59875 R12 2.50164 -0.00000 -0.00000 0.00000 0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 -0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 -0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 -0.00000 -0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 -0.00000 -0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 -0.00000 0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 -0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 -0.00000 -0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 0.00000 -0.00000 0.00000 -0.00000 2.04929 R32 2.59496 -0.00000 -0.00000 -0.00000 -0.00000 2.59496 R33 2.77376 -0.00000 -0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 -0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 -0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04954 -0.00000 -0.00000 -0.00000 -0.00000 2.04954 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 -0.00000 -0.00000 0.00000 -0.00000 2.65114 R41 2.65149 -0.00000 -0.00000 0.00000 -0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 -0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 0.00000 0.00000 -0.00000 0.00000 2.05021 R47 2.65100 -0.00000 -0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 0.00000 0.00000 -0.00000 0.00000 2.05093 R49 2.64942 -0.00000 0.00000 -0.00000 0.00000 2.64942 R50 2.05108 0.00000 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0.00318 0.00000 -0.00000 -0.00000 -0.00000 0.00318 D80 -3.13574 0.00000 -0.00000 -0.00000 -0.00000 -3.13574 D81 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D82 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D83 3.13550 -0.00000 0.00000 0.00000 0.00000 3.13550 D84 -0.00688 -0.00000 0.00000 0.00000 0.00000 -0.00688 D85 0.00364 -0.00000 0.00000 -0.00000 0.00000 0.00364 D86 -3.12486 0.00000 0.00001 -0.00000 0.00001 -3.12485 D87 3.12882 -0.00000 -0.00000 -0.00000 -0.00000 3.12882 D88 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D89 -2.95866 0.00000 0.00005 -0.00000 0.00005 -2.95861 D90 0.18574 0.00000 0.00005 0.00000 0.00005 0.18579 D91 0.19994 0.00000 0.00005 -0.00000 0.00005 0.19999 D92 -2.93884 0.00000 0.00005 -0.00000 0.00005 -2.93879 D93 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D94 0.00085 -0.00000 -0.00000 0.00000 -0.00000 0.00085 D95 -0.00239 -0.00000 -0.00000 0.00000 -0.00000 -0.00239 D96 3.13976 -0.00000 -0.00000 0.00000 -0.00000 3.13976 D97 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00291 0.00000 0.00000 -0.00000 0.00000 -0.00291 D99 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D100 3.13945 -0.00000 0.00000 -0.00000 0.00000 3.13945 D101 -3.12983 0.00000 0.00000 -0.00000 0.00000 -3.12983 D102 0.02595 0.00000 0.00001 0.00000 0.00001 0.02595 D103 0.00896 -0.00000 0.00000 -0.00000 0.00000 0.00896 D104 -3.11845 0.00000 0.00001 -0.00000 0.00001 -3.11844 D105 3.13140 -0.00000 -0.00000 -0.00000 -0.00000 3.13140 D106 -0.00692 0.00000 -0.00000 -0.00000 -0.00000 -0.00692 D107 -0.00746 -0.00000 -0.00000 -0.00000 -0.00000 -0.00746 D108 3.13741 0.00000 -0.00000 0.00000 -0.00000 3.13740 D109 -0.00434 0.00000 -0.00000 0.00000 -0.00000 -0.00434 D110 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13922 D111 3.12324 0.00000 -0.00000 0.00000 -0.00000 3.12324 D112 -0.01164 -0.00000 -0.00000 0.00000 -0.00000 -0.01164 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13818 D115 3.13963 -0.00000 0.00000 -0.00000 0.00000 3.13963 D116 0.00007 -0.00000 0.00000 -0.00000 0.00000 0.00008 D117 -0.00189 -0.00000 -0.00000 -0.00000 -0.00000 -0.00189 D118 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D119 3.13304 -0.00000 -0.00000 0.00000 -0.00000 3.13304 D120 -0.00560 -0.00000 -0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 -0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 -0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 -0.00000 0.00000 -0.00000 -0.00161 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=-2.775934D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664388 2.622770 2 9 0 -3.555854 -0.969134 1.768336 3 9 0 -6.961811 -0.892987 -1.449289 4 8 0 -0.770954 0.251595 -1.224662 5 7 0 -2.109164 1.983784 0.749144 6 7 0 1.548944 -1.080075 0.259550 7 7 0 -1.832919 2.689718 -0.368493 8 7 0 -3.694814 3.487535 0.625650 9 7 0 8.590532 0.979991 -1.725808 10 6 0 -1.492861 -0.226083 -0.115076 11 6 0 -0.877928 -1.596627 0.293743 12 6 0 -1.355131 0.789131 1.047530 13 6 0 -2.971501 -0.419449 -0.464913 14 6 0 -0.803466 -2.546280 -0.903095 15 6 0 0.481908 -1.425983 0.908980 16 6 0 -3.932428 -0.776909 0.480844 17 6 0 -3.422347 -0.231626 -1.772448 18 6 0 2.645811 -0.977206 1.082636 19 6 0 -5.275402 -0.941798 0.182406 20 6 0 -4.759810 -0.387371 -2.124196 21 6 0 -3.227287 2.461610 1.316810 22 6 0 2.399120 -1.256202 2.404362 23 6 0 -5.667103 -0.739846 -1.134732 24 6 0 3.931035 -0.573823 0.499593 25 6 0 -2.812046 3.580255 -0.395613 26 6 0 5.129830 -0.655470 1.223755 27 6 0 3.964126 -0.089731 -0.816943 28 6 0 6.329468 -0.255673 0.656729 29 6 0 5.158989 0.311287 -1.394562 30 6 0 6.349583 0.232043 -0.658457 31 6 0 7.584883 0.644218 -1.247514 32 1 0 -1.542631 -2.019849 1.054486 33 1 0 -0.300453 1.052196 1.158492 34 1 0 -1.726038 0.385127 1.988281 35 1 0 -0.126062 -2.143095 -1.657136 36 1 0 -1.792345 -2.676704 -1.350651 37 1 0 -0.432890 -3.524754 -0.586512 38 1 0 -0.969627 1.204764 -1.298562 39 1 0 -2.689632 0.037794 -2.525142 40 1 0 -5.988799 -1.215302 0.951090 41 1 0 -5.101275 -0.239682 -3.142958 42 1 0 -3.649762 2.040206 2.217960 43 1 0 3.081134 -1.233104 3.242842 44 1 0 -2.880759 4.322624 -1.178475 45 1 0 5.131365 -1.047021 2.236278 46 1 0 3.035146 -0.032106 -1.374377 47 1 0 7.254504 -0.322872 1.220362 48 1 0 5.179383 0.688091 -2.412238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443493 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558924 4.266601 6.299780 0.000000 5 N 4.998835 3.442584 6.054510 2.947405 0.000000 6 N 2.562469 5.324257 8.682631 3.059111 4.796737 7 N 5.879784 4.574029 6.348970 2.793786 1.350469 8 N 7.090677 4.602927 5.845307 4.737502 2.188791 9 N 9.348452 12.788387 15.667159 9.403145 11.027987 10 C 3.819708 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367645 2.394352 3.813486 12 C 3.595584 2.907618 6.363842 2.406878 1.443882 13 C 4.992524 2.372978 4.137125 2.422793 2.827205 14 C 3.952139 4.147237 6.399759 2.816481 4.995620 15 C 1.750776 4.153399 7.826523 2.989374 4.285523 16 C 5.224042 1.355136 3.593891 3.736507 3.319292 17 C 6.226583 3.619240 3.615195 2.750174 3.604292 18 C 2.538183 6.239463 9.936001 4.302076 5.611458 19 C 6.539888 2.339395 2.347080 4.867657 4.348021 20 C 7.383137 4.115795 2.357955 4.138648 4.572131 21 C 5.877050 3.475894 5.731605 4.168551 1.341924 22 C 1.713894 5.995720 10.129639 5.049024 5.793262 23 C 7.492605 3.596909 1.341143 4.996330 4.860666 24 C 3.977812 7.603913 11.070415 5.075733 6.564117 25 C 7.021217 5.092432 6.191985 3.991661 2.086440 26 C 4.708228 8.708390 12.385852 6.452655 7.719712 27 C 4.964739 8.000445 10.973658 4.764843 6.605827 28 C 6.082118 9.973179 13.472178 7.362944 8.731221 29 C 6.284174 9.359055 12.180602 5.932677 7.760076 30 C 6.762409 10.268877 13.382238 7.143040 8.752162 31 C 8.187732 11.653938 14.629081 8.365087 9.987774 32 H 2.799489 2.380473 6.075048 3.308996 4.055030 33 H 3.259624 3.880118 7.413362 2.557686 2.075297 34 H 3.275450 2.287056 6.392478 3.354552 2.058627 35 H 4.394585 4.987536 6.952224 2.517431 5.172428 36 H 4.823998 3.969111 5.469438 3.103876 5.121489 37 H 3.893220 4.672196 7.092065 3.844780 5.910826 38 H 5.153866 4.562923 6.350554 0.976455 2.469518 39 H 6.420448 4.494241 4.502813 2.327720 3.852891 40 H 6.956524 2.578315 2.610068 5.840512 5.032543 41 H 8.336567 5.200119 2.599406 4.761606 5.389340 42 H 5.765102 3.044192 5.746478 4.830974 2.129330 43 H 2.451460 6.803930 11.090199 6.082887 6.595915 44 H 7.966709 6.094436 6.628040 4.585487 3.127499 45 H 4.442547 8.700162 12.643260 6.964329 7.988905 46 H 4.885519 7.361790 10.034235 3.819594 5.919213 47 H 6.788877 10.843512 14.476037 8.409288 9.655101 48 H 7.107344 9.824864 12.281517 6.083369 8.049601 6 7 8 9 10 6 N 0.000000 7 N 5.103213 0.000000 8 N 6.963770 2.256432 0.000000 9 N 7.600624 10.649592 12.757228 0.000000 10 C 3.181545 2.946482 4.380437 10.282213 0.000000 11 C 2.481472 4.441095 5.821831 10.018448 1.556813 12 C 3.542385 2.417774 3.596316 10.326860 1.549607 13 C 4.625549 3.312490 4.120320 11.714474 1.531716 14 C 3.005884 5.362952 6.863227 10.067704 2.545497 15 C 1.296140 4.891764 6.455071 8.858929 2.527481 16 C 5.494208 4.140871 4.273513 12.836687 2.570995 17 C 5.437152 3.609934 4.433653 12.073916 2.543586 18 C 1.375197 5.967506 7.768287 6.859861 4.373477 19 C 6.826184 5.034093 4.723739 14.127941 3.861135 20 C 6.779562 4.595396 4.869370 13.426095 3.838689 21 C 6.039347 2.199213 1.322424 12.292826 3.504600 22 C 2.313879 6.416321 7.924828 7.771258 4.749340 23 C 7.357386 5.200961 4.985942 14.373148 4.327580 24 C 2.447093 6.680377 8.640839 5.392371 5.469679 25 C 6.416085 1.323813 1.353091 11.770709 4.038212 26 C 3.732656 7.887041 9.767117 4.832299 6.770293 27 C 2.823601 6.444547 8.575388 4.834664 5.503628 28 C 4.867319 8.737904 10.700412 3.509382 7.860369 29 C 4.207660 7.456309 9.620793 3.511748 6.795069 30 C 5.060684 8.548543 10.636591 2.592396 7.874584 31 C 6.455771 9.677383 11.782392 1.163117 9.189411 32 H 3.327603 4.928403 5.928497 10.927492 2.141950 33 H 2.962253 2.713229 4.211471 9.347407 2.162824 34 H 3.982567 3.298021 3.918900 10.980890 2.202739 35 H 2.758505 5.284888 7.046354 9.259450 2.814432 36 H 4.038092 5.455709 6.747073 11.014368 2.760775 37 H 3.258826 6.373953 7.828262 10.149526 3.496716 38 H 3.740509 1.953303 4.042311 9.572341 1.929180 39 H 5.193233 3.523889 4.778974 11.347633 2.703758 40 H 7.570607 5.853359 5.242609 14.984725 4.725327 41 H 7.517230 5.192417 5.483857 13.818883 4.710510 42 H 6.371661 3.226844 2.152265 12.903572 3.902735 43 H 3.357239 7.251083 8.663002 7.742012 5.762911 44 H 7.132976 2.102480 2.148238 11.960907 4.873173 45 H 4.091734 8.321617 10.052749 5.636731 7.076947 46 H 2.444739 5.667291 7.853684 5.657752 4.703862 47 H 5.835231 9.704711 11.608637 3.487455 8.849246 48 H 4.841998 7.573360 9.788617 3.491752 7.115582 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529643 3.903106 3.068515 0.000000 15 C 1.502261 2.881083 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482293 17 C 3.550555 3.642472 1.395775 3.601657 4.884644 18 C 3.663710 4.373638 5.853221 4.278157 2.216762 19 C 4.447357 4.371851 2.449456 4.873488 5.823140 20 C 4.730511 4.799567 2.439733 4.669543 6.144467 21 C 4.799525 2.524810 3.397127 5.990146 5.388676 22 C 3.912754 4.485397 6.146256 4.781227 2.437355 23 C 5.070583 5.068840 2.795994 5.193441 6.515971 24 C 4.920836 5.486477 6.971306 5.317294 3.576347 25 C 5.569213 3.463472 4.003482 6.467331 6.133067 26 C 6.151735 6.646250 8.278820 6.580475 4.721859 27 C 5.191324 5.704661 6.952378 5.363953 4.109772 28 C 7.340060 7.765140 9.369788 7.652365 5.968854 29 C 6.552472 6.973228 8.216027 6.630091 5.495408 30 C 7.515826 7.910964 9.345828 7.677567 6.295675 31 C 8.889096 9.231038 10.638660 8.981219 7.706391 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177582 2.610693 34 H 2.741915 1.088946 2.866476 4.219519 3.052873 35 H 2.160986 4.174180 3.533960 1.090877 2.732916 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709342 3.775491 3.728408 39 H 3.728232 3.887079 2.129099 3.586934 4.898418 40 H 5.167060 5.049547 3.426738 5.665437 6.474272 41 H 5.611495 5.714214 3.426394 5.367359 6.999817 42 H 4.961071 2.863639 3.702398 6.235241 5.549647 43 H 4.950102 5.346894 7.144500 5.831239 3.498585 44 H 6.419992 4.446146 4.796318 7.181422 6.979361 45 H 6.339331 6.845379 8.564270 6.879365 4.850030 46 H 4.532384 5.080806 6.087444 4.612822 3.698059 47 H 8.283569 8.682870 10.364393 8.624586 6.868906 48 H 7.016643 7.394597 8.453143 6.966574 6.129117 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608744 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418197 4.103058 6.809814 4.130961 4.722907 22 C 6.634617 7.237747 1.373191 7.995889 8.515456 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866107 7.703992 1.467808 9.219246 9.080188 25 C 4.583482 4.098608 7.262498 5.181814 4.745929 26 C 9.093469 9.071747 2.508740 10.461130 10.444406 27 C 8.031938 7.449370 2.476685 9.332396 8.826356 28 C 10.276630 10.049844 3.777743 11.634809 11.433415 29 C 9.346400 8.606793 3.756700 10.627021 9.970109 30 C 10.394024 9.846145 4.267507 11.714318 11.222775 31 C 11.732658 11.054491 5.696758 13.036374 12.418703 32 H 2.754105 3.837007 4.316358 3.981997 4.808247 33 H 4.122629 4.470439 3.578365 5.447832 5.721386 34 H 2.913906 4.171442 4.667891 4.197607 5.168461 35 H 4.574477 3.812152 4.068038 5.598458 4.977181 36 H 3.397580 2.968707 5.339139 4.182326 3.826913 37 H 4.575660 4.603041 4.330641 5.541915 5.561464 38 H 3.983905 2.881599 4.847937 5.033954 4.193095 39 H 3.353242 1.084438 6.520217 3.869965 2.151084 40 H 2.154526 3.869361 8.638893 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321687 4.597423 7.073045 3.959613 5.097025 43 H 7.551609 8.273534 2.218441 8.904091 9.539432 44 H 5.464850 4.624642 7.983971 5.941418 5.158418 45 H 9.236171 9.481600 2.741121 10.608029 10.829784 46 H 7.248701 6.472827 2.661148 8.503901 7.838991 47 H 11.220538 11.088750 4.656949 12.588049 12.471325 48 H 9.671672 8.674385 4.626699 10.894551 10.001357 21 22 23 24 25 21 C 0.000000 22 C 6.830912 0.000000 23 C 4.712970 8.823592 0.000000 24 C 7.818137 2.537824 9.737702 0.000000 25 C 2.087147 7.641167 5.230767 7.970376 0.000000 26 C 8.919991 3.035043 11.051848 1.402920 9.145333 27 C 7.923299 3.766524 9.658376 1.403105 7.717696 28 C 9.957454 4.416211 12.139254 2.424540 9.969405 29 C 9.072213 4.950326 10.880104 2.424688 8.673030 30 C 10.029411 5.215543 12.065328 2.799977 9.757820 31 C 11.259737 6.621173 13.324544 4.229256 10.837074 32 H 4.794826 4.235886 4.841730 5.688578 5.922446 33 H 3.252363 3.764119 6.105016 4.580783 3.887727 34 H 2.648849 4.459150 5.152744 5.927753 4.131731 35 H 6.298036 4.864041 5.739786 4.855320 6.446913 36 H 5.964619 5.803992 4.337256 6.372016 6.411039 37 H 6.875162 4.702333 5.954263 5.378797 7.495197 38 H 3.676528 5.578213 5.086711 5.514818 3.138914 39 H 4.574336 7.202071 3.376877 7.304541 4.135083 40 H 4.612958 8.512982 2.163377 9.950801 5.907853 41 H 5.540609 9.384135 2.145529 9.744868 5.232628 42 H 1.080805 6.891301 4.799886 8.200879 3.147107 43 H 7.560204 1.081076 9.794801 2.946592 8.434237 44 H 3.132076 8.475680 5.778774 8.555211 1.081067 45 H 9.111694 2.745391 11.316580 2.163512 9.562234 46 H 7.258042 4.022662 8.734270 2.146587 6.942391 47 H 10.845763 5.084064 13.141090 3.409975 10.917014 48 H 9.366069 5.891500 11.014412 3.410213 8.734662 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812629 6.127967 8.077158 7.506248 8.384047 33 H 5.692834 4.836629 6.776293 6.072277 6.942401 34 H 6.976408 6.361819 8.189923 7.671550 8.499665 35 H 6.175513 4.653157 7.112680 5.833070 6.969406 36 H 7.656987 6.333580 8.709467 7.566444 8.673577 37 H 6.515651 5.584463 7.613280 6.829149 7.753750 38 H 6.857545 5.123436 7.696287 6.194147 7.411259 39 H 8.699357 6.870713 9.568416 7.934347 9.231990 40 H 11.136052 10.171212 12.359095 11.493726 12.526816 41 H 11.131782 9.360253 12.045736 10.422739 11.726782 42 H 9.237767 8.468681 10.358259 9.676444 10.560782 43 H 2.933859 4.309157 4.265563 5.311134 5.296183 44 H 9.732505 8.151812 10.447826 8.987495 10.109524 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254322 3.315311 0.000000 34 H 9.860565 2.586411 1.779276 0.000000 35 H 8.209481 3.061822 4.262400 4.716026 0.000000 36 H 9.948445 2.505692 4.735634 4.530747 1.776280 37 H 9.061012 2.487798 4.900107 4.856847 1.774644 38 H 8.573008 4.032778 2.551115 3.470922 3.471071 39 H 10.371390 4.285235 4.506256 4.628189 3.475859 40 H 13.875752 4.519557 6.127139 4.669932 6.483465 41 H 12.857394 5.783725 6.574139 6.173510 5.530225 42 H 11.839575 4.719928 3.649179 2.548087 6.703196 43 H 6.631092 5.175624 4.582821 5.225084 5.926549 44 H 11.093471 6.855922 4.776515 5.183204 7.044359 45 H 4.584413 6.847281 5.922245 7.009746 6.633295 46 H 4.601479 5.550364 4.326356 5.843837 3.811754 47 H 2.671109 8.960850 7.679324 9.041078 8.128097 48 H 2.673002 8.033466 6.550670 8.193973 6.060820 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812841 0.000000 39 H 3.090801 4.641435 2.413448 0.000000 40 H 5.004391 6.210146 6.009137 4.953679 0.000000 41 H 4.483353 6.254673 4.749603 2.504938 4.301250 42 H 6.199533 7.012996 4.499668 5.237225 4.204091 43 H 6.850909 5.680139 6.555626 8.257516 9.355006 44 H 7.085540 8.241591 3.658948 4.495532 6.698028 45 H 7.966159 6.713288 7.401874 9.220409 11.195449 46 H 5.504465 4.984636 4.192113 5.839712 9.393579 47 H 9.695159 8.521318 8.735845 10.632248 13.276068 48 H 7.813693 7.251134 6.270371 7.896646 11.817916 41 42 43 44 45 41 H 0.000000 42 H 6.003684 0.000000 43 H 10.426752 7.554462 0.000000 44 H 5.441004 4.163721 9.271372 0.000000 45 H 11.588568 9.308034 2.291560 10.231704 0.000000 46 H 8.329005 7.866852 4.771082 7.348468 4.296628 47 H 13.103845 11.201890 4.726093 11.404324 2.462558 48 H 10.348268 10.060852 6.330369 8.927367 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864659 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3648392313 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3104953278 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 916. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3617 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 916. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2418 759. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000335 -0.000000835 -0.000000583 2 9 0.000000231 -0.000000269 0.000000316 3 9 -0.000000294 0.000000899 0.000000885 4 8 -0.000000170 0.000000398 0.000000234 5 7 0.000000169 -0.000000021 0.000000958 6 7 -0.000000069 -0.000000200 -0.000000565 7 7 0.000000200 0.000000239 0.000001058 8 7 0.000000353 0.000000017 0.000001733 9 7 -0.000000216 -0.000000137 -0.000001084 10 6 -0.000000041 0.000000116 0.000000164 11 6 -0.000000075 -0.000000021 -0.000000305 12 6 0.000000248 -0.000000238 0.000000467 13 6 -0.000000110 0.000000337 0.000000354 14 6 -0.000000309 0.000000305 -0.000000599 15 6 0.000000104 -0.000000298 -0.000000489 16 6 0.000000063 0.000000135 0.000000404 17 6 -0.000000278 0.000000736 0.000000537 18 6 0.000000093 -0.000000530 -0.000000713 19 6 -0.000000026 0.000000305 0.000000618 20 6 -0.000000327 0.000000943 0.000000672 21 6 0.000000385 -0.000000172 0.000001263 22 6 0.000000301 -0.000000872 -0.000000678 23 6 -0.000000241 0.000000717 0.000000706 24 6 0.000000106 -0.000000435 -0.000000754 25 6 0.000000235 0.000000267 0.000001441 26 6 0.000000153 -0.000000732 -0.000000990 27 6 -0.000000147 -0.000000065 -0.000000660 28 6 0.000000081 -0.000000646 -0.000001074 29 6 -0.000000161 0.000000021 -0.000000747 30 6 -0.000000069 -0.000000269 -0.000000957 31 6 -0.000000128 -0.000000184 -0.000001033 32 1 0.000000039 -0.000000205 -0.000000313 33 1 0.000000281 -0.000000325 0.000000370 34 1 0.000000364 -0.000000461 0.000000405 35 1 -0.000000418 0.000000468 -0.000000571 36 1 -0.000000391 0.000000504 -0.000000462 37 1 -0.000000335 0.000000188 -0.000000928 38 1 -0.000000113 0.000000432 0.000000516 39 1 -0.000000410 0.000000904 0.000000468 40 1 0.000000072 0.000000138 0.000000635 41 1 -0.000000519 0.000001256 0.000000772 42 1 0.000000536 -0.000000378 0.000001154 43 1 0.000000442 -0.000001165 -0.000000842 44 1 0.000000128 0.000000552 0.000001706 45 1 0.000000295 -0.000001008 -0.000001127 46 1 -0.000000225 0.000000158 -0.000000489 47 1 0.000000190 -0.000000874 -0.000001245 48 1 -0.000000332 0.000000306 -0.000000628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001733 RMS 0.000000588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000017 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 46 DE= -2.50D-11 DEPred=-2.78D-11 R= 9.01D-01 Trust test= 9.01D-01 RLast= 9.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00124 0.00321 0.00370 0.00470 0.00543 Eigenvalues --- 0.00813 0.01008 0.01333 0.01392 0.01519 Eigenvalues --- 0.01813 0.01863 0.01898 0.02046 0.02060 Eigenvalues --- 0.02122 0.02131 0.02159 0.02163 0.02172 Eigenvalues --- 0.02177 0.02196 0.02201 0.02210 0.02223 Eigenvalues --- 0.02240 0.02244 0.02255 0.02265 0.02402 Eigenvalues --- 0.02473 0.02486 0.02517 0.02814 0.04002 Eigenvalues --- 0.04751 0.04962 0.05083 0.05497 0.05648 Eigenvalues --- 0.05689 0.05700 0.05911 0.06595 0.06722 Eigenvalues --- 0.07447 0.07971 0.08342 0.09213 0.12506 Eigenvalues --- 0.14628 0.15179 0.15846 0.15923 0.16000 Eigenvalues --- 0.16001 0.16003 0.16003 0.16005 0.16009 Eigenvalues --- 0.16015 0.16087 0.16211 0.16633 0.17052 Eigenvalues --- 0.17305 0.19458 0.20325 0.21842 0.22258 Eigenvalues --- 0.22663 0.22839 0.23401 0.23893 0.24071 Eigenvalues --- 0.24539 0.24716 0.24834 0.24997 0.25015 Eigenvalues --- 0.25188 0.25665 0.25868 0.26464 0.27400 Eigenvalues --- 0.28268 0.29061 0.29593 0.31715 0.31956 Eigenvalues --- 0.32861 0.33517 0.34235 0.34424 0.34453 Eigenvalues --- 0.34475 0.34643 0.34761 0.35059 0.35329 Eigenvalues --- 0.35349 0.35373 0.35439 0.35478 0.35541 Eigenvalues --- 0.35657 0.35897 0.35941 0.36038 0.36213 Eigenvalues --- 0.37187 0.41023 0.41646 0.42320 0.42789 Eigenvalues --- 0.42899 0.44721 0.45015 0.45373 0.45960 Eigenvalues --- 0.46488 0.46686 0.47024 0.47467 0.47691 Eigenvalues --- 0.48648 0.49115 0.49672 0.50187 0.52385 Eigenvalues --- 0.52814 0.53914 0.55242 0.56271 0.60690 Eigenvalues --- 0.64524 0.66190 1.26223 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-5.29617557D-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: 0.77305 0.22695 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000752 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 -0.00000 0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 -0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 0.00000 -0.00000 0.00000 -0.00000 2.56084 R4 2.53439 0.00000 -0.00000 0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 -0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 0.00000 -0.00000 0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 -0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 -0.00000 0.00000 0.00000 2.59875 R12 2.50164 -0.00000 -0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 -0.00000 -0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 0.00000 2.19797 R16 2.94195 -0.00000 -0.00000 0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 -0.00000 0.00000 2.92833 R18 2.89452 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 0.00000 0.00000 -0.00000 0.00000 2.89061 R20 2.83886 0.00000 0.00000 -0.00000 0.00000 2.83886 R21 2.06981 0.00000 -0.00000 0.00000 -0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 -0.00000 -0.00000 0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 -0.00000 -0.00000 0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 -0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 -0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 -0.00000 0.00000 -0.00000 2.06574 R29 2.61837 0.00000 -0.00000 0.00000 -0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59496 0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 -0.00000 0.00000 2.62466 R35 2.04808 0.00000 0.00000 -0.00000 0.00000 2.04808 R36 2.62288 0.00000 -0.00000 0.00000 0.00000 2.62288 R37 2.04954 0.00000 0.00000 -0.00000 0.00000 2.04954 R38 2.04242 -0.00000 -0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 -0.00000 -0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 -0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 -0.00000 -0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 0.00000 -0.00000 0.00000 -0.00000 2.05021 R47 2.65100 0.00000 0.00000 -0.00000 0.00000 2.65100 R48 2.05093 0.00000 -0.00000 0.00000 0.00000 2.05093 R49 2.64942 0.00000 -0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 0.00000 -0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 -0.00000 0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 -0.00000 0.00000 1.56047 A2 1.86151 0.00000 -0.00000 0.00000 -0.00000 1.86151 A3 2.09060 -0.00000 0.00000 -0.00000 -0.00000 2.09060 A4 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 -0.00000 -0.00000 0.00000 -0.00000 2.26832 A6 1.95702 -0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 -0.00000 -0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 0.00000 -0.00000 0.00000 0.00000 1.78952 A9 1.87889 0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 0.00000 -0.00000 0.00000 -0.00000 1.90030 A11 1.93689 -0.00000 0.00000 -0.00000 0.00000 1.93689 A12 1.92264 -0.00000 -0.00000 -0.00000 -0.00000 1.92264 A13 1.90726 0.00000 0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 0.00000 0.00000 -0.00000 0.00000 1.91757 A15 1.93940 0.00000 0.00000 -0.00000 0.00000 1.93940 A16 1.94453 -0.00000 0.00000 -0.00000 0.00000 1.94453 A17 1.85756 -0.00000 -0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 0.00000 -0.00000 0.00000 -0.00000 1.92505 A19 1.91038 -0.00000 -0.00000 0.00000 0.00000 1.91038 A20 1.88470 0.00000 -0.00000 0.00000 -0.00000 1.88470 A21 1.91835 0.00000 -0.00000 0.00000 0.00000 1.91835 A22 1.90272 -0.00000 0.00000 -0.00000 0.00000 1.90272 A23 1.88349 -0.00000 0.00000 -0.00000 -0.00000 1.88349 A24 1.89623 -0.00000 -0.00000 0.00000 -0.00000 1.89623 A25 1.95500 -0.00000 0.00000 -0.00000 0.00000 1.95500 A26 1.90749 0.00000 -0.00000 -0.00000 -0.00000 1.90749 A27 2.14424 -0.00000 -0.00000 0.00000 0.00000 2.14424 A28 2.10457 -0.00000 0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 0.00000 0.00000 -0.00000 -0.00000 2.03435 A30 1.91942 0.00000 0.00000 -0.00000 0.00000 1.91942 A31 1.92874 0.00000 -0.00000 0.00000 0.00000 1.92874 A32 1.92369 -0.00000 -0.00000 0.00000 -0.00000 1.92369 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89705 0.00000 0.00000 -0.00000 0.00000 1.89705 A35 1.89485 0.00000 0.00000 -0.00000 0.00000 1.89485 A36 1.98367 0.00000 -0.00000 -0.00000 -0.00000 1.98367 A37 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A38 2.17768 0.00000 -0.00000 0.00000 0.00000 2.17768 A39 2.08186 -0.00000 -0.00000 0.00000 -0.00000 2.08186 A40 2.04553 -0.00000 0.00000 -0.00000 0.00000 2.04553 A41 2.15577 0.00000 -0.00000 0.00000 0.00000 2.15577 A42 2.13192 0.00000 0.00000 0.00000 0.00000 2.13192 A43 2.05488 0.00000 0.00000 0.00000 0.00000 2.05488 A44 2.09637 -0.00000 -0.00000 -0.00000 -0.00000 2.09637 A45 2.00160 0.00000 -0.00000 -0.00000 -0.00000 2.00160 A46 2.07282 0.00000 -0.00000 0.00000 -0.00000 2.07282 A47 2.20865 -0.00000 0.00000 0.00000 0.00000 2.20865 A48 2.04913 -0.00000 0.00000 -0.00000 0.00000 2.04913 A49 2.11211 0.00000 0.00000 -0.00000 0.00000 2.11211 A50 2.12194 -0.00000 -0.00000 0.00000 -0.00000 2.12194 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12322 0.00000 -0.00000 0.00000 0.00000 2.12322 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 1.92807 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.275363D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664386 2.622769 2 9 0 -3.555855 -0.969136 1.768335 3 9 0 -6.961810 -0.892986 -1.449292 4 8 0 -0.770954 0.251599 -1.224661 5 7 0 -2.109167 1.983783 0.749148 6 7 0 1.548945 -1.080074 0.259549 7 7 0 -1.832923 2.689720 -0.368488 8 7 0 -3.694818 3.487533 0.625657 9 7 0 8.590535 0.979984 -1.725810 10 6 0 -1.492861 -0.226081 -0.115076 11 6 0 -0.877927 -1.596626 0.293742 12 6 0 -1.355132 0.789131 1.047532 13 6 0 -2.971501 -0.419448 -0.464914 14 6 0 -0.803465 -2.546277 -0.903097 15 6 0 0.481908 -1.425982 0.908979 16 6 0 -3.932428 -0.776909 0.480843 17 6 0 -3.422346 -0.231623 -1.772449 18 6 0 2.645811 -0.977205 1.082636 19 6 0 -5.275402 -0.941799 0.182404 20 6 0 -4.759809 -0.387369 -2.124197 21 6 0 -3.227289 2.461608 1.316816 22 6 0 2.399120 -1.256201 2.404361 23 6 0 -5.667102 -0.739845 -1.134735 24 6 0 3.931036 -0.573823 0.499592 25 6 0 -2.812050 3.580256 -0.395606 26 6 0 5.129828 -0.655458 1.223759 27 6 0 3.964130 -0.089745 -0.816948 28 6 0 6.329467 -0.255663 0.656732 29 6 0 5.158993 0.311271 -1.394568 30 6 0 6.349585 0.232040 -0.658459 31 6 0 7.584885 0.644212 -1.247516 32 1 0 -1.542631 -2.019849 1.054483 33 1 0 -0.300455 1.052196 1.158494 34 1 0 -1.726039 0.385125 1.988282 35 1 0 -0.126061 -2.143091 -1.657139 36 1 0 -1.792344 -2.676701 -1.350654 37 1 0 -0.432889 -3.524752 -0.586516 38 1 0 -0.969629 1.204767 -1.298560 39 1 0 -2.689631 0.037798 -2.525142 40 1 0 -5.988799 -1.215304 0.951086 41 1 0 -5.101274 -0.239679 -3.142959 42 1 0 -3.649763 2.040201 2.217965 43 1 0 3.081134 -1.233103 3.242842 44 1 0 -2.880764 4.322625 -1.178467 45 1 0 5.131363 -1.046997 2.236286 46 1 0 3.035151 -0.032128 -1.374385 47 1 0 7.254501 -0.322852 1.220369 48 1 0 5.179388 0.688065 -2.412248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443493 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558922 4.266601 6.299780 0.000000 5 N 4.998833 3.442583 6.054510 2.947405 0.000000 6 N 2.562469 5.324258 8.682631 3.059111 4.796739 7 N 5.879782 4.574027 6.348969 2.793787 1.350469 8 N 7.090674 4.602925 5.845306 4.737503 2.188791 9 N 9.348452 12.788389 15.667160 9.403147 11.027994 10 C 3.819707 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367645 2.394352 3.813486 12 C 3.595582 2.907617 6.363842 2.406878 1.443882 13 C 4.992523 2.372978 4.137125 2.422793 2.827205 14 C 3.952140 4.147237 6.399758 2.816482 4.995620 15 C 1.750776 4.153400 7.826523 2.989374 4.285524 16 C 5.224041 1.355136 3.593891 3.736507 3.319291 17 C 6.226582 3.619240 3.615195 2.750174 3.604292 18 C 2.538183 6.239464 9.936002 4.302076 5.611459 19 C 6.539888 2.339395 2.347080 4.867657 4.348020 20 C 7.383137 4.115795 2.357955 4.138648 4.572131 21 C 5.877047 3.475892 5.731605 4.168552 1.341924 22 C 1.713894 5.995720 10.129638 5.049022 5.793261 23 C 7.492605 3.596909 1.341143 4.996330 4.860666 24 C 3.977812 7.603914 11.070415 5.075734 6.564120 25 C 7.021215 5.092430 6.191983 3.991662 2.086440 26 C 4.708228 8.708390 12.385852 6.452654 7.719708 27 C 4.964740 8.000449 10.973660 4.764846 6.605838 28 C 6.082118 9.973179 13.472178 7.362943 8.731220 29 C 6.284175 9.359058 12.180603 5.932681 7.760088 30 C 6.762410 10.268879 13.382239 7.143041 8.752167 31 C 8.187733 11.653940 14.629081 8.365089 9.987780 32 H 2.799489 2.380473 6.075048 3.308996 4.055029 33 H 3.259622 3.880118 7.413362 2.557685 2.075297 34 H 3.275448 2.287056 6.392479 3.354552 2.058627 35 H 4.394586 4.987536 6.952224 2.517431 5.172428 36 H 4.823998 3.969110 5.469437 3.103876 5.121489 37 H 3.893222 4.672195 7.092065 3.844780 5.910826 38 H 5.153864 4.562923 6.350553 0.976455 2.469518 39 H 6.420447 4.494241 4.502813 2.327721 3.852891 40 H 6.956524 2.578316 2.610068 5.840512 5.032542 41 H 8.336566 5.200119 2.599406 4.761606 5.389340 42 H 5.765099 3.044191 5.746479 4.830975 2.129329 43 H 2.451460 6.803930 11.090199 6.082886 6.595914 44 H 7.966707 6.094434 6.628038 4.585487 3.127499 45 H 4.442547 8.700160 12.643260 6.964327 7.988897 46 H 4.885520 7.361795 10.034237 3.819601 5.919231 47 H 6.788877 10.843511 14.476037 8.409286 9.655097 48 H 7.107345 9.824869 12.281518 6.083374 8.049618 6 7 8 9 10 6 N 0.000000 7 N 5.103215 0.000000 8 N 6.963772 2.256432 0.000000 9 N 7.600623 10.649600 12.757237 0.000000 10 C 3.181546 2.946482 4.380437 10.282215 0.000000 11 C 2.481472 4.441095 5.821831 10.018447 1.556813 12 C 3.542387 2.417774 3.596316 10.326865 1.549607 13 C 4.625549 3.312489 4.120320 11.714476 1.531715 14 C 3.005883 5.362952 6.863227 10.067701 2.545497 15 C 1.296140 4.891765 6.455071 8.858929 2.527481 16 C 5.494209 4.140869 4.273511 12.836689 2.570995 17 C 5.437152 3.609933 4.433653 12.073917 2.543586 18 C 1.375198 5.967508 7.768288 6.859862 4.373478 19 C 6.826184 5.034091 4.723738 14.127942 3.861135 20 C 6.779562 4.595395 4.869371 13.426096 3.838689 21 C 6.039349 2.199213 1.322424 12.292833 3.504601 22 C 2.313879 6.416320 7.924827 7.771259 4.749339 23 C 7.357386 5.200960 4.985942 14.373149 4.327580 24 C 2.447093 6.680381 8.640842 5.392371 5.469680 25 C 6.416088 1.323813 1.353091 11.770718 4.038212 26 C 3.732656 7.887038 9.767113 4.832299 6.770293 27 C 2.823599 6.444560 8.575401 4.834664 5.503632 28 C 4.867320 8.737904 10.700410 3.509381 7.860368 29 C 4.207659 7.456322 9.620807 3.511748 6.795073 30 C 5.060684 8.548549 10.636598 2.592396 7.874586 31 C 6.455771 9.677391 11.782400 1.163117 9.189413 32 H 3.327603 4.928403 5.928496 10.927492 2.141950 33 H 2.962256 2.713229 4.211471 9.347413 2.162824 34 H 3.982568 3.298021 3.918900 10.980894 2.202739 35 H 2.758504 5.284889 7.046354 9.259447 2.814432 36 H 4.038091 5.455709 6.747073 11.014366 2.760775 37 H 3.258825 6.373953 7.828262 10.149522 3.496716 38 H 3.740510 1.953303 4.042312 9.572345 1.929180 39 H 5.193233 3.523889 4.778976 11.347634 2.703758 40 H 7.570607 5.853357 5.242607 14.984727 4.725327 41 H 7.517229 5.192416 5.483858 13.818882 4.710510 42 H 6.371662 3.226844 2.152265 12.903578 3.902735 43 H 3.357239 7.251082 8.663001 7.742013 5.762910 44 H 7.132978 2.102480 2.148238 11.960918 4.873173 45 H 4.091735 8.321608 10.052739 5.636731 7.076945 46 H 2.444737 5.667312 7.853704 5.657752 4.703868 47 H 5.835232 9.704706 11.608631 3.487455 8.849244 48 H 4.841996 7.573380 9.788638 3.491752 7.115587 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529643 3.903106 3.068515 0.000000 15 C 1.502261 2.881083 3.850549 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482294 17 C 3.550555 3.642472 1.395775 3.601657 4.884644 18 C 3.663710 4.373639 5.853221 4.278157 2.216762 19 C 4.447357 4.371851 2.449456 4.873488 5.823141 20 C 4.730511 4.799567 2.439733 4.669543 6.144467 21 C 4.799525 2.524810 3.397127 5.990146 5.388676 22 C 3.912754 4.485395 6.146256 4.781227 2.437355 23 C 5.070583 5.068841 2.795994 5.193440 6.515971 24 C 4.920836 5.486479 6.971306 5.317294 3.576347 25 C 5.569213 3.463472 4.003481 6.467331 6.133068 26 C 6.151736 6.646247 8.278819 6.580478 4.721860 27 C 5.191323 5.704669 6.952381 5.363947 4.109771 28 C 7.340060 7.765139 9.369788 7.652366 5.968855 29 C 6.552471 6.973236 8.216029 6.630086 5.495408 30 C 7.515826 7.910968 9.345830 7.677566 6.295675 31 C 8.889096 9.231043 10.638662 8.981217 7.706391 32 H 1.095297 2.815239 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177582 2.610693 34 H 2.741915 1.088946 2.866476 4.219519 3.052873 35 H 2.160986 4.174180 3.533960 1.090877 2.732916 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709342 3.775491 3.728408 39 H 3.728232 3.887079 2.129099 3.586934 4.898418 40 H 5.167061 5.049547 3.426738 5.665437 6.474272 41 H 5.611495 5.714214 3.426394 5.367358 6.999817 42 H 4.961071 2.863639 3.702399 6.235241 5.549647 43 H 4.950102 5.346893 7.144499 5.831239 3.498585 44 H 6.419992 4.446146 4.796317 7.181422 6.979361 45 H 6.339333 6.845372 8.564269 6.879371 4.850031 46 H 4.532382 5.080820 6.087448 4.612812 3.698058 47 H 8.283570 8.682866 10.364392 8.624590 6.868907 48 H 7.016642 7.394609 8.453146 6.966565 6.129116 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608744 6.747587 0.000000 19 C 1.385581 2.785608 7.972283 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418196 4.103059 6.809815 4.130960 4.722907 22 C 6.634617 7.237746 1.373191 7.995889 8.515455 23 C 2.370772 2.388284 8.606835 1.388909 1.387969 24 C 7.866108 7.703992 1.467808 9.219247 9.080188 25 C 4.583481 4.098607 7.262499 5.181812 4.745928 26 C 9.093468 9.071746 2.508741 10.461130 10.444406 27 C 8.031941 7.449371 2.476685 9.332398 8.826357 28 C 10.276630 10.049844 3.777743 11.634809 11.433415 29 C 9.346402 8.606794 3.756700 10.627024 9.970110 30 C 10.394025 9.846146 4.267508 11.714319 11.222775 31 C 11.732660 11.054491 5.696758 13.036376 12.418704 32 H 2.754105 3.837007 4.316358 3.981997 4.808247 33 H 4.122629 4.470439 3.578366 5.447832 5.721386 34 H 2.913906 4.171443 4.667892 4.197607 5.168462 35 H 4.574477 3.812151 4.068038 5.598458 4.977180 36 H 3.397579 2.968707 5.339139 4.182325 3.826912 37 H 4.575660 4.603041 4.330641 5.541915 5.561463 38 H 3.983904 2.881599 4.847938 5.033953 4.193095 39 H 3.353242 1.084438 6.520217 3.869964 2.151084 40 H 2.154526 3.869361 8.638894 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321688 4.597425 7.073045 3.959614 5.097026 43 H 7.551609 8.273533 2.218441 8.904091 9.539432 44 H 5.464848 4.624641 7.983973 5.941416 5.158416 45 H 9.236169 9.481599 2.741122 10.608028 10.829783 46 H 7.248705 6.472829 2.661148 8.503904 7.838993 47 H 11.220537 11.088749 4.656949 12.588048 12.471325 48 H 9.671676 8.674388 4.626699 10.894554 10.001358 21 22 23 24 25 21 C 0.000000 22 C 6.830910 0.000000 23 C 4.712970 8.823591 0.000000 24 C 7.818140 2.537824 9.737702 0.000000 25 C 2.087147 7.641166 5.230765 7.970380 0.000000 26 C 8.919987 3.035043 11.051847 1.402920 9.145329 27 C 7.923310 3.766525 9.658377 1.403105 7.717710 28 C 9.957453 4.416210 12.139253 2.424540 9.969405 29 C 9.072226 4.950327 10.880106 2.424689 8.673045 30 C 10.029416 5.215544 12.065329 2.799978 9.757827 31 C 11.259744 6.621173 13.324545 4.229256 10.837083 32 H 4.794825 4.235886 4.841730 5.688578 5.922445 33 H 3.252363 3.764118 6.105016 4.580786 3.887727 34 H 2.648849 4.459149 5.152744 5.927754 4.131731 35 H 6.298037 4.864041 5.739786 4.855319 6.446914 36 H 5.964618 5.803993 4.337255 6.372015 6.411039 37 H 6.875161 4.702334 5.954262 5.378796 7.495197 38 H 3.676529 5.578212 5.086710 5.514820 3.138915 39 H 4.574338 7.202070 3.376877 7.304541 4.135083 40 H 4.612957 8.512982 2.163377 9.950802 5.907851 41 H 5.540610 9.384135 2.145529 9.744868 5.232628 42 H 1.080805 6.891299 4.799887 8.200881 3.147107 43 H 7.560202 1.081076 9.794800 2.946592 8.434236 44 H 3.132076 8.475679 5.778772 8.555215 1.081067 45 H 9.111684 2.745390 11.316579 2.163512 9.562224 46 H 7.258060 4.022663 8.734272 2.146586 6.942412 47 H 10.845757 5.084064 13.141090 3.409975 10.917009 48 H 9.366087 5.891501 11.014414 3.410213 8.734684 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812630 6.127966 8.077158 7.506247 8.384047 33 H 5.692830 4.836639 6.776291 6.072287 6.942406 34 H 6.976405 6.361826 8.189922 7.671558 8.499669 35 H 6.175516 4.653151 7.112681 5.833064 6.969404 36 H 7.656990 6.333575 8.709469 7.566439 8.673575 37 H 6.515655 5.584455 7.613282 6.829141 7.753747 38 H 6.857544 5.123444 7.696286 6.194155 7.411262 39 H 8.699356 6.870715 9.568416 7.934348 9.231991 40 H 11.136052 10.171215 12.359095 11.493728 12.526817 41 H 11.131781 9.360253 12.045736 10.422739 11.726782 42 H 9.237763 8.468691 10.358257 9.676455 10.560787 43 H 2.933858 4.309159 4.265563 5.311136 5.296184 44 H 9.732503 8.151827 10.447825 8.987511 10.109532 45 H 1.085595 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254327 3.315310 0.000000 34 H 9.860569 2.586411 1.779276 0.000000 35 H 8.209479 3.061822 4.262401 4.716026 0.000000 36 H 9.948443 2.505693 4.735634 4.530747 1.776280 37 H 9.061008 2.487798 4.900107 4.856847 1.774644 38 H 8.573012 4.032778 2.551115 3.470922 3.471072 39 H 10.371391 4.285235 4.506256 4.628190 3.475859 40 H 13.875754 4.519557 6.127139 4.669933 6.483465 41 H 12.857394 5.783725 6.574139 6.173510 5.530224 42 H 11.839581 4.719927 3.649178 2.548087 6.703196 43 H 6.631094 5.175624 4.582820 5.225083 5.926550 44 H 11.093481 6.855921 4.776515 5.183204 7.044360 45 H 4.584413 6.847283 5.922237 7.009738 6.633301 46 H 4.601479 5.550363 4.326373 5.843848 3.811742 47 H 2.671109 8.960851 7.679319 9.041074 8.128101 48 H 2.673002 8.033465 6.550684 8.193983 6.060811 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812842 0.000000 39 H 3.090801 4.641435 2.413447 0.000000 40 H 5.004390 6.210146 6.009137 4.953679 0.000000 41 H 4.483353 6.254672 4.749603 2.504938 4.301250 42 H 6.199533 7.012995 4.499669 5.237226 4.204092 43 H 6.850910 5.680140 6.555625 8.257515 9.355006 44 H 7.085540 8.241591 3.658948 4.495532 6.698025 45 H 7.966165 6.713298 7.401870 9.220408 11.195448 46 H 5.504456 4.984622 4.192126 5.839714 9.393583 47 H 9.695162 8.521323 8.735842 10.632247 13.276068 48 H 7.813685 7.251122 6.270382 7.896648 11.817920 41 42 43 44 45 41 H 0.000000 42 H 6.003686 0.000000 43 H 10.426751 7.554460 0.000000 44 H 5.441003 4.163721 9.271371 0.000000 45 H 11.588567 9.308023 2.291556 10.231694 0.000000 46 H 8.329006 7.866868 4.771084 7.348491 4.296628 47 H 13.103844 11.201884 4.726093 11.404319 2.462558 48 H 10.348268 10.060868 6.330371 8.927391 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864660 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3647757591 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3104318569 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3427 3133. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3132 590. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000329 -0.000000811 -0.000000556 2 9 0.000000219 -0.000000266 0.000000320 3 9 -0.000000351 0.000000893 0.000000873 4 8 -0.000000167 0.000000388 0.000000229 5 7 0.000000038 -0.000000029 0.000001130 6 7 -0.000000178 -0.000000225 -0.000000570 7 7 0.000000240 0.000000215 0.000000965 8 7 0.000000355 -0.000000119 0.000001816 9 7 -0.000000249 -0.000000140 -0.000001066 10 6 -0.000000094 0.000000101 0.000000177 11 6 -0.000000079 -0.000000049 -0.000000314 12 6 0.000000276 -0.000000287 0.000000455 13 6 -0.000000161 0.000000342 0.000000308 14 6 -0.000000322 0.000000320 -0.000000599 15 6 0.000000209 -0.000000273 -0.000000547 16 6 0.000000149 0.000000161 0.000000364 17 6 -0.000000244 0.000000727 0.000000603 18 6 -0.000000007 -0.000000529 -0.000000750 19 6 -0.000000045 0.000000297 0.000000656 20 6 -0.000000283 0.000000955 0.000000652 21 6 0.000000414 -0.000000116 0.000001203 22 6 0.000000282 -0.000000924 -0.000000581 23 6 -0.000000214 0.000000721 0.000000702 24 6 0.000000190 -0.000000435 -0.000000716 25 6 0.000000234 0.000000374 0.000001421 26 6 0.000000312 -0.000000730 -0.000000977 27 6 -0.000000146 -0.000000001 -0.000000787 28 6 0.000000062 -0.000000600 -0.000001277 29 6 0.000000061 0.000000050 -0.000000650 30 6 0.000000019 -0.000000250 -0.000000961 31 6 -0.000000368 -0.000000267 -0.000000928 32 1 0.000000046 -0.000000207 -0.000000313 33 1 0.000000290 -0.000000310 0.000000370 34 1 0.000000367 -0.000000451 0.000000392 35 1 -0.000000421 0.000000462 -0.000000566 36 1 -0.000000376 0.000000504 -0.000000453 37 1 -0.000000334 0.000000191 -0.000000933 38 1 -0.000000105 0.000000433 0.000000519 39 1 -0.000000425 0.000000896 0.000000476 40 1 0.000000066 0.000000136 0.000000646 41 1 -0.000000530 0.000001252 0.000000766 42 1 0.000000567 -0.000000346 0.000001094 43 1 0.000000468 -0.000001161 -0.000000833 44 1 0.000000123 0.000000557 0.000001702 45 1 0.000000279 -0.000001042 -0.000001135 46 1 -0.000000262 0.000000178 -0.000000480 47 1 0.000000138 -0.000000905 -0.000001260 48 1 -0.000000373 0.000000317 -0.000000588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001816 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000047 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 47 DE= 4.18D-11 DEPred=-2.28D-12 R=-1.84D+01 Trust test=-1.84D+01 RLast= 2.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 0 -1 0 Eigenvalues --- 0.00160 0.00302 0.00369 0.00455 0.00543 Eigenvalues --- 0.00821 0.01007 0.01308 0.01392 0.01519 Eigenvalues --- 0.01813 0.01863 0.01897 0.02046 0.02060 Eigenvalues --- 0.02122 0.02131 0.02159 0.02163 0.02172 Eigenvalues --- 0.02177 0.02196 0.02201 0.02210 0.02223 Eigenvalues --- 0.02239 0.02244 0.02255 0.02264 0.02399 Eigenvalues --- 0.02469 0.02488 0.02515 0.02815 0.04001 Eigenvalues --- 0.04743 0.04962 0.05078 0.05478 0.05646 Eigenvalues --- 0.05681 0.05700 0.05903 0.06585 0.06735 Eigenvalues --- 0.07450 0.07972 0.08331 0.09213 0.12495 Eigenvalues --- 0.14616 0.15168 0.15819 0.15916 0.15998 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16009 Eigenvalues --- 0.16017 0.16087 0.16206 0.16634 0.17049 Eigenvalues --- 0.17296 0.19469 0.20315 0.21835 0.22248 Eigenvalues --- 0.22659 0.22819 0.23393 0.23894 0.24044 Eigenvalues --- 0.24541 0.24687 0.24834 0.24997 0.25015 Eigenvalues --- 0.25183 0.25660 0.25866 0.26467 0.27396 Eigenvalues --- 0.28259 0.29052 0.29593 0.31678 0.31934 Eigenvalues --- 0.32861 0.33496 0.34247 0.34422 0.34452 Eigenvalues --- 0.34475 0.34645 0.34755 0.35058 0.35324 Eigenvalues --- 0.35346 0.35374 0.35438 0.35478 0.35540 Eigenvalues --- 0.35657 0.35895 0.35937 0.36019 0.36208 Eigenvalues --- 0.37184 0.40969 0.41658 0.42332 0.42782 Eigenvalues --- 0.42879 0.44698 0.44997 0.45368 0.45981 Eigenvalues --- 0.46490 0.46698 0.47033 0.47470 0.47683 Eigenvalues --- 0.48623 0.49142 0.49669 0.50177 0.52407 Eigenvalues --- 0.52809 0.53898 0.55173 0.56281 0.60723 Eigenvalues --- 0.64540 0.66074 1.26229 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-2.56359751D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60353714D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 -0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 -0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.380680D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664387 2.622775 2 9 0 -3.555852 -0.969119 1.768343 3 9 0 -6.961813 -0.892990 -1.449279 4 8 0 -0.770955 0.251583 -1.224668 5 7 0 -2.109158 1.983786 0.749130 6 7 0 1.548943 -1.080077 0.259552 7 7 0 -1.832912 2.689715 -0.368510 8 7 0 -3.694808 3.487537 0.625626 9 7 0 8.590527 0.980013 -1.725797 10 6 0 -1.492861 -0.226087 -0.115077 11 6 0 -0.877929 -1.596630 0.293749 12 6 0 -1.355126 0.789134 1.047522 13 6 0 -2.971501 -0.419453 -0.464911 14 6 0 -0.803470 -2.546289 -0.903084 15 6 0 0.481907 -1.425984 0.908984 16 6 0 -3.932427 -0.776903 0.480850 17 6 0 -3.422348 -0.231638 -1.772447 18 6 0 2.645810 -0.977209 1.082638 19 6 0 -5.275403 -0.941792 0.182415 20 6 0 -4.759812 -0.387383 -2.124192 21 6 0 -3.227281 2.461616 1.316792 22 6 0 2.399121 -1.256203 2.404364 23 6 0 -5.667105 -0.739849 -1.134725 24 6 0 3.931033 -0.573823 0.499594 25 6 0 -2.812038 3.580252 -0.395636 26 6 0 5.129836 -0.655520 1.223738 27 6 0 3.964116 -0.089678 -0.816922 28 6 0 6.329473 -0.255717 0.656714 29 6 0 5.158978 0.311346 -1.394539 30 6 0 6.349579 0.232054 -0.658451 31 6 0 7.584878 0.644234 -1.247505 32 1 0 -1.542633 -2.019847 1.054494 33 1 0 -0.300448 1.052198 1.158480 34 1 0 -1.726032 0.385137 1.988276 35 1 0 -0.126066 -2.143109 -1.657128 36 1 0 -1.792349 -2.676714 -1.350638 37 1 0 -0.432894 -3.524762 -0.586496 38 1 0 -0.969624 1.204752 -1.298572 39 1 0 -2.689634 0.037775 -2.525144 40 1 0 -5.988798 -1.215289 0.951101 41 1 0 -5.101278 -0.239701 -3.142954 42 1 0 -3.649757 2.040216 2.217944 43 1 0 3.081136 -1.233099 3.242843 44 1 0 -2.880750 4.322617 -1.178503 45 1 0 5.131377 -1.047117 2.236243 46 1 0 3.035130 -0.032017 -1.374343 47 1 0 7.254515 -0.322956 1.220333 48 1 0 5.179365 0.688192 -2.412199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443494 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558927 4.266601 6.299780 0.000000 5 N 4.998841 3.442582 6.054511 2.947405 0.000000 6 N 2.562470 5.324256 8.682630 3.059110 4.796733 7 N 5.879789 4.574028 6.348973 2.793787 1.350469 8 N 7.090682 4.602922 5.845303 4.737500 2.188791 9 N 9.348449 12.788380 15.667159 9.403142 11.027968 10 C 3.819710 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120812 6.367645 2.394353 3.813486 12 C 3.595589 2.907617 6.363842 2.406878 1.443882 13 C 4.992525 2.372978 4.137125 2.422793 2.827205 14 C 3.952137 4.147240 6.399759 2.816480 4.995620 15 C 1.750776 4.153399 7.826522 2.989375 4.285523 16 C 5.224042 1.355136 3.593891 3.736507 3.319291 17 C 6.226584 3.619240 3.615195 2.750173 3.604293 18 C 2.538183 6.239461 9.936001 4.302077 5.611456 19 C 6.539889 2.339395 2.347080 4.867656 4.348020 20 C 7.383138 4.115794 2.357955 4.138648 4.572132 21 C 5.877056 3.475889 5.731601 4.168550 1.341924 22 C 1.713894 5.995719 10.129638 5.049027 5.793264 23 C 7.492605 3.596909 1.341144 4.996330 4.860667 24 C 3.977811 7.603910 11.070414 5.075733 6.564111 25 C 7.021223 5.092430 6.191986 3.991660 2.086440 26 C 4.708228 8.708393 12.385854 6.452662 7.719729 27 C 4.964737 8.000434 10.973655 4.764830 6.605788 28 C 6.082118 9.973180 13.472179 7.362950 8.731232 29 C 6.284172 9.359043 12.180599 5.932666 7.760038 30 C 6.762407 10.268872 13.382238 7.143037 8.752148 31 C 8.187730 11.653932 14.629080 8.365084 9.987757 32 H 2.799489 2.380475 6.075047 3.308997 4.055031 33 H 3.259632 3.880118 7.413362 2.557685 2.075297 34 H 3.275454 2.287056 6.392479 3.354552 2.058628 35 H 4.394584 4.987539 6.952225 2.517429 5.172426 36 H 4.823996 3.969114 5.469439 3.103875 5.121490 37 H 3.893216 4.672199 7.092066 3.844779 5.910826 38 H 5.153869 4.562923 6.350556 0.976454 2.469517 39 H 6.420449 4.494241 4.502813 2.327720 3.852892 40 H 6.956524 2.578315 2.610069 5.840512 5.032542 41 H 8.336567 5.200119 2.599406 4.761605 5.389341 42 H 5.765108 3.044185 5.746471 4.830972 2.129329 43 H 2.451461 6.803930 11.090199 6.082889 6.595917 44 H 7.966714 6.094435 6.628042 4.585486 3.127499 45 H 4.442548 8.700171 12.643262 6.964341 7.988944 46 H 4.885517 7.361772 10.034229 3.819570 5.919147 47 H 6.788877 10.843518 14.476040 8.409297 9.655126 48 H 7.107342 9.824848 12.281513 6.083351 8.049543 6 7 8 9 10 6 N 0.000000 7 N 5.103208 0.000000 8 N 6.963765 2.256432 0.000000 9 N 7.600624 10.649572 12.757207 0.000000 10 C 3.181543 2.946483 4.380435 10.282208 0.000000 11 C 2.481472 4.441095 5.821830 10.018449 1.556813 12 C 3.542381 2.417774 3.596315 10.326846 1.549607 13 C 4.625547 3.312492 4.120317 11.714471 1.531715 14 C 3.005885 5.362952 6.863224 10.067712 2.545496 15 C 1.296140 4.891764 6.455070 8.858929 2.527481 16 C 5.494207 4.140872 4.273508 12.836683 2.570995 17 C 5.437150 3.609938 4.433650 12.073916 2.543586 18 C 1.375197 5.967504 7.768285 6.859860 4.373477 19 C 6.826183 5.034094 4.723735 14.127937 3.861135 20 C 6.779561 4.595399 4.869367 13.426095 3.838689 21 C 6.039343 2.199213 1.322424 12.292806 3.504599 22 C 2.313880 6.416323 7.924831 7.771255 4.749342 23 C 7.357385 5.200964 4.985938 14.373147 4.327580 24 C 2.447094 6.680370 8.640832 5.392370 5.469677 25 C 6.416081 1.323813 1.353091 11.770686 4.038212 26 C 3.732652 7.887059 9.767139 4.832299 6.770299 27 C 2.823605 6.444504 8.575344 4.834664 5.503616 28 C 4.867317 8.737916 10.700427 3.509381 7.860372 29 C 4.207663 7.456266 9.620748 3.511748 6.795058 30 C 5.060684 8.548527 10.636575 2.592396 7.874580 31 C 6.455771 9.677364 11.782373 1.163117 9.189406 32 H 3.327603 4.928405 5.928496 10.927493 2.141950 33 H 2.962248 2.713228 4.211471 9.347390 2.162824 34 H 3.982562 3.298021 3.918900 10.980875 2.202739 35 H 2.758506 5.284888 7.046350 9.259460 2.814431 36 H 4.038093 5.455710 6.747070 11.014377 2.760775 37 H 3.258828 6.373954 7.828260 10.149538 3.496716 38 H 3.740505 1.953303 4.042310 9.572331 1.929180 39 H 5.193232 3.523893 4.778973 11.347634 2.703758 40 H 7.570605 5.853360 5.242604 14.984721 4.725327 41 H 7.517229 5.192421 5.483854 13.818884 4.710510 42 H 6.371657 3.226844 2.152264 12.903553 3.902732 43 H 3.357240 7.251084 8.663005 7.742005 5.762912 44 H 7.132972 2.102480 2.148239 11.960883 4.873173 45 H 4.091726 8.321657 10.052796 5.636732 7.076957 46 H 2.444749 5.667217 7.853611 5.657752 4.703840 47 H 5.835227 9.704737 11.608669 3.487454 8.849253 48 H 4.842003 7.573294 9.788547 3.491752 7.115565 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529642 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851802 4.482293 17 C 3.550555 3.642473 1.395775 3.601656 4.884644 18 C 3.663709 4.373636 5.853220 4.278157 2.216762 19 C 4.447357 4.371851 2.449456 4.873490 5.823140 20 C 4.730511 4.799567 2.439733 4.669542 6.144466 21 C 4.799524 2.524810 3.397123 5.990144 5.388675 22 C 3.912754 4.485398 6.146257 4.781226 2.437355 23 C 5.070583 5.068841 2.795994 5.193441 6.515970 24 C 4.920836 5.486471 6.971304 5.317297 3.576346 25 C 5.569213 3.463472 4.003481 6.467330 6.133067 26 C 6.151732 6.646263 8.278824 6.580462 4.721856 27 C 5.191329 5.704630 6.952370 5.363975 4.109775 28 C 7.340057 7.765147 9.369791 7.652357 5.968852 29 C 6.552476 6.973199 8.216019 6.630112 5.495410 30 C 7.515826 7.910952 9.345826 7.677574 6.295675 31 C 8.889097 9.231025 10.638657 8.981227 7.706390 32 H 1.095297 2.815241 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610693 34 H 2.741915 1.088946 2.866476 4.219519 3.052872 35 H 2.160986 4.174179 3.533960 1.090877 2.732916 36 H 2.169506 4.237268 2.696320 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709344 3.775491 3.728408 39 H 3.728231 3.887079 2.129099 3.586932 4.898417 40 H 5.167061 5.049547 3.426738 5.665439 6.474272 41 H 5.611494 5.714214 3.426394 5.367358 6.999816 42 H 4.961069 2.863639 3.702393 6.235238 5.549646 43 H 4.950102 5.346895 7.144501 5.831239 3.498585 44 H 6.419992 4.446146 4.796318 7.181422 6.979361 45 H 6.339322 6.845407 8.564276 6.879338 4.850024 46 H 4.532392 5.080754 6.087429 4.612862 3.698064 47 H 8.283565 8.682887 10.364399 8.624570 6.868903 48 H 7.016650 7.394554 8.453131 6.966607 6.129120 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608742 6.747587 0.000000 19 C 1.385581 2.785609 7.972281 0.000000 20 C 2.760894 1.391686 8.091655 2.427681 0.000000 21 C 3.418192 4.103056 6.809812 4.130956 4.722904 22 C 6.634617 7.237747 1.373191 7.995888 8.515456 23 C 2.370772 2.388284 8.606833 1.388909 1.387969 24 C 7.866105 7.703991 1.467808 9.219245 9.080188 25 C 4.583481 4.098609 7.262496 5.181813 4.745931 26 C 9.093471 9.071750 2.508740 10.461132 10.444408 27 C 8.031929 7.449364 2.476685 9.332389 8.826353 28 C 10.276632 10.049847 3.777742 11.634810 11.433417 29 C 9.346391 8.606789 3.756700 10.627015 9.970106 30 C 10.394020 9.846144 4.267507 11.714315 11.222775 31 C 11.732654 11.054490 5.696757 13.036371 12.418703 32 H 2.754105 3.837006 4.316357 3.981996 4.808245 33 H 4.122629 4.470439 3.578363 5.447832 5.721386 34 H 2.913907 4.171443 4.667887 4.197607 5.168462 35 H 4.574479 3.812151 4.068038 5.598460 4.977180 36 H 3.397582 2.968706 5.339139 4.182328 3.826912 37 H 4.575663 4.603040 4.330641 5.541918 5.561463 38 H 3.983906 2.881602 4.847935 5.033955 4.193098 39 H 3.353242 1.084438 6.520217 3.869965 2.151084 40 H 2.154526 3.869361 8.638891 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321680 4.597419 7.073043 3.959605 5.097019 43 H 7.551609 8.273535 2.218440 8.904091 9.539433 44 H 5.464849 4.624644 7.983970 5.941419 5.158420 45 H 9.236177 9.481604 2.741120 10.608033 10.829786 46 H 7.248686 6.472817 2.661148 8.503890 7.838985 47 H 11.220542 11.088754 4.656948 12.588052 12.471329 48 H 9.671659 8.674378 4.626699 10.894542 10.001353 21 22 23 24 25 21 C 0.000000 22 C 6.830914 0.000000 23 C 4.712966 8.823592 0.000000 24 C 7.818131 2.537823 9.737701 0.000000 25 C 2.087147 7.641170 5.230767 7.970369 0.000000 26 C 8.920011 3.035045 11.051849 1.402920 9.145354 27 C 7.923259 3.766520 9.658371 1.403105 7.717651 28 C 9.957467 4.416211 12.139255 2.424539 9.969420 29 C 9.072173 4.950322 10.880101 2.424688 8.672984 30 C 10.029396 5.215541 12.065327 2.799977 9.757803 31 C 11.259719 6.621170 13.324543 4.229255 10.837054 32 H 4.794825 4.235886 4.841729 5.688578 5.922446 33 H 3.252364 3.764122 6.105016 4.580776 3.887726 34 H 2.648850 4.459150 5.152745 5.927746 4.131732 35 H 6.298033 4.864041 5.739787 4.855323 6.446911 36 H 5.964616 5.803991 4.337257 6.372018 6.411039 37 H 6.875160 4.702331 5.954264 5.378801 7.495197 38 H 3.676527 5.578215 5.086712 5.514814 3.138914 39 H 4.574335 7.202073 3.376877 7.304541 4.135085 40 H 4.612953 8.512981 2.163377 9.950799 5.907852 41 H 5.540606 9.384136 2.145529 9.744868 5.232630 42 H 1.080804 6.891303 4.799879 8.200873 3.147107 43 H 7.560207 1.081076 9.794801 2.946589 8.434239 44 H 3.132077 8.475683 5.778775 8.555205 1.081067 45 H 9.111738 2.745397 11.316583 2.163512 9.562279 46 H 7.257975 4.022656 8.734262 2.146587 6.942314 47 H 10.845791 5.084066 13.141094 3.409975 10.917045 48 H 9.366008 5.891495 11.014406 3.410213 8.734590 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451939 2.453044 1.429280 32 H 6.812625 6.127971 8.077155 7.506252 8.384047 33 H 5.692850 4.836590 6.776302 6.072240 6.942387 34 H 6.976418 6.361790 8.189928 7.671522 8.499653 35 H 6.175501 4.653183 7.112672 5.833095 6.969414 36 H 7.656976 6.333600 8.709460 7.566464 8.673583 37 H 6.515632 5.584496 7.613267 6.829179 7.753759 38 H 6.857556 5.123410 7.696294 6.194123 7.411251 39 H 8.699360 6.870709 9.568419 7.934344 9.231991 40 H 11.136054 10.171205 12.359096 11.493719 12.526812 41 H 11.131783 9.360251 12.045739 10.422738 11.726783 42 H 9.237786 8.468644 10.358272 9.676407 10.560768 43 H 2.933863 4.309148 4.265563 5.311126 5.296177 44 H 9.732528 8.151766 10.447841 8.987447 10.109507 45 H 1.085596 3.406025 2.134634 3.876695 3.391099 46 H 3.395080 1.084923 3.876588 2.151520 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254306 3.315312 0.000000 34 H 9.860551 2.586413 1.779276 0.000000 35 H 8.209490 3.061822 4.262399 4.716025 0.000000 36 H 9.948453 2.505692 4.735634 4.530748 1.776280 37 H 9.061023 2.487798 4.900107 4.856848 1.774644 38 H 8.572998 4.032778 2.551112 3.470921 3.471070 39 H 10.371390 4.285233 4.506256 4.628190 3.475857 40 H 13.875748 4.519557 6.127139 4.669933 6.483467 41 H 12.857396 5.783723 6.574139 6.173511 5.530224 42 H 11.839558 4.719926 3.649180 2.548088 6.703193 43 H 6.631086 5.175624 4.582823 5.225083 5.926549 44 H 11.093450 6.855923 4.776514 5.183205 7.044357 45 H 4.584413 6.847272 5.922282 7.009772 6.633268 46 H 4.601479 5.550372 4.326291 5.843791 3.811802 47 H 2.671109 8.960845 7.679345 9.041093 8.128081 48 H 2.673001 8.033473 6.550618 8.193933 6.060858 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812841 0.000000 39 H 3.090798 4.641433 2.413451 0.000000 40 H 5.004394 6.210149 6.009138 4.953679 0.000000 41 H 4.483352 6.254671 4.749606 2.504938 4.301250 42 H 6.199530 7.012993 4.499666 5.237221 4.204083 43 H 6.850909 5.680138 6.555626 8.257517 9.355005 44 H 7.085540 8.241591 3.658948 4.495535 6.698028 45 H 7.966134 6.713247 7.401895 9.220412 11.195453 46 H 5.504502 4.984693 4.192064 5.839703 9.393567 47 H 9.695144 8.521294 8.735859 10.632253 13.276072 48 H 7.813725 7.251181 6.270332 7.896641 11.817906 41 42 43 44 45 41 H 0.000000 42 H 6.003679 0.000000 43 H 10.426752 7.554465 0.000000 44 H 5.441007 4.163721 9.271374 0.000000 45 H 11.588569 9.308076 2.291576 10.231750 0.000000 46 H 8.329001 7.866790 4.771071 7.348389 4.296628 47 H 13.103848 11.201918 4.726097 11.404357 2.462559 48 H 10.348266 10.060795 6.330358 8.927290 4.962018 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864660 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3651950326 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3108510975 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2813 2466. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000295 -0.000000827 -0.000000699 2 9 0.000000257 -0.000000279 0.000000278 3 9 -0.000000152 0.000000918 0.000000921 4 8 -0.000000093 0.000000433 0.000000209 5 7 0.000000623 -0.000000220 0.000000591 6 7 0.000000228 -0.000000087 -0.000000496 7 7 0.000000004 0.000000284 0.000001287 8 7 0.000000377 0.000000436 0.000001360 9 7 -0.000000040 -0.000000071 -0.000001175 10 6 0.000000101 0.000000140 0.000000221 11 6 -0.000000081 0.000000100 -0.000000283 12 6 0.000000219 -0.000000128 0.000000500 13 6 0.000000010 0.000000334 0.000000490 14 6 -0.000000272 0.000000237 -0.000000599 15 6 -0.000000222 -0.000000436 -0.000000302 16 6 -0.000000211 0.000000062 0.000000553 17 6 -0.000000365 0.000000758 0.000000355 18 6 0.000000355 -0.000000484 -0.000000606 19 6 0.000000045 0.000000334 0.000000531 20 6 -0.000000510 0.000000897 0.000000717 21 6 0.000000393 -0.000000195 0.000001258 22 6 0.000000373 -0.000000818 -0.000000985 23 6 -0.000000277 0.000000709 0.000000716 24 6 -0.000000171 -0.000000454 -0.000000904 25 6 0.000000104 0.000000114 0.000001620 26 6 -0.000000058 -0.000000730 -0.000001032 27 6 -0.000000075 -0.000000142 -0.000000484 28 6 0.000000176 -0.000000697 -0.000000876 29 6 -0.000000477 -0.000000028 -0.000000771 30 6 -0.000000130 -0.000000257 -0.000001017 31 6 -0.000000073 -0.000000184 -0.000001031 32 1 0.000000024 -0.000000198 -0.000000314 33 1 0.000000263 -0.000000376 0.000000373 34 1 0.000000345 -0.000000479 0.000000417 35 1 -0.000000401 0.000000484 -0.000000596 36 1 -0.000000436 0.000000499 -0.000000491 37 1 -0.000000341 0.000000175 -0.000000919 38 1 -0.000000168 0.000000420 0.000000502 39 1 -0.000000343 0.000000932 0.000000428 40 1 0.000000093 0.000000148 0.000000596 41 1 -0.000000492 0.000001259 0.000000782 42 1 0.000000421 -0.000000486 0.000001374 43 1 0.000000409 -0.000001189 -0.000000845 44 1 0.000000147 0.000000477 0.000001778 45 1 0.000000325 -0.000000984 -0.000001078 46 1 -0.000000145 0.000000154 -0.000000467 47 1 0.000000230 -0.000000856 -0.000001240 48 1 -0.000000289 0.000000302 -0.000000646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001778 RMS 0.000000596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000069 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 48 DE= -2.55D-11 DEPred=-1.38D-11 R= 1.84D+00 Trust test= 1.84D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00125 0.00326 0.00370 0.00475 0.00543 Eigenvalues --- 0.00815 0.01007 0.01324 0.01398 0.01519 Eigenvalues --- 0.01812 0.01862 0.01899 0.02046 0.02060 Eigenvalues --- 0.02122 0.02131 0.02160 0.02163 0.02171 Eigenvalues --- 0.02177 0.02196 0.02201 0.02211 0.02223 Eigenvalues --- 0.02241 0.02244 0.02255 0.02265 0.02413 Eigenvalues --- 0.02478 0.02485 0.02520 0.02813 0.04002 Eigenvalues --- 0.04755 0.04964 0.05085 0.05490 0.05647 Eigenvalues --- 0.05686 0.05700 0.05919 0.06599 0.06731 Eigenvalues --- 0.07458 0.07971 0.08342 0.09209 0.12497 Eigenvalues --- 0.14625 0.15197 0.15823 0.15922 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16009 Eigenvalues --- 0.16017 0.16088 0.16204 0.16637 0.17053 Eigenvalues --- 0.17302 0.19467 0.20316 0.21842 0.22254 Eigenvalues --- 0.22686 0.22845 0.23396 0.23897 0.24073 Eigenvalues --- 0.24536 0.24713 0.24833 0.24995 0.25011 Eigenvalues --- 0.25185 0.25662 0.25868 0.26470 0.27362 Eigenvalues --- 0.28257 0.29045 0.29593 0.31726 0.31954 Eigenvalues --- 0.32859 0.33481 0.34233 0.34426 0.34453 Eigenvalues --- 0.34479 0.34644 0.34763 0.35062 0.35330 Eigenvalues --- 0.35347 0.35371 0.35439 0.35479 0.35544 Eigenvalues --- 0.35661 0.35897 0.35960 0.36120 0.36215 Eigenvalues --- 0.37203 0.41019 0.41726 0.42316 0.42838 Eigenvalues --- 0.42907 0.44793 0.44941 0.45391 0.45969 Eigenvalues --- 0.46495 0.46638 0.47034 0.47465 0.47738 Eigenvalues --- 0.48644 0.49173 0.49672 0.50204 0.52450 Eigenvalues --- 0.52832 0.53943 0.55211 0.56285 0.60669 Eigenvalues --- 0.64541 0.66107 1.26198 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-5.31101351D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.39830 0.60170 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002098 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 -0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 0.00000 -0.00000 0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 -0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 -0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 0.00000 -0.00000 0.00000 -0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 -0.00000 -0.00000 0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 -0.00000 0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 0.00000 2.59875 R12 2.50164 -0.00000 -0.00000 0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 -0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 -0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 -0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 0.00000 -0.00000 0.00000 -0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 -0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 -0.00000 0.00000 2.06574 R29 2.61837 -0.00000 -0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 0.00000 2.59496 R33 2.77375 -0.00000 -0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 0.00000 2.62466 R35 2.04808 -0.00000 -0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 -0.00000 -0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 -0.00000 0.00000 -0.00000 2.04954 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 -0.00000 -0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65149 -0.00000 -0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 0.00000 -0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 0.00000 -0.00000 0.00000 -0.00000 2.05148 R45 2.61995 -0.00000 -0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 -0.00000 -0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 0.00000 0.00000 -0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 -0.00000 0.00000 2.05093 R49 2.64942 0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 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1.21939 -0.00000 -0.00000 -0.00000 -0.00000 1.21939 D44 -0.88951 0.00000 0.00000 -0.00000 -0.00000 -0.88951 D45 -0.88112 -0.00000 0.00000 -0.00000 -0.00000 -0.88112 D46 -2.96174 -0.00000 -0.00000 -0.00000 -0.00000 -2.96174 D47 1.21255 -0.00000 -0.00000 -0.00000 -0.00000 1.21255 D48 -3.04562 -0.00000 -0.00000 -0.00000 -0.00000 -3.04562 D49 0.08833 -0.00000 -0.00000 -0.00000 -0.00000 0.08833 D50 1.16823 -0.00000 -0.00000 -0.00000 -0.00000 1.16823 D51 -1.98101 -0.00000 -0.00000 -0.00000 -0.00000 -1.98101 D52 -0.94312 0.00000 -0.00000 -0.00000 -0.00000 -0.94312 D53 2.19084 0.00000 -0.00000 -0.00000 -0.00000 2.19084 D54 1.11654 -0.00000 0.00000 0.00000 0.00000 1.11654 D55 -0.98094 -0.00000 0.00000 0.00000 0.00000 -0.98093 D56 -3.07539 -0.00000 0.00000 0.00000 0.00000 -3.07539 D57 -1.04883 0.00000 0.00000 0.00000 0.00000 -1.04883 D58 3.13688 0.00000 0.00000 0.00000 0.00000 3.13688 D59 1.04243 0.00000 0.00000 0.00000 0.00000 1.04243 D60 -3.12007 -0.00000 0.00000 0.00000 0.00000 -3.12007 D61 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3.13963 0.00000 -0.00000 -0.00000 -0.00000 3.13963 D116 0.00008 0.00000 -0.00000 -0.00000 -0.00000 0.00008 D117 -0.00189 0.00000 0.00000 -0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 -0.00000 0.00000 -3.14053 D119 3.13304 0.00000 0.00000 0.00000 0.00000 3.13304 D120 -0.00560 0.00000 0.00000 -0.00000 0.00000 -0.00560 D121 0.00336 0.00000 -0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 -0.00000 0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 -0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.018030D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664390 2.622771 2 9 0 -3.555853 -0.969128 1.768339 3 9 0 -6.961812 -0.892986 -1.449285 4 8 0 -0.770954 0.251590 -1.224665 5 7 0 -2.109161 1.983784 0.749140 6 7 0 1.548944 -1.080076 0.259551 7 7 0 -1.832916 2.689717 -0.368499 8 7 0 -3.694811 3.487536 0.625644 9 7 0 8.590530 0.980000 -1.725803 10 6 0 -1.492861 -0.226085 -0.115077 11 6 0 -0.877929 -1.596629 0.293744 12 6 0 -1.355128 0.789132 1.047526 13 6 0 -2.971501 -0.419450 -0.464913 14 6 0 -0.803468 -2.546283 -0.903092 15 6 0 0.481907 -1.425985 0.908981 16 6 0 -3.932427 -0.776906 0.480846 17 6 0 -3.422347 -0.231630 -1.772448 18 6 0 2.645810 -0.977208 1.082636 19 6 0 -5.275403 -0.941795 0.182409 20 6 0 -4.759811 -0.387375 -2.124194 21 6 0 -3.227283 2.461613 1.316805 22 6 0 2.399120 -1.256205 2.404362 23 6 0 -5.667104 -0.739846 -1.134729 24 6 0 3.931034 -0.573823 0.499593 25 6 0 -2.812043 3.580254 -0.395620 26 6 0 5.129831 -0.655484 1.223751 27 6 0 3.964123 -0.089717 -0.816937 28 6 0 6.329469 -0.255684 0.656726 29 6 0 5.158986 0.311304 -1.394555 30 6 0 6.349581 0.232048 -0.658454 31 6 0 7.584881 0.644224 -1.247510 32 1 0 -1.542632 -2.019849 1.054487 33 1 0 -0.300451 1.052196 1.158487 34 1 0 -1.726035 0.385130 1.988279 35 1 0 -0.126064 -2.143100 -1.657135 36 1 0 -1.792347 -2.676707 -1.350648 37 1 0 -0.432892 -3.524757 -0.586508 38 1 0 -0.969627 1.204760 -1.298566 39 1 0 -2.689633 0.037788 -2.525143 40 1 0 -5.988798 -1.215296 0.951094 41 1 0 -5.101277 -0.239688 -3.142956 42 1 0 -3.649758 2.040210 2.217956 43 1 0 3.081135 -1.233106 3.242842 44 1 0 -2.880756 4.322621 -1.178484 45 1 0 5.131368 -1.047047 2.236269 46 1 0 3.035142 -0.032082 -1.374367 47 1 0 7.254506 -0.322893 1.220355 48 1 0 5.179377 0.688119 -2.412226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443493 0.000000 3 F 8.753987 4.686091 0.000000 4 O 4.558926 4.266601 6.299780 0.000000 5 N 4.998838 3.442583 6.054510 2.947405 0.000000 6 N 2.562469 5.324256 8.682631 3.059110 4.796735 7 N 5.879787 4.574028 6.348970 2.793786 1.350469 8 N 7.090679 4.602925 5.845306 4.737502 2.188791 9 N 9.348451 12.788383 15.667159 9.403143 11.027979 10 C 3.819709 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367645 2.394352 3.813486 12 C 3.595586 2.907617 6.363842 2.406878 1.443882 13 C 4.992525 2.372978 4.137125 2.422793 2.827205 14 C 3.952138 4.147238 6.399759 2.816481 4.995620 15 C 1.750776 4.153399 7.826522 2.989375 4.285523 16 C 5.224042 1.355136 3.593891 3.736507 3.319291 17 C 6.226583 3.619240 3.615195 2.750174 3.604292 18 C 2.538183 6.239461 9.936001 4.302077 5.611457 19 C 6.539888 2.339395 2.347080 4.867657 4.348020 20 C 7.383137 4.115795 2.357955 4.138648 4.572132 21 C 5.877052 3.475892 5.731605 4.168551 1.341924 22 C 1.713894 5.995719 10.129638 5.049025 5.793263 23 C 7.492605 3.596909 1.341143 4.996330 4.860666 24 C 3.977811 7.603911 11.070415 5.075733 6.564114 25 C 7.021220 5.092431 6.191984 3.991661 2.086440 26 C 4.708228 8.708390 12.385853 6.452657 7.719715 27 C 4.964739 8.000441 10.973658 4.764839 6.605814 28 C 6.082118 9.973178 13.472178 7.362945 8.731222 29 C 6.284174 9.359050 12.180601 5.932674 7.760063 30 C 6.762409 10.268874 13.382238 7.143039 8.752156 31 C 8.187732 11.653935 14.629080 8.365086 9.987767 32 H 2.799489 2.380474 6.075047 3.308997 4.055030 33 H 3.259628 3.880118 7.413362 2.557685 2.075297 34 H 3.275452 2.287056 6.392479 3.354552 2.058628 35 H 4.394585 4.987538 6.952225 2.517431 5.172427 36 H 4.823997 3.969113 5.469439 3.103875 5.121490 37 H 3.893218 4.672197 7.092066 3.844780 5.910826 38 H 5.153868 4.562923 6.350554 0.976455 2.469518 39 H 6.420449 4.494241 4.502813 2.327720 3.852892 40 H 6.956524 2.578315 2.610068 5.840512 5.032543 41 H 8.336567 5.200119 2.599406 4.761606 5.389341 42 H 5.765104 3.044190 5.746477 4.830974 2.129329 43 H 2.451460 6.803929 11.090199 6.082888 6.595916 44 H 7.966712 6.094435 6.628040 4.585487 3.127499 45 H 4.442547 8.700163 12.643261 6.964333 7.988914 46 H 4.885518 7.361784 10.034234 3.819587 5.919193 47 H 6.788877 10.843513 14.476038 8.409290 9.655106 48 H 7.107343 9.824859 12.281516 6.083363 8.049582 6 7 8 9 10 6 N 0.000000 7 N 5.103211 0.000000 8 N 6.963768 2.256432 0.000000 9 N 7.600624 10.649584 12.757219 0.000000 10 C 3.181544 2.946482 4.380437 10.282210 0.000000 11 C 2.481472 4.441095 5.821831 10.018448 1.556813 12 C 3.542383 2.417774 3.596316 10.326854 1.549607 13 C 4.625548 3.312490 4.120319 11.714473 1.531715 14 C 3.005885 5.362952 6.863226 10.067707 2.545497 15 C 1.296140 4.891764 6.455071 8.858929 2.527481 16 C 5.494207 4.140870 4.273511 12.836685 2.570995 17 C 5.437151 3.609935 4.433653 12.073916 2.543586 18 C 1.375198 5.967505 7.768285 6.859861 4.373477 19 C 6.826183 5.034092 4.723738 14.127939 3.861135 20 C 6.779562 4.595396 4.869370 13.426095 3.838689 21 C 6.039345 2.199213 1.322424 12.292817 3.504600 22 C 2.313880 6.416322 7.924829 7.771257 4.749341 23 C 7.357385 5.200961 4.985941 14.373147 4.327580 24 C 2.447094 6.680374 8.640835 5.392370 5.469678 25 C 6.416083 1.323813 1.353091 11.770700 4.038212 26 C 3.732655 7.887045 9.767120 4.832299 6.770294 27 C 2.823602 6.444534 8.575374 4.834664 5.503624 28 C 4.867319 8.737906 10.700413 3.509381 7.860369 29 C 4.207661 7.456295 9.620778 3.511748 6.795066 30 C 5.060684 8.548537 10.636584 2.592396 7.874582 31 C 6.455771 9.677376 11.782384 1.163117 9.189409 32 H 3.327603 4.928403 5.928496 10.927492 2.141950 33 H 2.962250 2.713229 4.211471 9.347399 2.162824 34 H 3.982564 3.298021 3.918900 10.980883 2.202739 35 H 2.758506 5.284888 7.046353 9.259453 2.814432 36 H 4.038093 5.455709 6.747073 11.014371 2.760775 37 H 3.258827 6.373953 7.828262 10.149531 3.496716 38 H 3.740508 1.953303 4.042311 9.572337 1.929180 39 H 5.193233 3.523890 4.778975 11.347633 2.703758 40 H 7.570606 5.853358 5.242607 14.984723 4.725327 41 H 7.517229 5.192418 5.483857 13.818883 4.710510 42 H 6.371658 3.226844 2.152265 12.903562 3.902735 43 H 3.357239 7.251084 8.663003 7.742010 5.762911 44 H 7.132974 2.102480 2.148238 11.960898 4.873173 45 H 4.091732 8.321627 10.052760 5.636731 7.076950 46 H 2.444742 5.667270 7.853663 5.657752 4.703855 47 H 5.835230 9.704716 11.608643 3.487455 8.849247 48 H 4.841999 7.573340 9.788596 3.491752 7.115576 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529642 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851801 4.482293 17 C 3.550555 3.642472 1.395775 3.601657 4.884644 18 C 3.663709 4.373637 5.853220 4.278158 2.216762 19 C 4.447357 4.371851 2.449456 4.873489 5.823140 20 C 4.730511 4.799567 2.439733 4.669543 6.144467 21 C 4.799525 2.524810 3.397126 5.990146 5.388675 22 C 3.912754 4.485397 6.146257 4.781226 2.437355 23 C 5.070583 5.068841 2.795994 5.193441 6.515971 24 C 4.920836 5.486473 6.971305 5.317296 3.576347 25 C 5.569213 3.463472 4.003481 6.467330 6.133067 26 C 6.151734 6.646252 8.278821 6.580472 4.721858 27 C 5.191325 5.704650 6.952376 5.363960 4.109773 28 C 7.340059 7.765140 9.369788 7.652363 5.968854 29 C 6.552473 6.973218 8.216024 6.630098 5.495409 30 C 7.515826 7.910958 9.345827 7.677570 6.295675 31 C 8.889096 9.231032 10.638659 8.981222 7.706390 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741915 1.088946 2.866476 4.219519 3.052872 35 H 2.160986 4.174179 3.533960 1.090877 2.732916 36 H 2.169506 4.237268 2.696320 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709342 3.775491 3.728408 39 H 3.728232 3.887079 2.129099 3.586933 4.898418 40 H 5.167061 5.049547 3.426738 5.665438 6.474272 41 H 5.611495 5.714214 3.426394 5.367359 6.999817 42 H 4.961071 2.863639 3.702397 6.235241 5.549646 43 H 4.950102 5.346895 7.144500 5.831238 3.498585 44 H 6.419992 4.446146 4.796317 7.181422 6.979361 45 H 6.339329 6.845385 8.564272 6.879358 4.850028 46 H 4.532386 5.080790 6.087439 4.612833 3.698060 47 H 8.283568 8.682872 10.364394 8.624583 6.868905 48 H 7.016645 7.394583 8.453139 6.966583 6.129117 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418195 4.103059 6.809812 4.130960 4.722907 22 C 6.634616 7.237747 1.373191 7.995888 8.515456 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866106 7.703992 1.467808 9.219245 9.080188 25 C 4.583481 4.098608 7.262497 5.181813 4.745929 26 C 9.093469 9.071748 2.508740 10.461130 10.444407 27 C 8.031935 7.449368 2.476685 9.332393 8.826356 28 C 10.276630 10.049845 3.777743 11.634808 11.433416 29 C 9.346397 8.606792 3.756700 10.627019 9.970108 30 C 10.394022 9.846145 4.267507 11.714316 11.222775 31 C 11.732656 11.054490 5.696757 13.036373 12.418703 32 H 2.754104 3.837007 4.316357 3.981996 4.808246 33 H 4.122629 4.470439 3.578363 5.447832 5.721386 34 H 2.913906 4.171443 4.667888 4.197607 5.168462 35 H 4.574478 3.812152 4.068038 5.598459 4.977181 36 H 3.397581 2.968707 5.339139 4.182327 3.826913 37 H 4.575661 4.603041 4.330642 5.541916 5.561464 38 H 3.983905 2.881600 4.847937 5.033954 4.193096 39 H 3.353242 1.084438 6.520218 3.869965 2.151084 40 H 2.154526 3.869361 8.638892 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321686 4.597423 7.073043 3.959612 5.097024 43 H 7.551609 8.273534 2.218441 8.904090 9.539433 44 H 5.464849 4.624643 7.983971 5.941417 5.158418 45 H 9.236172 9.481601 2.741121 10.608030 10.829785 46 H 7.248696 6.472824 2.661148 8.503898 7.838990 47 H 11.220538 11.088751 4.656949 12.588049 12.471326 48 H 9.671668 8.674383 4.626699 10.894548 10.001356 21 22 23 24 25 21 C 0.000000 22 C 6.830912 0.000000 23 C 4.712970 8.823591 0.000000 24 C 7.818133 2.537824 9.737701 0.000000 25 C 2.087147 7.641168 5.230767 7.970373 0.000000 26 C 8.919994 3.035044 11.051848 1.402920 9.145337 27 C 7.923286 3.766523 9.658374 1.403105 7.717682 28 C 9.957455 4.416211 12.139254 2.424540 9.969407 29 C 9.072200 4.950325 10.880103 2.424688 8.673016 30 C 10.029404 5.215543 12.065328 2.799977 9.757813 31 C 11.259729 6.621172 13.324544 4.229256 10.837066 32 H 4.794826 4.235886 4.841729 5.688578 5.922446 33 H 3.252364 3.764120 6.105016 4.580779 3.887727 34 H 2.648849 4.459149 5.152744 5.927749 4.131731 35 H 6.298036 4.864041 5.739787 4.855322 6.446913 36 H 5.964618 5.803992 4.337257 6.372017 6.411039 37 H 6.875161 4.702332 5.954263 5.378799 7.495197 38 H 3.676528 5.578215 5.086711 5.514817 3.138914 39 H 4.574337 7.202072 3.376877 7.304542 4.135084 40 H 4.612957 8.512981 2.163377 9.950800 5.907852 41 H 5.540609 9.384136 2.145529 9.744868 5.232629 42 H 1.080805 6.891300 4.799885 8.200875 3.147107 43 H 7.560205 1.081076 9.794800 2.946591 8.434238 44 H 3.132076 8.475682 5.778773 8.555209 1.081067 45 H 9.111704 2.745393 11.316581 2.163512 9.562245 46 H 7.258022 4.022660 8.734268 2.146587 6.942369 47 H 10.845767 5.084065 13.141091 3.409975 10.917020 48 H 9.366050 5.891498 11.014411 3.410213 8.734640 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812628 6.127968 8.077157 7.506249 8.384047 33 H 5.692836 4.836616 6.776293 6.072264 6.942394 34 H 6.976408 6.361809 8.189922 7.671540 8.499659 35 H 6.175510 4.653165 7.112678 5.833078 6.969409 36 H 7.656985 6.333586 8.709466 7.566450 8.673579 37 H 6.515647 5.584473 7.613278 6.829158 7.753754 38 H 6.857548 5.123429 7.696289 6.194140 7.411256 39 H 8.699358 6.870713 9.568417 7.934347 9.231991 40 H 11.136052 10.171210 12.359095 11.493723 12.526814 41 H 11.131782 9.360253 12.045737 10.422739 11.726783 42 H 9.237769 8.468668 10.358259 9.676431 10.560775 43 H 2.933860 4.309155 4.265563 5.311132 5.296181 44 H 9.732511 8.151798 10.447828 8.987481 10.109518 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254315 3.315311 0.000000 34 H 9.860558 2.586412 1.779276 0.000000 35 H 8.209484 3.061822 4.262399 4.716025 0.000000 36 H 9.948448 2.505692 4.735634 4.530748 1.776280 37 H 9.061016 2.487798 4.900107 4.856847 1.774644 38 H 8.573004 4.032778 2.551114 3.470922 3.471071 39 H 10.371390 4.285234 4.506256 4.628190 3.475859 40 H 13.875750 4.519556 6.127139 4.669932 6.483467 41 H 12.857395 5.783723 6.574139 6.173510 5.530225 42 H 11.839566 4.719927 3.649179 2.548088 6.703196 43 H 6.631091 5.175624 4.582822 5.225083 5.926549 44 H 11.093463 6.855922 4.776515 5.183204 7.044359 45 H 4.584413 6.847279 5.922253 7.009751 6.633288 46 H 4.601479 5.550366 4.326336 5.843822 3.811768 47 H 2.671109 8.960849 7.679327 9.041079 8.128094 48 H 2.673001 8.033468 6.550653 8.193959 6.060831 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812841 0.000000 39 H 3.090800 4.641434 2.413449 0.000000 40 H 5.004393 6.210147 6.009137 4.953679 0.000000 41 H 4.483353 6.254672 4.749604 2.504938 4.301250 42 H 6.199533 7.012995 4.499668 5.237225 4.204090 43 H 6.850909 5.680138 6.555627 8.257517 9.355005 44 H 7.085540 8.241591 3.658948 4.495533 6.698027 45 H 7.966153 6.713279 7.401880 9.220410 11.195449 46 H 5.504475 4.984652 4.192099 5.839710 9.393576 47 H 9.695155 8.521313 8.735848 10.632250 13.276068 48 H 7.813702 7.251148 6.270359 7.896645 11.817913 41 42 43 44 45 41 H 0.000000 42 H 6.003684 0.000000 43 H 10.426752 7.554462 0.000000 44 H 5.441004 4.163721 9.271374 0.000000 45 H 11.588568 9.308042 2.291564 10.231716 0.000000 46 H 8.329004 7.866833 4.771079 7.348446 4.296628 47 H 13.103846 11.201894 4.726094 11.404331 2.462558 48 H 10.348268 10.060833 6.330366 8.927344 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864659 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3649847557 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3106408439 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3460 3301. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3473. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1461 484. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000300 -0.000000824 -0.000000585 2 9 0.000000220 -0.000000261 0.000000269 3 9 -0.000000324 0.000000896 0.000000877 4 8 -0.000000169 0.000000420 0.000000222 5 7 0.000000295 -0.000000079 0.000000878 6 7 0.000000037 -0.000000182 -0.000000513 7 7 0.000000105 0.000000196 0.000001162 8 7 0.000000350 0.000000132 0.000001560 9 7 -0.000000234 -0.000000138 -0.000001073 10 6 -0.000000037 0.000000123 0.000000189 11 6 -0.000000076 -0.000000011 -0.000000283 12 6 0.000000219 -0.000000172 0.000000476 13 6 -0.000000142 0.000000318 0.000000366 14 6 -0.000000311 0.000000298 -0.000000590 15 6 0.000000039 -0.000000326 -0.000000476 16 6 0.000000089 0.000000135 0.000000421 17 6 -0.000000249 0.000000734 0.000000569 18 6 0.000000122 -0.000000506 -0.000000707 19 6 0.000000010 0.000000307 0.000000642 20 6 -0.000000336 0.000000944 0.000000648 21 6 0.000000469 -0.000000216 0.000001259 22 6 0.000000342 -0.000000862 -0.000000795 23 6 -0.000000240 0.000000719 0.000000711 24 6 -0.000000008 -0.000000453 -0.000000781 25 6 0.000000194 0.000000299 0.000001513 26 6 0.000000097 -0.000000742 -0.000001015 27 6 -0.000000161 -0.000000084 -0.000000585 28 6 0.000000102 -0.000000728 -0.000000900 29 6 -0.000000402 0.000000033 -0.000000821 30 6 -0.000000205 -0.000000324 -0.000000857 31 6 0.000000234 -0.000000067 -0.000001207 32 1 0.000000045 -0.000000202 -0.000000322 33 1 0.000000270 -0.000000337 0.000000372 34 1 0.000000368 -0.000000455 0.000000393 35 1 -0.000000411 0.000000473 -0.000000581 36 1 -0.000000399 0.000000501 -0.000000472 37 1 -0.000000333 0.000000176 -0.000000928 38 1 -0.000000114 0.000000413 0.000000508 39 1 -0.000000404 0.000000905 0.000000459 40 1 0.000000061 0.000000139 0.000000633 41 1 -0.000000521 0.000001254 0.000000766 42 1 0.000000499 -0.000000405 0.000001218 43 1 0.000000443 -0.000001174 -0.000000831 44 1 0.000000132 0.000000523 0.000001734 45 1 0.000000309 -0.000001036 -0.000001121 46 1 -0.000000200 0.000000186 -0.000000477 47 1 0.000000229 -0.000000890 -0.000001263 48 1 -0.000000301 0.000000351 -0.000000660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001734 RMS 0.000000591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000396 RMS 0.000000038 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 49 DE= 5.46D-12 DEPred=-2.02D-11 R=-2.70D-01 Trust test=-2.70D-01 RLast= 7.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00168 0.00302 0.00369 0.00461 0.00544 Eigenvalues --- 0.00827 0.01007 0.01296 0.01394 0.01519 Eigenvalues --- 0.01812 0.01863 0.01899 0.02046 0.02060 Eigenvalues --- 0.02122 0.02131 0.02159 0.02163 0.02172 Eigenvalues --- 0.02177 0.02196 0.02201 0.02210 0.02223 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02405 Eigenvalues --- 0.02467 0.02494 0.02515 0.02815 0.04000 Eigenvalues --- 0.04744 0.04963 0.05066 0.05472 0.05644 Eigenvalues --- 0.05679 0.05700 0.05901 0.06586 0.06726 Eigenvalues --- 0.07453 0.07978 0.08330 0.09212 0.12476 Eigenvalues --- 0.14614 0.15126 0.15803 0.15914 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16004 0.16013 Eigenvalues --- 0.16014 0.16087 0.16190 0.16634 0.17045 Eigenvalues --- 0.17287 0.19482 0.20293 0.21825 0.22239 Eigenvalues --- 0.22660 0.22810 0.23387 0.23876 0.24058 Eigenvalues --- 0.24522 0.24697 0.24826 0.24995 0.25014 Eigenvalues --- 0.25182 0.25658 0.25866 0.26468 0.27374 Eigenvalues --- 0.28257 0.29042 0.29591 0.31717 0.31932 Eigenvalues --- 0.32854 0.33489 0.34245 0.34420 0.34452 Eigenvalues --- 0.34479 0.34646 0.34754 0.35060 0.35329 Eigenvalues --- 0.35346 0.35370 0.35438 0.35477 0.35542 Eigenvalues --- 0.35664 0.35898 0.35976 0.36054 0.36208 Eigenvalues --- 0.37190 0.41118 0.41761 0.42310 0.42734 Eigenvalues --- 0.42905 0.44694 0.44975 0.45359 0.45944 Eigenvalues --- 0.46477 0.46675 0.47022 0.47470 0.47726 Eigenvalues --- 0.48629 0.49142 0.49694 0.50165 0.52326 Eigenvalues --- 0.52805 0.53892 0.55158 0.56262 0.60651 Eigenvalues --- 0.64503 0.66035 1.26106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.66824359D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67524469D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 -0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 -0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 -0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 -0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 -0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A4 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 -0.00000 0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 -0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 -0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 -0.00000 0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 -0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88471 A21 1.91835 -0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 0.00000 0.00000 -0.00000 -0.00000 1.90272 A23 1.88349 0.00000 0.00000 0.00000 0.00000 1.88349 A24 1.89623 0.00000 0.00000 0.00000 0.00000 1.89623 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90749 -0.00000 0.00000 -0.00000 -0.00000 1.90749 A27 2.14424 -0.00000 0.00000 0.00000 0.00000 2.14424 A28 2.10457 0.00000 0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 0.00000 0.00000 0.00000 0.00000 2.03435 A30 1.91942 0.00000 0.00000 -0.00000 -0.00000 1.91942 A31 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A32 1.92369 -0.00000 0.00000 0.00000 0.00000 1.92369 A33 1.89949 -0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89705 0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89485 -0.00000 0.00000 -0.00000 -0.00000 1.89485 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A38 2.17768 0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04553 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2.11025 A59 2.25088 0.00000 0.00000 -0.00000 -0.00000 2.25087 A60 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08615 0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 -0.00000 0.00000 0.00000 0.00000 2.12777 A63 2.12607 -0.00000 0.00000 -0.00000 -0.00000 2.12607 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.07631 0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 -0.00000 0.00000 -0.00000 -0.00000 2.00532 A67 2.12209 -0.00000 0.00000 0.00000 0.00000 2.12209 A68 2.15574 0.00000 0.00000 -0.00000 -0.00000 2.15574 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 -0.00000 0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 -0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07171 -0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 -0.00000 0.00000 -0.00000 -0.00000 2.10427 A75 2.09013 -0.00000 0.00000 -0.00000 -0.00000 2.09013 A76 2.10304 0.00000 0.00000 0.00000 0.00000 2.10304 A77 2.08999 -0.00000 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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=-7.565711D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748935 -1.664390 2.622775 2 9 0 -3.555852 -0.969118 1.768344 3 9 0 -6.961813 -0.892991 -1.449278 4 8 0 -0.770954 0.251581 -1.224668 5 7 0 -2.109157 1.983787 0.749128 6 7 0 1.548942 -1.080076 0.259554 7 7 0 -1.832910 2.689714 -0.368514 8 7 0 -3.694806 3.487539 0.625621 9 7 0 8.590526 0.980018 -1.725797 10 6 0 -1.492861 -0.226087 -0.115077 11 6 0 -0.877930 -1.596630 0.293751 12 6 0 -1.355126 0.789135 1.047521 13 6 0 -2.971501 -0.419453 -0.464911 14 6 0 -0.803470 -2.546290 -0.903082 15 6 0 0.481907 -1.425985 0.908985 16 6 0 -3.932427 -0.776903 0.480851 17 6 0 -3.422348 -0.231640 -1.772447 18 6 0 2.645810 -0.977209 1.082638 19 6 0 -5.275403 -0.941792 0.182416 20 6 0 -4.759812 -0.387385 -2.124192 21 6 0 -3.227280 2.461619 1.316789 22 6 0 2.399122 -1.256205 2.404364 23 6 0 -5.667105 -0.739850 -1.134724 24 6 0 3.931033 -0.573823 0.499594 25 6 0 -2.812035 3.580252 -0.395641 26 6 0 5.129836 -0.655528 1.223735 27 6 0 3.964114 -0.089670 -0.816918 28 6 0 6.329474 -0.255724 0.656712 29 6 0 5.158976 0.311356 -1.394535 30 6 0 6.349578 0.232056 -0.658450 31 6 0 7.584877 0.644238 -1.247505 32 1 0 -1.542633 -2.019846 1.054496 33 1 0 -0.300448 1.052198 1.158479 34 1 0 -1.726033 0.385139 1.988276 35 1 0 -0.126066 -2.143111 -1.657126 36 1 0 -1.792350 -2.676715 -1.350636 37 1 0 -0.432895 -3.524763 -0.586493 38 1 0 -0.969624 1.204751 -1.298574 39 1 0 -2.689634 0.037773 -2.525144 40 1 0 -5.988798 -1.215288 0.951103 41 1 0 -5.101279 -0.239704 -3.142954 42 1 0 -3.649756 2.040220 2.217941 43 1 0 3.081137 -1.233102 3.242843 44 1 0 -2.880747 4.322616 -1.178508 45 1 0 5.131379 -1.047132 2.236238 46 1 0 3.035127 -0.032002 -1.374337 47 1 0 7.254517 -0.322969 1.220328 48 1 0 5.179361 0.688209 -2.412193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443495 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558929 4.266601 6.299780 0.000000 5 N 4.998844 3.442583 6.054512 2.947405 0.000000 6 N 2.562470 5.324255 8.682630 3.059109 4.796732 7 N 5.879792 4.574029 6.348974 2.793786 1.350469 8 N 7.090686 4.602924 5.845305 4.737499 2.188791 9 N 9.348450 12.788379 15.667159 9.403141 11.027965 10 C 3.819712 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120812 6.367644 2.394353 3.813486 12 C 3.595592 2.907617 6.363843 2.406878 1.443882 13 C 4.992526 2.372978 4.137125 2.422793 2.827205 14 C 3.952136 4.147239 6.399759 2.816480 4.995620 15 C 1.750776 4.153399 7.826522 2.989375 4.285523 16 C 5.224043 1.355136 3.593891 3.736507 3.319292 17 C 6.226585 3.619240 3.615195 2.750173 3.604293 18 C 2.538183 6.239461 9.936001 4.302077 5.611456 19 C 6.539889 2.339395 2.347080 4.867657 4.348021 20 C 7.383138 4.115794 2.357955 4.138648 4.572133 21 C 5.877059 3.475890 5.731603 4.168549 1.341924 22 C 1.713894 5.995720 10.129639 5.049028 5.793266 23 C 7.492606 3.596909 1.341144 4.996330 4.860667 24 C 3.977811 7.603909 11.070414 5.075732 6.564109 25 C 7.021226 5.092431 6.191987 3.991660 2.086440 26 C 4.708228 8.708394 12.385854 6.452663 7.719732 27 C 4.964736 8.000431 10.973654 4.764828 6.605781 28 C 6.082118 9.973181 13.472179 7.362950 8.731234 29 C 6.284172 9.359041 12.180598 5.932664 7.760030 30 C 6.762407 10.268871 13.382237 7.143036 8.752145 31 C 8.187731 11.653931 14.629080 8.365083 9.987754 32 H 2.799489 2.380475 6.075047 3.308997 4.055031 33 H 3.259634 3.880118 7.413363 2.557686 2.075297 34 H 3.275457 2.287055 6.392479 3.354552 2.058628 35 H 4.394583 4.987538 6.952225 2.517430 5.172426 36 H 4.823995 3.969114 5.469438 3.103875 5.121490 37 H 3.893214 4.672199 7.092065 3.844779 5.910826 38 H 5.153871 4.562923 6.350556 0.976454 2.469517 39 H 6.420450 4.494241 4.502813 2.327720 3.852892 40 H 6.956525 2.578315 2.610069 5.840512 5.032543 41 H 8.336568 5.200119 2.599406 4.761606 5.389342 42 H 5.765112 3.044186 5.746472 4.830972 2.129329 43 H 2.451461 6.803930 11.090200 6.082890 6.595919 44 H 7.966717 6.094436 6.628044 4.585485 3.127499 45 H 4.442548 8.700172 12.643262 6.964343 7.988950 46 H 4.885516 7.361768 10.034228 3.819565 5.919135 47 H 6.788878 10.843519 14.476040 8.409298 9.655130 48 H 7.107341 9.824845 12.281511 6.083347 8.049532 6 7 8 9 10 6 N 0.000000 7 N 5.103206 0.000000 8 N 6.963764 2.256432 0.000000 9 N 7.600625 10.649567 12.757202 0.000000 10 C 3.181542 2.946483 4.380436 10.282207 0.000000 11 C 2.481472 4.441095 5.821830 10.018449 1.556813 12 C 3.542380 2.417774 3.596316 10.326844 1.549607 13 C 4.625547 3.312492 4.120318 11.714470 1.531715 14 C 3.005886 5.362952 6.863224 10.067714 2.545497 15 C 1.296140 4.891764 6.455070 8.858929 2.527482 16 C 5.494206 4.140873 4.273510 12.836682 2.570995 17 C 5.437150 3.609938 4.433650 12.073915 2.543586 18 C 1.375197 5.967503 7.768285 6.859861 4.373477 19 C 6.826182 5.034095 4.723737 14.127937 3.861135 20 C 6.779561 4.595400 4.869368 13.426095 3.838689 21 C 6.039342 2.199213 1.322424 12.292802 3.504599 22 C 2.313880 6.416324 7.924833 7.771255 4.749342 23 C 7.357384 5.200965 4.985940 14.373146 4.327580 24 C 2.447094 6.680368 8.640831 5.392370 5.469676 25 C 6.416079 1.323813 1.353091 11.770681 4.038212 26 C 3.732652 7.887061 9.767141 4.832300 6.770299 27 C 2.823606 6.444495 8.575336 4.834664 5.503613 28 C 4.867317 8.737917 10.700428 3.509382 7.860372 29 C 4.207664 7.456257 9.620739 3.511749 6.795056 30 C 5.060684 8.548523 10.636571 2.592397 7.874579 31 C 6.455772 9.677361 11.782368 1.163117 9.189406 32 H 3.327603 4.928404 5.928496 10.927494 2.141950 33 H 2.962247 2.713228 4.211471 9.347388 2.162824 34 H 3.982562 3.298021 3.918901 10.980874 2.202739 35 H 2.758507 5.284887 7.046351 9.259461 2.814431 36 H 4.038094 5.455710 6.747071 11.014379 2.760775 37 H 3.258829 6.373953 7.828260 10.149541 3.496716 38 H 3.740504 1.953302 4.042309 9.572329 1.929180 39 H 5.193231 3.523893 4.778973 11.347633 2.703758 40 H 7.570605 5.853361 5.242606 14.984720 4.725327 41 H 7.517228 5.192422 5.483855 13.818884 4.710510 42 H 6.371656 3.226844 2.152265 12.903550 3.902733 43 H 3.357239 7.251086 8.663008 7.742005 5.762913 44 H 7.132969 2.102480 2.148238 11.960877 4.873173 45 H 4.091725 8.321662 10.052804 5.636732 7.076959 46 H 2.444749 5.667204 7.853598 5.657753 4.703836 47 H 5.835227 9.704741 11.608674 3.487455 8.849254 48 H 4.842004 7.573281 9.788534 3.491752 7.115562 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529642 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851801 4.482293 17 C 3.550554 3.642473 1.395775 3.601656 4.884644 18 C 3.663709 4.373636 5.853220 4.278157 2.216762 19 C 4.447357 4.371851 2.449456 4.873490 5.823140 20 C 4.730511 4.799567 2.439733 4.669542 6.144466 21 C 4.799524 2.524810 3.397124 5.990144 5.388675 22 C 3.912754 4.485400 6.146258 4.781225 2.437355 23 C 5.070583 5.068841 2.795994 5.193441 6.515970 24 C 4.920836 5.486470 6.971304 5.317297 3.576346 25 C 5.569213 3.463472 4.003482 6.467329 6.133067 26 C 6.151731 6.646265 8.278824 6.580460 4.721856 27 C 5.191329 5.704624 6.952368 5.363978 4.109775 28 C 7.340057 7.765149 9.369791 7.652355 5.968852 29 C 6.552476 6.973194 8.216017 6.630115 5.495410 30 C 7.515826 7.910950 9.345825 7.677575 6.295675 31 C 8.889097 9.231023 10.638657 8.981229 7.706391 32 H 1.095297 2.815241 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741916 1.088946 2.866476 4.219520 3.052873 35 H 2.160986 4.174179 3.533960 1.090877 2.732916 36 H 2.169506 4.237268 2.696320 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709344 3.775491 3.728408 39 H 3.728231 3.887080 2.129099 3.586932 4.898417 40 H 5.167061 5.049547 3.426738 5.665439 6.474271 41 H 5.611494 5.714215 3.426394 5.367357 6.999816 42 H 4.961070 2.863639 3.702394 6.235239 5.549647 43 H 4.950102 5.346898 7.144501 5.831238 3.498585 44 H 6.419992 4.446146 4.796319 7.181421 6.979360 45 H 6.339321 6.845412 8.564278 6.879334 4.850023 46 H 4.532393 5.080746 6.087426 4.612868 3.698064 47 H 8.283564 8.682890 10.364400 8.624568 6.868903 48 H 7.016651 7.394547 8.453128 6.966611 6.129120 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608742 6.747587 0.000000 19 C 1.385581 2.785609 7.972281 0.000000 20 C 2.760894 1.391686 8.091655 2.427681 0.000000 21 C 3.418193 4.103056 6.809812 4.130958 4.722904 22 C 6.634617 7.237748 1.373191 7.995889 8.515457 23 C 2.370772 2.388284 8.606833 1.388909 1.387969 24 C 7.866104 7.703991 1.467808 9.219244 9.080187 25 C 4.583483 4.098609 7.262495 5.181815 4.745932 26 C 9.093472 9.071750 2.508740 10.461133 10.444408 27 C 8.031927 7.449363 2.476685 9.332387 8.826351 28 C 10.276632 10.049847 3.777742 11.634810 11.433417 29 C 9.346389 8.606787 3.756700 10.627013 9.970105 30 C 10.394019 9.846144 4.267507 11.714314 11.222774 31 C 11.732653 11.054489 5.696757 13.036371 12.418703 32 H 2.754104 3.837006 4.316357 3.981996 4.808245 33 H 4.122629 4.470440 3.578363 5.447832 5.721386 34 H 2.913906 4.171443 4.667888 4.197607 5.168462 35 H 4.574479 3.812151 4.068038 5.598460 4.977180 36 H 3.397582 2.968706 5.339139 4.182328 3.826912 37 H 4.575662 4.603040 4.330641 5.541917 5.561463 38 H 3.983906 2.881602 4.847936 5.033955 4.193098 39 H 3.353242 1.084438 6.520217 3.869965 2.151084 40 H 2.154526 3.869361 8.638891 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321682 4.597419 7.073044 3.959607 5.097020 43 H 7.551610 8.273535 2.218440 8.904091 9.539433 44 H 5.464851 4.624645 7.983969 5.941420 5.158421 45 H 9.236178 9.481605 2.741119 10.608034 10.829786 46 H 7.248683 6.472815 2.661148 8.503887 7.838983 47 H 11.220543 11.088755 4.656948 12.588053 12.471329 48 H 9.671657 8.674376 4.626699 10.894539 10.001351 21 22 23 24 25 21 C 0.000000 22 C 6.830917 0.000000 23 C 4.712967 8.823592 0.000000 24 C 7.818129 2.537823 9.737700 0.000000 25 C 2.087147 7.641171 5.230769 7.970367 0.000000 26 C 8.920014 3.035045 11.051849 1.402920 9.145356 27 C 7.923251 3.766519 9.658370 1.403105 7.717642 28 C 9.957469 4.416211 12.139255 2.424540 9.969421 29 C 9.072165 4.950321 10.880099 2.424688 8.672975 30 C 10.029393 5.215540 12.065327 2.799977 9.757799 31 C 11.259716 6.621170 13.324543 4.229256 10.837049 32 H 4.794826 4.235886 4.841729 5.688578 5.922447 33 H 3.252364 3.764124 6.105016 4.580775 3.887727 34 H 2.648850 4.459152 5.152744 5.927746 4.131732 35 H 6.298034 4.864040 5.739787 4.855323 6.446911 36 H 5.964617 5.803991 4.337256 6.372018 6.411038 37 H 6.875160 4.702330 5.954263 5.378801 7.495196 38 H 3.676526 5.578217 5.086712 5.514814 3.138913 39 H 4.574335 7.202073 3.376877 7.304541 4.135084 40 H 4.612955 8.512981 2.163377 9.950798 5.907854 41 H 5.540607 9.384137 2.145529 9.744868 5.232631 42 H 1.080805 6.891306 4.799880 8.200872 3.147107 43 H 7.560210 1.081076 9.794801 2.946589 8.434241 44 H 3.132076 8.475684 5.778777 8.555202 1.081067 45 H 9.111744 2.745397 11.316583 2.163512 9.562285 46 H 7.257964 4.022655 8.734260 2.146587 6.942300 47 H 10.845796 5.084066 13.141094 3.409975 10.917049 48 H 9.365997 5.891494 11.014404 3.410213 8.734576 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791790 0.000000 29 C 2.791246 1.386419 2.428840 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812625 6.127971 8.077155 7.506252 8.384047 33 H 5.692853 4.836583 6.776304 6.072234 6.942385 34 H 6.976421 6.361786 8.189930 7.671518 8.499652 35 H 6.175498 4.653186 7.112670 5.833098 6.969415 36 H 7.656974 6.333603 8.709458 7.566467 8.673584 37 H 6.515629 5.584501 7.613265 6.829184 7.753761 38 H 6.857558 5.123406 7.696295 6.194118 7.411249 39 H 8.699360 6.870708 9.568419 7.934342 9.231990 40 H 11.136054 10.171203 12.359096 11.493717 12.526811 41 H 11.131783 9.360250 12.045739 10.422737 11.726783 42 H 9.237789 8.468637 10.358274 9.676400 10.560766 43 H 2.933864 4.309147 4.265564 5.311124 5.296177 44 H 9.732530 8.151756 10.447842 8.987436 10.109502 45 H 1.085596 3.406025 2.134634 3.876695 3.391099 46 H 3.395080 1.084923 3.876588 2.151519 3.401148 47 H 2.150552 3.877055 1.085306 3.410450 2.157956 48 H 3.876604 2.151005 3.410564 1.085385 2.157104 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254304 3.315312 0.000000 34 H 9.860550 2.586413 1.779276 0.000000 35 H 8.209492 3.061822 4.262399 4.716025 0.000000 36 H 9.948455 2.505692 4.735634 4.530748 1.776280 37 H 9.061025 2.487798 4.900106 4.856848 1.774644 38 H 8.572997 4.032778 2.551113 3.470921 3.471070 39 H 10.371390 4.285233 4.506256 4.628190 3.475857 40 H 13.875748 4.519556 6.127139 4.669932 6.483467 41 H 12.857396 5.783722 6.574140 6.173511 5.530224 42 H 11.839555 4.719927 3.649180 2.548088 6.703193 43 H 6.631086 5.175624 4.582825 5.225086 5.926548 44 H 11.093444 6.855923 4.776514 5.183204 7.044357 45 H 4.584414 6.847271 5.922287 7.009777 6.633264 46 H 4.601480 5.550373 4.326280 5.843784 3.811810 47 H 2.671109 8.960845 7.679348 9.041096 8.128079 48 H 2.673002 8.033474 6.550610 8.193927 6.060863 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812841 0.000000 39 H 3.090798 4.641432 2.413451 0.000000 40 H 5.004393 6.210148 6.009138 4.953679 0.000000 41 H 4.483351 6.254671 4.749606 2.504938 4.301250 42 H 6.199531 7.012994 4.499666 5.237221 4.204085 43 H 6.850908 5.680137 6.555628 8.257518 9.355005 44 H 7.085540 8.241590 3.658946 4.495535 6.698030 45 H 7.966130 6.713241 7.401899 9.220413 11.195454 46 H 5.504507 4.984702 4.192055 5.839701 9.393565 47 H 9.695141 8.521290 8.735862 10.632254 13.276073 48 H 7.813730 7.251188 6.270326 7.896639 11.817904 41 42 43 44 45 41 H 0.000000 42 H 6.003680 0.000000 43 H 10.426753 7.554468 0.000000 44 H 5.441008 4.163721 9.271376 0.000000 45 H 11.588569 9.308083 2.291578 10.231757 0.000000 46 H 8.329000 7.866780 4.771070 7.348375 4.296628 47 H 13.103848 11.201922 4.726098 11.404360 2.462560 48 H 10.348265 10.060785 6.330356 8.927275 4.962018 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488693 4.303947 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3651550095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3108110771 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2799. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 3.43D-15 for 1332 231. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000335 -0.000000812 -0.000000652 2 9 0.000000265 -0.000000283 0.000000343 3 9 -0.000000160 0.000000917 0.000000924 4 8 -0.000000109 0.000000378 0.000000238 5 7 0.000000288 -0.000000040 0.000000807 6 7 0.000000012 -0.000000127 -0.000000574 7 7 0.000000205 0.000000288 0.000001012 8 7 0.000000422 0.000000074 0.000001673 9 7 -0.000000157 -0.000000113 -0.000001116 10 6 0.000000080 0.000000094 0.000000154 11 6 -0.000000092 0.000000087 -0.000000328 12 6 0.000000269 -0.000000241 0.000000483 13 6 -0.000000004 0.000000367 0.000000412 14 6 -0.000000280 0.000000253 -0.000000614 15 6 -0.000000012 -0.000000381 -0.000000373 16 6 -0.000000152 0.000000083 0.000000497 17 6 -0.000000369 0.000000747 0.000000387 18 6 0.000000157 -0.000000512 -0.000000669 19 6 -0.000000006 0.000000325 0.000000540 20 6 -0.000000440 0.000000906 0.000000739 21 6 0.000000245 -0.000000098 0.000001309 22 6 0.000000326 -0.000000885 -0.000000744 23 6 -0.000000281 0.000000717 0.000000676 24 6 0.000000079 -0.000000442 -0.000000808 25 6 0.000000172 0.000000173 0.000001561 26 6 0.000000083 -0.000000713 -0.000001041 27 6 -0.000000072 -0.000000084 -0.000000612 28 6 0.000000097 -0.000000635 -0.000001090 29 6 -0.000000149 -0.000000001 -0.000000697 30 6 -0.000000065 -0.000000245 -0.000001028 31 6 -0.000000285 -0.000000245 -0.000000938 32 1 0.000000017 -0.000000204 -0.000000296 33 1 0.000000302 -0.000000347 0.000000374 34 1 0.000000338 -0.000000479 0.000000420 35 1 -0.000000414 0.000000478 -0.000000573 36 1 -0.000000419 0.000000502 -0.000000480 37 1 -0.000000342 0.000000186 -0.000000919 38 1 -0.000000168 0.000000454 0.000000519 39 1 -0.000000366 0.000000923 0.000000456 40 1 0.000000089 0.000000145 0.000000609 41 1 -0.000000495 0.000001259 0.000000788 42 1 0.000000514 -0.000000407 0.000001202 43 1 0.000000422 -0.000001183 -0.000000836 44 1 0.000000147 0.000000523 0.000001723 45 1 0.000000308 -0.000000983 -0.000001105 46 1 -0.000000212 0.000000151 -0.000000490 47 1 0.000000189 -0.000000859 -0.000001250 48 1 -0.000000316 0.000000289 -0.000000611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001723 RMS 0.000000589 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 0.000000040 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 50 DE= -2.50D-11 DEPred=-7.57D-12 R= 3.31D+00 Trust test= 3.31D+00 RLast= 8.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00139 0.00321 0.00369 0.00472 0.00542 Eigenvalues --- 0.00822 0.01006 0.01318 0.01398 0.01519 Eigenvalues --- 0.01812 0.01863 0.01900 0.02046 0.02060 Eigenvalues --- 0.02122 0.02131 0.02159 0.02163 0.02172 Eigenvalues --- 0.02177 0.02196 0.02201 0.02211 0.02223 Eigenvalues --- 0.02241 0.02244 0.02255 0.02265 0.02415 Eigenvalues --- 0.02478 0.02488 0.02521 0.02814 0.04002 Eigenvalues --- 0.04760 0.04965 0.05080 0.05489 0.05645 Eigenvalues --- 0.05682 0.05700 0.05921 0.06595 0.06712 Eigenvalues --- 0.07464 0.07971 0.08339 0.09208 0.12480 Eigenvalues --- 0.14621 0.15167 0.15798 0.15922 0.15998 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16013 Eigenvalues --- 0.16014 0.16087 0.16189 0.16630 0.17043 Eigenvalues --- 0.17300 0.19476 0.20313 0.21835 0.22245 Eigenvalues --- 0.22664 0.22815 0.23387 0.23880 0.24071 Eigenvalues --- 0.24537 0.24712 0.24833 0.24992 0.25009 Eigenvalues --- 0.25188 0.25662 0.25867 0.26479 0.27366 Eigenvalues --- 0.28250 0.29050 0.29591 0.31723 0.31956 Eigenvalues --- 0.32859 0.33481 0.34231 0.34421 0.34452 Eigenvalues --- 0.34477 0.34644 0.34763 0.35059 0.35329 Eigenvalues --- 0.35348 0.35370 0.35439 0.35480 0.35544 Eigenvalues --- 0.35663 0.35897 0.35964 0.36067 0.36206 Eigenvalues --- 0.37185 0.41118 0.41749 0.42314 0.42809 Eigenvalues --- 0.42904 0.44782 0.44982 0.45364 0.45981 Eigenvalues --- 0.46485 0.46640 0.47014 0.47467 0.47725 Eigenvalues --- 0.48644 0.49114 0.49707 0.50183 0.52357 Eigenvalues --- 0.52832 0.53915 0.55172 0.56267 0.60675 Eigenvalues --- 0.64495 0.66012 1.26146 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-3.04522452D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.36130 0.63870 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001572 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 -0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 -0.00000 0.00000 -0.00000 3.23879 R3 2.56084 0.00000 -0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 -0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 -0.00000 0.00000 -0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 0.00000 0.00000 -0.00000 0.00000 2.72854 R9 2.53587 0.00000 -0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 -0.00000 0.00000 -0.00000 2.44935 R11 2.59875 0.00000 0.00000 -0.00000 0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 -0.00000 -0.00000 0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 0.00000 0.00000 -0.00000 0.00000 2.19797 R16 2.94195 -0.00000 -0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 -0.00000 -0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 -0.00000 0.00000 0.00000 2.63763 R26 2.06146 -0.00000 -0.00000 0.00000 -0.00000 2.06146 R27 2.06595 0.00000 -0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 -0.00000 0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 -0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 -0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 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 0.000102 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.323285D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664392 2.622772 2 9 0 -3.555853 -0.969123 1.768341 3 9 0 -6.961812 -0.892988 -1.449281 4 8 0 -0.770954 0.251587 -1.224667 5 7 0 -2.109159 1.983785 0.749135 6 7 0 1.548943 -1.080076 0.259552 7 7 0 -1.832914 2.689715 -0.368505 8 7 0 -3.694808 3.487538 0.625635 9 7 0 8.590528 0.980008 -1.725800 10 6 0 -1.492861 -0.226086 -0.115077 11 6 0 -0.877929 -1.596629 0.293747 12 6 0 -1.355127 0.789133 1.047524 13 6 0 -2.971501 -0.419451 -0.464912 14 6 0 -0.803469 -2.546286 -0.903088 15 6 0 0.481907 -1.425985 0.908982 16 6 0 -3.932427 -0.776904 0.480848 17 6 0 -3.422348 -0.231634 -1.772448 18 6 0 2.645810 -0.977209 1.082637 19 6 0 -5.275403 -0.941793 0.182412 20 6 0 -4.759812 -0.387379 -2.124193 21 6 0 -3.227280 2.461615 1.316799 22 6 0 2.399121 -1.256207 2.404363 23 6 0 -5.667104 -0.739847 -1.134727 24 6 0 3.931033 -0.573823 0.499594 25 6 0 -2.812040 3.580253 -0.395629 26 6 0 5.129833 -0.655500 1.223745 27 6 0 3.964119 -0.089699 -0.816929 28 6 0 6.329471 -0.255699 0.656721 29 6 0 5.158981 0.311324 -1.394547 30 6 0 6.349580 0.232052 -0.658453 31 6 0 7.584879 0.644231 -1.247508 32 1 0 -1.542633 -2.019848 1.054490 33 1 0 -0.300449 1.052196 1.158483 34 1 0 -1.726033 0.385134 1.988277 35 1 0 -0.126065 -2.143105 -1.657131 36 1 0 -1.792348 -2.676710 -1.350643 37 1 0 -0.432894 -3.524760 -0.586502 38 1 0 -0.969626 1.204756 -1.298570 39 1 0 -2.689633 0.037781 -2.525143 40 1 0 -5.988798 -1.215292 0.951098 41 1 0 -5.101278 -0.239695 -3.142955 42 1 0 -3.649755 2.040215 2.217951 43 1 0 3.081136 -1.233107 3.242842 44 1 0 -2.880753 4.322619 -1.178494 45 1 0 5.131372 -1.047079 2.236257 46 1 0 3.035136 -0.032051 -1.374355 47 1 0 7.254510 -0.322921 1.220345 48 1 0 5.179371 0.688155 -2.412213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443494 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558928 4.266601 6.299780 0.000000 5 N 4.998841 3.442583 6.054511 2.947405 0.000000 6 N 2.562470 5.324255 8.682630 3.059110 4.796733 7 N 5.879790 4.574028 6.348972 2.793786 1.350469 8 N 7.090683 4.602925 5.845306 4.737501 2.188791 9 N 9.348451 12.788381 15.667159 9.403142 11.027972 10 C 3.819711 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120812 6.367644 2.394352 3.813486 12 C 3.595590 2.907617 6.363842 2.406878 1.443882 13 C 4.992526 2.372978 4.137125 2.422793 2.827205 14 C 3.952136 4.147239 6.399759 2.816481 4.995620 15 C 1.750776 4.153399 7.826522 2.989375 4.285523 16 C 5.224042 1.355136 3.593891 3.736507 3.319291 17 C 6.226584 3.619240 3.615195 2.750174 3.604293 18 C 2.538183 6.239461 9.936001 4.302077 5.611456 19 C 6.539889 2.339395 2.347080 4.867657 4.348021 20 C 7.383138 4.115795 2.357955 4.138648 4.572132 21 C 5.877056 3.475891 5.731605 4.168551 1.341924 22 C 1.713894 5.995719 10.129638 5.049027 5.793265 23 C 7.492605 3.596909 1.341143 4.996330 4.860667 24 C 3.977811 7.603910 11.070414 5.075733 6.564111 25 C 7.021224 5.092430 6.191986 3.991661 2.086440 26 C 4.708228 8.708391 12.385853 6.452659 7.719720 27 C 4.964738 8.000437 10.973656 4.764834 6.605800 28 C 6.082118 9.973178 13.472178 7.362947 8.731225 29 C 6.284173 9.359046 12.180600 5.932669 7.760049 30 C 6.762408 10.268872 13.382238 7.143037 8.752150 31 C 8.187732 11.653933 14.629080 8.365085 9.987760 32 H 2.799489 2.380474 6.075047 3.308997 4.055030 33 H 3.259632 3.880118 7.413362 2.557685 2.075297 34 H 3.275455 2.287055 6.392479 3.354552 2.058628 35 H 4.394583 4.987538 6.952226 2.517430 5.172427 36 H 4.823996 3.969114 5.469438 3.103875 5.121490 37 H 3.893215 4.672198 7.092065 3.844780 5.910826 38 H 5.153871 4.562922 6.350554 0.976455 2.469518 39 H 6.420450 4.494241 4.502813 2.327720 3.852892 40 H 6.956524 2.578315 2.610068 5.840512 5.032543 41 H 8.336567 5.200119 2.599406 4.761606 5.389342 42 H 5.765108 3.044189 5.746477 4.830974 2.129329 43 H 2.451460 6.803930 11.090199 6.082890 6.595918 44 H 7.966715 6.094435 6.628041 4.585486 3.127499 45 H 4.442548 8.700166 12.643261 6.964336 7.988927 46 H 4.885517 7.361777 10.034231 3.819578 5.919170 47 H 6.788877 10.843515 14.476039 8.409293 9.655114 48 H 7.107343 9.824853 12.281514 6.083356 8.049562 6 7 8 9 10 6 N 0.000000 7 N 5.103208 0.000000 8 N 6.963766 2.256432 0.000000 9 N 7.600624 10.649577 12.757211 0.000000 10 C 3.181543 2.946482 4.380437 10.282209 0.000000 11 C 2.481472 4.441095 5.821830 10.018449 1.556813 12 C 3.542381 2.417774 3.596316 10.326849 1.549607 13 C 4.625547 3.312490 4.120319 11.714471 1.531715 14 C 3.005885 5.362951 6.863226 10.067710 2.545497 15 C 1.296140 4.891764 6.455071 8.858929 2.527482 16 C 5.494207 4.140871 4.273511 12.836684 2.570995 17 C 5.437151 3.609936 4.433653 12.073916 2.543586 18 C 1.375197 5.967505 7.768285 6.859861 4.373477 19 C 6.826182 5.034093 4.723738 14.127938 3.861135 20 C 6.779562 4.595398 4.869371 13.426095 3.838689 21 C 6.039342 2.199213 1.322424 12.292810 3.504600 22 C 2.313880 6.416324 7.924831 7.771257 4.749342 23 C 7.357385 5.200962 4.985941 14.373147 4.327580 24 C 2.447093 6.680372 8.640833 5.392371 5.469677 25 C 6.416081 1.323813 1.353091 11.770691 4.038212 26 C 3.732654 7.887050 9.767127 4.832300 6.770296 27 C 2.823603 6.444518 8.575358 4.834664 5.503619 28 C 4.867318 8.737910 10.700418 3.509382 7.860370 29 C 4.207662 7.456280 9.620761 3.511749 6.795061 30 C 5.060684 8.548531 10.636578 2.592396 7.874580 31 C 6.455771 9.677369 11.782376 1.163117 9.189407 32 H 3.327603 4.928404 5.928496 10.927493 2.141950 33 H 2.962248 2.713229 4.211471 9.347394 2.162824 34 H 3.982562 3.298021 3.918900 10.980878 2.202739 35 H 2.758506 5.284888 7.046353 9.259457 2.814432 36 H 4.038093 5.455709 6.747072 11.014375 2.760775 37 H 3.258829 6.373953 7.828261 10.149536 3.496716 38 H 3.740506 1.953303 4.042311 9.572334 1.929180 39 H 5.193232 3.523891 4.778975 11.347633 2.703758 40 H 7.570605 5.853359 5.242607 14.984722 4.725327 41 H 7.517229 5.192419 5.483858 13.818884 4.710510 42 H 6.371656 3.226844 2.152265 12.903556 3.902734 43 H 3.357239 7.251086 8.663006 7.742008 5.762913 44 H 7.132972 2.102480 2.148238 11.960889 4.873173 45 H 4.091730 8.321640 10.052776 5.636732 7.076953 46 H 2.444744 5.667244 7.853637 5.657752 4.703847 47 H 5.835229 9.704725 11.608653 3.487455 8.849250 48 H 4.842001 7.573316 9.788570 3.491752 7.115570 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851801 4.482293 17 C 3.550555 3.642473 1.395775 3.601656 4.884644 18 C 3.663709 4.373636 5.853220 4.278158 2.216762 19 C 4.447357 4.371851 2.449456 4.873490 5.823140 20 C 4.730511 4.799567 2.439733 4.669543 6.144466 21 C 4.799525 2.524810 3.397126 5.990145 5.388675 22 C 3.912754 4.485399 6.146257 4.781226 2.437355 23 C 5.070583 5.068841 2.795994 5.193441 6.515970 24 C 4.920836 5.486471 6.971304 5.317296 3.576346 25 C 5.569213 3.463472 4.003481 6.467330 6.133067 26 C 6.151733 6.646256 8.278822 6.580468 4.721857 27 C 5.191327 5.704639 6.952372 5.363967 4.109773 28 C 7.340058 7.765142 9.369789 7.652361 5.968853 29 C 6.552474 6.973207 8.216021 6.630105 5.495409 30 C 7.515826 7.910954 9.345826 7.677572 6.295675 31 C 8.889097 9.231028 10.638658 8.981225 7.706391 32 H 1.095297 2.815240 2.628976 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741915 1.088946 2.866476 4.219519 3.052872 35 H 2.160986 4.174179 3.533961 1.090877 2.732916 36 H 2.169506 4.237268 2.696320 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709342 3.775491 3.728409 39 H 3.728232 3.887080 2.129099 3.586933 4.898418 40 H 5.167061 5.049547 3.426738 5.665439 6.474271 41 H 5.611494 5.714215 3.426394 5.367358 6.999817 42 H 4.961070 2.863639 3.702397 6.235241 5.549646 43 H 4.950102 5.346897 7.144501 5.831238 3.498585 44 H 6.419992 4.446146 4.796318 7.181422 6.979361 45 H 6.339326 6.845395 8.564274 6.879349 4.850026 46 H 4.532388 5.080772 6.087434 4.612847 3.698061 47 H 8.283567 8.682878 10.364396 8.624578 6.868904 48 H 7.016647 7.394568 8.453134 6.966594 6.129118 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608742 6.747587 0.000000 19 C 1.385581 2.785609 7.972281 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418195 4.103059 6.809812 4.130960 4.722907 22 C 6.634617 7.237748 1.373191 7.995888 8.515456 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866105 7.703991 1.467808 9.219245 9.080188 25 C 4.583481 4.098608 7.262496 5.181813 4.745931 26 C 9.093470 9.071749 2.508740 10.461131 10.444407 27 C 8.031932 7.449366 2.476685 9.332390 8.826354 28 C 10.276630 10.049846 3.777742 11.634809 11.433416 29 C 9.346393 8.606790 3.756700 10.627016 9.970107 30 C 10.394021 9.846144 4.267507 11.714315 11.222775 31 C 11.732655 11.054490 5.696758 13.036372 12.418703 32 H 2.754104 3.837006 4.316357 3.981996 4.808245 33 H 4.122629 4.470440 3.578363 5.447832 5.721386 34 H 2.913906 4.171443 4.667888 4.197607 5.168462 35 H 4.574479 3.812152 4.068038 5.598460 4.977181 36 H 3.397582 2.968706 5.339139 4.182328 3.826912 37 H 4.575662 4.603040 4.330642 5.541916 5.561463 38 H 3.983905 2.881600 4.847937 5.033954 4.193096 39 H 3.353242 1.084438 6.520218 3.869965 2.151084 40 H 2.154526 3.869361 8.638891 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321685 4.597423 7.073042 3.959611 5.097024 43 H 7.551609 8.273535 2.218441 8.904091 9.539433 44 H 5.464849 4.624643 7.983970 5.941418 5.158419 45 H 9.236174 9.481603 2.741120 10.608031 10.829785 46 H 7.248691 6.472820 2.661148 8.503893 7.838987 47 H 11.220540 11.088752 4.656949 12.588050 12.471327 48 H 9.671663 8.674380 4.626699 10.894544 10.001354 21 22 23 24 25 21 C 0.000000 22 C 6.830914 0.000000 23 C 4.712970 8.823592 0.000000 24 C 7.818131 2.537823 9.737701 0.000000 25 C 2.087147 7.641170 5.230767 7.970370 0.000000 26 C 8.920000 3.035044 11.051848 1.402920 9.145344 27 C 7.923271 3.766521 9.658372 1.403105 7.717666 28 C 9.957459 4.416211 12.139254 2.424540 9.969412 29 C 9.072185 4.950323 10.880101 2.424688 8.672999 30 C 10.029398 5.215542 12.065327 2.799977 9.757807 31 C 11.259722 6.621171 13.324543 4.229256 10.837059 32 H 4.794826 4.235885 4.841729 5.688578 5.922446 33 H 3.252364 3.764122 6.105016 4.580777 3.887727 34 H 2.648849 4.459150 5.152744 5.927747 4.131731 35 H 6.298036 4.864040 5.739787 4.855322 6.446912 36 H 5.964618 5.803991 4.337257 6.372018 6.411039 37 H 6.875161 4.702331 5.954263 5.378801 7.495197 38 H 3.676528 5.578217 5.086711 5.514816 3.138914 39 H 4.574337 7.202073 3.376877 7.304541 4.135085 40 H 4.612956 8.512981 2.163377 9.950799 5.907852 41 H 5.540609 9.384136 2.145529 9.744868 5.232630 42 H 1.080805 6.891302 4.799885 8.200872 3.147107 43 H 7.560207 1.081076 9.794801 2.946590 8.434241 44 H 3.132076 8.475684 5.778774 8.555206 1.081067 45 H 9.111718 2.745394 11.316581 2.163512 9.562260 46 H 7.257998 4.022658 8.734265 2.146587 6.942342 47 H 10.845777 5.084065 13.141092 3.409975 10.917030 48 H 9.366028 5.891497 11.014408 3.410213 8.734614 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791790 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812627 6.127969 8.077156 7.506250 8.384047 33 H 5.692841 4.836602 6.776296 6.072251 6.942389 34 H 6.976412 6.361799 8.189924 7.671530 8.499655 35 H 6.175506 4.653173 7.112675 5.833086 6.969412 36 H 7.656981 6.333593 8.709463 7.566456 8.673581 37 H 6.515641 5.584485 7.613274 6.829169 7.753758 38 H 6.857552 5.123420 7.696291 6.194131 7.411253 39 H 8.699359 6.870711 9.568418 7.934345 9.231991 40 H 11.136052 10.171207 12.359095 11.493720 12.526813 41 H 11.131783 9.360252 12.045738 10.422738 11.726783 42 H 9.237775 8.468655 10.358263 9.676417 10.560769 43 H 2.933861 4.309152 4.265563 5.311129 5.296180 44 H 9.732517 8.151781 10.447833 8.987463 10.109511 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254309 3.315311 0.000000 34 H 9.860554 2.586412 1.779276 0.000000 35 H 8.209488 3.061822 4.262399 4.716025 0.000000 36 H 9.948451 2.505693 4.735633 4.530748 1.776280 37 H 9.061021 2.487798 4.900106 4.856847 1.774644 38 H 8.573001 4.032778 2.551114 3.470922 3.471071 39 H 10.371390 4.285233 4.506256 4.628190 3.475859 40 H 13.875749 4.519556 6.127139 4.669932 6.483467 41 H 12.857396 5.783723 6.574140 6.173511 5.530225 42 H 11.839560 4.719927 3.649179 2.548088 6.703195 43 H 6.631089 5.175624 4.582824 5.225085 5.926548 44 H 11.093455 6.855922 4.776515 5.183204 7.044358 45 H 4.584414 6.847276 5.922266 7.009760 6.633279 46 H 4.601479 5.550368 4.326313 5.843806 3.811784 47 H 2.671109 8.960847 7.679334 9.041085 8.128088 48 H 2.673002 8.033470 6.550635 8.193946 6.060844 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968042 4.812841 0.000000 39 H 3.090798 4.641433 2.413449 0.000000 40 H 5.004393 6.210147 6.009137 4.953679 0.000000 41 H 4.483352 6.254671 4.749604 2.504938 4.301250 42 H 6.199533 7.012995 4.499668 5.237225 4.204089 43 H 6.850908 5.680137 6.555629 8.257517 9.355005 44 H 7.085539 8.241591 3.658947 4.495534 6.698027 45 H 7.966144 6.713265 7.401888 9.220411 11.195451 46 H 5.504487 4.984672 4.192082 5.839706 9.393571 47 H 9.695150 8.521305 8.735854 10.632251 13.276070 48 H 7.813713 7.251164 6.270346 7.896643 11.817909 41 42 43 44 45 41 H 0.000000 42 H 6.003684 0.000000 43 H 10.426753 7.554465 0.000000 44 H 5.441006 4.163721 9.271376 0.000000 45 H 11.588568 9.308056 2.291569 10.231731 0.000000 46 H 8.329003 7.866811 4.771076 7.348418 4.296628 47 H 13.103847 11.201903 4.726096 11.404342 2.462559 48 H 10.348267 10.060813 6.330363 8.927316 4.962018 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3650394075 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3106954899 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3502. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1350 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3502. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1598 1396. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000314 -0.000000818 -0.000000622 2 9 0.000000221 -0.000000263 0.000000271 3 9 -0.000000323 0.000000897 0.000000877 4 8 -0.000000173 0.000000436 0.000000232 5 7 0.000000265 -0.000000020 0.000000832 6 7 -0.000000044 -0.000000188 -0.000000544 7 7 0.000000103 0.000000172 0.000001204 8 7 0.000000304 0.000000135 0.000001630 9 7 -0.000000169 -0.000000116 -0.000001104 10 6 -0.000000044 0.000000113 0.000000183 11 6 -0.000000073 -0.000000002 -0.000000278 12 6 0.000000228 -0.000000169 0.000000490 13 6 -0.000000156 0.000000316 0.000000356 14 6 -0.000000309 0.000000289 -0.000000597 15 6 0.000000035 -0.000000335 -0.000000458 16 6 0.000000094 0.000000139 0.000000398 17 6 -0.000000234 0.000000733 0.000000590 18 6 0.000000137 -0.000000507 -0.000000688 19 6 0.000000012 0.000000306 0.000000645 20 6 -0.000000332 0.000000945 0.000000646 21 6 0.000000494 -0.000000261 0.000001278 22 6 0.000000319 -0.000000882 -0.000000731 23 6 -0.000000247 0.000000716 0.000000716 24 6 0.000000048 -0.000000438 -0.000000808 25 6 0.000000257 0.000000270 0.000001456 26 6 0.000000186 -0.000000724 -0.000001022 27 6 -0.000000082 -0.000000044 -0.000000659 28 6 0.000000130 -0.000000611 -0.000001193 29 6 -0.000000101 0.000000024 -0.000000677 30 6 -0.000000044 -0.000000262 -0.000000966 31 6 -0.000000342 -0.000000260 -0.000000929 32 1 0.000000051 -0.000000198 -0.000000327 33 1 0.000000258 -0.000000341 0.000000372 34 1 0.000000372 -0.000000455 0.000000385 35 1 -0.000000416 0.000000469 -0.000000577 36 1 -0.000000389 0.000000502 -0.000000469 37 1 -0.000000336 0.000000184 -0.000000932 38 1 -0.000000108 0.000000405 0.000000505 39 1 -0.000000413 0.000000905 0.000000463 40 1 0.000000063 0.000000138 0.000000629 41 1 -0.000000523 0.000001257 0.000000763 42 1 0.000000503 -0.000000390 0.000001196 43 1 0.000000449 -0.000001173 -0.000000827 44 1 0.000000122 0.000000545 0.000001721 45 1 0.000000295 -0.000001031 -0.000001105 46 1 -0.000000220 0.000000171 -0.000000479 47 1 0.000000154 -0.000000888 -0.000001264 48 1 -0.000000335 0.000000307 -0.000000588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001721 RMS 0.000000589 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 0.000000024 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 51 DE= 5.00D-11 DEPred=-1.32D-11 R=-3.78D+00 Trust test=-3.78D+00 RLast= 5.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00169 0.00303 0.00369 0.00467 0.00543 Eigenvalues --- 0.00828 0.01007 0.01296 0.01395 0.01519 Eigenvalues --- 0.01812 0.01864 0.01899 0.02046 0.02060 Eigenvalues --- 0.02122 0.02131 0.02158 0.02163 0.02172 Eigenvalues --- 0.02177 0.02196 0.02201 0.02210 0.02223 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02407 Eigenvalues --- 0.02468 0.02495 0.02517 0.02815 0.04001 Eigenvalues --- 0.04748 0.04965 0.05066 0.05469 0.05644 Eigenvalues --- 0.05676 0.05700 0.05903 0.06588 0.06715 Eigenvalues --- 0.07456 0.07977 0.08330 0.09210 0.12467 Eigenvalues --- 0.14616 0.15114 0.15789 0.15915 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16013 Eigenvalues --- 0.16015 0.16086 0.16186 0.16633 0.17036 Eigenvalues --- 0.17287 0.19484 0.20287 0.21820 0.22237 Eigenvalues --- 0.22654 0.22806 0.23384 0.23882 0.24050 Eigenvalues --- 0.24532 0.24684 0.24834 0.24993 0.25009 Eigenvalues --- 0.25180 0.25656 0.25866 0.26480 0.27375 Eigenvalues --- 0.28245 0.29034 0.29590 0.31704 0.31949 Eigenvalues --- 0.32846 0.33493 0.34245 0.34424 0.34453 Eigenvalues --- 0.34477 0.34648 0.34757 0.35065 0.35330 Eigenvalues --- 0.35346 0.35370 0.35438 0.35477 0.35542 Eigenvalues --- 0.35663 0.35898 0.35965 0.36052 0.36209 Eigenvalues --- 0.37180 0.41074 0.41733 0.42315 0.42726 Eigenvalues --- 0.42903 0.44698 0.44982 0.45376 0.46005 Eigenvalues --- 0.46486 0.46684 0.47027 0.47470 0.47714 Eigenvalues --- 0.48628 0.49138 0.49700 0.50157 0.52371 Eigenvalues --- 0.52802 0.53897 0.55133 0.56272 0.60682 Eigenvalues --- 0.64484 0.66010 1.26118 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-4.54204283D-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= 1.69202284D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000914 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59495 0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 -0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A4 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 -0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 -0.00000 0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 0.00000 0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 -0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 -0.00000 0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 -0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 -0.00000 0.00000 -0.00000 -0.00000 1.92505 A19 1.91038 0.00000 0.00000 -0.00000 -0.00000 1.91038 A20 1.88470 -0.00000 0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 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0.00000 0.00000 2.11025 A59 2.25088 0.00000 0.00000 -0.00000 -0.00000 2.25087 A60 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08615 0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A63 2.12607 0.00000 0.00000 -0.00000 -0.00000 2.12607 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.07631 -0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 -0.00000 0.00000 -0.00000 -0.00000 2.00532 A67 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A68 2.15574 0.00000 0.00000 -0.00000 -0.00000 2.15574 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 0.00000 0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07171 -0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 0.00000 0.00000 0.00000 0.00000 2.10427 A75 2.09013 0.00000 0.00000 -0.00000 -0.00000 2.09013 A76 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A77 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A78 2.09068 0.00000 0.00000 -0.00000 -0.00000 2.09068 A79 2.10278 -0.00000 0.00000 -0.00000 -0.00000 2.10278 A80 2.08972 -0.00000 0.00000 0.00000 0.00000 2.08972 A81 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A82 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A83 2.09586 -0.00000 0.00000 -0.00000 -0.00000 2.09586 A84 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12107 -0.00000 0.00000 -0.00000 -0.00000 -3.12107 D3 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D4 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12494 D5 -2.84355 -0.00000 0.00000 0.00000 0.00000 -2.84355 D6 -0.75946 -0.00000 0.00000 0.00000 0.00000 -0.75946 D7 1.35325 0.00000 0.00000 0.00000 0.00000 1.35325 D8 3.00371 -0.00000 0.00000 -0.00000 -0.00000 3.00371 D9 0.01494 -0.00000 0.00000 0.00000 0.00000 0.01494 D10 -1.01660 0.00000 0.00000 -0.00000 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1.21255 -0.00000 0.00000 -0.00000 -0.00000 1.21255 D48 -3.04562 -0.00000 0.00000 -0.00000 -0.00000 -3.04562 D49 0.08833 0.00000 0.00000 -0.00000 -0.00000 0.08833 D50 1.16823 0.00000 0.00000 -0.00000 -0.00000 1.16823 D51 -1.98101 0.00000 0.00000 0.00000 0.00000 -1.98101 D52 -0.94312 -0.00000 0.00000 -0.00000 -0.00000 -0.94312 D53 2.19084 -0.00000 0.00000 -0.00000 -0.00000 2.19084 D54 1.11654 0.00000 0.00000 -0.00000 -0.00000 1.11654 D55 -0.98093 0.00000 0.00000 -0.00000 -0.00000 -0.98093 D56 -3.07539 0.00000 0.00000 -0.00000 -0.00000 -3.07539 D57 -1.04883 -0.00000 0.00000 -0.00000 -0.00000 -1.04883 D58 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D59 1.04243 -0.00000 0.00000 -0.00000 -0.00000 1.04243 D60 -3.12007 0.00000 0.00000 -0.00000 -0.00000 -3.12007 D61 1.06564 0.00000 0.00000 -0.00000 -0.00000 1.06564 D62 -1.02881 0.00000 0.00000 -0.00000 -0.00000 -1.02881 D63 1.88620 0.00000 0.00000 0.00000 0.00000 1.88621 D64 -1.23837 0.00000 0.00000 0.00000 0.00000 -1.23837 D65 -2.23457 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-0.00000 3.13550 D84 -0.00688 -0.00000 0.00000 -0.00000 -0.00000 -0.00688 D85 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.12485 -0.00000 0.00000 0.00000 0.00000 -3.12485 D87 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D88 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D89 -2.95859 0.00000 0.00000 0.00001 0.00001 -2.95857 D90 0.18582 0.00000 0.00000 0.00001 0.00001 0.18583 D91 0.20002 0.00000 0.00000 0.00001 0.00001 0.20003 D92 -2.93876 0.00000 0.00000 0.00001 0.00001 -2.93875 D93 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D94 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D95 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D96 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13924 -0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00291 -0.00000 0.00000 0.00000 0.00000 -0.00291 D99 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D100 3.13945 -0.00000 0.00000 -0.00000 -0.00000 3.13945 D101 -3.12983 -0.00000 0.00000 0.00000 0.00000 -3.12983 D102 0.02596 0.00000 0.00000 0.00000 0.00000 0.02596 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D104 -3.11844 0.00000 0.00000 0.00000 0.00000 -3.11844 D105 3.13140 -0.00000 0.00000 -0.00000 -0.00000 3.13140 D106 -0.00692 0.00000 0.00000 -0.00000 -0.00000 -0.00692 D107 -0.00746 -0.00000 0.00000 -0.00000 -0.00000 -0.00746 D108 3.13740 0.00000 0.00000 -0.00000 -0.00000 3.13740 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13922 D111 3.12324 0.00000 0.00000 -0.00000 -0.00000 3.12324 D112 -0.01164 0.00000 0.00000 -0.00000 -0.00000 -0.01164 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13818 D115 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D116 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D117 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D118 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D119 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D120 -0.00560 -0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.063362D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748935 -1.664394 2.622773 2 9 0 -3.555852 -0.969120 1.768343 3 9 0 -6.961813 -0.892989 -1.449278 4 8 0 -0.770954 0.251583 -1.224668 5 7 0 -2.109157 1.983786 0.749130 6 7 0 1.548942 -1.080076 0.259553 7 7 0 -1.832910 2.689714 -0.368511 8 7 0 -3.694804 3.487540 0.625627 9 7 0 8.590525 0.980016 -1.725797 10 6 0 -1.492861 -0.226087 -0.115078 11 6 0 -0.877930 -1.596630 0.293749 12 6 0 -1.355126 0.789134 1.047521 13 6 0 -2.971501 -0.419452 -0.464912 14 6 0 -0.803470 -2.546290 -0.903084 15 6 0 0.481906 -1.425986 0.908984 16 6 0 -3.932427 -0.776903 0.480850 17 6 0 -3.422348 -0.231638 -1.772447 18 6 0 2.645810 -0.977210 1.082638 19 6 0 -5.275403 -0.941792 0.182415 20 6 0 -4.759812 -0.387383 -2.124192 21 6 0 -3.227278 2.461619 1.316793 22 6 0 2.399121 -1.256208 2.404363 23 6 0 -5.667105 -0.739848 -1.134724 24 6 0 3.931033 -0.573823 0.499594 25 6 0 -2.812035 3.580253 -0.395636 26 6 0 5.129834 -0.655515 1.223740 27 6 0 3.964115 -0.089682 -0.816923 28 6 0 6.329472 -0.255712 0.656716 29 6 0 5.158977 0.311343 -1.394540 30 6 0 6.349578 0.232056 -0.658451 31 6 0 7.584877 0.644237 -1.247505 32 1 0 -1.542634 -2.019847 1.054494 33 1 0 -0.300447 1.052197 1.158480 34 1 0 -1.726033 0.385137 1.988276 35 1 0 -0.126066 -2.143110 -1.657128 36 1 0 -1.792350 -2.676714 -1.350639 37 1 0 -0.432896 -3.524763 -0.586496 38 1 0 -0.969625 1.204752 -1.298573 39 1 0 -2.689634 0.037776 -2.525144 40 1 0 -5.988798 -1.215289 0.951101 41 1 0 -5.101279 -0.239700 -3.142954 42 1 0 -3.649754 2.040220 2.217946 43 1 0 3.081137 -1.233108 3.242843 44 1 0 -2.880747 4.322617 -1.178503 45 1 0 5.131376 -1.047108 2.236247 46 1 0 3.035130 -0.032024 -1.374344 47 1 0 7.254513 -0.322946 1.220336 48 1 0 5.179364 0.688187 -2.412201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443495 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558929 4.266601 6.299780 0.000000 5 N 4.998845 3.442583 6.054512 2.947405 0.000000 6 N 2.562470 5.324254 8.682630 3.059109 4.796731 7 N 5.879793 4.574029 6.348973 2.793786 1.350469 8 N 7.090686 4.602926 5.845308 4.737500 2.188791 9 N 9.348450 12.788379 15.667158 9.403140 11.027965 10 C 3.819712 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120812 6.367644 2.394353 3.813486 12 C 3.595593 2.907617 6.363843 2.406878 1.443882 13 C 4.992527 2.372978 4.137125 2.422793 2.827206 14 C 3.952135 4.147239 6.399759 2.816480 4.995620 15 C 1.750776 4.153398 7.826522 2.989376 4.285523 16 C 5.224043 1.355136 3.593891 3.736507 3.319292 17 C 6.226585 3.619240 3.615195 2.750173 3.604293 18 C 2.538183 6.239460 9.936001 4.302077 5.611455 19 C 6.539889 2.339395 2.347080 4.867657 4.348021 20 C 7.383139 4.115794 2.357955 4.138648 4.572133 21 C 5.877060 3.475892 5.731605 4.168550 1.341924 22 C 1.713894 5.995719 10.129639 5.049028 5.793266 23 C 7.492606 3.596909 1.341144 4.996330 4.860668 24 C 3.977811 7.603909 11.070414 5.075732 6.564108 25 C 7.021227 5.092432 6.191988 3.991660 2.086440 26 C 4.708228 8.708392 12.385853 6.452661 7.719725 27 C 4.964737 8.000433 10.973654 4.764830 6.605787 28 C 6.082118 9.973179 13.472178 7.362948 8.731228 29 C 6.284172 9.359042 12.180598 5.932665 7.760036 30 C 6.762408 10.268870 13.382237 7.143036 8.752144 31 C 8.187731 11.653931 14.629079 8.365083 9.987754 32 H 2.799488 2.380474 6.075046 3.308997 4.055031 33 H 3.259635 3.880118 7.413363 2.557686 2.075297 34 H 3.275458 2.287055 6.392479 3.354552 2.058628 35 H 4.394582 4.987538 6.952226 2.517430 5.172427 36 H 4.823995 3.969114 5.469438 3.103874 5.121490 37 H 3.893213 4.672198 7.092065 3.844780 5.910826 38 H 5.153873 4.562923 6.350555 0.976454 2.469517 39 H 6.420451 4.494241 4.502813 2.327720 3.852892 40 H 6.956524 2.578315 2.610069 5.840512 5.032544 41 H 8.336568 5.200119 2.599406 4.761606 5.389342 42 H 5.765111 3.044189 5.746476 4.830973 2.129330 43 H 2.451461 6.803930 11.090200 6.082891 6.595920 44 H 7.966718 6.094436 6.628044 4.585486 3.127499 45 H 4.442548 8.700169 12.643262 6.964340 7.988939 46 H 4.885517 7.361771 10.034229 3.819570 5.919148 47 H 6.788878 10.843516 14.476039 8.409296 9.655121 48 H 7.107342 9.824847 12.281512 6.083350 8.049542 6 7 8 9 10 6 N 0.000000 7 N 5.103206 0.000000 8 N 6.963763 2.256432 0.000000 9 N 7.600624 10.649568 12.757201 0.000000 10 C 3.181542 2.946482 4.380437 10.282207 0.000000 11 C 2.481472 4.441095 5.821831 10.018449 1.556813 12 C 3.542379 2.417774 3.596316 10.326844 1.549607 13 C 4.625547 3.312491 4.120319 11.714470 1.531715 14 C 3.005886 5.362951 6.863226 10.067713 2.545497 15 C 1.296140 4.891764 6.455071 8.858929 2.527482 16 C 5.494206 4.140872 4.273512 12.836682 2.570995 17 C 5.437150 3.609937 4.433653 12.073915 2.543586 18 C 1.375197 5.967504 7.768284 6.859861 4.373477 19 C 6.826182 5.034094 4.723739 14.127936 3.861135 20 C 6.779561 4.595399 4.869371 13.426094 3.838689 21 C 6.039340 2.199213 1.322424 12.292802 3.504599 22 C 2.313880 6.416325 7.924833 7.771255 4.749343 23 C 7.357384 5.200964 4.985943 14.373146 4.327580 24 C 2.447093 6.680368 8.640830 5.392370 5.469676 25 C 6.416078 1.323813 1.353091 11.770682 4.038212 26 C 3.732653 7.887055 9.767133 4.832299 6.770297 27 C 2.823604 6.444503 8.575343 4.834664 5.503615 28 C 4.867317 8.737912 10.700421 3.509381 7.860371 29 C 4.207663 7.456264 9.620746 3.511748 6.795057 30 C 5.060684 8.548524 10.636571 2.592396 7.874579 31 C 6.455771 9.677361 11.782368 1.163117 9.189405 32 H 3.327603 4.928404 5.928497 10.927493 2.141950 33 H 2.962245 2.713228 4.211471 9.347388 2.162824 34 H 3.982561 3.298021 3.918900 10.980874 2.202739 35 H 2.758507 5.284888 7.046352 9.259460 2.814431 36 H 4.038094 5.455710 6.747072 11.014377 2.760775 37 H 3.258830 6.373953 7.828262 10.149540 3.496716 38 H 3.740505 1.953302 4.042310 9.572330 1.929180 39 H 5.193232 3.523892 4.778975 11.347632 2.703758 40 H 7.570605 5.853360 5.242608 14.984720 4.725327 41 H 7.517229 5.192421 5.483858 13.818883 4.710510 42 H 6.371655 3.226844 2.152265 12.903548 3.902734 43 H 3.357239 7.251088 8.663008 7.742006 5.762914 44 H 7.132969 2.102480 2.148238 11.960878 4.873173 45 H 4.091727 8.321652 10.052790 5.636732 7.076956 46 H 2.444747 5.667219 7.853612 5.657752 4.703840 47 H 5.835228 9.704732 11.608662 3.487455 8.849251 48 H 4.842002 7.573294 9.788547 3.491752 7.115564 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851801 4.482293 17 C 3.550554 3.642473 1.395775 3.601656 4.884644 18 C 3.663709 4.373635 5.853220 4.278158 2.216762 19 C 4.447356 4.371852 2.449455 4.873490 5.823140 20 C 4.730511 4.799568 2.439733 4.669542 6.144466 21 C 4.799525 2.524810 3.397126 5.990145 5.388675 22 C 3.912754 4.485400 6.146258 4.781225 2.437355 23 C 5.070583 5.068841 2.795994 5.193441 6.515970 24 C 4.920836 5.486469 6.971304 5.317297 3.576346 25 C 5.569213 3.463472 4.003482 6.467330 6.133067 26 C 6.151732 6.646260 8.278823 6.580464 4.721857 27 C 5.191328 5.704629 6.952369 5.363974 4.109774 28 C 7.340057 7.765144 9.369790 7.652358 5.968853 29 C 6.552475 6.973198 8.216018 6.630111 5.495410 30 C 7.515826 7.910950 9.345825 7.677574 6.295675 31 C 8.889097 9.231023 10.638656 8.981228 7.706391 32 H 1.095297 2.815241 2.628976 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741915 1.088946 2.866476 4.219519 3.052872 35 H 2.160986 4.174179 3.533961 1.090877 2.732916 36 H 2.169506 4.237268 2.696320 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709343 3.775491 3.728409 39 H 3.728231 3.887080 2.129099 3.586932 4.898418 40 H 5.167060 5.049547 3.426738 5.665439 6.474271 41 H 5.611494 5.714215 3.426394 5.367358 6.999817 42 H 4.961071 2.863639 3.702396 6.235241 5.549647 43 H 4.950102 5.346899 7.144502 5.831237 3.498585 44 H 6.419992 4.446146 4.796319 7.181421 6.979361 45 H 6.339323 6.845404 8.564276 6.879341 4.850025 46 H 4.532391 5.080756 6.087429 4.612859 3.698063 47 H 8.283565 8.682883 10.364397 8.624573 6.868903 48 H 7.016649 7.394554 8.453130 6.966605 6.129119 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608742 6.747587 0.000000 19 C 1.385581 2.785608 7.972281 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418195 4.103058 6.809811 4.130960 4.722907 22 C 6.634617 7.237748 1.373191 7.995889 8.515457 23 C 2.370772 2.388284 8.606833 1.388909 1.387969 24 C 7.866104 7.703991 1.467808 9.219244 9.080187 25 C 4.583483 4.098609 7.262495 5.181815 4.745932 26 C 9.093470 9.071749 2.508740 10.461131 10.444408 27 C 8.031928 7.449364 2.476685 9.332388 8.826352 28 C 10.276631 10.049846 3.777742 11.634809 11.433416 29 C 9.346390 8.606788 3.756700 10.627014 9.970105 30 C 10.394019 9.846144 4.267507 11.714314 11.222774 31 C 11.732653 11.054489 5.696757 13.036370 12.418702 32 H 2.754104 3.837006 4.316357 3.981996 4.808245 33 H 4.122629 4.470440 3.578362 5.447832 5.721386 34 H 2.913906 4.171443 4.667887 4.197607 5.168462 35 H 4.574479 3.812152 4.068038 5.598460 4.977181 36 H 3.397582 2.968706 5.339139 4.182328 3.826912 37 H 4.575662 4.603040 4.330642 5.541916 5.561463 38 H 3.983905 2.881601 4.847937 5.033955 4.193097 39 H 3.353242 1.084438 6.520218 3.869965 2.151084 40 H 2.154526 3.869361 8.638891 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321685 4.597422 7.073042 3.959611 5.097023 43 H 7.551610 8.273536 2.218441 8.904091 9.539434 44 H 5.464851 4.624645 7.983969 5.941420 5.158421 45 H 9.236176 9.481604 2.741120 10.608032 10.829786 46 H 7.248686 6.472817 2.661148 8.503889 7.838985 47 H 11.220541 11.088753 4.656948 12.588051 12.471328 48 H 9.671658 8.674377 4.626699 10.894541 10.001352 21 22 23 24 25 21 C 0.000000 22 C 6.830916 0.000000 23 C 4.712970 8.823592 0.000000 24 C 7.818128 2.537823 9.737700 0.000000 25 C 2.087147 7.641172 5.230769 7.970367 0.000000 26 C 8.920006 3.035045 11.051849 1.402920 9.145349 27 C 7.923258 3.766520 9.658370 1.403105 7.717650 28 C 9.957462 4.416211 12.139254 2.424540 9.969414 29 C 9.072171 4.950322 10.880100 2.424688 8.672982 30 C 10.029392 5.215541 12.065326 2.799977 9.757799 31 C 11.259715 6.621170 13.324542 4.229256 10.837050 32 H 4.794826 4.235885 4.841728 5.688578 5.922446 33 H 3.252364 3.764124 6.105016 4.580774 3.887727 34 H 2.648849 4.459152 5.152744 5.927745 4.131731 35 H 6.298035 4.864040 5.739787 4.855323 6.446912 36 H 5.964618 5.803991 4.337257 6.372018 6.411039 37 H 6.875161 4.702329 5.954263 5.378802 7.495197 38 H 3.676527 5.578218 5.086712 5.514814 3.138913 39 H 4.574336 7.202074 3.376877 7.304541 4.135085 40 H 4.612957 8.512981 2.163377 9.950798 5.907854 41 H 5.540609 9.384137 2.145529 9.744868 5.232632 42 H 1.080805 6.891305 4.799884 8.200870 3.147107 43 H 7.560210 1.081076 9.794801 2.946590 8.434243 44 H 3.132076 8.475685 5.778777 8.555202 1.081067 45 H 9.111731 2.745396 11.316582 2.163512 9.562273 46 H 7.257977 4.022657 8.734262 2.146587 6.942316 47 H 10.845785 5.084066 13.141093 3.409975 10.917038 48 H 9.366007 5.891495 11.014405 3.410213 8.734589 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812626 6.127970 8.077156 7.506251 8.384047 33 H 5.692846 4.836590 6.776298 6.072240 6.942385 34 H 6.976416 6.361790 8.189926 7.671522 8.499652 35 H 6.175502 4.653181 7.112673 5.833093 6.969414 36 H 7.656977 6.333599 8.709461 7.566463 8.673583 37 H 6.515635 5.584495 7.613270 6.829179 7.753761 38 H 6.857555 5.123411 7.696293 6.194122 7.411250 39 H 8.699360 6.870709 9.568419 7.934343 9.231990 40 H 11.136053 10.171204 12.359095 11.493718 12.526811 41 H 11.131783 9.360251 12.045738 10.422738 11.726783 42 H 9.237781 8.468643 10.358266 9.676405 10.560764 43 H 2.933863 4.309150 4.265564 5.311127 5.296178 44 H 9.732522 8.151765 10.447835 8.987445 10.109503 45 H 1.085596 3.406025 2.134634 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254304 3.315311 0.000000 34 H 9.860550 2.586413 1.779276 0.000000 35 H 8.209490 3.061822 4.262399 4.716025 0.000000 36 H 9.948453 2.505692 4.735633 4.530748 1.776280 37 H 9.061024 2.487798 4.900106 4.856848 1.774644 38 H 8.572997 4.032778 2.551114 3.470922 3.471070 39 H 10.371390 4.285233 4.506256 4.628190 3.475859 40 H 13.875747 4.519556 6.127139 4.669932 6.483467 41 H 12.857395 5.783722 6.574140 6.173510 5.530225 42 H 11.839554 4.719928 3.649179 2.548088 6.703195 43 H 6.631088 5.175624 4.582826 5.225087 5.926548 44 H 11.093445 6.855922 4.776514 5.183204 7.044358 45 H 4.584413 6.847274 5.922277 7.009769 6.633271 46 H 4.601479 5.550371 4.326293 5.843792 3.811799 47 H 2.671109 8.960846 7.679340 9.041090 8.128083 48 H 2.673001 8.033472 6.550619 8.193933 6.060855 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812841 0.000000 39 H 3.090798 4.641433 2.413450 0.000000 40 H 5.004393 6.210147 6.009138 4.953679 0.000000 41 H 4.483352 6.254671 4.749605 2.504938 4.301250 42 H 6.199533 7.012995 4.499667 5.237224 4.204089 43 H 6.850908 5.680136 6.555630 8.257518 9.355005 44 H 7.085540 8.241591 3.658947 4.495535 6.698029 45 H 7.966137 6.713253 7.401894 9.220412 11.195452 46 H 5.504499 4.984690 4.192066 5.839703 9.393567 47 H 9.695146 8.521298 8.735857 10.632252 13.276071 48 H 7.813723 7.251179 6.270333 7.896640 11.817905 41 42 43 44 45 41 H 0.000000 42 H 6.003683 0.000000 43 H 10.426753 7.554467 0.000000 44 H 5.441008 4.163721 9.271378 0.000000 45 H 11.588569 9.308070 2.291574 10.231744 0.000000 46 H 8.329001 7.866792 4.771073 7.348391 4.296628 47 H 13.103847 11.201911 4.726097 11.404350 2.462559 48 H 10.348266 10.060794 6.330359 8.927290 4.962018 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864657 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3651108281 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3107669090 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1350 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1461 484. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000321 -0.000000817 -0.000000596 2 9 0.000000242 -0.000000278 0.000000323 3 9 -0.000000229 0.000000908 0.000000904 4 8 -0.000000140 0.000000386 0.000000228 5 7 0.000000294 -0.000000094 0.000000883 6 7 0.000000036 -0.000000153 -0.000000558 7 7 0.000000189 0.000000249 0.000001048 8 7 0.000000428 0.000000065 0.000001615 9 7 -0.000000193 -0.000000124 -0.000001094 10 6 0.000000029 0.000000111 0.000000152 11 6 -0.000000087 0.000000019 -0.000000305 12 6 0.000000247 -0.000000227 0.000000471 13 6 -0.000000063 0.000000350 0.000000392 14 6 -0.000000303 0.000000277 -0.000000599 15 6 0.000000038 -0.000000346 -0.000000431 16 6 -0.000000037 0.000000112 0.000000464 17 6 -0.000000327 0.000000742 0.000000459 18 6 0.000000113 -0.000000512 -0.000000685 19 6 -0.000000007 0.000000314 0.000000591 20 6 -0.000000380 0.000000927 0.000000698 21 6 0.000000307 -0.000000100 0.000001263 22 6 0.000000326 -0.000000875 -0.000000770 23 6 -0.000000266 0.000000718 0.000000682 24 6 0.000000033 -0.000000449 -0.000000779 25 6 0.000000120 0.000000277 0.000001557 26 6 0.000000115 -0.000000728 -0.000001005 27 6 -0.000000144 -0.000000081 -0.000000624 28 6 0.000000095 -0.000000674 -0.000000996 29 6 -0.000000264 0.000000012 -0.000000767 30 6 -0.000000101 -0.000000283 -0.000000943 31 6 -0.000000028 -0.000000156 -0.000001075 32 1 0.000000027 -0.000000203 -0.000000310 33 1 0.000000300 -0.000000338 0.000000371 34 1 0.000000349 -0.000000473 0.000000420 35 1 -0.000000407 0.000000480 -0.000000582 36 1 -0.000000410 0.000000503 -0.000000476 37 1 -0.000000338 0.000000185 -0.000000923 38 1 -0.000000144 0.000000439 0.000000523 39 1 -0.000000384 0.000000917 0.000000455 40 1 0.000000076 0.000000140 0.000000621 41 1 -0.000000508 0.000001258 0.000000782 42 1 0.000000517 -0.000000407 0.000001200 43 1 0.000000433 -0.000001177 -0.000000836 44 1 0.000000146 0.000000510 0.000001738 45 1 0.000000297 -0.000000992 -0.000001108 46 1 -0.000000210 0.000000146 -0.000000487 47 1 0.000000200 -0.000000856 -0.000001245 48 1 -0.000000314 0.000000299 -0.000000648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001738 RMS 0.000000588 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 0.000000032 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 52 DE= 7.28D-12 DEPred=-1.06D-12 R=-6.84D+00 Trust test=-6.84D+00 RLast= 2.80D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00133 0.00322 0.00369 0.00476 0.00542 Eigenvalues --- 0.00823 0.01008 0.01326 0.01398 0.01519 Eigenvalues --- 0.01812 0.01864 0.01900 0.02046 0.02060 Eigenvalues --- 0.02122 0.02131 0.02158 0.02163 0.02172 Eigenvalues --- 0.02177 0.02196 0.02201 0.02211 0.02223 Eigenvalues --- 0.02241 0.02244 0.02255 0.02264 0.02415 Eigenvalues --- 0.02479 0.02490 0.02522 0.02814 0.04003 Eigenvalues --- 0.04763 0.04967 0.05079 0.05490 0.05646 Eigenvalues --- 0.05679 0.05700 0.05922 0.06598 0.06717 Eigenvalues --- 0.07463 0.07973 0.08340 0.09208 0.12474 Eigenvalues --- 0.14623 0.15174 0.15790 0.15923 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16004 0.16013 Eigenvalues --- 0.16018 0.16087 0.16186 0.16635 0.17037 Eigenvalues --- 0.17301 0.19481 0.20305 0.21836 0.22252 Eigenvalues --- 0.22671 0.22828 0.23391 0.23893 0.24071 Eigenvalues --- 0.24540 0.24709 0.24835 0.24993 0.25010 Eigenvalues --- 0.25188 0.25662 0.25867 0.26477 0.27373 Eigenvalues --- 0.28237 0.29056 0.29589 0.31717 0.31968 Eigenvalues --- 0.32859 0.33520 0.34237 0.34421 0.34452 Eigenvalues --- 0.34477 0.34645 0.34765 0.35065 0.35330 Eigenvalues --- 0.35348 0.35371 0.35439 0.35480 0.35543 Eigenvalues --- 0.35661 0.35899 0.35962 0.36067 0.36212 Eigenvalues --- 0.37184 0.41104 0.41745 0.42317 0.42789 Eigenvalues --- 0.42899 0.44736 0.45001 0.45380 0.45974 Eigenvalues --- 0.46492 0.46666 0.47041 0.47470 0.47724 Eigenvalues --- 0.48633 0.49128 0.49693 0.50166 0.52362 Eigenvalues --- 0.52816 0.53910 0.55183 0.56269 0.60656 Eigenvalues --- 0.64490 0.66069 1.26148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-2.35886394D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32941155D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 -0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 -0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59495 -0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 -0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 -0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 -0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 -0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 -0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 -0.00000 0.00000 -0.00000 -0.00000 1.86151 A3 2.09059 0.00000 0.00000 0.00000 0.00000 2.09060 A4 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 -0.00000 0.00000 -0.00000 -0.00000 2.26832 A6 1.95702 -0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 -0.00000 0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 0.00000 0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 0.00000 0.00000 -0.00000 -0.00000 1.90030 A11 1.93689 -0.00000 0.00000 0.00000 0.00000 1.93689 A12 1.92264 -0.00000 0.00000 -0.00000 -0.00000 1.92264 A13 1.90726 0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.94453 -0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 -0.00000 0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 0.00000 0.00000 -0.00000 -0.00000 1.92505 A19 1.91038 -0.00000 0.00000 -0.00000 -0.00000 1.91038 A20 1.88470 0.00000 0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 0.00000 0.00000 0.00000 0.00000 1.90273 A23 1.88349 -0.00000 0.00000 -0.00000 -0.00000 1.88349 A24 1.89623 -0.00000 0.00000 -0.00000 -0.00000 1.89623 A25 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90749 0.00000 0.00000 -0.00000 -0.00000 1.90749 A27 2.14424 0.00000 0.00000 -0.00000 -0.00000 2.14424 A28 2.10457 -0.00000 0.00000 0.00000 0.00000 2.10457 A29 2.03435 -0.00000 0.00000 0.00000 0.00000 2.03435 A30 1.91942 -0.00000 0.00000 0.00000 0.00000 1.91942 A31 1.92874 0.00000 0.00000 -0.00000 -0.00000 1.92874 A32 1.92369 -0.00000 0.00000 -0.00000 -0.00000 1.92369 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89706 A35 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12173 -0.00000 0.00000 0.00000 0.00000 2.12173 A38 2.17768 0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 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0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000354 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.317283D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748932 -1.664396 2.622763 2 9 0 -3.555852 -0.969135 1.768332 3 9 0 -6.961810 -0.892978 -1.449292 4 8 0 -0.770953 0.251604 -1.224661 5 7 0 -2.109165 1.983781 0.749157 6 7 0 1.548945 -1.080073 0.259546 7 7 0 -1.832928 2.689720 -0.368479 8 7 0 -3.694824 3.487525 0.625673 9 7 0 8.590537 0.979978 -1.725811 10 6 0 -1.492860 -0.226079 -0.115077 11 6 0 -0.877928 -1.596625 0.293735 12 6 0 -1.355128 0.789129 1.047533 13 6 0 -2.971500 -0.419444 -0.464916 14 6 0 -0.803465 -2.546273 -0.903107 15 6 0 0.481908 -1.425985 0.908974 16 6 0 -3.932427 -0.776906 0.480841 17 6 0 -3.422346 -0.231617 -1.772450 18 6 0 2.645811 -0.977207 1.082634 19 6 0 -5.275401 -0.941794 0.182403 20 6 0 -4.759809 -0.387361 -2.124198 21 6 0 -3.227288 2.461600 1.316828 22 6 0 2.399119 -1.256209 2.404358 23 6 0 -5.667102 -0.739838 -1.134735 24 6 0 3.931036 -0.573823 0.499592 25 6 0 -2.812060 3.580252 -0.395594 26 6 0 5.129823 -0.655423 1.223772 27 6 0 3.964136 -0.089780 -0.816961 28 6 0 6.329462 -0.255629 0.656746 29 6 0 5.159000 0.311234 -1.394582 30 6 0 6.349586 0.232037 -0.658459 31 6 0 7.584887 0.644207 -1.247517 32 1 0 -1.542632 -2.019850 1.054475 33 1 0 -0.300450 1.052194 1.158493 34 1 0 -1.726031 0.385120 1.988284 35 1 0 -0.126058 -2.143087 -1.657145 36 1 0 -1.792343 -2.676693 -1.350666 37 1 0 -0.432892 -3.524750 -0.586526 38 1 0 -0.969632 1.204772 -1.298560 39 1 0 -2.689631 0.037805 -2.525143 40 1 0 -5.988798 -1.215300 0.951085 41 1 0 -5.101274 -0.239669 -3.142959 42 1 0 -3.649757 2.040192 2.217979 43 1 0 3.081131 -1.233119 3.242840 44 1 0 -2.880779 4.322622 -1.178454 45 1 0 5.131353 -1.046931 2.236312 46 1 0 3.035162 -0.032190 -1.374408 47 1 0 7.254492 -0.322791 1.220393 48 1 0 5.179400 0.687999 -2.412271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443490 0.000000 3 F 8.753985 4.686091 0.000000 4 O 4.558923 4.266600 6.299781 0.000000 5 N 4.998832 3.442577 6.054509 2.947406 0.000000 6 N 2.562469 5.324256 8.682631 3.059112 4.796738 7 N 5.879784 4.574020 6.348962 2.793787 1.350469 8 N 7.090672 4.602912 5.845296 4.737503 2.188791 9 N 9.348453 12.788387 15.667160 9.403147 11.027996 10 C 3.819706 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367644 2.394352 3.813484 12 C 3.595581 2.907616 6.363843 2.406878 1.443882 13 C 4.992522 2.372978 4.137125 2.422793 2.827204 14 C 3.952138 4.147239 6.399759 2.816483 4.995620 15 C 1.750776 4.153398 7.826522 2.989375 4.285523 16 C 5.224039 1.355136 3.593890 3.736507 3.319288 17 C 6.226581 3.619239 3.615195 2.750174 3.604294 18 C 2.538183 6.239461 9.936001 4.302076 5.611457 19 C 6.539886 2.339395 2.347080 4.867657 4.348017 20 C 7.383135 4.115794 2.357955 4.138649 4.572133 21 C 5.877043 3.475882 5.731602 4.168552 1.341924 22 C 1.713894 5.995717 10.129636 5.049023 5.793259 23 C 7.492603 3.596909 1.341143 4.996331 4.860666 24 C 3.977812 7.603911 11.070415 5.075734 6.564118 25 C 7.021216 5.092418 6.191969 3.991661 2.086440 26 C 4.708228 8.708382 12.385850 6.452649 7.719689 27 C 4.964741 8.000451 10.973662 4.764853 6.605858 28 C 6.082119 9.973172 13.472176 7.362939 8.731204 29 C 6.284176 9.359060 12.180605 5.932686 7.760106 30 C 6.762411 10.268877 13.382239 7.143041 8.752168 31 C 8.187734 11.653938 14.629081 8.365089 9.987782 32 H 2.799489 2.380473 6.075046 3.308996 4.055027 33 H 3.259625 3.880118 7.413362 2.557682 2.075297 34 H 3.275442 2.287057 6.392483 3.354552 2.058627 35 H 4.394583 4.987539 6.952229 2.517435 5.172431 36 H 4.823998 3.969114 5.469438 3.103875 5.121489 37 H 3.893219 4.672195 7.092063 3.844782 5.910825 38 H 5.153869 4.562919 6.350548 0.976454 2.469521 39 H 6.420447 4.494240 4.502813 2.327722 3.852895 40 H 6.956522 2.578317 2.610067 5.840513 5.032539 41 H 8.336565 5.200119 2.599407 4.761607 5.389343 42 H 5.765092 3.044183 5.746482 4.830976 2.129330 43 H 2.451459 6.803926 11.090196 6.082888 6.595914 44 H 7.966708 6.094421 6.628020 4.585486 3.127498 45 H 4.442547 8.700149 12.643257 6.964319 7.988864 46 H 4.885521 7.361803 10.034241 3.819616 5.919270 47 H 6.788877 10.843502 14.476034 8.409279 9.655071 48 H 7.107347 9.824875 12.281522 6.083383 8.049649 6 7 8 9 10 6 N 0.000000 7 N 5.103217 0.000000 8 N 6.963771 2.256432 0.000000 9 N 7.600623 10.649609 12.757247 0.000000 10 C 3.181545 2.946480 4.380435 10.282214 0.000000 11 C 2.481473 4.441093 5.821827 10.018446 1.556813 12 C 3.542384 2.417774 3.596315 10.326864 1.549607 13 C 4.625549 3.312483 4.120313 11.714475 1.531715 14 C 3.005884 5.362952 6.863224 10.067699 2.545497 15 C 1.296141 4.891766 6.455069 8.858929 2.527481 16 C 5.494208 4.140862 4.273500 12.836688 2.570995 17 C 5.437152 3.609930 4.433650 12.073917 2.543586 18 C 1.375197 5.967511 7.768287 6.859862 4.373477 19 C 6.826183 5.034083 4.723725 14.127941 3.861134 20 C 6.779563 4.595390 4.869366 13.426096 3.838689 21 C 6.039346 2.199213 1.322424 12.292837 3.504599 22 C 2.313879 6.416323 7.924826 7.771261 4.749339 23 C 7.357386 5.200953 4.985932 14.373149 4.327580 24 C 2.447093 6.680385 8.640843 5.392371 5.469679 25 C 6.416089 1.323813 1.353091 11.770731 4.038209 26 C 3.732659 7.887024 9.767094 4.832300 6.770287 27 C 2.823596 6.444587 8.575428 4.834664 5.503637 28 C 4.867321 8.737893 10.700396 3.509382 7.860363 29 C 4.207656 7.456348 9.620833 3.511749 6.795077 30 C 5.060683 8.548557 10.636604 2.592396 7.874585 31 C 6.455770 9.677399 11.782409 1.163117 9.189413 32 H 3.327603 4.928400 5.928489 10.927491 2.141949 33 H 2.962251 2.713231 4.211473 9.347410 2.162823 34 H 3.982561 3.298021 3.918899 10.980890 2.202740 35 H 2.758503 5.284893 7.046357 9.259442 2.814434 36 H 4.038092 5.455706 6.747068 11.014362 2.760774 37 H 3.258828 6.373953 7.828258 10.149523 3.496716 38 H 3.740514 1.953305 4.042314 9.572352 1.929180 39 H 5.193234 3.523889 4.778977 11.347634 2.703759 40 H 7.570607 5.853349 5.242592 14.984726 4.725327 41 H 7.517230 5.192413 5.483855 13.818883 4.710510 42 H 6.371657 3.226844 2.152265 12.903578 3.902735 43 H 3.357240 7.251088 8.663002 7.742018 5.762910 44 H 7.132981 2.102479 2.148239 11.960935 4.873169 45 H 4.091741 8.321580 10.052703 5.636730 7.076936 46 H 2.444730 5.667361 7.853752 5.657753 4.703880 47 H 5.835234 9.704686 11.608604 3.487455 8.849237 48 H 4.841992 7.573421 9.788681 3.491753 7.115595 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068517 0.000000 15 C 1.502261 2.881081 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851802 4.482293 17 C 3.550554 3.642474 1.395774 3.601657 4.884643 18 C 3.663710 4.373635 5.853220 4.278158 2.216762 19 C 4.447356 4.371852 2.449455 4.873490 5.823139 20 C 4.730510 4.799569 2.439733 4.669543 6.144466 21 C 4.799521 2.524809 3.397124 5.990144 5.388673 22 C 3.912754 4.485393 6.146255 4.781227 2.437354 23 C 5.070582 5.068842 2.795994 5.193441 6.515970 24 C 4.920836 5.486475 6.971306 5.317294 3.576347 25 C 5.569209 3.463471 4.003472 6.467328 6.133068 26 C 6.151739 6.646231 8.278815 6.580488 4.721862 27 C 5.191320 5.704681 6.952385 5.363934 4.109770 28 C 7.340062 7.765125 9.369784 7.652374 5.968856 29 C 6.552467 6.973247 8.216033 6.630074 5.495406 30 C 7.515825 7.910966 9.345829 7.677564 6.295675 31 C 8.889095 9.231041 10.638661 8.981215 7.706391 32 H 1.095297 2.815239 2.628976 2.157687 2.114854 33 H 2.845615 1.092639 3.454805 4.177581 2.610692 34 H 2.741913 1.088946 2.866479 4.219518 3.052868 35 H 2.160986 4.174181 3.533964 1.090877 2.732915 36 H 2.169506 4.237268 2.696320 1.093251 3.441287 37 H 2.165775 4.704276 4.012760 1.093144 2.734628 38 H 3.223607 2.413612 2.709338 3.775492 3.728412 39 H 3.728231 3.887081 2.129099 3.586933 4.898418 40 H 5.167061 5.049548 3.426738 5.665439 6.474272 41 H 5.611493 5.714216 3.426394 5.367358 6.999816 42 H 4.961067 2.863638 3.702399 6.235240 5.549642 43 H 4.950101 5.346892 7.144499 5.831238 3.498584 44 H 6.419987 4.446145 4.796306 7.181419 6.979362 45 H 6.339339 6.845345 8.564263 6.879392 4.850036 46 H 4.532375 5.080847 6.087456 4.612786 3.698054 47 H 8.283573 8.682845 10.364387 8.624603 6.868909 48 H 7.016637 7.394628 8.453152 6.966546 6.129113 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785608 7.972281 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418189 4.103060 6.809811 4.130954 4.722908 22 C 6.634615 7.237746 1.373191 7.995886 8.515454 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866107 7.703992 1.467808 9.219246 9.080188 25 C 4.583468 4.098600 7.262502 5.181797 4.745919 26 C 9.093463 9.071744 2.508741 10.461126 10.444404 27 C 8.031944 7.449375 2.476685 9.332400 8.826360 28 C 10.276626 10.049842 3.777743 11.634805 11.433413 29 C 9.346405 8.606797 3.756700 10.627026 9.970112 30 C 10.394025 9.846146 4.267508 11.714318 11.222776 31 C 11.732659 11.054492 5.696759 13.036375 12.418704 32 H 2.754103 3.837005 4.316358 3.981995 4.808244 33 H 4.122629 4.470439 3.578362 5.447832 5.721386 34 H 2.913909 4.171446 4.667884 4.197611 5.168466 35 H 4.574481 3.812156 4.068036 5.598462 4.977185 36 H 3.397583 2.968705 5.339139 4.182328 3.826911 37 H 4.575659 4.603039 4.330644 5.541914 5.561462 38 H 3.983901 2.881594 4.847943 5.033949 4.193090 39 H 3.353242 1.084438 6.520218 3.869964 2.151084 40 H 2.154526 3.869361 8.638892 1.083796 3.413687 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321685 4.597429 7.073038 3.959612 5.097031 43 H 7.551606 8.273533 2.218442 8.904088 9.539431 44 H 5.464834 4.624631 7.983978 5.941399 5.158403 45 H 9.236162 9.481596 2.741123 10.608022 10.829781 46 H 7.248713 6.472836 2.661147 8.503910 7.838999 47 H 11.220530 11.088745 4.656949 12.588042 12.471322 48 H 9.671681 8.674393 4.626699 10.894559 10.001363 21 22 23 24 25 21 C 0.000000 22 C 6.830906 0.000000 23 C 4.712968 8.823590 0.000000 24 C 7.818137 2.537825 9.737702 0.000000 25 C 2.087147 7.641169 5.230752 7.970385 0.000000 26 C 8.919966 3.035041 11.051845 1.402921 9.145315 27 C 7.923331 3.766528 9.658380 1.403105 7.717740 28 C 9.957435 4.416210 12.139251 2.424540 9.969394 29 C 9.072245 4.950330 10.880108 2.424689 8.673076 30 C 10.029418 5.215546 12.065329 2.799978 9.757837 31 C 11.259747 6.621175 13.324545 4.229257 10.837095 32 H 4.794820 4.235886 4.841728 5.688578 5.922439 33 H 3.252364 3.764117 6.105016 4.580781 3.887730 34 H 2.648848 4.459141 5.152749 5.927747 4.131730 35 H 6.298039 4.864039 5.739791 4.855318 6.446916 36 H 5.964616 5.803992 4.337257 6.372015 6.411033 37 H 6.875157 4.702334 5.954261 5.378799 7.495194 38 H 3.676531 5.578218 5.086705 5.514826 3.138915 39 H 4.574341 7.202071 3.376877 7.304542 4.135081 40 H 4.612949 8.512980 2.163376 9.950801 5.907836 41 H 5.540612 9.384134 2.145529 9.744868 5.232620 42 H 1.080805 6.891291 4.799890 8.200874 3.147107 43 H 7.560200 1.081076 9.794798 2.946594 8.434242 44 H 3.132076 8.475684 5.778755 8.555223 1.081067 45 H 9.111647 2.745386 11.316576 2.163513 9.562193 46 H 7.258100 4.022666 8.734277 2.146586 6.942464 47 H 10.845729 5.084062 13.141086 3.409975 10.916987 48 H 9.366122 5.891505 11.014419 3.410213 8.734731 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812633 6.127963 8.077161 7.506244 8.384046 33 H 5.692810 4.836654 6.776274 6.072298 6.942402 34 H 6.976385 6.361834 8.189904 7.671564 8.499663 35 H 6.175525 4.653134 7.112687 5.833049 6.969400 36 H 7.656999 6.333561 8.709476 7.566425 8.673572 37 H 6.515674 5.584440 7.613298 6.829127 7.753749 38 H 6.857539 5.123463 7.696283 6.194172 7.411268 39 H 8.699356 6.870719 9.568415 7.934352 9.231992 40 H 11.136048 10.171218 12.359091 11.493731 12.526816 41 H 11.131781 9.360256 12.045736 10.422741 11.726783 42 H 9.237738 8.468707 10.358236 9.676470 10.560784 43 H 2.933855 4.309165 4.265563 5.311143 5.296189 44 H 9.732490 8.151861 10.447817 8.987546 10.109546 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395079 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783044 0.000000 33 H 8.254325 3.315311 0.000000 34 H 9.860564 2.586410 1.779276 0.000000 35 H 8.209474 3.061822 4.262400 4.716026 0.000000 36 H 9.948439 2.505694 4.735632 4.530748 1.776280 37 H 9.061009 2.487796 4.900106 4.856844 1.774644 38 H 8.573018 4.032777 2.551116 3.470924 3.471075 39 H 10.371392 4.285232 4.506256 4.628193 3.475863 40 H 13.875753 4.519556 6.127140 4.669936 6.483470 41 H 12.857395 5.783722 6.574139 6.173515 5.530228 42 H 11.839579 4.719921 3.649178 2.548086 6.703198 43 H 6.631099 5.175623 4.582821 5.225076 5.926547 44 H 11.093497 6.855914 4.776517 5.183203 7.044362 45 H 4.584412 6.847290 5.922204 7.009708 6.633320 46 H 4.601479 5.550356 4.326405 5.843869 3.811710 47 H 2.671109 8.960855 7.679294 9.041050 8.128112 48 H 2.673002 8.033460 6.550706 8.193998 6.060787 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968039 4.812843 0.000000 39 H 3.090796 4.641433 2.413444 0.000000 40 H 5.004395 6.210145 6.009133 4.953679 0.000000 41 H 4.483350 6.254670 4.749598 2.504938 4.301250 42 H 6.199533 7.012991 4.499671 5.237232 4.204089 43 H 6.850909 5.680139 6.555632 8.257516 9.355003 44 H 7.085532 8.241588 3.658947 4.495527 6.698007 45 H 7.966184 6.713332 7.401858 9.220406 11.195442 46 H 5.504430 4.984589 4.192160 5.839721 9.393589 47 H 9.695174 8.521347 8.735834 10.632245 13.276062 48 H 7.813664 7.251097 6.270407 7.896653 11.817925 41 42 43 44 45 41 H 0.000000 42 H 6.003693 0.000000 43 H 10.426751 7.554453 0.000000 44 H 5.440990 4.163721 9.271379 0.000000 45 H 11.588567 9.307983 2.291544 10.231666 0.000000 46 H 8.329010 7.866901 4.771092 7.348547 4.296628 47 H 13.103843 11.201852 4.726090 11.404299 2.462557 48 H 10.348272 10.060897 6.330380 8.927445 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864663 0.0631279 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3651435164 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3107995874 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3414 491. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1332 231. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 4 cycles NFock= 4 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 0.000000330 -0.000000879 -0.000000389 2 9 0.000000193 -0.000000281 0.000000446 3 9 -0.000000355 0.000000895 0.000000831 4 8 -0.000000286 0.000000292 0.000000120 5 7 0.000000209 -0.000000222 0.000001033 6 7 -0.000000210 -0.000000371 -0.000000406 7 7 -0.000000126 0.000000135 0.000001100 8 7 0.000000367 -0.000000003 0.000001348 9 7 -0.000000325 -0.000000175 -0.000001020 10 6 -0.000000046 0.000000319 0.000000242 11 6 0.000000201 -0.000000393 -0.000000275 12 6 0.000000315 -0.000000203 0.000000387 13 6 -0.000000047 0.000000265 0.000000515 14 6 -0.000000417 0.000000412 -0.000000453 15 6 0.000000123 -0.000000083 -0.000000821 16 6 0.000000143 0.000000165 0.000000334 17 6 -0.000000376 0.000000775 0.000000327 18 6 0.000000258 -0.000000477 -0.000000583 19 6 -0.000000313 0.000000317 0.000000355 20 6 -0.000000379 0.000000945 0.000000643 21 6 0.000000601 -0.000000135 0.000001320 22 6 0.000000215 -0.000000873 -0.000000804 23 6 -0.000000015 0.000000700 0.000000992 24 6 0.000000017 -0.000000442 -0.000000826 25 6 0.000000367 0.000000624 0.000001512 26 6 0.000000186 -0.000000716 -0.000001039 27 6 -0.000000110 -0.000000049 -0.000000589 28 6 0.000000038 -0.000000682 -0.000001132 29 6 -0.000000273 0.000000042 -0.000000744 30 6 -0.000000161 -0.000000339 -0.000000808 31 6 0.000000104 -0.000000083 -0.000001182 32 1 0.000000026 -0.000000226 -0.000000300 33 1 0.000000235 -0.000000247 0.000000387 34 1 0.000000333 -0.000000489 0.000000414 35 1 -0.000000380 0.000000496 -0.000000618 36 1 -0.000000404 0.000000494 -0.000000472 37 1 -0.000000315 0.000000183 -0.000000983 38 1 -0.000000031 0.000000475 0.000000574 39 1 -0.000000377 0.000000904 0.000000466 40 1 0.000000155 0.000000138 0.000000689 41 1 -0.000000497 0.000001257 0.000000783 42 1 0.000000470 -0.000000441 0.000001217 43 1 0.000000496 -0.000001133 -0.000000860 44 1 0.000000067 0.000000550 0.000001749 45 1 0.000000318 -0.000001087 -0.000001096 46 1 -0.000000198 0.000000202 -0.000000524 47 1 0.000000210 -0.000000908 -0.000001217 48 1 -0.000000335 0.000000346 -0.000000640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001749 RMS 0.000000598 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 0.000000066 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 53 DE= 0.00D+00 DEPred=-2.32D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00153 0.00304 0.00369 0.00462 0.00544 Eigenvalues --- 0.00825 0.01010 0.01308 0.01400 0.01520 Eigenvalues --- 0.01813 0.01865 0.01901 0.02046 0.02060 Eigenvalues --- 0.02122 0.02131 0.02158 0.02163 0.02172 Eigenvalues --- 0.02177 0.02196 0.02201 0.02211 0.02223 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02416 Eigenvalues --- 0.02473 0.02497 0.02522 0.02815 0.04003 Eigenvalues --- 0.04758 0.04967 0.05070 0.05477 0.05645 Eigenvalues --- 0.05677 0.05700 0.05913 0.06589 0.06727 Eigenvalues --- 0.07454 0.07981 0.08332 0.09210 0.12471 Eigenvalues --- 0.14613 0.15157 0.15794 0.15917 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16014 Eigenvalues --- 0.16016 0.16086 0.16182 0.16636 0.17037 Eigenvalues --- 0.17301 0.19496 0.20312 0.21836 0.22256 Eigenvalues --- 0.22674 0.22822 0.23382 0.23886 0.24048 Eigenvalues --- 0.24535 0.24683 0.24834 0.24994 0.25009 Eigenvalues --- 0.25184 0.25659 0.25866 0.26471 0.27399 Eigenvalues --- 0.28240 0.29054 0.29594 0.31682 0.31962 Eigenvalues --- 0.32860 0.33522 0.34242 0.34417 0.34452 Eigenvalues --- 0.34478 0.34647 0.34758 0.35066 0.35327 Eigenvalues --- 0.35347 0.35371 0.35439 0.35479 0.35544 Eigenvalues --- 0.35668 0.35898 0.35963 0.36059 0.36204 Eigenvalues --- 0.37202 0.41126 0.41759 0.42314 0.42777 Eigenvalues --- 0.42900 0.44759 0.44950 0.45361 0.45961 Eigenvalues --- 0.46484 0.46644 0.47036 0.47468 0.47727 Eigenvalues --- 0.48629 0.49140 0.49684 0.50146 0.52370 Eigenvalues --- 0.52817 0.53889 0.55147 0.56274 0.60637 Eigenvalues --- 0.64490 0.66040 1.26134 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-6.70395910D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.41735 0.58265 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003100 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 -0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 -0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 -0.00000 0.00000 0.00000 2.59875 R12 2.50164 -0.00000 -0.00000 0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 -0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 -0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 -0.00000 0.00000 0.00000 2.89452 R19 2.89061 -0.00000 -0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 -0.00000 -0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 -0.00000 0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 -0.00000 0.00000 -0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 -0.00000 0.00000 0.00000 2.06595 R28 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 -0.00000 -0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 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 0.000203 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.025727D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664393 2.622770 2 9 0 -3.555853 -0.969129 1.768338 3 9 0 -6.961812 -0.892986 -1.449285 4 8 0 -0.770954 0.251591 -1.224665 5 7 0 -2.109161 1.983784 0.749141 6 7 0 1.548944 -1.080075 0.259550 7 7 0 -1.832917 2.689717 -0.368498 8 7 0 -3.694809 3.487538 0.625647 9 7 0 8.590530 0.980000 -1.725804 10 6 0 -1.492861 -0.226084 -0.115077 11 6 0 -0.877929 -1.596628 0.293743 12 6 0 -1.355128 0.789131 1.047527 13 6 0 -2.971501 -0.419450 -0.464913 14 6 0 -0.803468 -2.546283 -0.903093 15 6 0 0.481907 -1.425985 0.908980 16 6 0 -3.932428 -0.776906 0.480846 17 6 0 -3.422347 -0.231629 -1.772448 18 6 0 2.645810 -0.977208 1.082636 19 6 0 -5.275403 -0.941795 0.182409 20 6 0 -4.759811 -0.387374 -2.124195 21 6 0 -3.227282 2.461613 1.316808 22 6 0 2.399120 -1.256207 2.404361 23 6 0 -5.667104 -0.739846 -1.134730 24 6 0 3.931034 -0.573823 0.499593 25 6 0 -2.812043 3.580255 -0.395617 26 6 0 5.129829 -0.655476 1.223753 27 6 0 3.964124 -0.089724 -0.816939 28 6 0 6.329468 -0.255677 0.656728 29 6 0 5.158987 0.311297 -1.394558 30 6 0 6.349581 0.232048 -0.658455 31 6 0 7.584881 0.644224 -1.247511 32 1 0 -1.542633 -2.019849 1.054486 33 1 0 -0.300450 1.052195 1.158487 34 1 0 -1.726035 0.385129 1.988279 35 1 0 -0.126063 -2.143100 -1.657135 36 1 0 -1.792347 -2.676706 -1.350649 37 1 0 -0.432893 -3.524757 -0.586509 38 1 0 -0.969628 1.204760 -1.298567 39 1 0 -2.689633 0.037789 -2.525143 40 1 0 -5.988799 -1.215297 0.951093 41 1 0 -5.101277 -0.239687 -3.142957 42 1 0 -3.649755 2.040211 2.217960 43 1 0 3.081135 -1.233111 3.242842 44 1 0 -2.880756 4.322623 -1.178481 45 1 0 5.131366 -1.047033 2.236274 46 1 0 3.035143 -0.032094 -1.374372 47 1 0 7.254504 -0.322880 1.220359 48 1 0 5.179379 0.688107 -2.412231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443494 0.000000 3 F 8.753987 4.686091 0.000000 4 O 4.558926 4.266601 6.299780 0.000000 5 N 4.998839 3.442583 6.054511 2.947405 0.000000 6 N 2.562469 5.324256 8.682631 3.059110 4.796734 7 N 5.879788 4.574027 6.348970 2.793786 1.350469 8 N 7.090680 4.602926 5.845309 4.737503 2.188791 9 N 9.348452 12.788384 15.667159 9.403144 11.027979 10 C 3.819710 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367644 2.394352 3.813486 12 C 3.595588 2.907617 6.363842 2.406878 1.443882 13 C 4.992525 2.372978 4.137125 2.422793 2.827205 14 C 3.952137 4.147238 6.399759 2.816481 4.995620 15 C 1.750776 4.153399 7.826522 2.989375 4.285523 16 C 5.224042 1.355136 3.593891 3.736507 3.319291 17 C 6.226583 3.619240 3.615195 2.750174 3.604293 18 C 2.538183 6.239461 9.936001 4.302077 5.611457 19 C 6.539888 2.339395 2.347080 4.867657 4.348021 20 C 7.383138 4.115795 2.357955 4.138648 4.572132 21 C 5.877053 3.475893 5.731608 4.168552 1.341924 22 C 1.713894 5.995719 10.129638 5.049026 5.793263 23 C 7.492605 3.596909 1.341143 4.996330 4.860667 24 C 3.977811 7.603911 11.070415 5.075733 6.564113 25 C 7.021221 5.092431 6.191986 3.991662 2.086440 26 C 4.708228 8.708389 12.385852 6.452656 7.719711 27 C 4.964739 8.000442 10.973658 4.764840 6.605818 28 C 6.082118 9.973177 13.472178 7.362945 8.731219 29 C 6.284174 9.359051 12.180601 5.932675 7.760066 30 C 6.762409 10.268874 13.382238 7.143039 8.752155 31 C 8.187732 11.653935 14.629081 8.365086 9.987767 32 H 2.799489 2.380473 6.075047 3.308996 4.055030 33 H 3.259629 3.880118 7.413362 2.557685 2.075297 34 H 3.275453 2.287056 6.392479 3.354552 2.058627 35 H 4.394584 4.987538 6.952226 2.517431 5.172428 36 H 4.823996 3.969113 5.469438 3.103875 5.121490 37 H 3.893217 4.672196 7.092065 3.844780 5.910826 38 H 5.153870 4.562922 6.350553 0.976455 2.469518 39 H 6.420449 4.494241 4.502813 2.327721 3.852892 40 H 6.956524 2.578315 2.610068 5.840512 5.032543 41 H 8.336567 5.200119 2.599406 4.761606 5.389341 42 H 5.765104 3.044192 5.746481 4.830975 2.129330 43 H 2.451460 6.803929 11.090199 6.082889 6.595917 44 H 7.966713 6.094435 6.628041 4.585487 3.127499 45 H 4.442547 8.700162 12.643260 6.964331 7.988908 46 H 4.885519 7.361786 10.034234 3.819590 5.919201 47 H 6.788877 10.843511 14.476037 8.409289 9.655101 48 H 7.107344 9.824860 12.281516 6.083365 8.049588 6 7 8 9 10 6 N 0.000000 7 N 5.103210 0.000000 8 N 6.963767 2.256432 0.000000 9 N 7.600624 10.649585 12.757219 0.000000 10 C 3.181544 2.946482 4.380438 10.282211 0.000000 11 C 2.481472 4.441094 5.821831 10.018448 1.556813 12 C 3.542382 2.417774 3.596316 10.326854 1.549607 13 C 4.625548 3.312489 4.120321 11.714473 1.531716 14 C 3.005885 5.362951 6.863228 10.067707 2.545497 15 C 1.296140 4.891764 6.455071 8.858929 2.527482 16 C 5.494207 4.140870 4.273513 12.836685 2.570995 17 C 5.437151 3.609934 4.433655 12.073916 2.543586 18 C 1.375197 5.967506 7.768285 6.859861 4.373477 19 C 6.826183 5.034092 4.723740 14.127939 3.861135 20 C 6.779562 4.595396 4.869374 13.426095 3.838689 21 C 6.039344 2.199213 1.322424 12.292817 3.504601 22 C 2.313879 6.416323 7.924829 7.771258 4.749341 23 C 7.357385 5.200961 4.985944 14.373147 4.327580 24 C 2.447093 6.680375 8.640835 5.392371 5.469678 25 C 6.416083 1.323813 1.353091 11.770700 4.038213 26 C 3.732655 7.887041 9.767115 4.832300 6.770293 27 C 2.823601 6.444538 8.575378 4.834664 5.503625 28 C 4.867319 8.737904 10.700409 3.509382 7.860368 29 C 4.207660 7.456299 9.620782 3.511749 6.795066 30 C 5.060684 8.548537 10.636584 2.592396 7.874582 31 C 6.455771 9.677377 11.782384 1.163117 9.189409 32 H 3.327603 4.928403 5.928497 10.927493 2.141949 33 H 2.962249 2.713230 4.211471 9.347400 2.162824 34 H 3.982563 3.298021 3.918900 10.980883 2.202739 35 H 2.758506 5.284889 7.046355 9.259453 2.814432 36 H 4.038093 5.455709 6.747074 11.014371 2.760775 37 H 3.258829 6.373953 7.828263 10.149532 3.496716 38 H 3.740508 1.953303 4.042312 9.572339 1.929180 39 H 5.193233 3.523890 4.778977 11.347633 2.703758 40 H 7.570606 5.853358 5.242609 14.984723 4.725327 41 H 7.517229 5.192418 5.483861 13.818883 4.710510 42 H 6.371657 3.226844 2.152265 12.903562 3.902736 43 H 3.357239 7.251086 8.663004 7.742011 5.762912 44 H 7.132974 2.102480 2.148238 11.960899 4.873173 45 H 4.091733 8.321621 10.052752 5.636731 7.076948 46 H 2.444740 5.667279 7.853671 5.657752 4.703858 47 H 5.835231 9.704712 11.608636 3.487455 8.849246 48 H 4.841998 7.573347 9.788603 3.491753 7.115578 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851801 4.482293 17 C 3.550555 3.642473 1.395775 3.601657 4.884644 18 C 3.663710 4.373636 5.853220 4.278158 2.216762 19 C 4.447356 4.371852 2.449456 4.873489 5.823140 20 C 4.730511 4.799567 2.439733 4.669543 6.144467 21 C 4.799525 2.524810 3.397128 5.990147 5.388675 22 C 3.912754 4.485398 6.146257 4.781226 2.437355 23 C 5.070583 5.068841 2.795994 5.193441 6.515970 24 C 4.920836 5.486473 6.971305 5.317296 3.576347 25 C 5.569213 3.463472 4.003482 6.467331 6.133067 26 C 6.151735 6.646249 8.278820 6.580474 4.721859 27 C 5.191325 5.704653 6.952376 5.363957 4.109772 28 C 7.340059 7.765138 9.369788 7.652365 5.968854 29 C 6.552472 6.973220 8.216025 6.630095 5.495408 30 C 7.515826 7.910958 9.345827 7.677570 6.295675 31 C 8.889096 9.231032 10.638659 8.981222 7.706391 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741915 1.088946 2.866476 4.219519 3.052872 35 H 2.160986 4.174180 3.533961 1.090877 2.732916 36 H 2.169506 4.237268 2.696320 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709342 3.775491 3.728409 39 H 3.728232 3.887080 2.129099 3.586933 4.898418 40 H 5.167060 5.049548 3.426738 5.665438 6.474272 41 H 5.611494 5.714215 3.426394 5.367358 6.999817 42 H 4.961071 2.863639 3.702400 6.235242 5.549646 43 H 4.950102 5.346896 7.144501 5.831238 3.498585 44 H 6.419992 4.446146 4.796318 7.181422 6.979361 45 H 6.339330 6.845380 8.564271 6.879363 4.850029 46 H 4.532384 5.080796 6.087441 4.612828 3.698059 47 H 8.283569 8.682869 10.364393 8.624586 6.868906 48 H 7.016644 7.394587 8.453140 6.966579 6.129117 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418197 4.103061 6.809812 4.130962 4.722910 22 C 6.634617 7.237747 1.373191 7.995888 8.515456 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866106 7.703992 1.467808 9.219245 9.080188 25 C 4.583482 4.098609 7.262497 5.181813 4.745931 26 C 9.093468 9.071747 2.508740 10.461130 10.444406 27 C 8.031936 7.449369 2.476685 9.332394 8.826356 28 C 10.276629 10.049845 3.777743 11.634808 11.433415 29 C 9.346397 8.606792 3.756700 10.627019 9.970108 30 C 10.394022 9.846145 4.267507 11.714316 11.222775 31 C 11.732656 11.054490 5.696758 13.036373 12.418703 32 H 2.754104 3.837006 4.316358 3.981996 4.808246 33 H 4.122629 4.470439 3.578363 5.447832 5.721386 34 H 2.913906 4.171443 4.667888 4.197607 5.168462 35 H 4.574479 3.812152 4.068038 5.598460 4.977182 36 H 3.397581 2.968706 5.339139 4.182327 3.826912 37 H 4.575661 4.603041 4.330642 5.541916 5.561463 38 H 3.983904 2.881599 4.847938 5.033953 4.193095 39 H 3.353242 1.084438 6.520218 3.869964 2.151084 40 H 2.154526 3.869361 8.638892 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321689 4.597426 7.073042 3.959615 5.097028 43 H 7.551609 8.273535 2.218441 8.904091 9.539433 44 H 5.464849 4.624643 7.983971 5.941417 5.158419 45 H 9.236171 9.481601 2.741121 10.608029 10.829784 46 H 7.248698 6.472825 2.661148 8.503899 7.838991 47 H 11.220537 11.088750 4.656949 12.588048 12.471326 48 H 9.671669 8.674384 4.626699 10.894549 10.001356 21 22 23 24 25 21 C 0.000000 22 C 6.830912 0.000000 23 C 4.712972 8.823592 0.000000 24 C 7.818132 2.537824 9.737701 0.000000 25 C 2.087147 7.641169 5.230768 7.970373 0.000000 26 C 8.919989 3.035043 11.051847 1.402920 9.145333 27 C 7.923289 3.766523 9.658375 1.403105 7.717687 28 C 9.957451 4.416211 12.139253 2.424540 9.969404 29 C 9.072203 4.950325 10.880103 2.424688 8.673020 30 C 10.029403 5.215543 12.065328 2.799977 9.757814 31 C 11.259729 6.621173 13.324544 4.229256 10.837067 32 H 4.794826 4.235885 4.841729 5.688578 5.922446 33 H 3.252363 3.764121 6.105016 4.580779 3.887727 34 H 2.648849 4.459150 5.152744 5.927749 4.131731 35 H 6.298037 4.864040 5.739788 4.855321 6.446914 36 H 5.964620 5.803992 4.337256 6.372017 6.411039 37 H 6.875162 4.702332 5.954263 5.378800 7.495198 38 H 3.676529 5.578217 5.086710 5.514818 3.138915 39 H 4.574339 7.202073 3.376877 7.304542 4.135085 40 H 4.612959 8.512981 2.163377 9.950800 5.907852 41 H 5.540612 9.384136 2.145529 9.744868 5.232630 42 H 1.080805 6.891300 4.799889 8.200873 3.147107 43 H 7.560205 1.081076 9.794801 2.946591 8.434240 44 H 3.132076 8.475683 5.778774 8.555209 1.081067 45 H 9.111696 2.745392 11.316580 2.163512 9.562237 46 H 7.258029 4.022661 8.734269 2.146586 6.942378 47 H 10.845761 5.084064 13.141090 3.409975 10.917014 48 H 9.366056 5.891499 11.014411 3.410213 8.734648 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812629 6.127967 8.077158 7.506248 8.384047 33 H 5.692832 4.836619 6.776290 6.072267 6.942394 34 H 6.976406 6.361811 8.189920 7.671542 8.499659 35 H 6.175512 4.653162 7.112680 5.833075 6.969409 36 H 7.656986 6.333583 8.709467 7.566447 8.673579 37 H 6.515650 5.584470 7.613281 6.829156 7.753755 38 H 6.857547 5.123432 7.696288 6.194143 7.411257 39 H 8.699358 6.870713 9.568417 7.934347 9.231991 40 H 11.136051 10.171210 12.359094 11.493724 12.526814 41 H 11.131782 9.360253 12.045737 10.422739 11.726783 42 H 9.237764 8.468671 10.358254 9.676434 10.560774 43 H 2.933859 4.309156 4.265563 5.311134 5.296182 44 H 9.732506 8.151803 10.447825 8.987485 10.109518 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254315 3.315311 0.000000 34 H 9.860559 2.586411 1.779276 0.000000 35 H 8.209484 3.061822 4.262400 4.716025 0.000000 36 H 9.948448 2.505693 4.735633 4.530748 1.776280 37 H 9.061017 2.487798 4.900106 4.856847 1.774644 38 H 8.573006 4.032778 2.551115 3.470922 3.471072 39 H 10.371391 4.285234 4.506256 4.628190 3.475860 40 H 13.875751 4.519556 6.127139 4.669932 6.483467 41 H 12.857395 5.783723 6.574140 6.173510 5.530226 42 H 11.839566 4.719928 3.649178 2.548087 6.703197 43 H 6.631092 5.175623 4.582824 5.225085 5.926548 44 H 11.093464 6.855921 4.776515 5.183204 7.044360 45 H 4.584413 6.847281 5.922247 7.009746 6.633292 46 H 4.601479 5.550365 4.326343 5.843827 3.811762 47 H 2.671109 8.960850 7.679322 9.041076 8.128096 48 H 2.673002 8.033467 6.550658 8.193963 6.060826 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968042 4.812842 0.000000 39 H 3.090799 4.641434 2.413448 0.000000 40 H 5.004393 6.210146 6.009136 4.953679 0.000000 41 H 4.483352 6.254672 4.749603 2.504938 4.301250 42 H 6.199535 7.012996 4.499669 5.237227 4.204093 43 H 6.850908 5.680137 6.555630 8.257517 9.355005 44 H 7.085540 8.241592 3.658948 4.495534 6.698027 45 H 7.966157 6.713285 7.401878 9.220410 11.195448 46 H 5.504470 4.984646 4.192105 5.839711 9.393577 47 H 9.695158 8.521318 8.735846 10.632249 13.276068 48 H 7.813698 7.251143 6.270364 7.896646 11.817914 41 42 43 44 45 41 H 0.000000 42 H 6.003688 0.000000 43 H 10.426753 7.554462 0.000000 44 H 5.441006 4.163721 9.271376 0.000000 45 H 11.588568 9.308034 2.291561 10.231708 0.000000 46 H 8.329005 7.866839 4.771081 7.348456 4.296628 47 H 13.103845 11.201887 4.726094 11.404325 2.462558 48 H 10.348268 10.060838 6.330368 8.927353 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3648838964 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3105399961 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3363 1625. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 3169 2918. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000332 -0.000000841 -0.000000572 2 9 0.000000227 -0.000000268 0.000000321 3 9 -0.000000307 0.000000898 0.000000880 4 8 -0.000000177 0.000000376 0.000000221 5 7 0.000000171 -0.000000054 0.000001034 6 7 -0.000000094 -0.000000220 -0.000000569 7 7 0.000000213 0.000000258 0.000001008 8 7 0.000000379 -0.000000035 0.000001734 9 7 -0.000000229 -0.000000143 -0.000001078 10 6 -0.000000054 0.000000120 0.000000177 11 6 -0.000000050 -0.000000057 -0.000000316 12 6 0.000000249 -0.000000272 0.000000454 13 6 -0.000000100 0.000000342 0.000000354 14 6 -0.000000316 0.000000321 -0.000000594 15 6 0.000000119 -0.000000275 -0.000000498 16 6 0.000000066 0.000000137 0.000000410 17 6 -0.000000288 0.000000741 0.000000519 18 6 0.000000079 -0.000000535 -0.000000724 19 6 -0.000000040 0.000000305 0.000000609 20 6 -0.000000329 0.000000947 0.000000674 21 6 0.000000347 -0.000000123 0.000001237 22 6 0.000000292 -0.000000875 -0.000000655 23 6 -0.000000220 0.000000718 0.000000714 24 6 0.000000120 -0.000000426 -0.000000755 25 6 0.000000212 0.000000303 0.000001454 26 6 0.000000168 -0.000000725 -0.000000984 27 6 -0.000000148 -0.000000068 -0.000000671 28 6 0.000000076 -0.000000641 -0.000001076 29 6 -0.000000144 0.000000018 -0.000000747 30 6 -0.000000071 -0.000000269 -0.000000956 31 6 -0.000000137 -0.000000185 -0.000001029 32 1 0.000000038 -0.000000209 -0.000000311 33 1 0.000000287 -0.000000310 0.000000368 34 1 0.000000361 -0.000000461 0.000000407 35 1 -0.000000417 0.000000467 -0.000000572 36 1 -0.000000388 0.000000508 -0.000000456 37 1 -0.000000334 0.000000192 -0.000000932 38 1 -0.000000106 0.000000447 0.000000523 39 1 -0.000000404 0.000000902 0.000000473 40 1 0.000000078 0.000000136 0.000000643 41 1 -0.000000517 0.000001257 0.000000770 42 1 0.000000548 -0.000000371 0.000001142 43 1 0.000000450 -0.000001160 -0.000000842 44 1 0.000000126 0.000000551 0.000001711 45 1 0.000000298 -0.000001011 -0.000001130 46 1 -0.000000224 0.000000160 -0.000000495 47 1 0.000000191 -0.000000873 -0.000001244 48 1 -0.000000333 0.000000306 -0.000000628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001734 RMS 0.000000588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000021 Search for a local minimum. Step number 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 54 DE= -4.50D-11 DEPred=-3.03D-11 R= 1.49D+00 Trust test= 1.49D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00124 0.00320 0.00370 0.00477 0.00544 Eigenvalues --- 0.00823 0.01009 0.01332 0.01400 0.01520 Eigenvalues --- 0.01813 0.01864 0.01902 0.02046 0.02060 Eigenvalues --- 0.02122 0.02131 0.02158 0.02163 0.02172 Eigenvalues --- 0.02177 0.02196 0.02201 0.02211 0.02223 Eigenvalues --- 0.02241 0.02244 0.02255 0.02264 0.02421 Eigenvalues --- 0.02480 0.02493 0.02526 0.02814 0.04003 Eigenvalues --- 0.04765 0.04970 0.05079 0.05495 0.05648 Eigenvalues --- 0.05682 0.05700 0.05922 0.06596 0.06713 Eigenvalues --- 0.07457 0.07981 0.08341 0.09211 0.12487 Eigenvalues --- 0.14619 0.15165 0.15826 0.15926 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16013 Eigenvalues --- 0.16016 0.16087 0.16192 0.16634 0.17043 Eigenvalues --- 0.17316 0.19487 0.20322 0.21838 0.22261 Eigenvalues --- 0.22663 0.22837 0.23394 0.23894 0.24071 Eigenvalues --- 0.24547 0.24709 0.24837 0.24996 0.25014 Eigenvalues --- 0.25188 0.25665 0.25868 0.26473 0.27404 Eigenvalues --- 0.28238 0.29067 0.29590 0.31717 0.31985 Eigenvalues --- 0.32861 0.33557 0.34237 0.34419 0.34452 Eigenvalues --- 0.34477 0.34646 0.34763 0.35069 0.35329 Eigenvalues --- 0.35350 0.35373 0.35441 0.35480 0.35543 Eigenvalues --- 0.35666 0.35898 0.35964 0.36055 0.36213 Eigenvalues --- 0.37189 0.41142 0.41756 0.42322 0.42790 Eigenvalues --- 0.42910 0.44738 0.45028 0.45373 0.45971 Eigenvalues --- 0.46488 0.46668 0.47022 0.47469 0.47722 Eigenvalues --- 0.48650 0.49116 0.49697 0.50154 0.52391 Eigenvalues --- 0.52817 0.53913 0.55204 0.56278 0.60686 Eigenvalues --- 0.64485 0.66183 1.26186 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-7.89773411D-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: 0.75183 0.24817 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 -0.00000 0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 -0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 0.00000 -0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 -0.00000 0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 -0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 0.00000 -0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 -0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 -0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 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3.13963 0.00000 -0.00000 -0.00000 -0.00000 3.13963 D116 0.00008 0.00000 -0.00000 -0.00000 -0.00000 0.00007 D117 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D119 3.13304 0.00000 0.00000 -0.00000 0.00000 3.13304 D120 -0.00560 0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00336 0.00000 -0.00000 0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 -0.00000 0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.188353D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664391 2.622769 2 9 0 -3.555854 -0.969132 1.768336 3 9 0 -6.961811 -0.892985 -1.449289 4 8 0 -0.770954 0.251596 -1.224663 5 7 0 -2.109164 1.983783 0.749146 6 7 0 1.548944 -1.080074 0.259549 7 7 0 -1.832921 2.689718 -0.368491 8 7 0 -3.694814 3.487535 0.625656 9 7 0 8.590533 0.979991 -1.725807 10 6 0 -1.492861 -0.226083 -0.115077 11 6 0 -0.877928 -1.596627 0.293742 12 6 0 -1.355130 0.789131 1.047529 13 6 0 -2.971501 -0.419448 -0.464914 14 6 0 -0.803466 -2.546279 -0.903097 15 6 0 0.481907 -1.425984 0.908978 16 6 0 -3.932428 -0.776907 0.480844 17 6 0 -3.422347 -0.231626 -1.772449 18 6 0 2.645810 -0.977207 1.082636 19 6 0 -5.275402 -0.941796 0.182406 20 6 0 -4.759810 -0.387371 -2.124196 21 6 0 -3.227285 2.461610 1.316814 22 6 0 2.399120 -1.256205 2.404361 23 6 0 -5.667103 -0.739845 -1.134733 24 6 0 3.931035 -0.573823 0.499593 25 6 0 -2.812048 3.580255 -0.395609 26 6 0 5.129828 -0.655462 1.223758 27 6 0 3.964128 -0.089740 -0.816946 28 6 0 6.329467 -0.255665 0.656732 29 6 0 5.158991 0.311278 -1.394565 30 6 0 6.349583 0.232043 -0.658457 31 6 0 7.584883 0.644217 -1.247514 32 1 0 -1.542632 -2.019849 1.054484 33 1 0 -0.300452 1.052196 1.158490 34 1 0 -1.726036 0.385126 1.988281 35 1 0 -0.126062 -2.143095 -1.657138 36 1 0 -1.792345 -2.676702 -1.350653 37 1 0 -0.432891 -3.524754 -0.586514 38 1 0 -0.969629 1.204765 -1.298563 39 1 0 -2.689632 0.037794 -2.525143 40 1 0 -5.988799 -1.215299 0.951089 41 1 0 -5.101275 -0.239682 -3.142958 42 1 0 -3.649758 2.040205 2.217965 43 1 0 3.081134 -1.233109 3.242842 44 1 0 -2.880763 4.322624 -1.178471 45 1 0 5.131363 -1.047005 2.236284 46 1 0 3.035149 -0.032120 -1.374382 47 1 0 7.254501 -0.322857 1.220368 48 1 0 5.179386 0.688076 -2.412243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443493 0.000000 3 F 8.753987 4.686091 0.000000 4 O 4.558925 4.266601 6.299780 0.000000 5 N 4.998836 3.442582 6.054510 2.947406 0.000000 6 N 2.562469 5.324257 8.682631 3.059111 4.796737 7 N 5.879786 4.574026 6.348968 2.793787 1.350469 8 N 7.090676 4.602924 5.845307 4.737503 2.188791 9 N 9.348452 12.788387 15.667160 9.403146 11.027988 10 C 3.819708 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367644 2.394352 3.813486 12 C 3.595585 2.907617 6.363842 2.406878 1.443882 13 C 4.992524 2.372978 4.137125 2.422793 2.827205 14 C 3.952138 4.147238 6.399759 2.816481 4.995620 15 C 1.750776 4.153399 7.826522 2.989375 4.285523 16 C 5.224041 1.355136 3.593891 3.736507 3.319290 17 C 6.226582 3.619240 3.615195 2.750174 3.604293 18 C 2.538183 6.239462 9.936001 4.302077 5.611458 19 C 6.539888 2.339395 2.347080 4.867657 4.348020 20 C 7.383137 4.115795 2.357955 4.138648 4.572132 21 C 5.877050 3.475891 5.731607 4.168552 1.341924 22 C 1.713894 5.995719 10.129638 5.049024 5.793262 23 C 7.492605 3.596909 1.341143 4.996330 4.860666 24 C 3.977812 7.603912 11.070415 5.075734 6.564117 25 C 7.021218 5.092429 6.191983 3.991662 2.086440 26 C 4.708228 8.708388 12.385852 6.452654 7.719707 27 C 4.964739 8.000446 10.973659 4.764845 6.605832 28 C 6.082118 9.973177 13.472177 7.362944 8.731217 29 C 6.284175 9.359055 12.180603 5.932679 7.760080 30 C 6.762410 10.268877 13.382239 7.143040 8.752162 31 C 8.187733 11.653938 14.629081 8.365088 9.987775 32 H 2.799489 2.380474 6.075047 3.308996 4.055029 33 H 3.259626 3.880118 7.413362 2.557685 2.075297 34 H 3.275449 2.287056 6.392479 3.354552 2.058627 35 H 4.394585 4.987538 6.952225 2.517432 5.172428 36 H 4.823997 3.969112 5.469438 3.103876 5.121490 37 H 3.893219 4.672196 7.092065 3.844781 5.910826 38 H 5.153868 4.562922 6.350553 0.976455 2.469519 39 H 6.420448 4.494241 4.502813 2.327721 3.852893 40 H 6.956524 2.578316 2.610068 5.840512 5.032542 41 H 8.336566 5.200119 2.599406 4.761606 5.389341 42 H 5.765100 3.044190 5.746482 4.830975 2.129329 43 H 2.451460 6.803929 11.090199 6.082888 6.595916 44 H 7.966710 6.094432 6.628037 4.585488 3.127499 45 H 4.442547 8.700159 12.643260 6.964328 7.988898 46 H 4.885519 7.361792 10.034236 3.819598 5.919222 47 H 6.788877 10.843510 14.476037 8.409287 9.655095 48 H 7.107345 9.824866 12.281518 6.083371 8.049608 6 7 8 9 10 6 N 0.000000 7 N 5.103213 0.000000 8 N 6.963770 2.256432 0.000000 9 N 7.600624 10.649595 12.757230 0.000000 10 C 3.181545 2.946482 4.380438 10.282213 0.000000 11 C 2.481472 4.441094 5.821831 10.018448 1.556813 12 C 3.542384 2.417774 3.596316 10.326860 1.549607 13 C 4.625549 3.312488 4.120321 11.714474 1.531716 14 C 3.005884 5.362952 6.863227 10.067704 2.545497 15 C 1.296140 4.891765 6.455071 8.858929 2.527481 16 C 5.494208 4.140868 4.273511 12.836687 2.570995 17 C 5.437151 3.609934 4.433655 12.073917 2.543586 18 C 1.375198 5.967508 7.768286 6.859862 4.373477 19 C 6.826184 5.034090 4.723738 14.127941 3.861135 20 C 6.779562 4.595395 4.869373 13.426096 3.838689 21 C 6.039346 2.199213 1.322424 12.292826 3.504601 22 C 2.313879 6.416322 7.924828 7.771259 4.749340 23 C 7.357385 5.200959 4.985943 14.373148 4.327580 24 C 2.447093 6.680379 8.640839 5.392371 5.469679 25 C 6.416086 1.323813 1.353091 11.770712 4.038212 26 C 3.732656 7.887038 9.767111 4.832300 6.770292 27 C 2.823600 6.444554 8.575394 4.834664 5.503629 28 C 4.867320 8.737903 10.700407 3.509382 7.860367 29 C 4.207659 7.456315 9.620798 3.511749 6.795070 30 C 5.060684 8.548545 10.636592 2.592396 7.874584 31 C 6.455771 9.677386 11.782394 1.163117 9.189411 32 H 3.327603 4.928402 5.928496 10.927492 2.141949 33 H 2.962252 2.713230 4.211471 9.347406 2.162824 34 H 3.982565 3.298021 3.918900 10.980888 2.202739 35 H 2.758505 5.284890 7.046356 9.259450 2.814432 36 H 4.038092 5.455709 6.747074 11.014368 2.760775 37 H 3.258827 6.373953 7.828262 10.149527 3.496716 38 H 3.740510 1.953304 4.042313 9.572343 1.929180 39 H 5.193233 3.523890 4.778978 11.347634 2.703758 40 H 7.570607 5.853356 5.242606 14.984725 4.725327 41 H 7.517229 5.192417 5.483861 13.818883 4.710510 42 H 6.371659 3.226844 2.152265 12.903570 3.902736 43 H 3.357239 7.251085 8.663002 7.742013 5.762911 44 H 7.132977 2.102480 2.148238 11.960912 4.873173 45 H 4.091735 8.321611 10.052740 5.636731 7.076945 46 H 2.444738 5.667303 7.853695 5.657752 4.703865 47 H 5.835232 9.704707 11.608629 3.487455 8.849244 48 H 4.841997 7.573370 9.788627 3.491753 7.115584 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851801 4.482293 17 C 3.550555 3.642473 1.395775 3.601656 4.884644 18 C 3.663710 4.373637 5.853221 4.278158 2.216762 19 C 4.447357 4.371851 2.449455 4.873489 5.823140 20 C 4.730511 4.799567 2.439733 4.669542 6.144466 21 C 4.799525 2.524810 3.397128 5.990147 5.388675 22 C 3.912754 4.485396 6.146256 4.781226 2.437355 23 C 5.070583 5.068841 2.795994 5.193441 6.515971 24 C 4.920836 5.486475 6.971306 5.317295 3.576347 25 C 5.569213 3.463472 4.003481 6.467331 6.133068 26 C 6.151736 6.646246 8.278819 6.580478 4.721860 27 C 5.191324 5.704663 6.952379 5.363950 4.109771 28 C 7.340060 7.765136 9.369787 7.652367 5.968855 29 C 6.552471 6.973230 8.216028 6.630089 5.495408 30 C 7.515826 7.910963 9.345828 7.677568 6.295675 31 C 8.889096 9.231038 10.638660 8.981220 7.706391 32 H 1.095297 2.815239 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610693 34 H 2.741915 1.088946 2.866476 4.219519 3.052872 35 H 2.160986 4.174180 3.533961 1.090877 2.732916 36 H 2.169506 4.237268 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709341 3.775491 3.728409 39 H 3.728232 3.887080 2.129099 3.586933 4.898418 40 H 5.167061 5.049548 3.426738 5.665438 6.474272 41 H 5.611494 5.714215 3.426394 5.367358 6.999816 42 H 4.961071 2.863638 3.702400 6.235242 5.549646 43 H 4.950102 5.346895 7.144500 5.831238 3.498585 44 H 6.419992 4.446146 4.796316 7.181422 6.979362 45 H 6.339332 6.845372 8.564269 6.879370 4.850031 46 H 4.532382 5.080812 6.087446 4.612816 3.698058 47 H 8.283570 8.682864 10.364392 8.624590 6.868907 48 H 7.016642 7.394601 8.453144 6.966570 6.129116 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418196 4.103061 6.809813 4.130961 4.722910 22 C 6.634617 7.237747 1.373191 7.995888 8.515455 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866107 7.703992 1.467808 9.219246 9.080188 25 C 4.583480 4.098608 7.262499 5.181811 4.745929 26 C 9.093467 9.071747 2.508741 10.461129 10.444406 27 C 8.031939 7.449371 2.476685 9.332396 8.826357 28 C 10.276629 10.049844 3.777743 11.634808 11.433415 29 C 9.346400 8.606794 3.756700 10.627022 9.970110 30 C 10.394024 9.846145 4.267508 11.714318 11.222775 31 C 11.732658 11.054491 5.696758 13.036374 12.418704 32 H 2.754104 3.837006 4.316358 3.981996 4.808246 33 H 4.122629 4.470439 3.578364 5.447832 5.721386 34 H 2.913907 4.171443 4.667889 4.197608 5.168462 35 H 4.574478 3.812152 4.068038 5.598459 4.977181 36 H 3.397581 2.968706 5.339139 4.182327 3.826912 37 H 4.575661 4.603040 4.330642 5.541915 5.561463 38 H 3.983904 2.881599 4.847939 5.033953 4.193094 39 H 3.353242 1.084438 6.520218 3.869964 2.151084 40 H 2.154526 3.869361 8.638893 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321688 4.597427 7.073042 3.959615 5.097029 43 H 7.551609 8.273534 2.218441 8.904090 9.539432 44 H 5.464847 4.624642 7.983973 5.941415 5.158417 45 H 9.236169 9.481600 2.741121 10.608028 10.829783 46 H 7.248703 6.472828 2.661148 8.503903 7.838993 47 H 11.220536 11.088749 4.656949 12.588047 12.471325 48 H 9.671673 8.674387 4.626699 10.894553 10.001358 21 22 23 24 25 21 C 0.000000 22 C 6.830910 0.000000 23 C 4.712972 8.823591 0.000000 24 C 7.818136 2.537824 9.737702 0.000000 25 C 2.087147 7.641168 5.230765 7.970377 0.000000 26 C 8.919985 3.035043 11.051847 1.402920 9.145329 27 C 7.923303 3.766525 9.658376 1.403105 7.717703 28 C 9.957449 4.416210 12.139253 2.424540 9.969403 29 C 9.072217 4.950327 10.880105 2.424689 8.673038 30 C 10.029410 5.215544 12.065329 2.799978 9.757822 31 C 11.259737 6.621173 13.324545 4.229257 10.837077 32 H 4.794825 4.235886 4.841729 5.688578 5.922445 33 H 3.252363 3.764119 6.105016 4.580782 3.887727 34 H 2.648849 4.459148 5.152745 5.927750 4.131731 35 H 6.298038 4.864041 5.739787 4.855320 6.446915 36 H 5.964620 5.803992 4.337256 6.372016 6.411039 37 H 6.875162 4.702333 5.954262 5.378798 7.495198 38 H 3.676530 5.578215 5.086709 5.514820 3.138915 39 H 4.574340 7.202071 3.376877 7.304541 4.135085 40 H 4.612957 8.512981 2.163377 9.950801 5.907850 41 H 5.540613 9.384135 2.145529 9.744868 5.232629 42 H 1.080805 6.891298 4.799889 8.200876 3.147107 43 H 7.560203 1.081076 9.794800 2.946592 8.434239 44 H 3.132076 8.475682 5.778771 8.555213 1.081067 45 H 9.111685 2.745390 11.316579 2.163512 9.562226 46 H 7.258051 4.022662 8.734271 2.146586 6.942403 47 H 10.845755 5.084064 13.141090 3.409975 10.917009 48 H 9.366077 5.891501 11.014414 3.410213 8.734674 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812630 6.127966 8.077158 7.506247 8.384047 33 H 5.692829 4.836632 6.776288 6.072279 6.942400 34 H 6.976402 6.361820 8.189918 7.671551 8.499663 35 H 6.175516 4.653154 7.112682 5.833068 6.969406 36 H 7.656990 6.333577 8.709469 7.566441 8.673577 37 H 6.515655 5.584460 7.613284 6.829146 7.753751 38 H 6.857545 5.123441 7.696287 6.194152 7.411261 39 H 8.699357 6.870715 9.568416 7.934348 9.231991 40 H 11.136051 10.171213 12.359094 11.493727 12.526816 41 H 11.131781 9.360254 12.045736 10.422739 11.726783 42 H 9.237759 8.468684 10.358252 9.676447 10.560780 43 H 2.933858 4.309158 4.265563 5.311136 5.296184 44 H 9.732503 8.151821 10.447824 8.987504 10.109528 45 H 1.085595 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254321 3.315311 0.000000 34 H 9.860564 2.586411 1.779276 0.000000 35 H 8.209481 3.061822 4.262400 4.716025 0.000000 36 H 9.948445 2.505693 4.735634 4.530747 1.776280 37 H 9.061012 2.487798 4.900107 4.856846 1.774644 38 H 8.573010 4.032778 2.551115 3.470922 3.471072 39 H 10.371391 4.285234 4.506256 4.628191 3.475859 40 H 13.875752 4.519557 6.127139 4.669933 6.483466 41 H 12.857395 5.783723 6.574140 6.173511 5.530225 42 H 11.839573 4.719927 3.649178 2.548087 6.703197 43 H 6.631094 5.175623 4.582822 5.225083 5.926549 44 H 11.093475 6.855921 4.776515 5.183204 7.044361 45 H 4.584413 6.847283 5.922237 7.009738 6.633300 46 H 4.601479 5.550363 4.326363 5.843841 3.811747 47 H 2.671109 8.960851 7.679317 9.041072 8.128100 48 H 2.673002 8.033465 6.550675 8.193975 6.060815 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968042 4.812842 0.000000 39 H 3.090799 4.641434 2.413447 0.000000 40 H 5.004392 6.210146 6.009136 4.953679 0.000000 41 H 4.483352 6.254671 4.749602 2.504938 4.301250 42 H 6.199535 7.012995 4.499669 5.237229 4.204092 43 H 6.850909 5.680138 6.555628 8.257516 9.355005 44 H 7.085540 8.241592 3.658949 4.495534 6.698023 45 H 7.966164 6.713296 7.401872 9.220408 11.195447 46 H 5.504460 4.984629 4.192121 5.839713 9.393581 47 H 9.695162 8.521324 8.735843 10.632248 13.276067 48 H 7.813689 7.251129 6.270377 7.896648 11.817918 41 42 43 44 45 41 H 0.000000 42 H 6.003689 0.000000 43 H 10.426752 7.554459 0.000000 44 H 5.441004 4.163721 9.271375 0.000000 45 H 11.588568 9.308023 2.291557 10.231697 0.000000 46 H 8.329006 7.866859 4.771084 7.348482 4.296628 47 H 13.103845 11.201881 4.726093 11.404319 2.462558 48 H 10.348269 10.060858 6.330371 8.927381 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864659 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3648222262 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3104783256 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1331. Iteration 1 A*A^-1 deviation from orthogonality is 3.91D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1331. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2989 209. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 2 cycles NFock= 2 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 0.000000313 -0.000000826 -0.000000525 2 9 0.000000212 -0.000000265 0.000000314 3 9 -0.000000366 0.000000892 0.000000867 4 8 -0.000000159 0.000000357 0.000000221 5 7 0.000000024 -0.000000095 0.000001257 6 7 -0.000000165 -0.000000241 -0.000000524 7 7 0.000000303 0.000000257 0.000000851 8 7 0.000000443 -0.000000207 0.000001819 9 7 -0.000000326 -0.000000166 -0.000001031 10 6 -0.000000109 0.000000099 0.000000178 11 6 -0.000000060 -0.000000073 -0.000000317 12 6 0.000000297 -0.000000345 0.000000431 13 6 -0.000000162 0.000000352 0.000000316 14 6 -0.000000328 0.000000337 -0.000000593 15 6 0.000000239 -0.000000245 -0.000000588 16 6 0.000000162 0.000000162 0.000000384 17 6 -0.000000253 0.000000729 0.000000587 18 6 0.000000001 -0.000000525 -0.000000799 19 6 -0.000000050 0.000000296 0.000000659 20 6 -0.000000274 0.000000961 0.000000645 21 6 0.000000317 0.000000002 0.000001155 22 6 0.000000299 -0.000000905 -0.000000608 23 6 -0.000000203 0.000000720 0.000000709 24 6 0.000000189 -0.000000435 -0.000000698 25 6 0.000000134 0.000000421 0.000001475 26 6 0.000000154 -0.000000754 -0.000000985 27 6 -0.000000224 -0.000000056 -0.000000669 28 6 0.000000026 -0.000000733 -0.000000936 29 6 -0.000000257 0.000000057 -0.000000815 30 6 -0.000000161 -0.000000303 -0.000000888 31 6 0.000000227 -0.000000068 -0.000001209 32 1 0.000000042 -0.000000209 -0.000000312 33 1 0.000000300 -0.000000292 0.000000368 34 1 0.000000360 -0.000000451 0.000000399 35 1 -0.000000420 0.000000461 -0.000000567 36 1 -0.000000376 0.000000505 -0.000000451 37 1 -0.000000333 0.000000193 -0.000000935 38 1 -0.000000107 0.000000456 0.000000528 39 1 -0.000000420 0.000000896 0.000000476 40 1 0.000000069 0.000000135 0.000000652 41 1 -0.000000532 0.000001253 0.000000763 42 1 0.000000589 -0.000000347 0.000001080 43 1 0.000000466 -0.000001158 -0.000000835 44 1 0.000000135 0.000000546 0.000001705 45 1 0.000000304 -0.000001034 -0.000001154 46 1 -0.000000231 0.000000185 -0.000000490 47 1 0.000000239 -0.000000894 -0.000001249 48 1 -0.000000327 0.000000354 -0.000000662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001819 RMS 0.000000595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000050 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 55 DE= 1.27D-11 DEPred=-3.19D-12 R=-3.99D+00 Trust test=-3.99D+00 RLast= 2.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00163 0.00300 0.00369 0.00459 0.00544 Eigenvalues --- 0.00832 0.01007 0.01307 0.01399 0.01520 Eigenvalues --- 0.01813 0.01864 0.01901 0.02046 0.02060 Eigenvalues --- 0.02122 0.02131 0.02158 0.02163 0.02172 Eigenvalues --- 0.02177 0.02196 0.02201 0.02211 0.02223 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02419 Eigenvalues --- 0.02473 0.02496 0.02522 0.02815 0.04002 Eigenvalues --- 0.04755 0.04969 0.05074 0.05474 0.05645 Eigenvalues --- 0.05675 0.05700 0.05912 0.06586 0.06729 Eigenvalues --- 0.07457 0.07982 0.08329 0.09211 0.12477 Eigenvalues --- 0.14609 0.15161 0.15805 0.15918 0.15997 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16013 Eigenvalues --- 0.16015 0.16086 0.16182 0.16635 0.17047 Eigenvalues --- 0.17309 0.19496 0.20317 0.21835 0.22252 Eigenvalues --- 0.22667 0.22816 0.23387 0.23893 0.24044 Eigenvalues --- 0.24550 0.24681 0.24837 0.24997 0.25018 Eigenvalues --- 0.25182 0.25664 0.25866 0.26472 0.27398 Eigenvalues --- 0.28233 0.29058 0.29590 0.31673 0.31947 Eigenvalues --- 0.32863 0.33525 0.34250 0.34419 0.34452 Eigenvalues --- 0.34477 0.34646 0.34756 0.35059 0.35324 Eigenvalues --- 0.35347 0.35375 0.35441 0.35480 0.35543 Eigenvalues --- 0.35670 0.35898 0.35958 0.36038 0.36201 Eigenvalues --- 0.37182 0.41179 0.41785 0.42331 0.42779 Eigenvalues --- 0.42887 0.44696 0.44990 0.45369 0.45949 Eigenvalues --- 0.46486 0.46679 0.47025 0.47472 0.47714 Eigenvalues --- 0.48630 0.49146 0.49690 0.50141 0.52452 Eigenvalues --- 0.52812 0.53902 0.55136 0.56293 0.60714 Eigenvalues --- 0.64511 0.66050 1.26229 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-2.67452592D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.63454138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003682 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 -0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 -0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 -0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59496 0.00000 0.00000 -0.00000 -0.00000 2.59496 R33 2.77375 0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 -0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 -0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 -0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A4 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 -0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 -0.00000 0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 -0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 -0.00000 0.00000 -0.00000 -0.00000 1.90030 A11 1.93689 0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 -0.00000 0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 -0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 -0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88471 A21 1.91835 -0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 -0.00000 0.00000 -0.00000 -0.00000 1.90272 A23 1.88349 -0.00000 0.00000 0.00000 0.00000 1.88349 A24 1.89623 0.00000 0.00000 0.00000 0.00000 1.89623 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90749 -0.00000 0.00000 0.00000 0.00000 1.90749 A27 2.14424 -0.00000 0.00000 -0.00000 -0.00000 2.14424 A28 2.10457 0.00000 0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 0.00000 0.00000 0.00000 0.00000 2.03435 A30 1.91942 0.00000 0.00000 -0.00000 -0.00000 1.91942 A31 1.92874 -0.00000 0.00000 0.00000 0.00000 1.92874 A32 1.92369 -0.00000 0.00000 0.00000 0.00000 1.92369 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89485 0.00000 0.00000 -0.00000 -0.00000 1.89485 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A38 2.17768 0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04553 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2.11025 A59 2.25088 0.00000 0.00000 -0.00000 -0.00000 2.25087 A60 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08615 0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 -0.00000 0.00000 0.00000 0.00000 2.12777 A63 2.12607 -0.00000 0.00000 -0.00000 -0.00000 2.12607 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.07631 0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 -0.00000 0.00000 -0.00000 -0.00000 2.00532 A67 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A68 2.15574 0.00000 0.00000 -0.00000 -0.00000 2.15574 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 -0.00000 0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 -0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 0.00000 0.00000 0.00000 0.00000 2.10427 A75 2.09013 0.00000 0.00000 -0.00000 -0.00000 2.09013 A76 2.10304 0.00000 0.00000 0.00000 0.00000 2.10304 A77 2.08999 -0.00000 0.00000 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-0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.468217D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664390 2.622774 2 9 0 -3.555851 -0.969115 1.768344 3 9 0 -6.961814 -0.892989 -1.449275 4 8 0 -0.770955 0.251581 -1.224671 5 7 0 -2.109156 1.983786 0.749128 6 7 0 1.548942 -1.080077 0.259552 7 7 0 -1.832911 2.689714 -0.368514 8 7 0 -3.694805 3.487537 0.625624 9 7 0 8.590526 0.980019 -1.725794 10 6 0 -1.492860 -0.226088 -0.115079 11 6 0 -0.877930 -1.596631 0.293749 12 6 0 -1.355124 0.789134 1.047519 13 6 0 -2.971501 -0.419453 -0.464911 14 6 0 -0.803471 -2.546291 -0.903084 15 6 0 0.481906 -1.425986 0.908984 16 6 0 -3.932427 -0.776901 0.480851 17 6 0 -3.422349 -0.231640 -1.772447 18 6 0 2.645809 -0.977210 1.082638 19 6 0 -5.275403 -0.941789 0.182417 20 6 0 -4.759813 -0.387385 -2.124191 21 6 0 -3.227278 2.461617 1.316790 22 6 0 2.399121 -1.256205 2.404364 23 6 0 -5.667106 -0.739848 -1.134722 24 6 0 3.931033 -0.573823 0.499595 25 6 0 -2.812037 3.580251 -0.395640 26 6 0 5.129835 -0.655525 1.223737 27 6 0 3.964114 -0.089672 -0.816919 28 6 0 6.329473 -0.255721 0.656714 29 6 0 5.158977 0.311353 -1.394536 30 6 0 6.349578 0.232057 -0.658449 31 6 0 7.584878 0.644239 -1.247503 32 1 0 -1.542634 -2.019847 1.054494 33 1 0 -0.300445 1.052198 1.158475 34 1 0 -1.726029 0.385138 1.988275 35 1 0 -0.126066 -2.143112 -1.657128 36 1 0 -1.792350 -2.676715 -1.350638 37 1 0 -0.432896 -3.524764 -0.586495 38 1 0 -0.969625 1.204750 -1.298576 39 1 0 -2.689635 0.037771 -2.525145 40 1 0 -5.988798 -1.215284 0.951105 41 1 0 -5.101280 -0.239704 -3.142953 42 1 0 -3.649753 2.040219 2.217943 43 1 0 3.081136 -1.233102 3.242843 44 1 0 -2.880750 4.322615 -1.178507 45 1 0 5.131377 -1.047127 2.236241 46 1 0 3.035128 -0.032007 -1.374339 47 1 0 7.254515 -0.322963 1.220332 48 1 0 5.179363 0.688204 -2.412194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443494 0.000000 3 F 8.753987 4.686091 0.000000 4 O 4.558929 4.266601 6.299780 0.000000 5 N 4.998842 3.442580 6.054511 2.947405 0.000000 6 N 2.562470 5.324254 8.682630 3.059110 4.796731 7 N 5.879792 4.574026 6.348972 2.793787 1.350470 8 N 7.090683 4.602920 5.845302 4.737500 2.188791 9 N 9.348450 12.788378 15.667161 9.403142 11.027964 10 C 3.819711 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120813 6.367644 2.394353 3.813486 12 C 3.595591 2.907616 6.363843 2.406878 1.443882 13 C 4.992525 2.372978 4.137125 2.422793 2.827205 14 C 3.952136 4.147241 6.399760 2.816480 4.995620 15 C 1.750776 4.153398 7.826522 2.989376 4.285523 16 C 5.224042 1.355136 3.593891 3.736507 3.319290 17 C 6.226584 3.619240 3.615195 2.750173 3.604294 18 C 2.538183 6.239459 9.936000 4.302078 5.611454 19 C 6.539888 2.339395 2.347080 4.867656 4.348019 20 C 7.383137 4.115794 2.357955 4.138648 4.572133 21 C 5.877056 3.475886 5.731602 4.168550 1.341924 22 C 1.713894 5.995718 10.129638 5.049028 5.793264 23 C 7.492604 3.596909 1.341144 4.996330 4.860667 24 C 3.977811 7.603908 11.070414 5.075733 6.564108 25 C 7.021225 5.092428 6.191984 3.991661 2.086440 26 C 4.708228 8.708392 12.385854 6.452663 7.719729 27 C 4.964737 8.000431 10.973655 4.764829 6.605781 28 C 6.082118 9.973179 13.472179 7.362951 8.731231 29 C 6.284172 9.359040 12.180600 5.932665 7.760030 30 C 6.762407 10.268869 13.382238 7.143037 8.752143 31 C 8.187731 11.653930 14.629082 8.365085 9.987753 32 H 2.799488 2.380476 6.075046 3.308997 4.055031 33 H 3.259635 3.880118 7.413363 2.557685 2.075297 34 H 3.275454 2.287055 6.392480 3.354552 2.058628 35 H 4.394583 4.987540 6.952227 2.517430 5.172427 36 H 4.823995 3.969117 5.469440 3.103874 5.121490 37 H 3.893215 4.672201 7.092066 3.844779 5.910826 38 H 5.153872 4.562922 6.350555 0.976455 2.469518 39 H 6.420450 4.494241 4.502813 2.327720 3.852894 40 H 6.956523 2.578315 2.610069 5.840512 5.032541 41 H 8.336567 5.200119 2.599406 4.761605 5.389343 42 H 5.765107 3.044182 5.746473 4.830972 2.129329 43 H 2.451461 6.803928 11.090198 6.082891 6.595917 44 H 7.966717 6.094432 6.628040 4.585487 3.127499 45 H 4.442547 8.700169 12.643261 6.964343 7.988946 46 H 4.885516 7.361769 10.034229 3.819567 5.919138 47 H 6.788877 10.843517 14.476040 8.409299 9.655126 48 H 7.107342 9.824845 12.281513 6.083349 8.049534 6 7 8 9 10 6 N 0.000000 7 N 5.103207 0.000000 8 N 6.963764 2.256432 0.000000 9 N 7.600625 10.649568 12.757202 0.000000 10 C 3.181542 2.946483 4.380435 10.282207 0.000000 11 C 2.481472 4.441096 5.821829 10.018450 1.556813 12 C 3.542378 2.417774 3.596315 10.326842 1.549607 13 C 4.625547 3.312491 4.120317 11.714471 1.531715 14 C 3.005886 5.362952 6.863224 10.067715 2.545497 15 C 1.296140 4.891765 6.455070 8.858930 2.527481 16 C 5.494206 4.140870 4.273507 12.836682 2.570995 17 C 5.437151 3.609938 4.433651 12.073917 2.543586 18 C 1.375197 5.967504 7.768283 6.859861 4.373476 19 C 6.826182 5.034093 4.723733 14.127937 3.861135 20 C 6.779561 4.595399 4.869368 13.426097 3.838689 21 C 6.039340 2.199213 1.322424 12.292801 3.504599 22 C 2.313880 6.416324 7.924831 7.771255 4.749342 23 C 7.357384 5.200963 4.985938 14.373148 4.327580 24 C 2.447094 6.680369 8.640830 5.392371 5.469676 25 C 6.416080 1.323813 1.353091 11.770683 4.038212 26 C 3.732652 7.887060 9.767138 4.832300 6.770298 27 C 2.823606 6.444498 8.575337 4.834665 5.503613 28 C 4.867317 8.737917 10.700426 3.509382 7.860372 29 C 4.207664 7.456259 9.620740 3.511749 6.795056 30 C 5.060685 8.548524 10.636571 2.592397 7.874579 31 C 6.455772 9.677362 11.782368 1.163116 9.189406 32 H 3.327603 4.928404 5.928495 10.927494 2.141950 33 H 2.962245 2.713228 4.211471 9.347385 2.162824 34 H 3.982559 3.298021 3.918900 10.980870 2.202739 35 H 2.758507 5.284888 7.046351 9.259463 2.814431 36 H 4.038094 5.455710 6.747071 11.014380 2.760775 37 H 3.258830 6.373954 7.828260 10.149543 3.496716 38 H 3.740505 1.953303 4.042310 9.572330 1.929180 39 H 5.193232 3.523894 4.778975 11.347636 2.703758 40 H 7.570605 5.853358 5.242601 14.984721 4.725327 41 H 7.517229 5.192421 5.483856 13.818887 4.710510 42 H 6.371654 3.226844 2.152264 12.903547 3.902733 43 H 3.357240 7.251085 8.663005 7.742005 5.762912 44 H 7.132971 2.102480 2.148239 11.960880 4.873173 45 H 4.091726 8.321660 10.052799 5.636733 7.076958 46 H 2.444749 5.667208 7.853601 5.657753 4.703837 47 H 5.835227 9.704739 11.608670 3.487455 8.849253 48 H 4.842004 7.573285 9.788538 3.491753 7.115563 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529642 3.903106 3.068516 0.000000 15 C 1.502261 2.881081 3.850548 2.488145 0.000000 16 C 3.168110 3.068562 1.394853 3.851803 4.482293 17 C 3.550554 3.642473 1.395775 3.601656 4.884643 18 C 3.663709 4.373634 5.853219 4.278158 2.216761 19 C 4.447357 4.371851 2.449456 4.873491 5.823140 20 C 4.730510 4.799568 2.439733 4.669542 6.144466 21 C 4.799524 2.524810 3.397123 5.990144 5.388674 22 C 3.912754 4.485398 6.146257 4.781226 2.437355 23 C 5.070583 5.068841 2.795994 5.193442 6.515970 24 C 4.920836 5.486467 6.971304 5.317298 3.576346 25 C 5.569213 3.463472 4.003481 6.467330 6.133067 26 C 6.151731 6.646261 8.278823 6.580462 4.721856 27 C 5.191329 5.704623 6.952369 5.363978 4.109775 28 C 7.340057 7.765145 9.369791 7.652357 5.968852 29 C 6.552476 6.973192 8.216018 6.630116 5.495410 30 C 7.515827 7.910948 9.345825 7.677576 6.295675 31 C 8.889098 9.231021 10.638657 8.981230 7.706391 32 H 1.095297 2.815241 2.628976 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741915 1.088946 2.866477 4.219519 3.052870 35 H 2.160986 4.174178 3.533961 1.090877 2.732916 36 H 2.169506 4.237268 2.696320 1.093251 3.441287 37 H 2.165775 4.704277 4.012762 1.093144 2.734628 38 H 3.223606 2.413609 2.709343 3.775490 3.728409 39 H 3.728231 3.887080 2.129099 3.586931 4.898418 40 H 5.167061 5.049547 3.426738 5.665441 6.474271 41 H 5.611494 5.714215 3.426394 5.367357 6.999816 42 H 4.961068 2.863639 3.702394 6.235239 5.549644 43 H 4.950102 5.346895 7.144500 5.831238 3.498585 44 H 6.419992 4.446146 4.796317 7.181422 6.979361 45 H 6.339321 6.845408 8.564277 6.879336 4.850023 46 H 4.532393 5.080746 6.087427 4.612867 3.698064 47 H 8.283565 8.682886 10.364399 8.624570 6.868903 48 H 7.016651 7.394547 8.453130 6.966611 6.129121 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608741 6.747587 0.000000 19 C 1.385581 2.785609 7.972280 0.000000 20 C 2.760894 1.391686 8.091655 2.427681 0.000000 21 C 3.418191 4.103057 6.809810 4.130955 4.722905 22 C 6.634616 7.237748 1.373191 7.995887 8.515456 23 C 2.370772 2.388284 8.606833 1.388909 1.387969 24 C 7.866104 7.703991 1.467808 9.219244 9.080188 25 C 4.583479 4.098609 7.262495 5.181811 4.745931 26 C 9.093471 9.071750 2.508740 10.461132 10.444409 27 C 8.031927 7.449364 2.476685 9.332387 8.826353 28 C 10.276631 10.049848 3.777742 11.634810 11.433418 29 C 9.346389 8.606789 3.756700 10.627014 9.970107 30 C 10.394019 9.846145 4.267507 11.714314 11.222776 31 C 11.732653 11.054491 5.696758 13.036371 12.418705 32 H 2.754104 3.837005 4.316357 3.981996 4.808244 33 H 4.122629 4.470439 3.578360 5.447832 5.721386 34 H 2.913907 4.171444 4.667884 4.197608 5.168463 35 H 4.574480 3.812152 4.068039 5.598461 4.977181 36 H 3.397584 2.968705 5.339139 4.182330 3.826912 37 H 4.575663 4.603040 4.330642 5.541918 5.561463 38 H 3.983905 2.881602 4.847936 5.033954 4.193097 39 H 3.353242 1.084438 6.520218 3.869965 2.151084 40 H 2.154526 3.869361 8.638890 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321680 4.597420 7.073040 3.959605 5.097021 43 H 7.551608 8.273535 2.218440 8.904090 9.539433 44 H 5.464847 4.624644 7.983970 5.941416 5.158420 45 H 9.236176 9.481605 2.741119 10.608032 10.829786 46 H 7.248684 6.472817 2.661148 8.503888 7.838985 47 H 11.220542 11.088755 4.656948 12.588052 12.471330 48 H 9.671658 8.674378 4.626699 10.894541 10.001353 21 22 23 24 25 21 C 0.000000 22 C 6.830914 0.000000 23 C 4.712966 8.823591 0.000000 24 C 7.818127 2.537823 9.737701 0.000000 25 C 2.087147 7.641171 5.230766 7.970368 0.000000 26 C 8.920010 3.035045 11.051849 1.402920 9.145355 27 C 7.923252 3.766519 9.658371 1.403105 7.717645 28 C 9.957465 4.416211 12.139255 2.424540 9.969420 29 C 9.072165 4.950321 10.880100 2.424688 8.672978 30 C 10.029391 5.215540 12.065328 2.799977 9.757800 31 C 11.259715 6.621170 13.324544 4.229256 10.837051 32 H 4.794824 4.235885 4.841728 5.688578 5.922446 33 H 3.252364 3.764123 6.105016 4.580772 3.887727 34 H 2.648850 4.459147 5.152746 5.927741 4.131732 35 H 6.298034 4.864040 5.739788 4.855324 6.446912 36 H 5.964617 5.803991 4.337258 6.372019 6.411038 37 H 6.875160 4.702331 5.954264 5.378803 7.495197 38 H 3.676527 5.578217 5.086712 5.514815 3.138914 39 H 4.574337 7.202073 3.376877 7.304542 4.135086 40 H 4.612951 8.512979 2.163377 9.950798 5.907850 41 H 5.540608 9.384136 2.145529 9.744869 5.232631 42 H 1.080804 6.891301 4.799880 8.200868 3.147107 43 H 7.560206 1.081076 9.794800 2.946589 8.434240 44 H 3.132076 8.475685 5.778774 8.555204 1.081067 45 H 9.111739 2.745397 11.316582 2.163512 9.562282 46 H 7.257966 4.022656 8.734262 2.146587 6.942305 47 H 10.845791 5.084066 13.141094 3.409975 10.917047 48 H 9.365999 5.891494 11.014407 3.410213 8.734581 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791790 0.000000 29 C 2.791246 1.386419 2.428840 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718017 3.719403 2.451940 2.453045 1.429281 32 H 6.812625 6.127971 8.077155 7.506252 8.384048 33 H 5.692849 4.836582 6.776299 6.072232 6.942382 34 H 6.976415 6.361783 8.189924 7.671515 8.499647 35 H 6.175500 4.653186 7.112672 5.833098 6.969416 36 H 7.656975 6.333603 8.709460 7.566467 8.673585 37 H 6.515631 5.584501 7.613268 6.829185 7.753763 38 H 6.857558 5.123407 7.696295 6.194120 7.411250 39 H 8.699361 6.870710 9.568421 7.934345 9.231992 40 H 11.136053 10.171203 12.359095 11.493717 12.526811 41 H 11.131784 9.360252 12.045740 10.422740 11.726785 42 H 9.237783 8.468636 10.358268 9.676399 10.560762 43 H 2.933863 4.309148 4.265563 5.311125 5.296177 44 H 9.732530 8.151760 10.447842 8.987441 10.109505 45 H 1.085596 3.406025 2.134634 3.876696 3.391099 46 H 3.395080 1.084923 3.876588 2.151520 3.401148 47 H 2.150552 3.877055 1.085306 3.410450 2.157956 48 H 3.876604 2.151005 3.410564 1.085385 2.157104 31 32 33 34 35 31 C 0.000000 32 H 9.783047 0.000000 33 H 8.254301 3.315313 0.000000 34 H 9.860546 2.586413 1.779276 0.000000 35 H 8.209493 3.061822 4.262398 4.716025 0.000000 36 H 9.948456 2.505692 4.735633 4.530749 1.776280 37 H 9.061027 2.487798 4.900107 4.856847 1.774644 38 H 8.572998 4.032778 2.551112 3.470921 3.471070 39 H 10.371392 4.285232 4.506256 4.628191 3.475857 40 H 13.875748 4.519556 6.127139 4.669933 6.483469 41 H 12.857398 5.783721 6.574140 6.173512 5.530225 42 H 11.839552 4.719925 3.649180 2.548088 6.703193 43 H 6.631086 5.175624 4.582824 5.225081 5.926549 44 H 11.093447 6.855922 4.776514 5.183205 7.044358 45 H 4.584414 6.847272 5.922283 7.009770 6.633266 46 H 4.601480 5.550373 4.326280 5.843782 3.811808 47 H 2.671109 8.960845 7.679344 9.041090 8.128081 48 H 2.673002 8.033474 6.550609 8.193925 6.060863 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968042 4.812841 0.000000 39 H 3.090796 4.641431 2.413451 0.000000 40 H 5.004396 6.210150 6.009137 4.953679 0.000000 41 H 4.483351 6.254671 4.749606 2.504938 4.301250 42 H 6.199531 7.012993 4.499667 5.237223 4.204082 43 H 6.850909 5.680138 6.555629 8.257518 9.355003 44 H 7.085539 8.241591 3.658948 4.495536 6.698024 45 H 7.966132 6.713245 7.401898 9.220413 11.195452 46 H 5.504506 4.984700 4.192058 5.839703 9.393566 47 H 9.695143 8.521294 8.735861 10.632255 13.276071 48 H 7.813730 7.251188 6.270328 7.896642 11.817905 41 42 43 44 45 41 H 0.000000 42 H 6.003682 0.000000 43 H 10.426752 7.554463 0.000000 44 H 5.441007 4.163721 9.271376 0.000000 45 H 11.588569 9.308076 2.291577 10.231755 0.000000 46 H 8.329002 7.866781 4.771070 7.348381 4.296628 47 H 13.103849 11.201915 4.726098 11.404360 2.462560 48 H 10.348268 10.060785 6.330357 8.927281 4.962018 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488693 4.303947 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864660 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3652469619 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3109030215 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1859. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1859. Iteration 1 A^-1*A deviation from orthogonality is 4.06D-15 for 2617 2157. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000319 -0.000000817 -0.000000690 2 9 0.000000263 -0.000000284 0.000000307 3 9 -0.000000148 0.000000918 0.000000920 4 8 -0.000000101 0.000000453 0.000000200 5 7 0.000000627 -0.000000158 0.000000500 6 7 0.000000216 -0.000000085 -0.000000530 7 7 -0.000000087 0.000000226 0.000001408 8 7 0.000000252 0.000000525 0.000001350 9 7 -0.000000026 -0.000000067 -0.000001180 10 6 0.000000087 0.000000171 0.000000255 11 6 -0.000000086 0.000000083 -0.000000307 12 6 0.000000199 -0.000000059 0.000000505 13 6 0.000000024 0.000000319 0.000000472 14 6 -0.000000281 0.000000237 -0.000000598 15 6 -0.000000231 -0.000000435 -0.000000293 16 6 -0.000000217 0.000000063 0.000000521 17 6 -0.000000365 0.000000760 0.000000356 18 6 0.000000316 -0.000000497 -0.000000560 19 6 0.000000012 0.000000335 0.000000497 20 6 -0.000000532 0.000000891 0.000000733 21 6 0.000000542 -0.000000343 0.000001290 22 6 0.000000351 -0.000000838 -0.000000954 23 6 -0.000000243 0.000000712 0.000000731 24 6 -0.000000147 -0.000000450 -0.000000912 25 6 0.000000254 0.000000087 0.000001550 26 6 0.000000098 -0.000000693 -0.000001052 27 6 -0.000000006 -0.000000102 -0.000000575 28 6 0.000000192 -0.000000593 -0.000001152 29 6 -0.000000199 -0.000000031 -0.000000644 30 6 -0.000000044 -0.000000241 -0.000001029 31 6 -0.000000501 -0.000000324 -0.000000832 32 1 0.000000026 -0.000000207 -0.000000308 33 1 0.000000240 -0.000000388 0.000000375 34 1 0.000000350 -0.000000483 0.000000413 35 1 -0.000000397 0.000000487 -0.000000600 36 1 -0.000000434 0.000000501 -0.000000488 37 1 -0.000000338 0.000000174 -0.000000921 38 1 -0.000000153 0.000000404 0.000000494 39 1 -0.000000345 0.000000930 0.000000434 40 1 0.000000101 0.000000148 0.000000601 41 1 -0.000000488 0.000001260 0.000000784 42 1 0.000000393 -0.000000480 0.000001396 43 1 0.000000407 -0.000001189 -0.000000854 44 1 0.000000124 0.000000502 0.000001771 45 1 0.000000313 -0.000000991 -0.000001064 46 1 -0.000000167 0.000000151 -0.000000472 47 1 0.000000146 -0.000000859 -0.000001260 48 1 -0.000000319 0.000000274 -0.000000588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001771 RMS 0.000000598 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 0.000000070 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 56 DE= -2.50D-11 DEPred=-1.47D-11 R= 1.70D+00 Trust test= 1.70D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00125 0.00328 0.00369 0.00481 0.00544 Eigenvalues --- 0.00824 0.01008 0.01322 0.01406 0.01520 Eigenvalues --- 0.01812 0.01863 0.01902 0.02046 0.02060 Eigenvalues --- 0.02122 0.02131 0.02159 0.02164 0.02172 Eigenvalues --- 0.02177 0.02196 0.02201 0.02212 0.02223 Eigenvalues --- 0.02242 0.02244 0.02255 0.02265 0.02428 Eigenvalues --- 0.02483 0.02493 0.02531 0.02813 0.04005 Eigenvalues --- 0.04766 0.04971 0.05082 0.05491 0.05647 Eigenvalues --- 0.05681 0.05700 0.05928 0.06600 0.06725 Eigenvalues --- 0.07459 0.07981 0.08342 0.09207 0.12483 Eigenvalues --- 0.14621 0.15173 0.15815 0.15925 0.15996 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16013 Eigenvalues --- 0.16018 0.16085 0.16187 0.16643 0.17055 Eigenvalues --- 0.17312 0.19496 0.20320 0.21839 0.22258 Eigenvalues --- 0.22681 0.22842 0.23389 0.23896 0.24069 Eigenvalues --- 0.24546 0.24708 0.24835 0.24995 0.25013 Eigenvalues --- 0.25184 0.25670 0.25869 0.26469 0.27369 Eigenvalues --- 0.28236 0.29054 0.29591 0.31715 0.31964 Eigenvalues --- 0.32860 0.33502 0.34233 0.34425 0.34453 Eigenvalues --- 0.34480 0.34645 0.34764 0.35073 0.35328 Eigenvalues --- 0.35348 0.35372 0.35441 0.35482 0.35544 Eigenvalues --- 0.35668 0.35897 0.35971 0.36120 0.36221 Eigenvalues --- 0.37198 0.41168 0.41777 0.42315 0.42810 Eigenvalues --- 0.42941 0.44839 0.44971 0.45380 0.46051 Eigenvalues --- 0.46487 0.46632 0.47013 0.47467 0.47752 Eigenvalues --- 0.48649 0.49169 0.49689 0.50171 0.52529 Eigenvalues --- 0.52858 0.53981 0.55182 0.56303 0.60667 Eigenvalues --- 0.64522 0.66105 1.26225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-5.59381040D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.39473 0.60527 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002158 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 -0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 0.00000 -0.00000 0.00000 -0.00000 3.23879 R3 2.56084 0.00000 -0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 -0.00000 0.00000 -0.00000 2.53439 R5 2.65942 0.00000 -0.00000 0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 -0.00000 -0.00000 0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 -0.00000 0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 -0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 0.00000 2.59875 R12 2.50164 -0.00000 -0.00000 0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 -0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 0.00000 0.00000 -0.00000 0.00000 2.19797 R16 2.94195 -0.00000 -0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 -0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 0.00000 -0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 -0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 -0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 -0.00000 0.00000 2.06574 R29 2.61837 -0.00000 -0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 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 0.000141 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.222056D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664394 2.622770 2 9 0 -3.555852 -0.969125 1.768340 3 9 0 -6.961813 -0.892986 -1.449282 4 8 0 -0.770954 0.251588 -1.224667 5 7 0 -2.109159 1.983784 0.749137 6 7 0 1.548943 -1.080076 0.259550 7 7 0 -1.832916 2.689716 -0.368502 8 7 0 -3.694808 3.487537 0.625642 9 7 0 8.590529 0.980006 -1.725801 10 6 0 -1.492861 -0.226085 -0.115078 11 6 0 -0.877929 -1.596629 0.293744 12 6 0 -1.355126 0.789132 1.047524 13 6 0 -2.971501 -0.419450 -0.464913 14 6 0 -0.803469 -2.546285 -0.903092 15 6 0 0.481907 -1.425986 0.908980 16 6 0 -3.932427 -0.776905 0.480847 17 6 0 -3.422348 -0.231632 -1.772448 18 6 0 2.645810 -0.977209 1.082636 19 6 0 -5.275403 -0.941793 0.182412 20 6 0 -4.759812 -0.387376 -2.124193 21 6 0 -3.227280 2.461614 1.316804 22 6 0 2.399120 -1.256207 2.404362 23 6 0 -5.667105 -0.739845 -1.134727 24 6 0 3.931033 -0.573823 0.499594 25 6 0 -2.812041 3.580253 -0.395623 26 6 0 5.129831 -0.655487 1.223750 27 6 0 3.964122 -0.089712 -0.816935 28 6 0 6.329469 -0.255686 0.656726 29 6 0 5.158984 0.311310 -1.394553 30 6 0 6.349580 0.232050 -0.658453 31 6 0 7.584880 0.644229 -1.247508 32 1 0 -1.542633 -2.019849 1.054487 33 1 0 -0.300448 1.052195 1.158483 34 1 0 -1.726032 0.385131 1.988278 35 1 0 -0.126064 -2.143103 -1.657134 36 1 0 -1.792348 -2.676708 -1.350647 37 1 0 -0.432894 -3.524759 -0.586507 38 1 0 -0.969627 1.204757 -1.298570 39 1 0 -2.689634 0.037784 -2.525144 40 1 0 -5.988798 -1.215292 0.951097 41 1 0 -5.101279 -0.239691 -3.142955 42 1 0 -3.649753 2.040212 2.217956 43 1 0 3.081134 -1.233109 3.242842 44 1 0 -2.880756 4.322620 -1.178487 45 1 0 5.131368 -1.047054 2.236267 46 1 0 3.035140 -0.032075 -1.374364 47 1 0 7.254506 -0.322899 1.220354 48 1 0 5.179376 0.688130 -2.412222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443493 0.000000 3 F 8.753987 4.686091 0.000000 4 O 4.558927 4.266601 6.299780 0.000000 5 N 4.998840 3.442582 6.054511 2.947405 0.000000 6 N 2.562470 5.324255 8.682631 3.059110 4.796733 7 N 5.879789 4.574027 6.348970 2.793787 1.350469 8 N 7.090680 4.602923 5.845307 4.737502 2.188791 9 N 9.348451 12.788382 15.667160 9.403143 11.027975 10 C 3.819710 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120812 6.367644 2.394353 3.813486 12 C 3.595588 2.907617 6.363842 2.406878 1.443882 13 C 4.992525 2.372978 4.137125 2.422793 2.827205 14 C 3.952137 4.147239 6.399760 2.816481 4.995620 15 C 1.750776 4.153398 7.826522 2.989376 4.285523 16 C 5.224041 1.355136 3.593891 3.736507 3.319291 17 C 6.226583 3.619240 3.615195 2.750174 3.604293 18 C 2.538183 6.239460 9.936001 4.302077 5.611456 19 C 6.539887 2.339395 2.347080 4.867657 4.348020 20 C 7.383137 4.115795 2.357955 4.138648 4.572132 21 C 5.877053 3.475890 5.731606 4.168552 1.341924 22 C 1.713894 5.995718 10.129638 5.049027 5.793263 23 C 7.492604 3.596909 1.341143 4.996330 4.860667 24 C 3.977811 7.603909 11.070415 5.075733 6.564111 25 C 7.021222 5.092429 6.191984 3.991662 2.086440 26 C 4.708228 8.708389 12.385852 6.452658 7.719714 27 C 4.964738 8.000439 10.973657 4.764838 6.605809 28 C 6.082118 9.973177 13.472178 7.362946 8.731220 29 C 6.284174 9.359048 12.180601 5.932673 7.760057 30 C 6.762409 10.268872 13.382239 7.143038 8.752152 31 C 8.187732 11.653934 14.629081 8.365086 9.987763 32 H 2.799489 2.380474 6.075046 3.308997 4.055030 33 H 3.259631 3.880118 7.413362 2.557685 2.075297 34 H 3.275452 2.287056 6.392479 3.354552 2.058628 35 H 4.394584 4.987539 6.952227 2.517431 5.172428 36 H 4.823996 3.969114 5.469439 3.103874 5.121490 37 H 3.893216 4.672198 7.092066 3.844780 5.910826 38 H 5.153871 4.562922 6.350554 0.976455 2.469518 39 H 6.420449 4.494241 4.502813 2.327721 3.852893 40 H 6.956523 2.578315 2.610068 5.840512 5.032542 41 H 8.336567 5.200119 2.599406 4.761606 5.389342 42 H 5.765104 3.044189 5.746479 4.830974 2.129329 43 H 2.451460 6.803928 11.090198 6.082890 6.595917 44 H 7.966714 6.094433 6.628039 4.585487 3.127499 45 H 4.442547 8.700162 12.643260 6.964334 7.988916 46 H 4.885518 7.361782 10.034234 3.819585 5.919186 47 H 6.788877 10.843512 14.476038 8.409291 9.655105 48 H 7.107344 9.824856 12.281516 6.083361 8.049575 6 7 8 9 10 6 N 0.000000 7 N 5.103209 0.000000 8 N 6.963766 2.256432 0.000000 9 N 7.600624 10.649581 12.757214 0.000000 10 C 3.181543 2.946482 4.380437 10.282210 0.000000 11 C 2.481472 4.441095 5.821831 10.018449 1.556813 12 C 3.542381 2.417774 3.596316 10.326850 1.549607 13 C 4.625548 3.312489 4.120320 11.714473 1.531715 14 C 3.005885 5.362951 6.863227 10.067709 2.545497 15 C 1.296140 4.891765 6.455070 8.858929 2.527482 16 C 5.494207 4.140869 4.273510 12.836685 2.570995 17 C 5.437151 3.609935 4.433654 12.073917 2.543586 18 C 1.375197 5.967505 7.768284 6.859862 4.373477 19 C 6.826183 5.034091 4.723737 14.127939 3.861135 20 C 6.779562 4.595396 4.869372 13.426097 3.838689 21 C 6.039343 2.199213 1.322424 12.292812 3.504600 22 C 2.313879 6.416324 7.924829 7.771257 4.749341 23 C 7.357385 5.200961 4.985942 14.373148 4.327580 24 C 2.447094 6.680373 8.640833 5.392371 5.469677 25 C 6.416082 1.323813 1.353091 11.770696 4.038212 26 C 3.732654 7.887045 9.767120 4.832300 6.770294 27 C 2.823602 6.444529 8.575368 4.834665 5.503622 28 C 4.867319 8.737906 10.700412 3.509382 7.860369 29 C 4.207661 7.456290 9.620772 3.511749 6.795064 30 C 5.060684 8.548534 10.636580 2.592397 7.874581 31 C 6.455772 9.677373 11.782379 1.163117 9.189408 32 H 3.327603 4.928403 5.928496 10.927493 2.141950 33 H 2.962247 2.713229 4.211471 9.347395 2.162824 34 H 3.982561 3.298021 3.918900 10.980879 2.202739 35 H 2.758506 5.284889 7.046354 9.259456 2.814432 36 H 4.038093 5.455709 6.747073 11.014374 2.760775 37 H 3.258829 6.373953 7.828262 10.149535 3.496716 38 H 3.740507 1.953303 4.042312 9.572337 1.929180 39 H 5.193233 3.523891 4.778977 11.347635 2.703758 40 H 7.570606 5.853357 5.242606 14.984723 4.725327 41 H 7.517230 5.192418 5.483860 13.818885 4.710510 42 H 6.371656 3.226844 2.152265 12.903557 3.902735 43 H 3.357239 7.251086 8.663004 7.742010 5.762912 44 H 7.132973 2.102480 2.148238 11.960895 4.873173 45 H 4.091731 8.321630 10.052762 5.636732 7.076950 46 H 2.444742 5.667263 7.853655 5.657753 4.703853 47 H 5.835230 9.704718 11.608643 3.487455 8.849247 48 H 4.842000 7.573333 9.788587 3.491753 7.115574 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529642 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851802 4.482293 17 C 3.550554 3.642473 1.395775 3.601657 4.884644 18 C 3.663709 4.373635 5.853220 4.278158 2.216762 19 C 4.447357 4.371851 2.449456 4.873490 5.823140 20 C 4.730511 4.799568 2.439733 4.669543 6.144467 21 C 4.799525 2.524810 3.397127 5.990146 5.388675 22 C 3.912754 4.485397 6.146257 4.781226 2.437355 23 C 5.070583 5.068841 2.795994 5.193442 6.515970 24 C 4.920836 5.486471 6.971305 5.317296 3.576347 25 C 5.569213 3.463472 4.003481 6.467331 6.133067 26 C 6.151734 6.646251 8.278821 6.580472 4.721858 27 C 5.191326 5.704645 6.952375 5.363962 4.109773 28 C 7.340059 7.765138 9.369788 7.652364 5.968854 29 C 6.552473 6.973213 8.216023 6.630100 5.495409 30 C 7.515826 7.910955 9.345827 7.677572 6.295675 31 C 8.889097 9.231029 10.638659 8.981225 7.706391 32 H 1.095297 2.815240 2.628976 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741915 1.088946 2.866476 4.219519 3.052871 35 H 2.160986 4.174179 3.533961 1.090877 2.732916 36 H 2.169506 4.237268 2.696320 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709342 3.775491 3.728409 39 H 3.728231 3.887080 2.129099 3.586933 4.898418 40 H 5.167061 5.049547 3.426738 5.665439 6.474271 41 H 5.611494 5.714215 3.426394 5.367358 6.999817 42 H 4.961070 2.863639 3.702398 6.235241 5.549645 43 H 4.950102 5.346895 7.144500 5.831238 3.498585 44 H 6.419992 4.446146 4.796317 7.181422 6.979362 45 H 6.339328 6.845385 8.564272 6.879357 4.850028 46 H 4.532386 5.080784 6.087438 4.612837 3.698060 47 H 8.283568 8.682871 10.364395 8.624583 6.868905 48 H 7.016646 7.394577 8.453138 6.966587 6.129118 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608742 6.747587 0.000000 19 C 1.385581 2.785608 7.972281 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418195 4.103060 6.809810 4.130960 4.722908 22 C 6.634616 7.237747 1.373191 7.995888 8.515456 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866105 7.703992 1.467808 9.219245 9.080188 25 C 4.583480 4.098609 7.262496 5.181812 4.745930 26 C 9.093468 9.071748 2.508740 10.461130 10.444407 27 C 8.031934 7.449368 2.476685 9.332392 8.826356 28 C 10.276629 10.049846 3.777743 11.634808 11.433416 29 C 9.346395 8.606792 3.756700 10.627018 9.970109 30 C 10.394021 9.846145 4.267507 11.714316 11.222776 31 C 11.732656 11.054491 5.696758 13.036373 12.418704 32 H 2.754104 3.837006 4.316357 3.981996 4.808245 33 H 4.122629 4.470439 3.578362 5.447832 5.721386 34 H 2.913907 4.171444 4.667886 4.197608 5.168463 35 H 4.574480 3.812153 4.068038 5.598461 4.977182 36 H 3.397583 2.968706 5.339139 4.182329 3.826913 37 H 4.575662 4.603040 4.330642 5.541917 5.561463 38 H 3.983904 2.881600 4.847938 5.033953 4.193095 39 H 3.353242 1.084438 6.520218 3.869965 2.151084 40 H 2.154526 3.869361 8.638891 1.083796 3.413688 41 H 3.845355 2.167294 8.855334 3.403135 1.084567 42 H 3.321686 4.597425 7.073040 3.959613 5.097027 43 H 7.551608 8.273535 2.218441 8.904090 9.539433 44 H 5.464847 4.624643 7.983971 5.941416 5.158418 45 H 9.236172 9.481602 2.741121 10.608029 10.829785 46 H 7.248695 6.472824 2.661148 8.503897 7.838990 47 H 11.220538 11.088752 4.656949 12.588049 12.471327 48 H 9.671666 8.674383 4.626699 10.894547 10.001356 21 22 23 24 25 21 C 0.000000 22 C 6.830911 0.000000 23 C 4.712971 8.823591 0.000000 24 C 7.818130 2.537824 9.737701 0.000000 25 C 2.087147 7.641170 5.230766 7.970372 0.000000 26 C 8.919993 3.035044 11.051848 1.402920 9.145338 27 C 7.923280 3.766523 9.658374 1.403105 7.717677 28 C 9.957453 4.416211 12.139254 2.424540 9.969407 29 C 9.072193 4.950325 10.880103 2.424688 8.673010 30 C 10.029399 5.215542 12.065328 2.799977 9.757810 31 C 11.259724 6.621172 13.324545 4.229257 10.837063 32 H 4.794826 4.235885 4.841728 5.688578 5.922446 33 H 3.252363 3.764121 6.105016 4.580776 3.887727 34 H 2.648849 4.459148 5.152745 5.927745 4.131731 35 H 6.298037 4.864040 5.739788 4.855322 6.446913 36 H 5.964619 5.803992 4.337257 6.372018 6.411039 37 H 6.875161 4.702332 5.954263 5.378801 7.495197 38 H 3.676529 5.578217 5.086710 5.514817 3.138915 39 H 4.574339 7.202073 3.376877 7.304542 4.135085 40 H 4.612956 8.512980 2.163377 9.950799 5.907850 41 H 5.540611 9.384136 2.145529 9.744869 5.232630 42 H 1.080804 6.891299 4.799887 8.200871 3.147107 43 H 7.560204 1.081076 9.794800 2.946591 8.434240 44 H 3.132076 8.475683 5.778773 8.555208 1.081067 45 H 9.111705 2.745393 11.316580 2.163512 9.562248 46 H 7.258014 4.022660 8.734267 2.146587 6.942361 47 H 10.845766 5.084065 13.141091 3.409975 10.917022 48 H 9.366042 5.891498 11.014411 3.410213 8.734632 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428840 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718017 3.719403 2.451940 2.453045 1.429280 32 H 6.812628 6.127968 8.077157 7.506249 8.384047 33 H 5.692835 4.836609 6.776291 6.072257 6.942390 34 H 6.976406 6.361803 8.189919 7.671535 8.499655 35 H 6.175510 4.653168 7.112678 5.833081 6.969411 36 H 7.656984 6.333588 8.709466 7.566452 8.673581 37 H 6.515647 5.584478 7.613279 6.829163 7.753757 38 H 6.857550 5.123426 7.696290 6.194137 7.411255 39 H 8.699359 6.870713 9.568418 7.934347 9.231992 40 H 11.136051 10.171209 12.359094 11.493722 12.526813 41 H 11.131783 9.360254 12.045738 10.422740 11.726784 42 H 9.237767 8.468662 10.358256 9.676424 10.560770 43 H 2.933860 4.309154 4.265563 5.311132 5.296181 44 H 9.732512 8.151794 10.447829 8.987475 10.109515 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876604 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254310 3.315312 0.000000 34 H 9.860554 2.586412 1.779276 0.000000 35 H 8.209487 3.061822 4.262399 4.716025 0.000000 36 H 9.948450 2.505693 4.735633 4.530748 1.776280 37 H 9.061020 2.487798 4.900106 4.856847 1.774644 38 H 8.573004 4.032778 2.551114 3.470922 3.471071 39 H 10.371392 4.285233 4.506256 4.628191 3.475859 40 H 13.875750 4.519556 6.127139 4.669933 6.483468 41 H 12.857397 5.783722 6.574140 6.173511 5.530226 42 H 11.839561 4.719927 3.649179 2.548087 6.703196 43 H 6.631091 5.175624 4.582823 5.225082 5.926549 44 H 11.093460 6.855921 4.776515 5.183204 7.044359 45 H 4.584414 6.847279 5.922255 7.009750 6.633286 46 H 4.601480 5.550367 4.326327 5.843816 3.811773 47 H 2.671109 8.960849 7.679326 9.041078 8.128093 48 H 2.673002 8.033469 6.550645 8.193953 6.060835 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968042 4.812841 0.000000 39 H 3.090798 4.641433 2.413449 0.000000 40 H 5.004394 6.210148 6.009137 4.953679 0.000000 41 H 4.483352 6.254672 4.749604 2.504938 4.301250 42 H 6.199535 7.012995 4.499668 5.237227 4.204090 43 H 6.850909 5.680138 6.555629 8.257517 9.355004 44 H 7.085539 8.241591 3.658948 4.495534 6.698025 45 H 7.966151 6.713277 7.401882 9.220411 11.195449 46 H 5.504479 4.984659 4.192094 5.839710 9.393574 47 H 9.695155 8.521313 8.735850 10.632251 13.276068 48 H 7.813706 7.251154 6.270356 7.896646 11.817912 41 42 43 44 45 41 H 0.000000 42 H 6.003687 0.000000 43 H 10.426752 7.554461 0.000000 44 H 5.441005 4.163721 9.271376 0.000000 45 H 11.588569 9.308042 2.291565 10.231719 0.000000 46 H 8.329005 7.866825 4.771079 7.348439 4.296628 47 H 13.103847 11.201892 4.726095 11.404333 2.462559 48 H 10.348269 10.060825 6.330365 8.927337 4.962018 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488693 4.303947 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864659 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3649990501 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3106551374 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2939. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1350 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2939. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3617 233. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000300 -0.000000819 -0.000000619 2 9 0.000000225 -0.000000264 0.000000282 3 9 -0.000000296 0.000000900 0.000000881 4 8 -0.000000169 0.000000406 0.000000211 5 7 0.000000345 -0.000000122 0.000000895 6 7 -0.000000010 -0.000000195 -0.000000540 7 7 0.000000103 0.000000224 0.000001130 8 7 0.000000384 0.000000136 0.000001512 9 7 -0.000000118 -0.000000099 -0.000001128 10 6 -0.000000021 0.000000128 0.000000205 11 6 -0.000000047 -0.000000021 -0.000000276 12 6 0.000000224 -0.000000191 0.000000466 13 6 -0.000000108 0.000000323 0.000000389 14 6 -0.000000311 0.000000299 -0.000000585 15 6 -0.000000006 -0.000000331 -0.000000453 16 6 0.000000042 0.000000127 0.000000434 17 6 -0.000000273 0.000000740 0.000000522 18 6 0.000000147 -0.000000509 -0.000000675 19 6 -0.000000001 0.000000312 0.000000608 20 6 -0.000000367 0.000000938 0.000000660 21 6 0.000000421 -0.000000171 0.000001245 22 6 0.000000316 -0.000000874 -0.000000755 23 6 -0.000000233 0.000000716 0.000000729 24 6 -0.000000005 -0.000000437 -0.000000830 25 6 0.000000153 0.000000301 0.000001560 26 6 0.000000270 -0.000000715 -0.000001012 27 6 -0.000000045 -0.000000021 -0.000000709 28 6 0.000000158 -0.000000557 -0.000001337 29 6 0.000000004 0.000000018 -0.000000601 30 6 0.000000023 -0.000000245 -0.000000979 31 6 -0.000000589 -0.000000341 -0.000000815 32 1 0.000000047 -0.000000201 -0.000000327 33 1 0.000000268 -0.000000332 0.000000371 34 1 0.000000363 -0.000000456 0.000000396 35 1 -0.000000411 0.000000473 -0.000000584 36 1 -0.000000401 0.000000502 -0.000000472 37 1 -0.000000335 0.000000182 -0.000000932 38 1 -0.000000117 0.000000422 0.000000513 39 1 -0.000000392 0.000000907 0.000000456 40 1 0.000000074 0.000000141 0.000000630 41 1 -0.000000515 0.000001255 0.000000769 42 1 0.000000496 -0.000000415 0.000001235 43 1 0.000000458 -0.000001170 -0.000000823 44 1 0.000000137 0.000000509 0.000001744 45 1 0.000000287 -0.000001052 -0.000001092 46 1 -0.000000227 0.000000179 -0.000000470 47 1 0.000000110 -0.000000905 -0.000001271 48 1 -0.000000359 0.000000306 -0.000000559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001744 RMS 0.000000592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000421 RMS 0.000000043 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 57 DE= 2.96D-11 DEPred=-2.22D-11 R=-1.33D+00 Trust test=-1.33D+00 RLast= 7.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00170 0.00301 0.00369 0.00465 0.00545 Eigenvalues --- 0.00838 0.01007 0.01295 0.01401 0.01520 Eigenvalues --- 0.01813 0.01863 0.01902 0.02047 0.02060 Eigenvalues --- 0.02122 0.02132 0.02158 0.02163 0.02172 Eigenvalues --- 0.02177 0.02196 0.02201 0.02212 0.02223 Eigenvalues --- 0.02241 0.02244 0.02255 0.02264 0.02422 Eigenvalues --- 0.02471 0.02502 0.02525 0.02815 0.04001 Eigenvalues --- 0.04753 0.04970 0.05062 0.05472 0.05644 Eigenvalues --- 0.05676 0.05700 0.05909 0.06587 0.06724 Eigenvalues --- 0.07452 0.07986 0.08329 0.09212 0.12463 Eigenvalues --- 0.14609 0.15111 0.15795 0.15918 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16012 Eigenvalues --- 0.16017 0.16086 0.16184 0.16636 0.17051 Eigenvalues --- 0.17301 0.19513 0.20299 0.21819 0.22243 Eigenvalues --- 0.22649 0.22815 0.23379 0.23877 0.24048 Eigenvalues --- 0.24529 0.24703 0.24829 0.24995 0.25016 Eigenvalues --- 0.25181 0.25665 0.25866 0.26465 0.27379 Eigenvalues --- 0.28243 0.29039 0.29589 0.31711 0.31939 Eigenvalues --- 0.32854 0.33499 0.34246 0.34418 0.34452 Eigenvalues --- 0.34480 0.34646 0.34755 0.35065 0.35330 Eigenvalues --- 0.35346 0.35369 0.35439 0.35478 0.35543 Eigenvalues --- 0.35666 0.35897 0.35987 0.36064 0.36215 Eigenvalues --- 0.37180 0.41080 0.41764 0.42313 0.42745 Eigenvalues --- 0.42939 0.44740 0.44972 0.45361 0.46053 Eigenvalues --- 0.46487 0.46642 0.47040 0.47467 0.47740 Eigenvalues --- 0.48638 0.49145 0.49710 0.50132 0.52371 Eigenvalues --- 0.52812 0.53899 0.55130 0.56270 0.60647 Eigenvalues --- 0.64480 0.66023 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.82144111D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70229564D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 -0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 -0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 -0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04954 0.00000 0.00000 -0.00000 -0.00000 2.04954 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09059 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A4 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 -0.00000 0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 -0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 -0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 -0.00000 0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 -0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 -0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88471 A21 1.91835 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0.00000 0.00000 0.00000 2.11025 A59 2.25088 0.00000 0.00000 -0.00000 -0.00000 2.25087 A60 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08615 0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 -0.00000 0.00000 0.00000 0.00000 2.12777 A63 2.12607 0.00000 0.00000 -0.00000 -0.00000 2.12607 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.07631 -0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 0.00000 0.00000 0.00000 0.00000 2.00532 A67 2.12209 -0.00000 0.00000 0.00000 0.00000 2.12209 A68 2.15574 0.00000 0.00000 -0.00000 -0.00000 2.15574 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 0.00000 0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07171 -0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 0.00000 0.00000 0.00000 0.00000 2.10427 A75 2.09013 0.00000 0.00000 -0.00000 -0.00000 2.09013 A76 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A77 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A78 2.09068 0.00000 0.00000 -0.00000 -0.00000 2.09068 A79 2.10278 -0.00000 0.00000 -0.00000 -0.00000 2.10278 A80 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A81 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A82 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A83 2.09586 -0.00000 0.00000 -0.00000 -0.00000 2.09586 A84 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12107 -0.00000 0.00000 -0.00000 -0.00000 -3.12107 D3 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D4 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12493 D5 -2.84355 -0.00000 0.00000 0.00000 0.00000 -2.84355 D6 -0.75946 0.00000 0.00000 0.00000 0.00000 -0.75946 D7 1.35325 0.00000 0.00000 0.00000 0.00000 1.35325 D8 3.00371 -0.00000 0.00000 -0.00000 -0.00000 3.00371 D9 0.01494 -0.00000 0.00000 0.00000 0.00000 0.01494 D10 -1.01660 0.00000 0.00000 -0.00000 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1.21255 -0.00000 0.00000 -0.00000 -0.00000 1.21255 D48 -3.04562 -0.00000 0.00000 0.00000 0.00000 -3.04562 D49 0.08833 0.00000 0.00000 0.00000 0.00000 0.08833 D50 1.16823 0.00000 0.00000 0.00000 0.00000 1.16823 D51 -1.98101 0.00000 0.00000 0.00000 0.00000 -1.98101 D52 -0.94312 -0.00000 0.00000 0.00000 0.00000 -0.94311 D53 2.19084 -0.00000 0.00000 0.00000 0.00000 2.19084 D54 1.11654 0.00000 0.00000 -0.00000 -0.00000 1.11654 D55 -0.98093 0.00000 0.00000 -0.00000 -0.00000 -0.98093 D56 -3.07539 0.00000 0.00000 -0.00000 -0.00000 -3.07539 D57 -1.04883 -0.00000 0.00000 -0.00000 -0.00000 -1.04883 D58 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D59 1.04243 -0.00000 0.00000 -0.00000 -0.00000 1.04243 D60 -3.12007 0.00000 0.00000 -0.00000 -0.00000 -3.12007 D61 1.06564 0.00000 0.00000 -0.00000 -0.00000 1.06564 D62 -1.02881 0.00000 0.00000 -0.00000 -0.00000 -1.02881 D63 1.88620 0.00000 0.00000 0.00000 0.00000 1.88621 D64 -1.23837 0.00000 0.00000 0.00000 0.00000 -1.23836 D65 -2.23457 0.00000 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-0.00000 3.13550 D84 -0.00688 -0.00000 0.00000 -0.00000 -0.00000 -0.00688 D85 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.12485 -0.00000 0.00000 0.00000 0.00000 -3.12484 D87 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12881 D88 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D89 -2.95860 0.00000 0.00000 0.00004 0.00004 -2.95856 D90 0.18580 0.00000 0.00000 0.00004 0.00004 0.18584 D91 0.20001 0.00000 0.00000 0.00004 0.00004 0.20005 D92 -2.93878 0.00000 0.00000 0.00004 0.00004 -2.93873 D93 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D94 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D95 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13924 -0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00291 -0.00000 0.00000 0.00000 0.00000 -0.00291 D99 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 D100 3.13945 -0.00000 0.00000 -0.00000 -0.00000 3.13945 D101 -3.12983 -0.00000 0.00000 0.00000 0.00000 -3.12983 D102 0.02596 0.00000 0.00000 0.00000 0.00000 0.02596 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D104 -3.11844 0.00000 0.00000 0.00000 0.00000 -3.11843 D105 3.13140 -0.00000 0.00000 -0.00000 -0.00000 3.13140 D106 -0.00692 0.00000 0.00000 -0.00000 -0.00000 -0.00692 D107 -0.00746 -0.00000 0.00000 -0.00000 -0.00000 -0.00747 D108 3.13740 0.00000 0.00000 -0.00000 -0.00000 3.13740 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13922 D111 3.12324 -0.00000 0.00000 -0.00000 -0.00000 3.12323 D112 -0.01164 -0.00000 0.00000 -0.00000 -0.00000 -0.01165 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13818 D115 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D116 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D117 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D118 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D119 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D120 -0.00560 -0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 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=-7.606185D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748935 -1.664393 2.622775 2 9 0 -3.555852 -0.969115 1.768345 3 9 0 -6.961814 -0.892989 -1.449275 4 8 0 -0.770954 0.251579 -1.224670 5 7 0 -2.109155 1.983787 0.749126 6 7 0 1.548942 -1.080077 0.259554 7 7 0 -1.832908 2.689713 -0.368516 8 7 0 -3.694803 3.487539 0.625619 9 7 0 8.590524 0.980023 -1.725794 10 6 0 -1.492860 -0.226088 -0.115078 11 6 0 -0.877930 -1.596631 0.293751 12 6 0 -1.355124 0.789135 1.047519 13 6 0 -2.971501 -0.419453 -0.464911 14 6 0 -0.803471 -2.546292 -0.903081 15 6 0 0.481906 -1.425986 0.908985 16 6 0 -3.932427 -0.776901 0.480852 17 6 0 -3.422349 -0.231641 -1.772447 18 6 0 2.645809 -0.977211 1.082638 19 6 0 -5.275403 -0.941789 0.182417 20 6 0 -4.759813 -0.387386 -2.124191 21 6 0 -3.227277 2.461619 1.316787 22 6 0 2.399122 -1.256207 2.404364 23 6 0 -5.667105 -0.739849 -1.134722 24 6 0 3.931032 -0.573823 0.499595 25 6 0 -2.812034 3.580251 -0.395643 26 6 0 5.129836 -0.655531 1.223735 27 6 0 3.964112 -0.089666 -0.816917 28 6 0 6.329473 -0.255726 0.656712 29 6 0 5.158974 0.311361 -1.394533 30 6 0 6.349577 0.232059 -0.658449 31 6 0 7.584875 0.644242 -1.247503 32 1 0 -1.542634 -2.019846 1.054496 33 1 0 -0.300446 1.052197 1.158477 34 1 0 -1.726030 0.385140 1.988275 35 1 0 -0.126067 -2.143114 -1.657126 36 1 0 -1.792351 -2.676717 -1.350635 37 1 0 -0.432897 -3.524765 -0.586492 38 1 0 -0.969624 1.204749 -1.298576 39 1 0 -2.689634 0.037770 -2.525144 40 1 0 -5.988798 -1.215284 0.951105 41 1 0 -5.101279 -0.239706 -3.142953 42 1 0 -3.649754 2.040222 2.217940 43 1 0 3.081137 -1.233105 3.242843 44 1 0 -2.880745 4.322614 -1.178511 45 1 0 5.131379 -1.047138 2.236236 46 1 0 3.035125 -0.031996 -1.374334 47 1 0 7.254516 -0.322972 1.220326 48 1 0 5.179359 0.688217 -2.412189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443495 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558930 4.266601 6.299780 0.000000 5 N 4.998845 3.442582 6.054512 2.947405 0.000000 6 N 2.562470 5.324254 8.682630 3.059109 4.796730 7 N 5.879794 4.574028 6.348974 2.793786 1.350469 8 N 7.090687 4.602923 5.845304 4.737499 2.188791 9 N 9.348449 12.788377 15.667158 9.403139 11.027960 10 C 3.819713 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120812 6.367644 2.394353 3.813486 12 C 3.595593 2.907617 6.363843 2.406878 1.443882 13 C 4.992527 2.372978 4.137125 2.422793 2.827205 14 C 3.952135 4.147240 6.399759 2.816480 4.995620 15 C 1.750776 4.153399 7.826522 2.989376 4.285523 16 C 5.224043 1.355136 3.593891 3.736507 3.319291 17 C 6.226585 3.619240 3.615195 2.750173 3.604293 18 C 2.538183 6.239460 9.936000 4.302077 5.611455 19 C 6.539889 2.339395 2.347080 4.867656 4.348021 20 C 7.383138 4.115795 2.357955 4.138648 4.572133 21 C 5.877061 3.475889 5.731602 4.168549 1.341924 22 C 1.713894 5.995719 10.129638 5.049029 5.793266 23 C 7.492606 3.596909 1.341143 4.996330 4.860667 24 C 3.977811 7.603908 11.070413 5.075732 6.564107 25 C 7.021227 5.092430 6.191986 3.991660 2.086440 26 C 4.708228 8.708393 12.385853 6.452663 7.719731 27 C 4.964736 8.000429 10.973653 4.764826 6.605776 28 C 6.082118 9.973180 13.472179 7.362950 8.731232 29 C 6.284171 9.359039 12.180597 5.932662 7.760024 30 C 6.762407 10.268869 13.382237 7.143035 8.752140 31 C 8.187730 11.653929 14.629079 8.365082 9.987749 32 H 2.799488 2.380475 6.075046 3.308997 4.055031 33 H 3.259637 3.880118 7.413363 2.557685 2.075297 34 H 3.275458 2.287055 6.392479 3.354552 2.058628 35 H 4.394582 4.987539 6.952226 2.517430 5.172427 36 H 4.823995 3.969115 5.469439 3.103874 5.121490 37 H 3.893213 4.672200 7.092065 3.844780 5.910826 38 H 5.153873 4.562922 6.350555 0.976455 2.469517 39 H 6.420451 4.494241 4.502813 2.327720 3.852893 40 H 6.956524 2.578315 2.610069 5.840512 5.032543 41 H 8.336568 5.200119 2.599406 4.761606 5.389342 42 H 5.765112 3.044185 5.746472 4.830972 2.129329 43 H 2.451461 6.803930 11.090199 6.082892 6.595919 44 H 7.966719 6.094435 6.628043 4.585485 3.127499 45 H 4.442548 8.700172 12.643262 6.964343 7.988951 46 H 4.885516 7.361766 10.034227 3.819562 5.919129 47 H 6.788878 10.843518 14.476040 8.409298 9.655129 48 H 7.107341 9.824842 12.281510 6.083345 8.049525 6 7 8 9 10 6 N 0.000000 7 N 5.103205 0.000000 8 N 6.963762 2.256432 0.000000 9 N 7.600624 10.649562 12.757196 0.000000 10 C 3.181541 2.946483 4.380435 10.282205 0.000000 11 C 2.481472 4.441095 5.821830 10.018449 1.556813 12 C 3.542378 2.417774 3.596316 10.326840 1.549607 13 C 4.625546 3.312492 4.120317 11.714469 1.531715 14 C 3.005886 5.362952 6.863224 10.067715 2.545497 15 C 1.296140 4.891764 6.455070 8.858929 2.527481 16 C 5.494206 4.140872 4.273509 12.836680 2.570995 17 C 5.437150 3.609938 4.433650 12.073914 2.543586 18 C 1.375197 5.967503 7.768283 6.859860 4.373476 19 C 6.826182 5.034095 4.723735 14.127935 3.861135 20 C 6.779561 4.595400 4.869368 13.426094 3.838689 21 C 6.039340 2.199213 1.322424 12.292797 3.504598 22 C 2.313880 6.416325 7.924834 7.771254 4.749343 23 C 7.357384 5.200965 4.985939 14.373145 4.327580 24 C 2.447094 6.680366 8.640828 5.392370 5.469676 25 C 6.416077 1.323813 1.353091 11.770675 4.038212 26 C 3.732651 7.887061 9.767141 4.832299 6.770299 27 C 2.823606 6.444490 8.575331 4.834664 5.503611 28 C 4.867317 8.737916 10.700426 3.509381 7.860372 29 C 4.207664 7.456251 9.620733 3.511748 6.795054 30 C 5.060684 8.548519 10.636567 2.592396 7.874577 31 C 6.455771 9.677356 11.782363 1.163117 9.189404 32 H 3.327603 4.928404 5.928496 10.927493 2.141950 33 H 2.962244 2.713228 4.211471 9.347383 2.162824 34 H 3.982559 3.298021 3.918901 10.980869 2.202739 35 H 2.758507 5.284888 7.046351 9.259462 2.814431 36 H 4.038094 5.455710 6.747070 11.014380 2.760775 37 H 3.258831 6.373953 7.828260 10.149544 3.496716 38 H 3.740504 1.953303 4.042309 9.572327 1.929180 39 H 5.193231 3.523894 4.778973 11.347632 2.703758 40 H 7.570605 5.853360 5.242605 14.984719 4.725327 41 H 7.517228 5.192422 5.483855 13.818884 4.710510 42 H 6.371654 3.226844 2.152265 12.903544 3.902733 43 H 3.357239 7.251087 8.663009 7.742004 5.762913 44 H 7.132968 2.102480 2.148238 11.960871 4.873172 45 H 4.091725 8.321664 10.052805 5.636732 7.076959 46 H 2.444750 5.667197 7.853591 5.657752 4.703833 47 H 5.835227 9.704740 11.608673 3.487455 8.849254 48 H 4.842004 7.573274 9.788526 3.491752 7.115559 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529642 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851802 4.482293 17 C 3.550554 3.642473 1.395775 3.601656 4.884644 18 C 3.663709 4.373634 5.853220 4.278158 2.216762 19 C 4.447357 4.371851 2.449456 4.873490 5.823140 20 C 4.730510 4.799568 2.439733 4.669542 6.144466 21 C 4.799524 2.524810 3.397123 5.990144 5.388675 22 C 3.912754 4.485400 6.146258 4.781225 2.437355 23 C 5.070583 5.068841 2.795994 5.193441 6.515970 24 C 4.920836 5.486467 6.971303 5.317298 3.576346 25 C 5.569213 3.463472 4.003481 6.467329 6.133067 26 C 6.151731 6.646264 8.278824 6.580460 4.721856 27 C 5.191329 5.704620 6.952367 5.363981 4.109775 28 C 7.340057 7.765147 9.369790 7.652356 5.968852 29 C 6.552476 6.973189 8.216016 6.630118 5.495410 30 C 7.515826 7.910947 9.345824 7.677576 6.295675 31 C 8.889097 9.231019 10.638655 8.981230 7.706390 32 H 1.095297 2.815241 2.628976 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741916 1.088946 2.866476 4.219519 3.052872 35 H 2.160986 4.174179 3.533961 1.090877 2.732916 36 H 2.169506 4.237268 2.696320 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709343 3.775491 3.728408 39 H 3.728231 3.887080 2.129099 3.586932 4.898418 40 H 5.167061 5.049547 3.426738 5.665440 6.474271 41 H 5.611494 5.714215 3.426394 5.367357 6.999816 42 H 4.961069 2.863639 3.702393 6.235239 5.549646 43 H 4.950102 5.346898 7.144502 5.831237 3.498585 44 H 6.419991 4.446146 4.796318 7.181421 6.979360 45 H 6.339321 6.845412 8.564278 6.879333 4.850023 46 H 4.532393 5.080740 6.087424 4.612872 3.698065 47 H 8.283564 8.682889 10.364399 8.624568 6.868903 48 H 7.016651 7.394541 8.453127 6.966614 6.129121 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608742 6.747587 0.000000 19 C 1.385581 2.785609 7.972281 0.000000 20 C 2.760894 1.391686 8.091655 2.427681 0.000000 21 C 3.418192 4.103056 6.809811 4.130957 4.722904 22 C 6.634617 7.237748 1.373191 7.995889 8.515457 23 C 2.370772 2.388284 8.606833 1.388909 1.387969 24 C 7.866104 7.703991 1.467808 9.219243 9.080187 25 C 4.583481 4.098609 7.262494 5.181814 4.745931 26 C 9.093471 9.071750 2.508740 10.461132 10.444408 27 C 8.031926 7.449362 2.476685 9.332386 8.826351 28 C 10.276632 10.049847 3.777742 11.634810 11.433417 29 C 9.346387 8.606786 3.756699 10.627012 9.970104 30 C 10.394018 9.846143 4.267506 11.714313 11.222774 31 C 11.732651 11.054488 5.696757 13.036369 12.418702 32 H 2.754104 3.837005 4.316357 3.981996 4.808244 33 H 4.122629 4.470440 3.578361 5.447832 5.721386 34 H 2.913906 4.171443 4.667886 4.197607 5.168462 35 H 4.574479 3.812152 4.068038 5.598461 4.977181 36 H 3.397583 2.968705 5.339139 4.182329 3.826912 37 H 4.575663 4.603040 4.330642 5.541917 5.561463 38 H 3.983905 2.881602 4.847936 5.033955 4.193097 39 H 3.353242 1.084438 6.520218 3.869965 2.151084 40 H 2.154526 3.869361 8.638891 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321681 4.597419 7.073042 3.959606 5.097020 43 H 7.551610 8.273536 2.218440 8.904091 9.539434 44 H 5.464849 4.624644 7.983968 5.941419 5.158421 45 H 9.236178 9.481605 2.741119 10.608034 10.829786 46 H 7.248681 6.472814 2.661148 8.503886 7.838982 47 H 11.220543 11.088755 4.656948 12.588053 12.471329 48 H 9.671655 8.674375 4.626699 10.894538 10.001350 21 22 23 24 25 21 C 0.000000 22 C 6.830917 0.000000 23 C 4.712967 8.823592 0.000000 24 C 7.818127 2.537823 9.737700 0.000000 25 C 2.087147 7.641172 5.230768 7.970365 0.000000 26 C 8.920013 3.035045 11.051849 1.402920 9.145356 27 C 7.923246 3.766519 9.658369 1.403105 7.717637 28 C 9.957467 4.416211 12.139255 2.424540 9.969419 29 C 9.072160 4.950321 10.880098 2.424688 8.672969 30 C 10.029388 5.215540 12.065326 2.799977 9.757795 31 C 11.259711 6.621169 13.324542 4.229255 10.837044 32 H 4.794825 4.235885 4.841728 5.688578 5.922446 33 H 3.252365 3.764124 6.105016 4.580772 3.887727 34 H 2.648850 4.459151 5.152745 5.927743 4.131732 35 H 6.298034 4.864040 5.739788 4.855324 6.446911 36 H 5.964617 5.803991 4.337257 6.372019 6.411038 37 H 6.875160 4.702329 5.954263 5.378803 7.495196 38 H 3.676526 5.578218 5.086712 5.514813 3.138913 39 H 4.574335 7.202074 3.376877 7.304541 4.135085 40 H 4.612954 8.512981 2.163377 9.950798 5.907853 41 H 5.540607 9.384137 2.145529 9.744868 5.232631 42 H 1.080805 6.891305 4.799880 8.200869 3.147107 43 H 7.560210 1.081076 9.794801 2.946589 8.434243 44 H 3.132076 8.475685 5.778776 8.555200 1.081067 45 H 9.111745 2.745398 11.316583 2.163512 9.562287 46 H 7.257957 4.022655 8.734259 2.146587 6.942293 47 H 10.845794 5.084066 13.141094 3.409975 10.917048 48 H 9.365989 5.891493 11.014403 3.410213 8.734568 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791790 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812625 6.127972 8.077155 7.506252 8.384047 33 H 5.692851 4.836578 6.776301 6.072229 6.942380 34 H 6.976419 6.361781 8.189927 7.671513 8.499648 35 H 6.175498 4.653189 7.112670 5.833100 6.969416 36 H 7.656973 6.333605 8.709459 7.566469 8.673585 37 H 6.515629 5.584505 7.613267 6.829188 7.753764 38 H 6.857558 5.123403 7.696295 6.194115 7.411247 39 H 8.699361 6.870708 9.568419 7.934342 9.231990 40 H 11.136053 10.171202 12.359096 11.493715 12.526810 41 H 11.131783 9.360250 12.045739 10.422737 11.726783 42 H 9.237788 8.468632 10.358271 9.676394 10.560761 43 H 2.933864 4.309147 4.265564 5.311124 5.296176 44 H 9.732530 8.151751 10.447840 8.987430 10.109498 45 H 1.085596 3.406025 2.134634 3.876695 3.391099 46 H 3.395080 1.084923 3.876588 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254299 3.315312 0.000000 34 H 9.860545 2.586413 1.779276 0.000000 35 H 8.209493 3.061822 4.262398 4.716025 0.000000 36 H 9.948455 2.505692 4.735633 4.530749 1.776280 37 H 9.061028 2.487798 4.900106 4.856848 1.774644 38 H 8.572994 4.032778 2.551113 3.470922 3.471070 39 H 10.371389 4.285232 4.506256 4.628191 3.475858 40 H 13.875746 4.519556 6.127139 4.669932 6.483468 41 H 12.857395 5.783722 6.574140 6.173511 5.530225 42 H 11.839550 4.719926 3.649180 2.548088 6.703193 43 H 6.631085 5.175624 4.582826 5.225086 5.926548 44 H 11.093439 6.855922 4.776514 5.183204 7.044357 45 H 4.584413 6.847271 5.922288 7.009777 6.633262 46 H 4.601479 5.550373 4.326273 5.843778 3.811814 47 H 2.671109 8.960845 7.679347 9.041094 8.128078 48 H 2.673001 8.033474 6.550603 8.193921 6.060866 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812841 0.000000 39 H 3.090797 4.641432 2.413451 0.000000 40 H 5.004395 6.210149 6.009138 4.953679 0.000000 41 H 4.483351 6.254671 4.749606 2.504938 4.301250 42 H 6.199531 7.012994 4.499666 5.237222 4.204084 43 H 6.850908 5.680136 6.555630 8.257518 9.355005 44 H 7.085539 8.241590 3.658946 4.495535 6.698028 45 H 7.966129 6.713240 7.401900 9.220413 11.195454 46 H 5.504510 4.984707 4.192051 5.839700 9.393563 47 H 9.695141 8.521291 8.735862 10.632254 13.276072 48 H 7.813732 7.251194 6.270322 7.896638 11.817902 41 42 43 44 45 41 H 0.000000 42 H 6.003680 0.000000 43 H 10.426753 7.554468 0.000000 44 H 5.441008 4.163721 9.271377 0.000000 45 H 11.588569 9.308083 2.291579 10.231758 0.000000 46 H 8.329000 7.866774 4.771069 7.348368 4.296628 47 H 13.103848 11.201921 4.726099 11.404360 2.462560 48 H 10.348265 10.060778 6.330356 8.927267 4.962018 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631282 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3652841448 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3109402081 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3253 568. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3186 2870. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000360 -0.000000810 -0.000000625 2 9 0.000000254 -0.000000279 0.000000331 3 9 -0.000000217 0.000000909 0.000000910 4 8 -0.000000124 0.000000403 0.000000244 5 7 0.000000214 0.000000052 0.000000762 6 7 0.000000026 -0.000000121 -0.000000592 7 7 0.000000159 0.000000230 0.000001115 8 7 0.000000323 0.000000105 0.000001732 9 7 -0.000000185 -0.000000123 -0.000001101 10 6 0.000000034 0.000000106 0.000000159 11 6 -0.000000109 0.000000074 -0.000000346 12 6 0.000000255 -0.000000189 0.000000496 13 6 -0.000000057 0.000000350 0.000000364 14 6 -0.000000291 0.000000259 -0.000000619 15 6 0.000000040 -0.000000369 -0.000000373 16 6 -0.000000060 0.000000098 0.000000463 17 6 -0.000000329 0.000000741 0.000000461 18 6 0.000000116 -0.000000523 -0.000000652 19 6 -0.000000012 0.000000317 0.000000576 20 6 -0.000000397 0.000000918 0.000000721 21 6 0.000000387 -0.000000241 0.000001342 22 6 0.000000318 -0.000000886 -0.000000750 23 6 -0.000000261 0.000000724 0.000000665 24 6 0.000000068 -0.000000457 -0.000000764 25 6 0.000000300 0.000000165 0.000001453 26 6 0.000000081 -0.000000729 -0.000000997 27 6 -0.000000157 -0.000000094 -0.000000628 28 6 0.000000057 -0.000000702 -0.000000931 29 6 -0.000000281 0.000000010 -0.000000788 30 6 -0.000000050 -0.000000251 -0.000001002 31 6 -0.000000026 -0.000000157 -0.000001067 32 1 0.000000022 -0.000000209 -0.000000297 33 1 0.000000285 -0.000000351 0.000000377 34 1 0.000000348 -0.000000478 0.000000407 35 1 -0.000000415 0.000000477 -0.000000571 36 1 -0.000000409 0.000000503 -0.000000474 37 1 -0.000000339 0.000000183 -0.000000920 38 1 -0.000000148 0.000000429 0.000000513 39 1 -0.000000387 0.000000915 0.000000466 40 1 0.000000077 0.000000140 0.000000622 41 1 -0.000000503 0.000001259 0.000000783 42 1 0.000000508 -0.000000385 0.000001182 43 1 0.000000412 -0.000001184 -0.000000851 44 1 0.000000127 0.000000555 0.000001707 45 1 0.000000302 -0.000000975 -0.000001126 46 1 -0.000000211 0.000000148 -0.000000486 47 1 0.000000213 -0.000000860 -0.000001237 48 1 -0.000000318 0.000000303 -0.000000651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001732 RMS 0.000000589 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 0.000000039 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 58 DE= -4.55D-12 DEPred=-7.61D-12 R= 5.98D-01 Trust test= 5.98D-01 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00140 0.00322 0.00368 0.00477 0.00542 Eigenvalues --- 0.00833 0.01007 0.01317 0.01405 0.01520 Eigenvalues --- 0.01812 0.01863 0.01903 0.02046 0.02060 Eigenvalues --- 0.02122 0.02132 0.02158 0.02164 0.02172 Eigenvalues --- 0.02177 0.02196 0.02201 0.02212 0.02223 Eigenvalues --- 0.02241 0.02244 0.02255 0.02264 0.02429 Eigenvalues --- 0.02480 0.02497 0.02533 0.02814 0.04003 Eigenvalues --- 0.04767 0.04971 0.05078 0.05489 0.05646 Eigenvalues --- 0.05679 0.05700 0.05928 0.06596 0.06711 Eigenvalues --- 0.07461 0.07979 0.08339 0.09207 0.12468 Eigenvalues --- 0.14620 0.15151 0.15792 0.15927 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16012 Eigenvalues --- 0.16014 0.16088 0.16185 0.16633 0.17050 Eigenvalues --- 0.17309 0.19504 0.20321 0.21829 0.22245 Eigenvalues --- 0.22653 0.22820 0.23387 0.23879 0.24068 Eigenvalues --- 0.24547 0.24720 0.24839 0.24994 0.25013 Eigenvalues --- 0.25189 0.25673 0.25867 0.26475 0.27376 Eigenvalues --- 0.28241 0.29051 0.29588 0.31718 0.31957 Eigenvalues --- 0.32863 0.33500 0.34232 0.34420 0.34452 Eigenvalues --- 0.34478 0.34644 0.34763 0.35065 0.35329 Eigenvalues --- 0.35347 0.35371 0.35439 0.35478 0.35543 Eigenvalues --- 0.35661 0.35897 0.35981 0.36081 0.36215 Eigenvalues --- 0.37177 0.41089 0.41791 0.42320 0.42789 Eigenvalues --- 0.42937 0.44771 0.45030 0.45378 0.45995 Eigenvalues --- 0.46494 0.46656 0.47044 0.47469 0.47746 Eigenvalues --- 0.48655 0.49112 0.49721 0.50151 0.52419 Eigenvalues --- 0.52836 0.53940 0.55154 0.56276 0.60684 Eigenvalues --- 0.64480 0.66012 1.26113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-3.02678591D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.35822 0.64178 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 -0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 -0.00000 0.00000 -0.00000 3.23879 R3 2.56084 0.00000 -0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 -0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 -0.00000 0.00000 -0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 0.00000 2.72854 R9 2.53587 0.00000 -0.00000 0.00000 -0.00000 2.53587 R10 2.44935 0.00000 -0.00000 0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 -0.00000 -0.00000 0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 -0.00000 0.00000 2.55697 R15 2.19797 0.00000 -0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 -0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 0.00000 0.00000 -0.00000 0.00000 2.83886 R21 2.06981 0.00000 0.00000 -0.00000 0.00000 2.06981 R22 2.06479 0.00000 0.00000 -0.00000 0.00000 2.06479 R23 2.05781 0.00000 0.00000 -0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 -0.00000 0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 -0.00000 0.00000 -0.00000 2.06146 R27 2.06595 0.00000 -0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 -0.00000 0.00000 0.00000 2.06574 R29 2.61837 -0.00000 -0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 -0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 -0.00000 0.00000 0.00000 2.04929 R32 2.59495 -0.00000 0.00000 -0.00000 0.00000 2.59495 R33 2.77375 -0.00000 0.00000 -0.00000 0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 0.00000 2.04808 R36 2.62288 -0.00000 -0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R38 2.04242 -0.00000 -0.00000 0.00000 -0.00000 2.04242 R39 2.04294 -0.00000 -0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 -0.00000 0.00000 2.65148 R42 2.04292 0.00000 0.00000 -0.00000 0.00000 2.04292 R43 2.61881 0.00000 -0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 -0.00000 -0.00000 0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 -0.00000 0.00000 2.61995 R46 2.05021 -0.00000 -0.00000 0.00000 -0.00000 2.05021 R47 2.65100 0.00000 0.00000 -0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 -0.00000 0.00000 2.05093 R49 2.64942 0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 0.00000 0.00000 -0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 -0.00000 0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 -0.00000 -0.00000 -0.00000 -0.00000 1.86151 A3 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A4 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 -0.00000 -0.00000 -0.00000 -0.00000 2.26832 A6 1.95702 -0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 -0.00000 -0.00000 0.00000 -0.00000 1.78985 A8 1.78952 -0.00000 0.00000 -0.00000 0.00000 1.78952 A9 1.87889 0.00000 -0.00000 0.00000 -0.00000 1.87889 A10 1.90030 0.00000 -0.00000 0.00000 -0.00000 1.90030 A11 1.93689 -0.00000 0.00000 -0.00000 0.00000 1.93689 A12 1.92264 -0.00000 -0.00000 -0.00000 -0.00000 1.92264 A13 1.90726 0.00000 0.00000 -0.00000 0.00000 1.90726 A14 1.91757 0.00000 -0.00000 0.00000 -0.00000 1.91757 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.94453 -0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 -0.00000 -0.00000 0.00000 -0.00000 1.85756 A18 1.92505 0.00000 -0.00000 -0.00000 -0.00000 1.92505 A19 1.91038 -0.00000 -0.00000 -0.00000 -0.00000 1.91038 A20 1.88471 0.00000 -0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 0.00000 0.00000 -0.00000 0.00000 1.91835 A22 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A23 1.88349 -0.00000 -0.00000 -0.00000 -0.00000 1.88349 A24 1.89623 -0.00000 -0.00000 -0.00000 -0.00000 1.89623 A25 1.95500 -0.00000 -0.00000 -0.00000 -0.00000 1.95500 A26 1.90749 0.00000 0.00000 0.00000 0.00000 1.90749 A27 2.14424 0.00000 -0.00000 -0.00000 -0.00000 2.14424 A28 2.10457 0.00000 0.00000 0.00000 0.00000 2.10457 A29 2.03435 -0.00000 0.00000 -0.00000 0.00000 2.03435 A30 1.91942 -0.00000 0.00000 -0.00000 0.00000 1.91942 A31 1.92874 0.00000 -0.00000 0.00000 -0.00000 1.92874 A32 1.92369 -0.00000 -0.00000 -0.00000 -0.00000 1.92369 A33 1.89949 0.00000 -0.00000 0.00000 -0.00000 1.89949 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89485 0.00000 0.00000 -0.00000 0.00000 1.89485 A36 1.98367 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.351490D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664395 2.622772 2 9 0 -3.555852 -0.969121 1.768342 3 9 0 -6.961813 -0.892987 -1.449279 4 8 0 -0.770954 0.251585 -1.224668 5 7 0 -2.109157 1.983785 0.749133 6 7 0 1.548943 -1.080076 0.259552 7 7 0 -1.832913 2.689714 -0.368508 8 7 0 -3.694805 3.487539 0.625633 9 7 0 8.590526 0.980013 -1.725798 10 6 0 -1.492860 -0.226086 -0.115078 11 6 0 -0.877929 -1.596630 0.293747 12 6 0 -1.355125 0.789133 1.047522 13 6 0 -2.971501 -0.419451 -0.464912 14 6 0 -0.803470 -2.546288 -0.903087 15 6 0 0.481906 -1.425986 0.908982 16 6 0 -3.932427 -0.776903 0.480849 17 6 0 -3.422348 -0.231635 -1.772448 18 6 0 2.645810 -0.977210 1.082637 19 6 0 -5.275403 -0.941791 0.182414 20 6 0 -4.759812 -0.387380 -2.124193 21 6 0 -3.227278 2.461616 1.316798 22 6 0 2.399121 -1.256209 2.404363 23 6 0 -5.667105 -0.739847 -1.134725 24 6 0 3.931033 -0.573823 0.499594 25 6 0 -2.812038 3.580253 -0.395631 26 6 0 5.129833 -0.655503 1.223744 27 6 0 3.964118 -0.089694 -0.816928 28 6 0 6.329470 -0.255700 0.656720 29 6 0 5.158980 0.311330 -1.394545 30 6 0 6.349579 0.232054 -0.658451 31 6 0 7.584878 0.644234 -1.247506 32 1 0 -1.542634 -2.019848 1.054491 33 1 0 -0.300447 1.052196 1.158481 34 1 0 -1.726032 0.385134 1.988276 35 1 0 -0.126065 -2.143107 -1.657131 36 1 0 -1.792349 -2.676712 -1.350643 37 1 0 -0.432896 -3.524762 -0.586501 38 1 0 -0.969626 1.204754 -1.298572 39 1 0 -2.689634 0.037779 -2.525144 40 1 0 -5.988798 -1.215289 0.951100 41 1 0 -5.101279 -0.239697 -3.142955 42 1 0 -3.649753 2.040217 2.217950 43 1 0 3.081136 -1.233110 3.242842 44 1 0 -2.880751 4.322618 -1.178497 45 1 0 5.131372 -1.047086 2.236255 46 1 0 3.035134 -0.032045 -1.374353 47 1 0 7.254510 -0.322926 1.220343 48 1 0 5.179369 0.688163 -2.412210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443494 0.000000 3 F 8.753987 4.686091 0.000000 4 O 4.558929 4.266601 6.299780 0.000000 5 N 4.998843 3.442582 6.054511 2.947405 0.000000 6 N 2.562470 5.324255 8.682630 3.059109 4.796731 7 N 5.879792 4.574027 6.348971 2.793786 1.350469 8 N 7.090684 4.602924 5.845306 4.737501 2.188791 9 N 9.348450 12.788379 15.667158 9.403141 11.027968 10 C 3.819712 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120812 6.367644 2.394353 3.813486 12 C 3.595591 2.907617 6.363843 2.406878 1.443882 13 C 4.992526 2.372978 4.137125 2.422793 2.827205 14 C 3.952136 4.147240 6.399760 2.816481 4.995620 15 C 1.750776 4.153398 7.826522 2.989376 4.285523 16 C 5.224043 1.355136 3.593891 3.736507 3.319291 17 C 6.226584 3.619240 3.615195 2.750174 3.604293 18 C 2.538183 6.239460 9.936001 4.302077 5.611455 19 C 6.539888 2.339395 2.347080 4.867657 4.348020 20 C 7.383138 4.115795 2.357955 4.138648 4.572133 21 C 5.877057 3.475890 5.731605 4.168551 1.341924 22 C 1.713894 5.995719 10.129638 5.049028 5.793265 23 C 7.492605 3.596909 1.341143 4.996330 4.860667 24 C 3.977811 7.603909 11.070414 5.075732 6.564109 25 C 7.021225 5.092430 6.191985 3.991661 2.086440 26 C 4.708228 8.708390 12.385853 6.452660 7.719720 27 C 4.964738 8.000435 10.973655 4.764833 6.605796 28 C 6.082118 9.973178 13.472178 7.362947 8.731224 29 C 6.284173 9.359044 12.180599 5.932668 7.760044 30 C 6.762408 10.268871 13.382237 7.143036 8.752146 31 C 8.187731 11.653931 14.629080 8.365083 9.987756 32 H 2.799488 2.380474 6.075046 3.308997 4.055030 33 H 3.259634 3.880118 7.413363 2.557685 2.075297 34 H 3.275456 2.287055 6.392479 3.354552 2.058628 35 H 4.394583 4.987539 6.952226 2.517431 5.172427 36 H 4.823995 3.969115 5.469439 3.103874 5.121490 37 H 3.893214 4.672198 7.092065 3.844780 5.910826 38 H 5.153873 4.562922 6.350554 0.976455 2.469518 39 H 6.420450 4.494241 4.502813 2.327720 3.852893 40 H 6.956524 2.578315 2.610068 5.840512 5.032542 41 H 8.336568 5.200119 2.599406 4.761606 5.389342 42 H 5.765108 3.044188 5.746478 4.830974 2.129329 43 H 2.451460 6.803929 11.090199 6.082891 6.595919 44 H 7.966717 6.094433 6.628041 4.585486 3.127499 45 H 4.442548 8.700166 12.643261 6.964337 7.988929 46 H 4.885517 7.361775 10.034231 3.819576 5.919163 47 H 6.788877 10.843514 14.476038 8.409293 9.655113 48 H 7.107342 9.824850 12.281513 6.083354 8.049555 6 7 8 9 10 6 N 0.000000 7 N 5.103207 0.000000 8 N 6.963764 2.256432 0.000000 9 N 7.600624 10.649573 12.757205 0.000000 10 C 3.181542 2.946482 4.380437 10.282207 0.000000 11 C 2.481472 4.441095 5.821830 10.018448 1.556813 12 C 3.542379 2.417774 3.596316 10.326845 1.549607 13 C 4.625547 3.312490 4.120319 11.714470 1.531715 14 C 3.005886 5.362951 6.863226 10.067711 2.545497 15 C 1.296140 4.891764 6.455070 8.858929 2.527482 16 C 5.494206 4.140870 4.273510 12.836682 2.570995 17 C 5.437151 3.609936 4.433653 12.073915 2.543586 18 C 1.375197 5.967504 7.768284 6.859861 4.373477 19 C 6.826182 5.034092 4.723737 14.127937 3.861135 20 C 6.779561 4.595398 4.869371 13.426095 3.838689 21 C 6.039341 2.199213 1.322424 12.292804 3.504600 22 C 2.313880 6.416325 7.924831 7.771256 4.749342 23 C 7.357384 5.200962 4.985942 14.373146 4.327580 24 C 2.447093 6.680370 8.640831 5.392370 5.469676 25 C 6.416080 1.323813 1.353091 11.770687 4.038212 26 C 3.732653 7.887051 9.767127 4.832299 6.770296 27 C 2.823603 6.444514 8.575353 4.834664 5.503618 28 C 4.867318 8.737909 10.700416 3.509381 7.860369 29 C 4.207662 7.456274 9.620756 3.511748 6.795059 30 C 5.060684 8.548528 10.636574 2.592396 7.874579 31 C 6.455771 9.677365 11.782372 1.163117 9.189406 32 H 3.327603 4.928403 5.928496 10.927493 2.141950 33 H 2.962246 2.713229 4.211471 9.347389 2.162824 34 H 3.982560 3.298021 3.918900 10.980874 2.202739 35 H 2.758507 5.284888 7.046353 9.259458 2.814432 36 H 4.038094 5.455709 6.747073 11.014376 2.760775 37 H 3.258830 6.373953 7.828261 10.149539 3.496716 38 H 3.740506 1.953303 4.042311 9.572332 1.929180 39 H 5.193232 3.523892 4.778976 11.347633 2.703758 40 H 7.570605 5.853358 5.242606 14.984720 4.725327 41 H 7.517229 5.192420 5.483859 13.818884 4.710510 42 H 6.371655 3.226844 2.152265 12.903550 3.902735 43 H 3.357239 7.251088 8.663007 7.742008 5.762913 44 H 7.132971 2.102480 2.148238 11.960884 4.873172 45 H 4.091729 8.321642 10.052777 5.636732 7.076953 46 H 2.444745 5.667237 7.853630 5.657752 4.703845 47 H 5.835229 9.704725 11.608653 3.487455 8.849249 48 H 4.842001 7.573309 9.788563 3.491752 7.115568 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851802 4.482293 17 C 3.550554 3.642473 1.395775 3.601656 4.884644 18 C 3.663709 4.373635 5.853220 4.278158 2.216762 19 C 4.447357 4.371851 2.449456 4.873490 5.823140 20 C 4.730511 4.799568 2.439733 4.669543 6.144466 21 C 4.799525 2.524810 3.397126 5.990146 5.388675 22 C 3.912754 4.485399 6.146257 4.781225 2.437355 23 C 5.070583 5.068841 2.795994 5.193441 6.515970 24 C 4.920836 5.486469 6.971304 5.317297 3.576346 25 C 5.569213 3.463472 4.003481 6.467330 6.133067 26 C 6.151733 6.646255 8.278822 6.580468 4.721857 27 C 5.191327 5.704635 6.952371 5.363969 4.109773 28 C 7.340058 7.765141 9.369789 7.652361 5.968853 29 C 6.552474 6.973203 8.216020 6.630107 5.495409 30 C 7.515826 7.910951 9.345825 7.677573 6.295675 31 C 8.889096 9.231024 10.638656 8.981226 7.706390 32 H 1.095297 2.815240 2.628976 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741915 1.088946 2.866476 4.219519 3.052871 35 H 2.160986 4.174179 3.533961 1.090877 2.732916 36 H 2.169506 4.237268 2.696320 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709342 3.775491 3.728409 39 H 3.728231 3.887080 2.129099 3.586932 4.898418 40 H 5.167061 5.049547 3.426738 5.665439 6.474271 41 H 5.611494 5.714215 3.426394 5.367358 6.999816 42 H 4.961070 2.863639 3.702397 6.235241 5.549646 43 H 4.950102 5.346897 7.144501 5.831237 3.498585 44 H 6.419991 4.446146 4.796317 7.181422 6.979361 45 H 6.339325 6.845395 8.564274 6.879348 4.850026 46 H 4.532389 5.080767 6.087432 4.612850 3.698062 47 H 8.283566 8.682877 10.364396 8.624577 6.868904 48 H 7.016647 7.394563 8.453133 6.966597 6.129119 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608742 6.747587 0.000000 19 C 1.385581 2.785608 7.972281 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418195 4.103059 6.809810 4.130959 4.722908 22 C 6.634617 7.237748 1.373191 7.995888 8.515456 23 C 2.370772 2.388284 8.606833 1.388909 1.387969 24 C 7.866104 7.703991 1.467808 9.219244 9.080188 25 C 4.583481 4.098609 7.262496 5.181813 4.745931 26 C 9.093469 9.071749 2.508740 10.461131 10.444407 27 C 8.031930 7.449366 2.476685 9.332389 8.826353 28 C 10.276630 10.049846 3.777742 11.634808 11.433416 29 C 9.346392 8.606789 3.756700 10.627015 9.970106 30 C 10.394020 9.846144 4.267507 11.714314 11.222774 31 C 11.732653 11.054489 5.696757 13.036371 12.418703 32 H 2.754104 3.837005 4.316357 3.981996 4.808245 33 H 4.122629 4.470440 3.578361 5.447832 5.721386 34 H 2.913906 4.171443 4.667886 4.197607 5.168462 35 H 4.574480 3.812152 4.068038 5.598461 4.977182 36 H 3.397583 2.968706 5.339139 4.182329 3.826912 37 H 4.575662 4.603040 4.330643 5.541917 5.561463 38 H 3.983904 2.881600 4.847937 5.033954 4.193096 39 H 3.353242 1.084438 6.520218 3.869965 2.151084 40 H 2.154526 3.869361 8.638891 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321685 4.597424 7.073041 3.959611 5.097025 43 H 7.551609 8.273535 2.218441 8.904090 9.539433 44 H 5.464848 4.624643 7.983970 5.941417 5.158419 45 H 9.236174 9.481603 2.741120 10.608031 10.829785 46 H 7.248689 6.472820 2.661148 8.503892 7.838987 47 H 11.220540 11.088752 4.656948 12.588050 12.471327 48 H 9.671661 8.674379 4.626699 10.894543 10.001353 21 22 23 24 25 21 C 0.000000 22 C 6.830914 0.000000 23 C 4.712970 8.823592 0.000000 24 C 7.818128 2.537823 9.737700 0.000000 25 C 2.087147 7.641171 5.230767 7.970369 0.000000 26 C 8.920000 3.035044 11.051848 1.402920 9.145344 27 C 7.923266 3.766521 9.658372 1.403105 7.717661 28 C 9.957457 4.416211 12.139254 2.424540 9.969411 29 C 9.072179 4.950323 10.880101 2.424688 8.672993 30 C 10.029394 5.215542 12.065327 2.799977 9.757803 31 C 11.259718 6.621171 13.324543 4.229256 10.837054 32 H 4.794826 4.235885 4.841728 5.688578 5.922446 33 H 3.252364 3.764123 6.105016 4.580774 3.887727 34 H 2.648849 4.459150 5.152745 5.927744 4.131731 35 H 6.298036 4.864040 5.739788 4.855323 6.446913 36 H 5.964619 5.803991 4.337257 6.372018 6.411038 37 H 6.875161 4.702330 5.954263 5.378802 7.495197 38 H 3.676528 5.578218 5.086711 5.514816 3.138914 39 H 4.574338 7.202073 3.376877 7.304541 4.135085 40 H 4.612956 8.512980 2.163377 9.950798 5.907851 41 H 5.540610 9.384136 2.145529 9.744868 5.232631 42 H 1.080805 6.891302 4.799885 8.200869 3.147107 43 H 7.560207 1.081076 9.794801 2.946590 8.434242 44 H 3.132076 8.475685 5.778774 8.555204 1.081067 45 H 9.111719 2.745395 11.316581 2.163512 9.562262 46 H 7.257992 4.022658 8.734264 2.146587 6.942335 47 H 10.845776 5.084065 13.141092 3.409975 10.917031 48 H 9.366021 5.891496 11.014407 3.410213 8.734607 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812627 6.127969 8.077156 7.506250 8.384047 33 H 5.692841 4.836597 6.776294 6.072246 6.942386 34 H 6.976411 6.361795 8.189922 7.671526 8.499652 35 H 6.175505 4.653176 7.112675 5.833088 6.969413 36 H 7.656980 6.333595 8.709463 7.566458 8.673582 37 H 6.515641 5.584488 7.613275 6.829173 7.753760 38 H 6.857553 5.123417 7.696291 6.194128 7.411252 39 H 8.699359 6.870711 9.568418 7.934344 9.231990 40 H 11.136052 10.171206 12.359094 11.493719 12.526811 41 H 11.131783 9.360252 12.045738 10.422738 11.726783 42 H 9.237774 8.468650 10.358261 9.676412 10.560765 43 H 2.933862 4.309152 4.265564 5.311129 5.296179 44 H 9.732518 8.151777 10.447832 8.987457 10.109508 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254305 3.315312 0.000000 34 H 9.860550 2.586412 1.779276 0.000000 35 H 8.209489 3.061822 4.262399 4.716025 0.000000 36 H 9.948452 2.505693 4.735633 4.530748 1.776280 37 H 9.061023 2.487798 4.900106 4.856847 1.774644 38 H 8.572999 4.032778 2.551114 3.470922 3.471071 39 H 10.371390 4.285233 4.506256 4.628191 3.475859 40 H 13.875748 4.519556 6.127139 4.669933 6.483468 41 H 12.857395 5.783722 6.574140 6.173511 5.530225 42 H 11.839555 4.719927 3.649179 2.548088 6.703196 43 H 6.631089 5.175624 4.582825 5.225085 5.926548 44 H 11.093451 6.855921 4.776515 5.183204 7.044359 45 H 4.584413 6.847276 5.922267 7.009760 6.633277 46 H 4.601479 5.550369 4.326306 5.843801 3.811788 47 H 2.671109 8.960847 7.679333 9.041084 8.128088 48 H 2.673001 8.033471 6.550628 8.193940 6.060847 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968042 4.812841 0.000000 39 H 3.090798 4.641433 2.413449 0.000000 40 H 5.004394 6.210148 6.009137 4.953679 0.000000 41 H 4.483351 6.254671 4.749604 2.504938 4.301250 42 H 6.199534 7.012995 4.499668 5.237226 4.204089 43 H 6.850908 5.680136 6.555631 8.257518 9.355004 44 H 7.085539 8.241591 3.658947 4.495535 6.698026 45 H 7.966143 6.713263 7.401889 9.220412 11.195451 46 H 5.504490 4.984677 4.192078 5.839706 9.393570 47 H 9.695150 8.521305 8.735854 10.632252 13.276069 48 H 7.813716 7.251169 6.270342 7.896642 11.817907 41 42 43 44 45 41 H 0.000000 42 H 6.003685 0.000000 43 H 10.426753 7.554464 0.000000 44 H 5.441006 4.163721 9.271378 0.000000 45 H 11.588569 9.308057 2.291570 10.231733 0.000000 46 H 8.329003 7.866805 4.771075 7.348411 4.296628 47 H 13.103847 11.201902 4.726096 11.404342 2.462559 48 H 10.348267 10.060806 6.330362 8.927309 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3651195674 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3107756485 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 556. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1350 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 556. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 1461 484. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 3 cycles NFock= 3 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 0.000000285 -0.000000823 -0.000000625 2 9 0.000000216 -0.000000263 0.000000256 3 9 -0.000000332 0.000000896 0.000000872 4 8 -0.000000167 0.000000413 0.000000229 5 7 0.000000303 -0.000000098 0.000000903 6 7 -0.000000048 -0.000000197 -0.000000510 7 7 0.000000142 0.000000196 0.000001138 8 7 0.000000395 0.000000102 0.000001567 9 7 -0.000000225 -0.000000134 -0.000001078 10 6 -0.000000046 0.000000099 0.000000185 11 6 -0.000000051 -0.000000006 -0.000000255 12 6 0.000000244 -0.000000205 0.000000473 13 6 -0.000000163 0.000000322 0.000000376 14 6 -0.000000313 0.000000297 -0.000000589 15 6 0.000000040 -0.000000327 -0.000000475 16 6 0.000000095 0.000000140 0.000000409 17 6 -0.000000230 0.000000735 0.000000588 18 6 0.000000162 -0.000000495 -0.000000730 19 6 0.000000024 0.000000307 0.000000650 20 6 -0.000000336 0.000000948 0.000000634 21 6 0.000000417 -0.000000163 0.000001241 22 6 0.000000325 -0.000000877 -0.000000749 23 6 -0.000000247 0.000000712 0.000000731 24 6 -0.000000014 -0.000000443 -0.000000814 25 6 0.000000126 0.000000319 0.000001542 26 6 0.000000131 -0.000000744 -0.000000992 27 6 -0.000000132 -0.000000064 -0.000000629 28 6 0.000000123 -0.000000678 -0.000001018 29 6 -0.000000294 0.000000020 -0.000000754 30 6 -0.000000144 -0.000000292 -0.000000924 31 6 0.000000053 -0.000000130 -0.000001115 32 1 0.000000053 -0.000000196 -0.000000336 33 1 0.000000264 -0.000000329 0.000000372 34 1 0.000000366 -0.000000452 0.000000389 35 1 -0.000000415 0.000000468 -0.000000581 36 1 -0.000000390 0.000000501 -0.000000470 37 1 -0.000000336 0.000000185 -0.000000934 38 1 -0.000000112 0.000000424 0.000000508 39 1 -0.000000406 0.000000908 0.000000456 40 1 0.000000064 0.000000138 0.000000629 41 1 -0.000000524 0.000001258 0.000000758 42 1 0.000000512 -0.000000402 0.000001202 43 1 0.000000466 -0.000001172 -0.000000808 44 1 0.000000138 0.000000522 0.000001732 45 1 0.000000300 -0.000001030 -0.000001097 46 1 -0.000000206 0.000000170 -0.000000477 47 1 0.000000209 -0.000000884 -0.000001244 48 1 -0.000000318 0.000000325 -0.000000637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001732 RMS 0.000000589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000021 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 59 DE= -1.18D-11 DEPred=-1.35D-11 R= 8.75D-01 Trust test= 8.75D-01 RLast= 5.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00168 0.00303 0.00369 0.00471 0.00544 Eigenvalues --- 0.00839 0.01007 0.01298 0.01400 0.01520 Eigenvalues --- 0.01813 0.01863 0.01903 0.02046 0.02060 Eigenvalues --- 0.02122 0.02132 0.02158 0.02163 0.02172 Eigenvalues --- 0.02177 0.02196 0.02201 0.02212 0.02223 Eigenvalues --- 0.02241 0.02244 0.02255 0.02264 0.02424 Eigenvalues --- 0.02472 0.02502 0.02528 0.02815 0.04002 Eigenvalues --- 0.04756 0.04970 0.05065 0.05471 0.05645 Eigenvalues --- 0.05675 0.05700 0.05912 0.06589 0.06718 Eigenvalues --- 0.07453 0.07984 0.08330 0.09210 0.12459 Eigenvalues --- 0.14612 0.15117 0.15789 0.15919 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16013 Eigenvalues --- 0.16014 0.16087 0.16181 0.16635 0.17044 Eigenvalues --- 0.17303 0.19512 0.20297 0.21815 0.22239 Eigenvalues --- 0.22660 0.22813 0.23384 0.23886 0.24057 Eigenvalues --- 0.24542 0.24687 0.24840 0.24994 0.25012 Eigenvalues --- 0.25180 0.25662 0.25866 0.26475 0.27376 Eigenvalues --- 0.28240 0.29028 0.29589 0.31698 0.31954 Eigenvalues --- 0.32845 0.33501 0.34246 0.34422 0.34453 Eigenvalues --- 0.34478 0.34645 0.34759 0.35065 0.35330 Eigenvalues --- 0.35346 0.35371 0.35438 0.35478 0.35543 Eigenvalues --- 0.35664 0.35900 0.35974 0.36068 0.36206 Eigenvalues --- 0.37175 0.41135 0.41805 0.42315 0.42743 Eigenvalues --- 0.42924 0.44709 0.44963 0.45375 0.45991 Eigenvalues --- 0.46487 0.46670 0.47034 0.47471 0.47736 Eigenvalues --- 0.48632 0.49137 0.49706 0.50136 0.52423 Eigenvalues --- 0.52808 0.53905 0.55133 0.56284 0.60668 Eigenvalues --- 0.64479 0.66008 1.26117 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-3.02580628D-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= 1.68121355D-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 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 -0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59495 0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 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0.00000 1.86151 A3 2.09059 0.00000 0.00000 -0.00000 -0.00000 2.09059 A4 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 -0.00000 0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 0.00000 0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 -0.00000 0.00000 -0.00000 -0.00000 1.90030 A11 1.93689 0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 -0.00000 -0.00000 1.92264 A13 1.90726 -0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 -0.00000 0.00000 -0.00000 -0.00000 1.92505 A19 1.91038 0.00000 0.00000 -0.00000 -0.00000 1.91038 A20 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88470 A21 1.91835 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.706345D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748935 -1.664397 2.622773 2 9 0 -3.555852 -0.969119 1.768343 3 9 0 -6.961814 -0.892987 -1.449277 4 8 0 -0.770954 0.251582 -1.224669 5 7 0 -2.109155 1.983786 0.749130 6 7 0 1.548942 -1.080076 0.259553 7 7 0 -1.832909 2.689713 -0.368512 8 7 0 -3.694802 3.487540 0.625628 9 7 0 8.590524 0.980020 -1.725797 10 6 0 -1.492860 -0.226088 -0.115078 11 6 0 -0.877930 -1.596631 0.293748 12 6 0 -1.355124 0.789133 1.047521 13 6 0 -2.971501 -0.419452 -0.464912 14 6 0 -0.803471 -2.546291 -0.903085 15 6 0 0.481906 -1.425987 0.908983 16 6 0 -3.932427 -0.776902 0.480850 17 6 0 -3.422349 -0.231637 -1.772447 18 6 0 2.645809 -0.977211 1.082638 19 6 0 -5.275403 -0.941790 0.182415 20 6 0 -4.759813 -0.387382 -2.124192 21 6 0 -3.227276 2.461619 1.316793 22 6 0 2.399121 -1.256211 2.404363 23 6 0 -5.667105 -0.739847 -1.134724 24 6 0 3.931032 -0.573823 0.499594 25 6 0 -2.812034 3.580252 -0.395636 26 6 0 5.129833 -0.655512 1.223741 27 6 0 3.964115 -0.089684 -0.816924 28 6 0 6.329471 -0.255708 0.656718 29 6 0 5.158977 0.311341 -1.394541 30 6 0 6.349577 0.232058 -0.658450 31 6 0 7.584876 0.644240 -1.247505 32 1 0 -1.542634 -2.019847 1.054493 33 1 0 -0.300446 1.052195 1.158479 34 1 0 -1.726031 0.385136 1.988275 35 1 0 -0.126066 -2.143111 -1.657129 36 1 0 -1.792350 -2.676714 -1.350640 37 1 0 -0.432897 -3.524764 -0.586497 38 1 0 -0.969625 1.204751 -1.298574 39 1 0 -2.689634 0.037775 -2.525144 40 1 0 -5.988798 -1.215287 0.951102 41 1 0 -5.101279 -0.239699 -3.142954 42 1 0 -3.649751 2.040220 2.217946 43 1 0 3.081137 -1.233112 3.242842 44 1 0 -2.880746 4.322617 -1.178503 45 1 0 5.131374 -1.047103 2.236249 46 1 0 3.035130 -0.032029 -1.374346 47 1 0 7.254511 -0.322940 1.220338 48 1 0 5.179364 0.688183 -2.412202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443495 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558930 4.266601 6.299780 0.000000 5 N 4.998845 3.442583 6.054512 2.947405 0.000000 6 N 2.562470 5.324254 8.682630 3.059108 4.796729 7 N 5.879794 4.574028 6.348973 2.793786 1.350469 8 N 7.090687 4.602925 5.845307 4.737501 2.188791 9 N 9.348450 12.788378 15.667158 9.403139 11.027962 10 C 3.819713 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120812 6.367644 2.394353 3.813486 12 C 3.595594 2.907617 6.363843 2.406878 1.443882 13 C 4.992527 2.372978 4.137125 2.422793 2.827206 14 C 3.952135 4.147239 6.399760 2.816480 4.995620 15 C 1.750776 4.153398 7.826522 2.989376 4.285523 16 C 5.224043 1.355136 3.593891 3.736507 3.319291 17 C 6.226585 3.619240 3.615195 2.750173 3.604293 18 C 2.538183 6.239460 9.936000 4.302077 5.611454 19 C 6.539889 2.339395 2.347080 4.867657 4.348021 20 C 7.383139 4.115794 2.357955 4.138648 4.572133 21 C 5.877060 3.475891 5.731605 4.168550 1.341924 22 C 1.713894 5.995719 10.129638 5.049028 5.793266 23 C 7.492606 3.596909 1.341144 4.996330 4.860668 24 C 3.977811 7.603908 11.070414 5.075732 6.564106 25 C 7.021228 5.092431 6.191987 3.991660 2.086440 26 C 4.708228 8.708390 12.385853 6.452660 7.719722 27 C 4.964737 8.000432 10.973654 4.764829 6.605786 28 C 6.082118 9.973177 13.472178 7.362947 8.731224 29 C 6.284172 9.359041 12.180598 5.932665 7.760034 30 C 6.762408 10.268869 13.382237 7.143035 8.752142 31 C 8.187731 11.653930 14.629079 8.365082 9.987751 32 H 2.799488 2.380474 6.075046 3.308997 4.055031 33 H 3.259637 3.880118 7.413363 2.557685 2.075297 34 H 3.275459 2.287055 6.392479 3.354552 2.058627 35 H 4.394582 4.987539 6.952227 2.517430 5.172427 36 H 4.823994 3.969115 5.469439 3.103874 5.121490 37 H 3.893212 4.672198 7.092066 3.844780 5.910826 38 H 5.153874 4.562922 6.350555 0.976455 2.469517 39 H 6.420451 4.494241 4.502813 2.327720 3.852893 40 H 6.956524 2.578315 2.610068 5.840512 5.032543 41 H 8.336568 5.200119 2.599406 4.761606 5.389342 42 H 5.765111 3.044189 5.746477 4.830973 2.129329 43 H 2.451461 6.803929 11.090199 6.082892 6.595920 44 H 7.966719 6.094435 6.628043 4.585486 3.127499 45 H 4.442548 8.700168 12.643261 6.964339 7.988935 46 H 4.885517 7.361771 10.034229 3.819570 5.919149 47 H 6.788878 10.843515 14.476039 8.409294 9.655116 48 H 7.107342 9.824846 12.281511 6.083350 8.049542 6 7 8 9 10 6 N 0.000000 7 N 5.103205 0.000000 8 N 6.963762 2.256432 0.000000 9 N 7.600624 10.649565 12.757198 0.000000 10 C 3.181541 2.946482 4.380437 10.282206 0.000000 11 C 2.481472 4.441095 5.821830 10.018449 1.556813 12 C 3.542377 2.417774 3.596316 10.326841 1.549607 13 C 4.625546 3.312491 4.120319 11.714469 1.531715 14 C 3.005887 5.362952 6.863226 10.067714 2.545497 15 C 1.296140 4.891764 6.455070 8.858929 2.527481 16 C 5.494205 4.140871 4.273511 12.836681 2.570995 17 C 5.437150 3.609937 4.433653 12.073914 2.543586 18 C 1.375197 5.967503 7.768282 6.859861 4.373476 19 C 6.826181 5.034094 4.723738 14.127935 3.861135 20 C 6.779561 4.595399 4.869371 13.426094 3.838689 21 C 6.039339 2.199213 1.322424 12.292798 3.504600 22 C 2.313880 6.416326 7.924833 7.771256 4.749343 23 C 7.357384 5.200963 4.985942 14.373145 4.327580 24 C 2.447093 6.680367 8.640828 5.392371 5.469675 25 C 6.416077 1.323813 1.353091 11.770678 4.038212 26 C 3.732653 7.887052 9.767129 4.832300 6.770296 27 C 2.823604 6.444503 8.575343 4.834664 5.503615 28 C 4.867318 8.737909 10.700416 3.509382 7.860369 29 C 4.207662 7.456263 9.620744 3.511749 6.795056 30 C 5.060684 8.548522 10.636568 2.592396 7.874578 31 C 6.455772 9.677359 11.782365 1.163117 9.189404 32 H 3.327603 4.928404 5.928496 10.927493 2.141950 33 H 2.962243 2.713229 4.211471 9.347385 2.162824 34 H 3.982559 3.298021 3.918900 10.980871 2.202739 35 H 2.758507 5.284888 7.046353 9.259461 2.814432 36 H 4.038094 5.455709 6.747073 11.014378 2.760775 37 H 3.258831 6.373953 7.828262 10.149542 3.496716 38 H 3.740504 1.953303 4.042310 9.572328 1.929180 39 H 5.193232 3.523892 4.778975 11.347632 2.703758 40 H 7.570604 5.853360 5.242607 14.984719 4.725327 41 H 7.517229 5.192420 5.483858 13.818883 4.710510 42 H 6.371653 3.226844 2.152265 12.903545 3.902734 43 H 3.357239 7.251089 8.663008 7.742007 5.762914 44 H 7.132968 2.102480 2.148238 11.960875 4.873173 45 H 4.091728 8.321648 10.052785 5.636732 7.076955 46 H 2.444746 5.667221 7.853614 5.657752 4.703840 47 H 5.835228 9.704728 11.608656 3.487455 8.849250 48 H 4.842002 7.573294 9.788546 3.491752 7.115564 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851802 4.482292 17 C 3.550554 3.642473 1.395775 3.601657 4.884644 18 C 3.663709 4.373634 5.853220 4.278158 2.216762 19 C 4.447356 4.371852 2.449455 4.873490 5.823139 20 C 4.730511 4.799568 2.439733 4.669543 6.144466 21 C 4.799525 2.524810 3.397126 5.990145 5.388675 22 C 3.912754 4.485400 6.146258 4.781225 2.437355 23 C 5.070583 5.068841 2.795994 5.193442 6.515970 24 C 4.920836 5.486467 6.971303 5.317298 3.576346 25 C 5.569213 3.463472 4.003482 6.467330 6.133067 26 C 6.151732 6.646257 8.278822 6.580466 4.721857 27 C 5.191327 5.704628 6.952369 5.363974 4.109774 28 C 7.340058 7.765141 9.369789 7.652360 5.968853 29 C 6.552475 6.973196 8.216017 6.630111 5.495410 30 C 7.515826 7.910948 9.345824 7.677575 6.295675 31 C 8.889097 9.231021 10.638655 8.981229 7.706391 32 H 1.095297 2.815241 2.628976 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741915 1.088946 2.866476 4.219519 3.052872 35 H 2.160986 4.174179 3.533961 1.090877 2.732916 36 H 2.169506 4.237268 2.696320 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709343 3.775491 3.728409 39 H 3.728231 3.887080 2.129099 3.586933 4.898418 40 H 5.167060 5.049547 3.426738 5.665439 6.474271 41 H 5.611494 5.714215 3.426394 5.367358 6.999817 42 H 4.961070 2.863639 3.702397 6.235241 5.549646 43 H 4.950102 5.346898 7.144502 5.831237 3.498585 44 H 6.419992 4.446146 4.796318 7.181422 6.979361 45 H 6.339324 6.845400 8.564275 6.879344 4.850025 46 H 4.532390 5.080756 6.087429 4.612858 3.698063 47 H 8.283566 8.682880 10.364396 8.624575 6.868904 48 H 7.016648 7.394553 8.453130 6.966604 6.129119 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608742 6.747587 0.000000 19 C 1.385581 2.785608 7.972280 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418195 4.103059 6.809810 4.130960 4.722907 22 C 6.634617 7.237748 1.373191 7.995888 8.515457 23 C 2.370772 2.388284 8.606833 1.388909 1.387969 24 C 7.866103 7.703991 1.467808 9.219243 9.080187 25 C 4.583482 4.098609 7.262494 5.181814 4.745931 26 C 9.093469 9.071749 2.508740 10.461131 10.444407 27 C 8.031928 7.449364 2.476685 9.332387 8.826352 28 C 10.276630 10.049846 3.777742 11.634808 11.433416 29 C 9.346389 8.606787 3.756700 10.627013 9.970105 30 C 10.394018 9.846143 4.267507 11.714313 11.222774 31 C 11.732652 11.054488 5.696757 13.036369 12.418702 32 H 2.754104 3.837005 4.316357 3.981996 4.808245 33 H 4.122629 4.470440 3.578360 5.447832 5.721386 34 H 2.913906 4.171443 4.667886 4.197607 5.168462 35 H 4.574479 3.812153 4.068038 5.598461 4.977182 36 H 3.397583 2.968706 5.339139 4.182329 3.826913 37 H 4.575662 4.603040 4.330643 5.541917 5.561463 38 H 3.983905 2.881600 4.847937 5.033954 4.193096 39 H 3.353242 1.084438 6.520218 3.869965 2.151084 40 H 2.154526 3.869361 8.638891 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321685 4.597422 7.073040 3.959611 5.097024 43 H 7.551609 8.273536 2.218441 8.904091 9.539434 44 H 5.464850 4.624644 7.983968 5.941419 5.158421 45 H 9.236175 9.481603 2.741120 10.608032 10.829786 46 H 7.248686 6.472817 2.661148 8.503889 7.838985 47 H 11.220540 11.088753 4.656948 12.588050 12.471328 48 H 9.671658 8.674377 4.626699 10.894540 10.001351 21 22 23 24 25 21 C 0.000000 22 C 6.830916 0.000000 23 C 4.712970 8.823592 0.000000 24 C 7.818126 2.537823 9.737700 0.000000 25 C 2.087147 7.641172 5.230768 7.970365 0.000000 26 C 8.920002 3.035045 11.051848 1.402920 9.145345 27 C 7.923257 3.766521 9.658370 1.403105 7.717650 28 C 9.957458 4.416211 12.139254 2.424540 9.969411 29 C 9.072170 4.950323 10.880099 2.424688 8.672981 30 C 10.029389 5.215541 12.065326 2.799977 9.757797 31 C 11.259712 6.621171 13.324542 4.229256 10.837047 32 H 4.794826 4.235885 4.841728 5.688578 5.922446 33 H 3.252364 3.764124 6.105016 4.580772 3.887727 34 H 2.648849 4.459151 5.152745 5.927743 4.131731 35 H 6.298035 4.864039 5.739788 4.855324 6.446912 36 H 5.964619 5.803991 4.337257 6.372019 6.411039 37 H 6.875161 4.702329 5.954263 5.378803 7.495197 38 H 3.676527 5.578219 5.086711 5.514814 3.138913 39 H 4.574337 7.202074 3.376877 7.304541 4.135085 40 H 4.612957 8.512980 2.163377 9.950797 5.907853 41 H 5.540609 9.384137 2.145529 9.744868 5.232631 42 H 1.080805 6.891304 4.799884 8.200868 3.147107 43 H 7.560209 1.081076 9.794801 2.946590 8.434244 44 H 3.132076 8.475686 5.778776 8.555201 1.081067 45 H 9.111726 2.745395 11.316582 2.163512 9.562268 46 H 7.257978 4.022657 8.734262 2.146587 6.942318 47 H 10.845779 5.084066 13.141092 3.409975 10.917033 48 H 9.366007 5.891496 11.014405 3.410213 8.734589 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791790 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812626 6.127970 8.077156 7.506251 8.384047 33 H 5.692843 4.836588 6.776295 6.072238 6.942382 34 H 6.976413 6.361789 8.189923 7.671520 8.499649 35 H 6.175503 4.653181 7.112674 5.833093 6.969415 36 H 7.656978 6.333598 8.709462 7.566462 8.673584 37 H 6.515638 5.584495 7.613273 6.829180 7.753763 38 H 6.857553 5.123411 7.696291 6.194122 7.411249 39 H 8.699360 6.870709 9.568418 7.934343 9.231990 40 H 11.136052 10.171204 12.359094 11.493717 12.526810 41 H 11.131783 9.360251 12.045738 10.422737 11.726782 42 H 9.237777 8.468642 10.358262 9.676403 10.560761 43 H 2.933862 4.309150 4.265564 5.311128 5.296179 44 H 9.732519 8.151765 10.447832 8.987444 10.109500 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876588 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254301 3.315312 0.000000 34 H 9.860547 2.586413 1.779276 0.000000 35 H 8.209491 3.061822 4.262398 4.716025 0.000000 36 H 9.948454 2.505693 4.735633 4.530748 1.776280 37 H 9.061027 2.487798 4.900106 4.856847 1.774644 38 H 8.572996 4.032778 2.551114 3.470922 3.471071 39 H 10.371389 4.285233 4.506256 4.628190 3.475859 40 H 13.875747 4.519556 6.127139 4.669932 6.483468 41 H 12.857395 5.783722 6.574140 6.173511 5.530226 42 H 11.839551 4.719927 3.649179 2.548088 6.703195 43 H 6.631088 5.175624 4.582827 5.225086 5.926547 44 H 11.093442 6.855922 4.776514 5.183204 7.044358 45 H 4.584414 6.847275 5.922273 7.009765 6.633273 46 H 4.601479 5.550370 4.326293 5.843792 3.811797 47 H 2.671109 8.960847 7.679336 9.041086 8.128085 48 H 2.673002 8.033472 6.550617 8.193932 6.060854 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968042 4.812841 0.000000 39 H 3.090798 4.641433 2.413449 0.000000 40 H 5.004394 6.210148 6.009137 4.953679 0.000000 41 H 4.483352 6.254671 4.749605 2.504938 4.301250 42 H 6.199534 7.012995 4.499667 5.237224 4.204089 43 H 6.850908 5.680135 6.555631 8.257519 9.355005 44 H 7.085540 8.241591 3.658947 4.495534 6.698028 45 H 7.966139 6.713257 7.401892 9.220412 11.195451 46 H 5.504497 4.984688 4.192067 5.839703 9.393567 47 H 9.695148 8.521302 8.735855 10.632252 13.276070 48 H 7.813722 7.251179 6.270333 7.896640 11.817905 41 42 43 44 45 41 H 0.000000 42 H 6.003684 0.000000 43 H 10.426754 7.554467 0.000000 44 H 5.441007 4.163721 9.271379 0.000000 45 H 11.588569 9.308064 2.291572 10.231740 0.000000 46 H 8.329001 7.866792 4.771074 7.348393 4.296628 47 H 13.103847 11.201905 4.726097 11.404345 2.462559 48 H 10.348265 10.060793 6.330360 8.927290 4.962018 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864657 0.0631282 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3651638101 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3108198900 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1605 752. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000340 -0.000000818 -0.000000579 2 9 0.000000241 -0.000000277 0.000000330 3 9 -0.000000238 0.000000906 0.000000900 4 8 -0.000000155 0.000000399 0.000000224 5 7 0.000000270 -0.000000034 0.000000840 6 7 0.000000040 -0.000000159 -0.000000580 7 7 0.000000152 0.000000220 0.000001097 8 7 0.000000360 0.000000089 0.000001633 9 7 -0.000000166 -0.000000117 -0.000001106 10 6 0.000000015 0.000000133 0.000000160 11 6 -0.000000088 -0.000000002 -0.000000323 12 6 0.000000229 -0.000000194 0.000000476 13 6 -0.000000065 0.000000339 0.000000377 14 6 -0.000000309 0.000000284 -0.000000600 15 6 0.000000042 -0.000000336 -0.000000428 16 6 -0.000000016 0.000000114 0.000000452 17 6 -0.000000321 0.000000743 0.000000468 18 6 0.000000097 -0.000000523 -0.000000658 19 6 -0.000000025 0.000000312 0.000000583 20 6 -0.000000372 0.000000930 0.000000698 21 6 0.000000377 -0.000000186 0.000001299 22 6 0.000000320 -0.000000874 -0.000000755 23 6 -0.000000249 0.000000721 0.000000689 24 6 0.000000056 -0.000000443 -0.000000776 25 6 0.000000221 0.000000257 0.000001508 26 6 0.000000170 -0.000000715 -0.000001019 27 6 -0.000000103 -0.000000064 -0.000000652 28 6 0.000000100 -0.000000625 -0.000001130 29 6 -0.000000128 0.000000013 -0.000000707 30 6 -0.000000042 -0.000000266 -0.000000964 31 6 -0.000000291 -0.000000241 -0.000000953 32 1 0.000000026 -0.000000209 -0.000000307 33 1 0.000000286 -0.000000341 0.000000370 34 1 0.000000355 -0.000000473 0.000000419 35 1 -0.000000407 0.000000480 -0.000000581 36 1 -0.000000408 0.000000504 -0.000000472 37 1 -0.000000336 0.000000184 -0.000000923 38 1 -0.000000130 0.000000427 0.000000522 39 1 -0.000000393 0.000000912 0.000000460 40 1 0.000000077 0.000000139 0.000000626 41 1 -0.000000508 0.000001258 0.000000784 42 1 0.000000510 -0.000000399 0.000001202 43 1 0.000000422 -0.000001177 -0.000000853 44 1 0.000000134 0.000000531 0.000001726 45 1 0.000000295 -0.000000998 -0.000001117 46 1 -0.000000218 0.000000150 -0.000000489 47 1 0.000000161 -0.000000864 -0.000001256 48 1 -0.000000328 0.000000290 -0.000000614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001726 RMS 0.000000588 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 0.000000026 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 60 Trust test= 0.00D+00 RLast= 1.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00139 0.00318 0.00369 0.00479 0.00543 Eigenvalues --- 0.00834 0.01008 0.01321 0.01403 0.01520 Eigenvalues --- 0.01812 0.01863 0.01903 0.02046 0.02060 Eigenvalues --- 0.02122 0.02132 0.02158 0.02164 0.02172 Eigenvalues --- 0.02177 0.02196 0.02201 0.02212 0.02223 Eigenvalues --- 0.02241 0.02244 0.02255 0.02264 0.02427 Eigenvalues --- 0.02479 0.02499 0.02533 0.02814 0.04003 Eigenvalues --- 0.04768 0.04972 0.05078 0.05489 0.05646 Eigenvalues --- 0.05678 0.05700 0.05927 0.06596 0.06718 Eigenvalues --- 0.07455 0.07982 0.08338 0.09209 0.12466 Eigenvalues --- 0.14619 0.15157 0.15786 0.15926 0.15999 Eigenvalues --- 0.16000 0.16003 0.16003 0.16004 0.16013 Eigenvalues --- 0.16014 0.16089 0.16182 0.16636 0.17044 Eigenvalues --- 0.17310 0.19506 0.20314 0.21832 0.22253 Eigenvalues --- 0.22672 0.22827 0.23387 0.23888 0.24074 Eigenvalues --- 0.24547 0.24711 0.24838 0.24994 0.25013 Eigenvalues --- 0.25187 0.25672 0.25867 0.26469 0.27382 Eigenvalues --- 0.28234 0.29052 0.29588 0.31715 0.31959 Eigenvalues --- 0.32861 0.33524 0.34237 0.34419 0.34452 Eigenvalues --- 0.34478 0.34643 0.34763 0.35068 0.35331 Eigenvalues --- 0.35349 0.35371 0.35439 0.35480 0.35543 Eigenvalues --- 0.35660 0.35900 0.35977 0.36076 0.36211 Eigenvalues --- 0.37181 0.41123 0.41783 0.42317 0.42783 Eigenvalues --- 0.42925 0.44762 0.45004 0.45368 0.46027 Eigenvalues --- 0.46491 0.46650 0.47032 0.47469 0.47742 Eigenvalues --- 0.48643 0.49123 0.49694 0.50143 0.52428 Eigenvalues --- 0.52829 0.53932 0.55185 0.56279 0.60643 Eigenvalues --- 0.64486 0.66055 1.26145 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.49222962D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.39395010D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004061 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 -0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 -0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59495 -0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 -0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 -0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 -0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R38 2.04242 0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 -0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 -0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 -0.00000 0.00000 -0.00000 -0.00000 1.86151 A3 2.09059 0.00000 0.00000 0.00000 0.00000 2.09060 A4 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 -0.00000 0.00000 -0.00000 -0.00000 2.26832 A6 1.95702 -0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 -0.00000 0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 -0.00000 0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 0.00000 0.00000 -0.00000 -0.00000 1.90030 A11 1.93689 -0.00000 0.00000 0.00000 0.00000 1.93689 A12 1.92264 -0.00000 0.00000 -0.00000 -0.00000 1.92264 A13 1.90726 0.00000 0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.94453 -0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 -0.00000 0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 0.00000 0.00000 -0.00000 -0.00000 1.92505 A19 1.91038 -0.00000 0.00000 -0.00000 -0.00000 1.91038 A20 1.88470 0.00000 0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 0.00000 0.00000 0.00000 0.00000 1.90273 A23 1.88349 -0.00000 0.00000 -0.00000 -0.00000 1.88349 A24 1.89623 -0.00000 0.00000 -0.00000 -0.00000 1.89623 A25 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90749 0.00000 0.00000 -0.00000 -0.00000 1.90749 A27 2.14424 0.00000 0.00000 -0.00000 -0.00000 2.14424 A28 2.10457 -0.00000 0.00000 0.00000 0.00000 2.10457 A29 2.03435 -0.00000 0.00000 0.00000 0.00000 2.03435 A30 1.91942 -0.00000 0.00000 0.00000 0.00000 1.91942 A31 1.92874 0.00000 0.00000 -0.00000 -0.00000 1.92874 A32 1.92369 -0.00000 0.00000 -0.00000 -0.00000 1.92369 A33 1.89949 0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89706 A35 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A38 2.17768 0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.08186 0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04553 0.00000 0.00000 0.00000 0.00000 2.04553 A41 2.15578 -0.00000 0.00000 -0.00000 -0.00000 2.15577 A42 2.13192 -0.00000 0.00000 0.00000 0.00000 2.13192 A43 2.05488 0.00000 0.00000 0.00000 0.00000 2.05488 A44 2.09637 0.00000 0.00000 -0.00000 -0.00000 2.09637 A45 2.00160 0.00000 0.00000 -0.00000 -0.00000 2.00160 A46 2.07282 -0.00000 0.00000 -0.00000 -0.00000 2.07282 A47 2.20865 0.00000 0.00000 0.00000 0.00000 2.20865 A48 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 A49 2.11211 0.00000 0.00000 0.00000 0.00000 2.11211 A50 2.12194 -0.00000 0.00000 -0.00000 -0.00000 2.12194 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12322 -0.00000 0.00000 -0.00000 -0.00000 2.12322 A53 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A54 1.92807 -0.00000 0.00000 -0.00000 -0.00000 1.92807 A55 2.14073 0.00000 0.00000 -0.00000 -0.00000 2.14072 A56 2.21437 0.00000 0.00000 0.00000 0.00000 2.21437 A57 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A58 2.11025 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.13961 D30 -0.91732 -0.00000 0.00000 -0.00000 -0.00000 -0.91732 D31 1.23694 0.00000 0.00000 -0.00000 -0.00000 1.23694 D32 -2.99583 -0.00000 0.00000 -0.00000 -0.00000 -2.99583 D33 -2.98712 -0.00000 0.00000 -0.00000 -0.00000 -2.98712 D34 -0.83285 0.00000 0.00000 -0.00000 -0.00000 -0.83285 D35 1.21756 -0.00000 0.00000 -0.00000 -0.00000 1.21756 D36 1.18782 -0.00000 0.00000 -0.00000 -0.00000 1.18781 D37 -2.94111 0.00000 0.00000 -0.00000 -0.00000 -2.94111 D38 -0.89070 -0.00000 0.00000 -0.00000 -0.00000 -0.89070 D39 1.24339 0.00000 0.00000 0.00000 0.00000 1.24339 D40 -0.83723 -0.00000 0.00000 0.00000 0.00000 -0.83723 D41 -2.94613 0.00000 0.00000 0.00000 0.00000 -2.94613 D42 -2.98317 0.00000 0.00000 0.00000 0.00000 -2.98317 D43 1.21939 -0.00000 0.00000 0.00000 0.00000 1.21939 D44 -0.88951 0.00000 0.00000 0.00000 0.00000 -0.88950 D45 -0.88112 0.00000 0.00000 0.00000 0.00000 -0.88111 D46 -2.96174 -0.00000 0.00000 0.00000 0.00000 -2.96173 D47 1.21255 0.00000 0.00000 0.00000 0.00000 1.21255 D48 -3.04562 0.00000 0.00000 0.00000 0.00000 -3.04562 D49 0.08833 -0.00000 0.00000 0.00000 0.00000 0.08833 D50 1.16823 -0.00000 0.00000 0.00000 0.00000 1.16823 D51 -1.98101 -0.00000 0.00000 0.00000 0.00000 -1.98101 D52 -0.94312 0.00000 0.00000 0.00000 0.00000 -0.94311 D53 2.19084 0.00000 0.00000 0.00000 0.00000 2.19084 D54 1.11654 -0.00000 0.00000 0.00000 0.00000 1.11654 D55 -0.98093 -0.00000 0.00000 0.00000 0.00000 -0.98093 D56 -3.07539 -0.00000 0.00000 0.00000 0.00000 -3.07538 D57 -1.04883 0.00000 0.00000 0.00000 0.00000 -1.04882 D58 3.13688 0.00000 0.00000 0.00000 0.00000 3.13688 D59 1.04243 0.00000 0.00000 0.00000 0.00000 1.04243 D60 -3.12007 -0.00000 0.00000 0.00000 0.00000 -3.12007 D61 1.06564 -0.00000 0.00000 0.00000 0.00000 1.06564 D62 -1.02881 -0.00000 0.00000 0.00000 0.00000 -1.02881 D63 1.88621 -0.00000 0.00000 -0.00001 -0.00001 1.88620 D64 -1.23836 -0.00000 0.00000 -0.00001 -0.00001 -1.23837 D65 -2.23457 -0.00000 0.00000 -0.00001 -0.00001 -2.23458 D66 0.92404 -0.00000 0.00000 -0.00000 -0.00000 0.92404 D67 -0.14771 -0.00000 0.00000 -0.00001 -0.00001 -0.14771 D68 3.01091 0.00000 0.00000 -0.00000 -0.00000 3.01090 D69 -0.00382 -0.00000 0.00000 -0.00000 -0.00000 -0.00382 D70 3.12942 -0.00000 0.00000 0.00000 0.00000 3.12942 D71 -3.13806 -0.00000 0.00000 -0.00000 -0.00000 -3.13806 D72 -0.00482 -0.00000 0.00000 -0.00000 -0.00000 -0.00482 D73 -3.13185 0.00000 0.00000 -0.00000 -0.00000 -3.13185 D74 0.01679 -0.00000 0.00000 -0.00000 -0.00000 0.01679 D75 0.00257 0.00000 0.00000 0.00000 0.00000 0.00257 D76 -3.13198 -0.00000 0.00000 0.00000 0.00000 -3.13198 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D79 0.00318 -0.00000 0.00000 0.00000 0.00000 0.00318 D80 -3.13574 -0.00000 0.00000 0.00000 0.00000 -3.13574 D81 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D82 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D83 3.13550 0.00000 0.00000 0.00000 0.00000 3.13550 D84 -0.00688 0.00000 0.00000 -0.00000 -0.00000 -0.00688 D85 0.00364 0.00000 0.00000 -0.00000 -0.00000 0.00364 D86 -3.12485 -0.00000 0.00000 -0.00001 -0.00001 -3.12485 D87 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D88 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D89 -2.95858 -0.00000 0.00000 -0.00006 -0.00006 -2.95864 D90 0.18583 -0.00000 0.00000 -0.00006 -0.00006 0.18576 D91 0.20003 -0.00000 0.00000 -0.00007 -0.00007 0.19996 D92 -2.93875 -0.00000 0.00000 -0.00007 -0.00007 -2.93882 D93 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D94 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D95 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D98 -0.00291 -0.00000 0.00000 -0.00000 -0.00000 -0.00291 D99 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D100 3.13945 0.00000 0.00000 -0.00000 -0.00000 3.13945 D101 -3.12983 0.00000 0.00000 -0.00000 -0.00000 -3.12983 D102 0.02596 -0.00000 0.00000 -0.00001 -0.00001 0.02595 D103 0.00896 0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11844 -0.00000 0.00000 -0.00001 -0.00001 -3.11844 D105 3.13140 0.00000 0.00000 0.00000 0.00000 3.13140 D106 -0.00692 -0.00000 0.00000 0.00000 0.00000 -0.00692 D107 -0.00746 0.00000 0.00000 0.00000 0.00000 -0.00746 D108 3.13740 -0.00000 0.00000 0.00000 0.00000 3.13741 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13922 -0.00000 0.00000 -0.00000 -0.00000 -3.13922 D111 3.12324 0.00000 0.00000 0.00001 0.00001 3.12324 D112 -0.01164 0.00000 0.00000 0.00000 0.00000 -0.01164 D113 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13818 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D116 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00007 D117 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D119 3.13304 0.00000 0.00000 0.00000 0.00000 3.13304 D120 -0.00560 0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.388808D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664398 2.622765 2 9 0 -3.555852 -0.969131 1.768335 3 9 0 -6.961811 -0.892980 -1.449288 4 8 0 -0.770953 0.251599 -1.224663 5 7 0 -2.109162 1.983782 0.749150 6 7 0 1.548944 -1.080074 0.259548 7 7 0 -1.832923 2.689718 -0.368488 8 7 0 -3.694817 3.487530 0.625663 9 7 0 8.590533 0.979989 -1.725807 10 6 0 -1.492860 -0.226081 -0.115078 11 6 0 -0.877928 -1.596627 0.293738 12 6 0 -1.355127 0.789130 1.047530 13 6 0 -2.971500 -0.419446 -0.464915 14 6 0 -0.803466 -2.546278 -0.903102 15 6 0 0.481907 -1.425986 0.908976 16 6 0 -3.932427 -0.776905 0.480843 17 6 0 -3.422346 -0.231622 -1.772449 18 6 0 2.645810 -0.977208 1.082635 19 6 0 -5.275402 -0.941793 0.182406 20 6 0 -4.759810 -0.387366 -2.124196 21 6 0 -3.227284 2.461606 1.316821 22 6 0 2.399119 -1.256211 2.404359 23 6 0 -5.667103 -0.739840 -1.134732 24 6 0 3.931035 -0.573823 0.499593 25 6 0 -2.812053 3.580253 -0.395603 26 6 0 5.129825 -0.655443 1.223765 27 6 0 3.964131 -0.089759 -0.816952 28 6 0 6.329464 -0.255646 0.656739 29 6 0 5.158994 0.311259 -1.394572 30 6 0 6.349583 0.232042 -0.658457 31 6 0 7.584883 0.644216 -1.247514 32 1 0 -1.542632 -2.019850 1.054479 33 1 0 -0.300449 1.052194 1.158489 34 1 0 -1.726031 0.385124 1.988282 35 1 0 -0.126060 -2.143093 -1.657141 36 1 0 -1.792345 -2.676698 -1.350660 37 1 0 -0.432893 -3.524753 -0.586519 38 1 0 -0.969631 1.204767 -1.298564 39 1 0 -2.689632 0.037798 -2.525143 40 1 0 -5.988798 -1.215297 0.951089 41 1 0 -5.101276 -0.239677 -3.142958 42 1 0 -3.649754 2.040200 2.217972 43 1 0 3.081132 -1.233119 3.242840 44 1 0 -2.880770 4.322622 -1.178465 45 1 0 5.131358 -1.046969 2.236298 46 1 0 3.035154 -0.032154 -1.374394 47 1 0 7.254496 -0.322823 1.220381 48 1 0 5.179391 0.688041 -2.412255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443492 0.000000 3 F 8.753986 4.686091 0.000000 4 O 4.558925 4.266601 6.299780 0.000000 5 N 4.998836 3.442579 6.054510 2.947406 0.000000 6 N 2.562469 5.324255 8.682631 3.059111 4.796735 7 N 5.879787 4.574022 6.348964 2.793787 1.350469 8 N 7.090676 4.602917 5.845301 4.737503 2.188791 9 N 9.348453 12.788384 15.667159 9.403145 11.027987 10 C 3.819708 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367644 2.394352 3.813485 12 C 3.595585 2.907616 6.363843 2.406878 1.443882 13 C 4.992524 2.372978 4.137125 2.422793 2.827205 14 C 3.952137 4.147239 6.399759 2.816482 4.995620 15 C 1.750776 4.153398 7.826522 2.989375 4.285523 16 C 5.224040 1.355136 3.593890 3.736507 3.319289 17 C 6.226582 3.619240 3.615195 2.750174 3.604294 18 C 2.538183 6.239460 9.936001 4.302077 5.611456 19 C 6.539886 2.339395 2.347080 4.867657 4.348018 20 C 7.383136 4.115794 2.357955 4.138649 4.572133 21 C 5.877048 3.475886 5.731605 4.168553 1.341924 22 C 1.713894 5.995717 10.129637 5.049025 5.793261 23 C 7.492603 3.596909 1.341143 4.996331 4.860666 24 C 3.977812 7.603910 11.070415 5.075733 6.564115 25 C 7.021219 5.092422 6.191975 3.991662 2.086440 26 C 4.708228 8.708383 12.385851 6.452651 7.719696 27 C 4.964740 8.000447 10.973660 4.764848 6.605841 28 C 6.082119 9.973173 13.472176 7.362941 8.731208 29 C 6.284175 9.359056 12.180603 5.932681 7.760089 30 C 6.762410 10.268875 13.382238 7.143039 8.752161 31 C 8.187733 11.653936 14.629081 8.365087 9.987774 32 H 2.799489 2.380473 6.075046 3.308996 4.055028 33 H 3.259628 3.880118 7.413363 2.557683 2.075297 34 H 3.275447 2.287056 6.392482 3.354552 2.058627 35 H 4.394583 4.987539 6.952228 2.517434 5.172430 36 H 4.823997 3.969114 5.469438 3.103875 5.121489 37 H 3.893217 4.672196 7.092063 3.844782 5.910825 38 H 5.153871 4.562920 6.350550 0.976454 2.469520 39 H 6.420448 4.494240 4.502813 2.327721 3.852895 40 H 6.956523 2.578316 2.610068 5.840512 5.032540 41 H 8.336566 5.200119 2.599406 4.761607 5.389343 42 H 5.765097 3.044186 5.746483 4.830976 2.129330 43 H 2.451459 6.803927 11.090197 6.082889 6.595916 44 H 7.966712 6.094425 6.628027 4.585487 3.127499 45 H 4.442547 8.700153 12.643258 6.964324 7.988879 46 H 4.885520 7.361795 10.034238 3.819606 5.919242 47 H 6.788877 10.843504 14.476035 8.409282 9.655080 48 H 7.107346 9.824868 12.281519 6.083375 8.049623 6 7 8 9 10 6 N 0.000000 7 N 5.103214 0.000000 8 N 6.963769 2.256432 0.000000 9 N 7.600623 10.649598 12.757233 0.000000 10 C 3.181544 2.946481 4.380436 10.282212 0.000000 11 C 2.481473 4.441094 5.821828 10.018447 1.556813 12 C 3.542382 2.417774 3.596315 10.326858 1.549607 13 C 4.625548 3.312485 4.120316 11.714473 1.531715 14 C 3.005885 5.362951 6.863226 10.067702 2.545497 15 C 1.296140 4.891766 6.455070 8.858929 2.527481 16 C 5.494207 4.140864 4.273504 12.836686 2.570995 17 C 5.437151 3.609931 4.433653 12.073916 2.543586 18 C 1.375197 5.967509 7.768286 6.859862 4.373477 19 C 6.826183 5.034085 4.723731 14.127939 3.861135 20 C 6.779562 4.595392 4.869370 13.426096 3.838689 21 C 6.039344 2.199213 1.322424 12.292826 3.504600 22 C 2.313879 6.416324 7.924827 7.771260 4.749340 23 C 7.357385 5.200956 4.985937 14.373148 4.327580 24 C 2.447093 6.680380 8.640839 5.392371 5.469678 25 C 6.416086 1.323813 1.353091 11.770717 4.038210 26 C 3.732658 7.887030 9.767100 4.832299 6.770289 27 C 2.823598 6.444567 8.575407 4.834664 5.503632 28 C 4.867320 8.737896 10.700398 3.509381 7.860364 29 C 4.207657 7.456328 9.620812 3.511748 6.795072 30 C 5.060683 8.548548 10.636594 2.592396 7.874583 31 C 6.455770 9.677389 11.782396 1.163117 9.189410 32 H 3.327603 4.928401 5.928492 10.927492 2.141949 33 H 2.962249 2.713231 4.211472 9.347403 2.162823 34 H 3.982560 3.298021 3.918899 10.980885 2.202740 35 H 2.758505 5.284892 7.046357 9.259447 2.814434 36 H 4.038092 5.455707 6.747071 11.014366 2.760775 37 H 3.258829 6.373953 7.828260 10.149527 3.496716 38 H 3.740512 1.953304 4.042313 9.572345 1.929180 39 H 5.193233 3.523889 4.778978 11.347634 2.703759 40 H 7.570606 5.853351 5.242598 14.984724 4.725327 41 H 7.517229 5.192415 5.483859 13.818883 4.710510 42 H 6.371655 3.226844 2.152265 12.903568 3.902735 43 H 3.357240 7.251089 8.663003 7.742016 5.762911 44 H 7.132977 2.102479 2.148239 11.960919 4.873170 45 H 4.091738 8.321595 10.052720 5.636731 7.076940 46 H 2.444733 5.667328 7.853719 5.657752 4.703871 47 H 5.835233 9.704694 11.608614 3.487455 8.849240 48 H 4.841994 7.573391 9.788649 3.491752 7.115587 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068517 0.000000 15 C 1.502261 2.881081 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851802 4.482293 17 C 3.550554 3.642474 1.395775 3.601657 4.884643 18 C 3.663710 4.373635 5.853220 4.278158 2.216762 19 C 4.447356 4.371852 2.449455 4.873490 5.823139 20 C 4.730510 4.799569 2.439733 4.669543 6.144466 21 C 4.799523 2.524810 3.397126 5.990145 5.388674 22 C 3.912754 4.485395 6.146256 4.781226 2.437354 23 C 5.070582 5.068842 2.795994 5.193441 6.515970 24 C 4.920836 5.486473 6.971305 5.317295 3.576347 25 C 5.569211 3.463471 4.003475 6.467329 6.133068 26 C 6.151738 6.646236 8.278817 6.580484 4.721861 27 C 5.191322 5.704669 6.952381 5.363944 4.109771 28 C 7.340061 7.765128 9.369785 7.652371 5.968856 29 C 6.552469 6.973235 8.216029 6.630082 5.495407 30 C 7.515825 7.910961 9.345828 7.677567 6.295675 31 C 8.889095 9.231035 10.638659 8.981218 7.706390 32 H 1.095297 2.815239 2.628976 2.157687 2.114854 33 H 2.845615 1.092639 3.454805 4.177581 2.610692 34 H 2.741914 1.088946 2.866478 4.219519 3.052869 35 H 2.160986 4.174181 3.533963 1.090877 2.732915 36 H 2.169506 4.237268 2.696320 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223607 2.413611 2.709339 3.775491 3.728412 39 H 3.728231 3.887081 2.129099 3.586933 4.898418 40 H 5.167061 5.049548 3.426738 5.665439 6.474271 41 H 5.611493 5.714216 3.426394 5.367358 6.999816 42 H 4.961069 2.863638 3.702400 6.235241 5.549643 43 H 4.950101 5.346894 7.144500 5.831237 3.498584 44 H 6.419989 4.446145 4.796310 7.181420 6.979362 45 H 6.339336 6.845357 8.564265 6.879382 4.850034 46 H 4.532378 5.080826 6.087450 4.612802 3.698056 47 H 8.283572 8.682852 10.364389 8.624597 6.868908 48 H 7.016639 7.394610 8.453147 6.966559 6.129114 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608742 6.747587 0.000000 19 C 1.385581 2.785608 7.972281 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418192 4.103062 6.809810 4.130957 4.722910 22 C 6.634615 7.237746 1.373191 7.995887 8.515455 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866106 7.703992 1.467808 9.219245 9.080188 25 C 4.583472 4.098604 7.262500 5.181803 4.745924 26 C 9.093464 9.071745 2.508741 10.461127 10.444405 27 C 8.031940 7.449372 2.476685 9.332397 8.826358 28 C 10.276626 10.049843 3.777743 11.634805 11.433414 29 C 9.346401 8.606795 3.756700 10.627023 9.970111 30 C 10.394023 9.846145 4.267508 11.714317 11.222775 31 C 11.732657 11.054490 5.696758 13.036373 12.418703 32 H 2.754103 3.837005 4.316358 3.981995 4.808244 33 H 4.122629 4.470439 3.578362 5.447832 5.721386 34 H 2.913908 4.171445 4.667884 4.197610 5.168465 35 H 4.574481 3.812155 4.068037 5.598462 4.977184 36 H 3.397583 2.968705 5.339139 4.182329 3.826911 37 H 4.575660 4.603039 4.330644 5.541914 5.561462 38 H 3.983902 2.881596 4.847941 5.033950 4.193091 39 H 3.353242 1.084438 6.520218 3.869964 2.151084 40 H 2.154526 3.869361 8.638892 1.083796 3.413687 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321687 4.597429 7.073038 3.959614 5.097032 43 H 7.551607 8.273534 2.218442 8.904089 9.539432 44 H 5.464838 4.624636 7.983975 5.941405 5.158409 45 H 9.236165 9.481598 2.741122 10.608024 10.829782 46 H 7.248706 6.472832 2.661148 8.503905 7.838995 47 H 11.220532 11.088747 4.656949 12.588044 12.471323 48 H 9.671676 8.674389 4.626699 10.894554 10.001360 21 22 23 24 25 21 C 0.000000 22 C 6.830908 0.000000 23 C 4.712970 8.823590 0.000000 24 C 7.818133 2.537825 9.737701 0.000000 25 C 2.087147 7.641170 5.230758 7.970379 0.000000 26 C 8.919973 3.035042 11.051845 1.402920 9.145321 27 C 7.923313 3.766526 9.658377 1.403105 7.717718 28 C 9.957439 4.416210 12.139252 2.424540 9.969396 29 C 9.072227 4.950328 10.880106 2.424689 8.673053 30 C 10.029410 5.215545 12.065328 2.799978 9.757826 31 C 11.259737 6.621174 13.324544 4.229256 10.837082 32 H 4.794822 4.235886 4.841728 5.688578 5.922441 33 H 3.252364 3.764119 6.105016 4.580778 3.887729 34 H 2.648848 4.459144 5.152748 5.927746 4.131731 35 H 6.298039 4.864039 5.739790 4.855319 6.446916 36 H 5.964618 5.803992 4.337257 6.372016 6.411035 37 H 6.875159 4.702333 5.954261 5.378801 7.495195 38 H 3.676531 5.578219 5.086707 5.514823 3.138915 39 H 4.574342 7.202072 3.376877 7.304542 4.135083 40 H 4.612953 8.512980 2.163376 9.950800 5.907841 41 H 5.540613 9.384135 2.145529 9.744868 5.232624 42 H 1.080805 6.891293 4.799891 8.200872 3.147107 43 H 7.560202 1.081076 9.794799 2.946593 8.434243 44 H 3.132076 8.475685 5.778761 8.555217 1.081067 45 H 9.111664 2.745388 11.316577 2.163513 9.562209 46 H 7.258071 4.022664 8.734274 2.146586 6.942430 47 H 10.845738 5.084063 13.141087 3.409975 10.916996 48 H 9.366094 5.891503 11.014415 3.410213 8.734698 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812632 6.127964 8.077160 7.506245 8.384047 33 H 5.692817 4.836638 6.776278 6.072284 6.942397 34 H 6.976391 6.361823 8.189908 7.671553 8.499659 35 H 6.175520 4.653145 7.112685 5.833059 6.969404 36 H 7.656995 6.333570 8.709473 7.566434 8.673575 37 H 6.515666 5.584453 7.613293 6.829139 7.753753 38 H 6.857542 5.123451 7.696284 6.194160 7.411263 39 H 8.699357 6.870717 9.568415 7.934350 9.231991 40 H 11.136048 10.171214 12.359092 11.493728 12.526815 41 H 11.131781 9.360255 12.045736 10.422740 11.726783 42 H 9.237745 8.468691 10.358240 9.676454 10.560777 43 H 2.933857 4.309162 4.265563 5.311140 5.296186 44 H 9.732496 8.151838 10.447819 8.987522 10.109534 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395079 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254318 3.315311 0.000000 34 H 9.860559 2.586410 1.779276 0.000000 35 H 8.209478 3.061822 4.262399 4.716026 0.000000 36 H 9.948443 2.505693 4.735633 4.530748 1.776280 37 H 9.061013 2.487796 4.900106 4.856845 1.774644 38 H 8.573012 4.032777 2.551116 3.470923 3.471074 39 H 10.371391 4.285232 4.506256 4.628193 3.475862 40 H 13.875751 4.519556 6.127140 4.669935 6.483469 41 H 12.857395 5.783721 6.574140 6.173514 5.530228 42 H 11.839571 4.719924 3.649178 2.548086 6.703198 43 H 6.631096 5.175623 4.582823 5.225079 5.926547 44 H 11.093482 6.855917 4.776516 5.183203 7.044361 45 H 4.584412 6.847287 5.922219 7.009721 6.633310 46 H 4.601479 5.550359 4.326379 5.843851 3.811730 47 H 2.671109 8.960853 7.679303 9.041058 8.128107 48 H 2.673002 8.033463 6.550685 8.193982 6.060803 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968040 4.812843 0.000000 39 H 3.090797 4.641433 2.413445 0.000000 40 H 5.004395 6.210146 6.009134 4.953679 0.000000 41 H 4.483350 6.254670 4.749600 2.504938 4.301250 42 H 6.199535 7.012993 4.499670 5.237232 4.204091 43 H 6.850908 5.680137 6.555633 8.257517 9.355003 44 H 7.085534 8.241589 3.658947 4.495530 6.698013 45 H 7.966174 6.713315 7.401866 9.220408 11.195444 46 H 5.504446 4.984611 4.192138 5.839717 9.393584 47 H 9.695169 8.521338 8.735838 10.632247 13.276063 48 H 7.813677 7.251116 6.270389 7.896650 11.817920 41 42 43 44 45 41 H 0.000000 42 H 6.003693 0.000000 43 H 10.426752 7.554456 0.000000 44 H 5.440996 4.163721 9.271380 0.000000 45 H 11.588567 9.308000 2.291550 10.231681 0.000000 46 H 8.329008 7.866876 4.771088 7.348511 4.296628 47 H 13.103844 11.201862 4.726092 11.404308 2.462557 48 H 10.348270 10.060872 6.330376 8.927408 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864660 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3651001338 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3107562157 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 4.88D-15 for 3617 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 1461 484. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000344 -0.000000855 -0.000000454 2 9 0.000000210 -0.000000281 0.000000428 3 9 -0.000000313 0.000000899 0.000000855 4 8 -0.000000264 0.000000335 0.000000141 5 7 0.000000243 -0.000000136 0.000000949 6 7 -0.000000139 -0.000000315 -0.000000477 7 7 -0.000000075 0.000000156 0.000001155 8 7 0.000000287 0.000000064 0.000001472 9 7 -0.000000261 -0.000000150 -0.000001054 10 6 -0.000000021 0.000000268 0.000000240 11 6 0.000000118 -0.000000285 -0.000000302 12 6 0.000000274 -0.000000190 0.000000417 13 6 -0.000000026 0.000000291 0.000000461 14 6 -0.000000385 0.000000375 -0.000000495 15 6 0.000000090 -0.000000164 -0.000000688 16 6 0.000000074 0.000000149 0.000000376 17 6 -0.000000377 0.000000768 0.000000345 18 6 0.000000207 -0.000000495 -0.000000582 19 6 -0.000000242 0.000000316 0.000000409 20 6 -0.000000392 0.000000937 0.000000675 21 6 0.000000583 -0.000000222 0.000001314 22 6 0.000000236 -0.000000876 -0.000000784 23 6 -0.000000066 0.000000709 0.000000893 24 6 0.000000060 -0.000000437 -0.000000801 25 6 0.000000405 0.000000488 0.000001437 26 6 0.000000180 -0.000000727 -0.000001022 27 6 -0.000000134 -0.000000047 -0.000000620 28 6 0.000000036 -0.000000679 -0.000001111 29 6 -0.000000239 0.000000038 -0.000000739 30 6 -0.000000088 -0.000000305 -0.000000868 31 6 -0.000000027 -0.000000136 -0.000001110 32 1 0.000000027 -0.000000224 -0.000000300 33 1 0.000000242 -0.000000279 0.000000377 34 1 0.000000344 -0.000000490 0.000000416 35 1 -0.000000385 0.000000493 -0.000000609 36 1 -0.000000404 0.000000499 -0.000000467 37 1 -0.000000321 0.000000188 -0.000000965 38 1 -0.000000052 0.000000448 0.000000564 39 1 -0.000000376 0.000000905 0.000000468 40 1 0.000000137 0.000000139 0.000000675 41 1 -0.000000497 0.000001257 0.000000785 42 1 0.000000478 -0.000000412 0.000001207 43 1 0.000000475 -0.000001141 -0.000000868 44 1 0.000000070 0.000000561 0.000001742 45 1 0.000000307 -0.000001064 -0.000001115 46 1 -0.000000203 0.000000189 -0.000000512 47 1 0.000000203 -0.000000900 -0.000001222 48 1 -0.000000342 0.000000335 -0.000000640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001742 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000046 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 61 DE= -1.08D-10 DEPred=-1.39D-11 R= 7.79D+00 Trust test= 7.79D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00154 0.00306 0.00369 0.00468 0.00544 Eigenvalues --- 0.00835 0.01010 0.01311 0.01403 0.01520 Eigenvalues --- 0.01813 0.01865 0.01904 0.02046 0.02060 Eigenvalues --- 0.02122 0.02132 0.02158 0.02163 0.02172 Eigenvalues --- 0.02177 0.02196 0.02201 0.02212 0.02223 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02427 Eigenvalues --- 0.02475 0.02502 0.02535 0.02815 0.04004 Eigenvalues --- 0.04763 0.04972 0.05071 0.05480 0.05646 Eigenvalues --- 0.05676 0.05700 0.05921 0.06590 0.06726 Eigenvalues --- 0.07448 0.07985 0.08333 0.09210 0.12466 Eigenvalues --- 0.14611 0.15142 0.15797 0.15921 0.16000 Eigenvalues --- 0.16000 0.16003 0.16004 0.16005 0.16013 Eigenvalues --- 0.16014 0.16088 0.16186 0.16637 0.17044 Eigenvalues --- 0.17310 0.19515 0.20319 0.21834 0.22257 Eigenvalues --- 0.22670 0.22825 0.23383 0.23885 0.24056 Eigenvalues --- 0.24545 0.24694 0.24838 0.24994 0.25011 Eigenvalues --- 0.25184 0.25671 0.25866 0.26466 0.27404 Eigenvalues --- 0.28238 0.29055 0.29591 0.31687 0.31958 Eigenvalues --- 0.32863 0.33533 0.34241 0.34417 0.34452 Eigenvalues --- 0.34479 0.34646 0.34758 0.35067 0.35328 Eigenvalues --- 0.35347 0.35371 0.35439 0.35479 0.35544 Eigenvalues --- 0.35665 0.35898 0.35976 0.36071 0.36209 Eigenvalues --- 0.37202 0.41103 0.41777 0.42319 0.42771 Eigenvalues --- 0.42930 0.44787 0.44987 0.45362 0.46017 Eigenvalues --- 0.46491 0.46641 0.47044 0.47468 0.47743 Eigenvalues --- 0.48639 0.49133 0.49692 0.50128 0.52429 Eigenvalues --- 0.52833 0.53916 0.55158 0.56282 0.60650 Eigenvalues --- 0.64488 0.66047 1.26127 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-3.23281732D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.53629205D-03 Skip linear search -- no minimum in search direction. 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 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 -0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 -0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 -0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 -0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 -0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A4 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 -0.00000 0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 -0.00000 0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 -0.00000 0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88471 A21 1.91835 -0.00000 0.00000 0.00000 0.00000 1.91835 A22 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90272 A23 1.88349 0.00000 0.00000 0.00000 0.00000 1.88349 A24 1.89623 0.00000 0.00000 0.00000 0.00000 1.89623 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90749 -0.00000 0.00000 0.00000 0.00000 1.90749 A27 2.14424 0.00000 0.00000 0.00000 0.00000 2.14424 A28 2.10457 -0.00000 0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 -0.00000 0.00000 -0.00000 -0.00000 2.03435 A30 1.91942 -0.00000 0.00000 -0.00000 -0.00000 1.91942 A31 1.92874 -0.00000 0.00000 0.00000 0.00000 1.92874 A32 1.92369 0.00000 0.00000 0.00000 0.00000 1.92369 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89706 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89485 -0.00000 0.00000 -0.00000 -0.00000 1.89485 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12173 0.00000 0.00000 -0.00000 -0.00000 2.12173 A38 2.17768 0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04553 -0.00000 0.00000 -0.00000 -0.00000 2.04553 A41 2.15577 -0.00000 0.00000 0.00000 0.00000 2.15578 A42 2.13192 -0.00000 0.00000 -0.00000 -0.00000 2.13191 A43 2.05488 -0.00000 0.00000 -0.00000 -0.00000 2.05488 A44 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637 A45 2.00160 -0.00000 0.00000 0.00000 0.00000 2.00160 A46 2.07282 -0.00000 0.00000 0.00000 0.00000 2.07282 A47 2.20865 0.00000 0.00000 -0.00000 -0.00000 2.20865 A48 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 A49 2.11211 -0.00000 0.00000 -0.00000 -0.00000 2.11211 A50 2.12194 0.00000 0.00000 0.00000 0.00000 2.12194 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12322 -0.00000 0.00000 -0.00000 -0.00000 2.12322 A53 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 1.92807 -0.00000 0.00000 -0.00000 -0.00000 1.92807 A55 2.14072 0.00000 0.00000 0.00000 0.00000 2.14073 A56 2.21437 -0.00000 0.00000 -0.00000 -0.00000 2.21437 A57 1.92199 0.00000 0.00000 -0.00000 -0.00000 1.92199 A58 2.11025 0.00000 0.00000 0.00000 0.00000 2.11025 A59 2.25088 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A60 2.06926 -0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08615 -0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A63 2.12607 -0.00000 0.00000 -0.00000 -0.00000 2.12607 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.07631 0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 -0.00000 0.00000 -0.00000 -0.00000 2.00532 A67 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A68 2.15574 -0.00000 0.00000 -0.00000 -0.00000 2.15574 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 0.00000 0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 -0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 -0.00000 0.00000 -0.00000 -0.00000 2.10427 A75 2.09013 0.00000 0.00000 -0.00000 -0.00000 2.09013 A76 2.10304 -0.00000 0.00000 0.00000 0.00000 2.10304 A77 2.08999 0.00000 0.00000 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3.13304 D120 -0.00560 -0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000277 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.936634D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748935 -1.664390 2.622774 2 9 0 -3.555853 -0.969120 1.768343 3 9 0 -6.961813 -0.892990 -1.449280 4 8 0 -0.770954 0.251583 -1.224668 5 7 0 -2.109158 1.983786 0.749130 6 7 0 1.548943 -1.080076 0.259553 7 7 0 -1.832911 2.689714 -0.368510 8 7 0 -3.694805 3.487540 0.625627 9 7 0 8.590526 0.980015 -1.725798 10 6 0 -1.492861 -0.226087 -0.115077 11 6 0 -0.877929 -1.596630 0.293749 12 6 0 -1.355126 0.789134 1.047522 13 6 0 -2.971501 -0.419453 -0.464912 14 6 0 -0.803470 -2.546289 -0.903084 15 6 0 0.481907 -1.425985 0.908984 16 6 0 -3.932428 -0.776904 0.480849 17 6 0 -3.422348 -0.231638 -1.772447 18 6 0 2.645810 -0.977209 1.082638 19 6 0 -5.275403 -0.941792 0.182414 20 6 0 -4.759812 -0.387383 -2.124192 21 6 0 -3.227279 2.461618 1.316793 22 6 0 2.399121 -1.256205 2.404364 23 6 0 -5.667105 -0.739849 -1.134725 24 6 0 3.931033 -0.573823 0.499594 25 6 0 -2.812036 3.580253 -0.395636 26 6 0 5.129835 -0.655517 1.223739 27 6 0 3.964116 -0.089681 -0.816923 28 6 0 6.329472 -0.255714 0.656715 29 6 0 5.158978 0.311344 -1.394540 30 6 0 6.349578 0.232055 -0.658451 31 6 0 7.584877 0.644236 -1.247506 32 1 0 -1.542633 -2.019847 1.054494 33 1 0 -0.300448 1.052197 1.158481 34 1 0 -1.726033 0.385137 1.988276 35 1 0 -0.126066 -2.143109 -1.657128 36 1 0 -1.792349 -2.676714 -1.350638 37 1 0 -0.432895 -3.524762 -0.586496 38 1 0 -0.969625 1.204752 -1.298572 39 1 0 -2.689633 0.037776 -2.525144 40 1 0 -5.988799 -1.215290 0.951100 41 1 0 -5.101278 -0.239701 -3.142955 42 1 0 -3.649755 2.040219 2.217945 43 1 0 3.081137 -1.233104 3.242843 44 1 0 -2.880747 4.322618 -1.178502 45 1 0 5.131376 -1.047111 2.236245 46 1 0 3.035130 -0.032022 -1.374344 47 1 0 7.254514 -0.322950 1.220334 48 1 0 5.179365 0.688188 -2.412201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443495 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558928 4.266601 6.299780 0.000000 5 N 4.998842 3.442583 6.054512 2.947405 0.000000 6 N 2.562470 5.324255 8.682630 3.059109 4.796732 7 N 5.879791 4.574029 6.348974 2.793786 1.350469 8 N 7.090684 4.602926 5.845308 4.737500 2.188791 9 N 9.348450 12.788380 15.667158 9.403141 11.027967 10 C 3.819711 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120812 6.367644 2.394353 3.813486 12 C 3.595591 2.907617 6.363842 2.406878 1.443882 13 C 4.992526 2.372978 4.137125 2.422793 2.827206 14 C 3.952136 4.147239 6.399759 2.816481 4.995620 15 C 1.750776 4.153399 7.826522 2.989375 4.285523 16 C 5.224043 1.355136 3.593891 3.736507 3.319292 17 C 6.226584 3.619240 3.615195 2.750173 3.604293 18 C 2.538183 6.239461 9.936001 4.302077 5.611456 19 C 6.539889 2.339395 2.347080 4.867657 4.348021 20 C 7.383138 4.115795 2.357955 4.138648 4.572133 21 C 5.877058 3.475892 5.731605 4.168550 1.341924 22 C 1.713894 5.995720 10.129639 5.049027 5.793265 23 C 7.492606 3.596909 1.341143 4.996330 4.860668 24 C 3.977811 7.603910 11.070414 5.075732 6.564109 25 C 7.021224 5.092432 6.191989 3.991660 2.086440 26 C 4.708228 8.708393 12.385853 6.452661 7.719727 27 C 4.964737 8.000434 10.973654 4.764830 6.605788 28 C 6.082118 9.973180 13.472179 7.362949 8.731230 29 C 6.284172 9.359043 12.180598 5.932666 7.760037 30 C 6.762407 10.268871 13.382237 7.143036 8.752146 31 C 8.187731 11.653932 14.629079 8.365083 9.987756 32 H 2.799489 2.380474 6.075047 3.308997 4.055031 33 H 3.259633 3.880118 7.413363 2.557686 2.075297 34 H 3.275456 2.287055 6.392479 3.354552 2.058628 35 H 4.394583 4.987538 6.952225 2.517430 5.172427 36 H 4.823996 3.969114 5.469438 3.103875 5.121490 37 H 3.893215 4.672198 7.092065 3.844780 5.910826 38 H 5.153871 4.562923 6.350555 0.976455 2.469517 39 H 6.420450 4.494241 4.502813 2.327720 3.852892 40 H 6.956525 2.578315 2.610068 5.840512 5.032544 41 H 8.336568 5.200119 2.599406 4.761606 5.389342 42 H 5.765110 3.044189 5.746475 4.830973 2.129330 43 H 2.451461 6.803930 11.090199 6.082890 6.595918 44 H 7.966716 6.094437 6.628045 4.585486 3.127499 45 H 4.442548 8.700170 12.643261 6.964340 7.988941 46 H 4.885516 7.361772 10.034229 3.819570 5.919149 47 H 6.788877 10.843518 14.476039 8.409296 9.655123 48 H 7.107342 9.824848 12.281512 6.083351 8.049543 6 7 8 9 10 6 N 0.000000 7 N 5.103207 0.000000 8 N 6.963765 2.256432 0.000000 9 N 7.600624 10.649570 12.757203 0.000000 10 C 3.181543 2.946482 4.380437 10.282207 0.000000 11 C 2.481472 4.441095 5.821831 10.018449 1.556813 12 C 3.542380 2.417774 3.596316 10.326846 1.549607 13 C 4.625547 3.312492 4.120320 11.714470 1.531716 14 C 3.005886 5.362952 6.863226 10.067713 2.545497 15 C 1.296140 4.891764 6.455071 8.858929 2.527481 16 C 5.494206 4.140872 4.273512 12.836683 2.570995 17 C 5.437150 3.609937 4.433653 12.073915 2.543586 18 C 1.375197 5.967503 7.768284 6.859861 4.373477 19 C 6.826182 5.034095 4.723739 14.127937 3.861135 20 C 6.779561 4.595400 4.869371 13.426095 3.838689 21 C 6.039342 2.199213 1.322424 12.292804 3.504600 22 C 2.313880 6.416324 7.924832 7.771255 4.749342 23 C 7.357384 5.200965 4.985943 14.373146 4.327580 24 C 2.447093 6.680369 8.640831 5.392370 5.469677 25 C 6.416080 1.323813 1.353091 11.770683 4.038213 26 C 3.732652 7.887056 9.767135 4.832299 6.770298 27 C 2.823605 6.444504 8.575344 4.834664 5.503615 28 C 4.867317 8.737914 10.700423 3.509381 7.860371 29 C 4.207663 7.456265 9.620747 3.511748 6.795058 30 C 5.060684 8.548525 10.636573 2.592396 7.874579 31 C 6.455772 9.677363 11.782370 1.163117 9.189406 32 H 3.327603 4.928404 5.928497 10.927493 2.141950 33 H 2.962247 2.713228 4.211471 9.347390 2.162824 34 H 3.982562 3.298021 3.918900 10.980875 2.202739 35 H 2.758507 5.284888 7.046352 9.259460 2.814431 36 H 4.038094 5.455710 6.747072 11.014378 2.760775 37 H 3.258829 6.373953 7.828262 10.149539 3.496716 38 H 3.740505 1.953302 4.042310 9.572331 1.929180 39 H 5.193232 3.523893 4.778975 11.347633 2.703758 40 H 7.570605 5.853361 5.242609 14.984721 4.725327 41 H 7.517229 5.192421 5.483858 13.818883 4.710510 42 H 6.371657 3.226844 2.152265 12.903551 3.902734 43 H 3.357239 7.251085 8.663006 7.742006 5.762913 44 H 7.132970 2.102480 2.148238 11.960879 4.873173 45 H 4.091727 8.321653 10.052792 5.636732 7.076956 46 H 2.444748 5.667219 7.853612 5.657752 4.703840 47 H 5.835228 9.704734 11.608664 3.487455 8.849252 48 H 4.842003 7.573294 9.788547 3.491752 7.115565 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529642 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851801 4.482293 17 C 3.550555 3.642473 1.395775 3.601656 4.884644 18 C 3.663709 4.373636 5.853220 4.278158 2.216762 19 C 4.447357 4.371852 2.449456 4.873489 5.823140 20 C 4.730511 4.799567 2.439733 4.669542 6.144466 21 C 4.799525 2.524810 3.397126 5.990145 5.388676 22 C 3.912754 4.485399 6.146257 4.781225 2.437355 23 C 5.070583 5.068841 2.795994 5.193441 6.515970 24 C 4.920836 5.486470 6.971304 5.317297 3.576346 25 C 5.569213 3.463472 4.003483 6.467330 6.133067 26 C 6.151732 6.646261 8.278823 6.580463 4.721856 27 C 5.191328 5.704630 6.952369 5.363974 4.109774 28 C 7.340057 7.765146 9.369790 7.652358 5.968853 29 C 6.552475 6.973199 8.216018 6.630111 5.495410 30 C 7.515826 7.910952 9.345825 7.677574 6.295675 31 C 8.889097 9.231025 10.638657 8.981227 7.706391 32 H 1.095297 2.815240 2.628976 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741916 1.088946 2.866476 4.219519 3.052873 35 H 2.160986 4.174179 3.533960 1.090877 2.732916 36 H 2.169506 4.237268 2.696320 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709343 3.775491 3.728408 39 H 3.728232 3.887080 2.129099 3.586932 4.898418 40 H 5.167061 5.049547 3.426738 5.665438 6.474272 41 H 5.611494 5.714215 3.426394 5.367358 6.999816 42 H 4.961071 2.863639 3.702396 6.235240 5.549647 43 H 4.950102 5.346897 7.144501 5.831238 3.498585 44 H 6.419992 4.446146 4.796319 7.181422 6.979361 45 H 6.339323 6.845405 8.564276 6.879340 4.850024 46 H 4.532391 5.080756 6.087429 4.612860 3.698063 47 H 8.283565 8.682885 10.364398 8.624572 6.868903 48 H 7.016649 7.394555 8.453131 6.966605 6.129120 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608742 6.747587 0.000000 19 C 1.385581 2.785609 7.972281 0.000000 20 C 2.760894 1.391686 8.091655 2.427681 0.000000 21 C 3.418195 4.103058 6.809812 4.130960 4.722906 22 C 6.634617 7.237748 1.373191 7.995889 8.515456 23 C 2.370772 2.388284 8.606834 1.388908 1.387969 24 C 7.866105 7.703991 1.467808 9.219244 9.080187 25 C 4.583484 4.098610 7.262495 5.181816 4.745933 26 C 9.093471 9.071749 2.508740 10.461132 10.444408 27 C 8.031929 7.449364 2.476685 9.332388 8.826352 28 C 10.276632 10.049846 3.777742 11.634810 11.433416 29 C 9.346391 8.606788 3.756700 10.627014 9.970105 30 C 10.394020 9.846144 4.267507 11.714314 11.222774 31 C 11.732654 11.054489 5.696757 13.036371 12.418702 32 H 2.754104 3.837006 4.316357 3.981996 4.808245 33 H 4.122629 4.470440 3.578362 5.447832 5.721386 34 H 2.913906 4.171443 4.667888 4.197607 5.168462 35 H 4.574478 3.812151 4.068038 5.598459 4.977180 36 H 3.397582 2.968706 5.339139 4.182327 3.826912 37 H 4.575662 4.603040 4.330642 5.541917 5.561463 38 H 3.983905 2.881601 4.847936 5.033955 4.193097 39 H 3.353242 1.084438 6.520217 3.869965 2.151084 40 H 2.154526 3.869361 8.638892 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321684 4.597421 7.073043 3.959610 5.097022 43 H 7.551610 8.273535 2.218440 8.904091 9.539433 44 H 5.464851 4.624646 7.983968 5.941421 5.158423 45 H 9.236177 9.481604 2.741120 10.608033 10.829786 46 H 7.248686 6.472817 2.661148 8.503890 7.838984 47 H 11.220542 11.088753 4.656948 12.588052 12.471328 48 H 9.671659 8.674377 4.626699 10.894541 10.001352 21 22 23 24 25 21 C 0.000000 22 C 6.830915 0.000000 23 C 4.712970 8.823592 0.000000 24 C 7.818129 2.537823 9.737700 0.000000 25 C 2.087147 7.641170 5.230770 7.970367 0.000000 26 C 8.920008 3.035045 11.051849 1.402920 9.145350 27 C 7.923259 3.766520 9.658370 1.403105 7.717650 28 C 9.957464 4.416211 12.139255 2.424540 9.969416 29 C 9.072172 4.950322 10.880100 2.424688 8.672983 30 C 10.029394 5.215541 12.065327 2.799977 9.757801 31 C 11.259717 6.621170 13.324543 4.229256 10.837051 32 H 4.794826 4.235886 4.841729 5.688578 5.922447 33 H 3.252364 3.764123 6.105016 4.580776 3.887727 34 H 2.648850 4.459152 5.152744 5.927746 4.131732 35 H 6.298035 4.864040 5.739787 4.855323 6.446912 36 H 5.964618 5.803991 4.337256 6.372018 6.411039 37 H 6.875161 4.702330 5.954263 5.378801 7.495197 38 H 3.676527 5.578216 5.086712 5.514814 3.138913 39 H 4.574336 7.202073 3.376877 7.304541 4.135086 40 H 4.612957 8.512981 2.163377 9.950799 5.907855 41 H 5.540609 9.384136 2.145529 9.744867 5.232632 42 H 1.080805 6.891304 4.799883 8.200872 3.147107 43 H 7.560208 1.081076 9.794801 2.946589 8.434240 44 H 3.132076 8.475683 5.778778 8.555202 1.081067 45 H 9.111734 2.745396 11.316582 2.163512 9.562274 46 H 7.257977 4.022656 8.734262 2.146587 6.942316 47 H 10.845787 5.084066 13.141093 3.409975 10.917040 48 H 9.366008 5.891495 11.014405 3.410213 8.734590 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791790 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812626 6.127971 8.077156 7.506251 8.384047 33 H 5.692848 4.836591 6.776300 6.072241 6.942386 34 H 6.976418 6.361791 8.189928 7.671523 8.499653 35 H 6.175501 4.653182 7.112672 5.833093 6.969414 36 H 7.656976 6.333599 8.709460 7.566463 8.673583 37 H 6.515634 5.584495 7.613269 6.829179 7.753760 38 H 6.857555 5.123411 7.696293 6.194123 7.411250 39 H 8.699360 6.870709 9.568418 7.934343 9.231990 40 H 11.136053 10.171205 12.359096 11.493718 12.526812 41 H 11.131783 9.360251 12.045738 10.422737 11.726782 42 H 9.237783 8.468644 10.358269 9.676406 10.560767 43 H 2.933863 4.309149 4.265563 5.311126 5.296178 44 H 9.732524 8.151765 10.447837 8.987445 10.109504 45 H 1.085596 3.406025 2.134634 3.876695 3.391099 46 H 3.395080 1.084923 3.876588 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254306 3.315311 0.000000 34 H 9.860552 2.586412 1.779276 0.000000 35 H 8.209490 3.061822 4.262399 4.716025 0.000000 36 H 9.948453 2.505692 4.735634 4.530748 1.776280 37 H 9.061024 2.487798 4.900107 4.856848 1.774644 38 H 8.572998 4.032778 2.551114 3.470922 3.471070 39 H 10.371390 4.285233 4.506256 4.628190 3.475858 40 H 13.875748 4.519556 6.127139 4.669932 6.483466 41 H 12.857395 5.783723 6.574140 6.173510 5.530224 42 H 11.839556 4.719927 3.649180 2.548088 6.703194 43 H 6.631087 5.175624 4.582824 5.225086 5.926549 44 H 11.093446 6.855923 4.776514 5.183204 7.044358 45 H 4.584414 6.847273 5.922279 7.009771 6.633270 46 H 4.601479 5.550371 4.326293 5.843793 3.811800 47 H 2.671109 8.960846 7.679343 9.041092 8.128083 48 H 2.673001 8.033473 6.550620 8.193934 6.060856 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812841 0.000000 39 H 3.090798 4.641433 2.413450 0.000000 40 H 5.004393 6.210148 6.009138 4.953679 0.000000 41 H 4.483351 6.254671 4.749605 2.504938 4.301250 42 H 6.199532 7.012995 4.499667 5.237223 4.204088 43 H 6.850909 5.680137 6.555628 8.257517 9.355006 44 H 7.085541 8.241591 3.658947 4.495536 6.698030 45 H 7.966135 6.713251 7.401894 9.220412 11.195453 46 H 5.504500 4.984690 4.192066 5.839703 9.393567 47 H 9.695145 8.521296 8.735858 10.632252 13.276072 48 H 7.813723 7.251179 6.270333 7.896640 11.817906 41 42 43 44 45 41 H 0.000000 42 H 6.003682 0.000000 43 H 10.426753 7.554467 0.000000 44 H 5.441009 4.163721 9.271375 0.000000 45 H 11.588568 9.308072 2.291574 10.231745 0.000000 46 H 8.329001 7.866792 4.771072 7.348391 4.296628 47 H 13.103847 11.201914 4.726097 11.404351 2.462559 48 H 10.348265 10.060795 6.330359 8.927290 4.962018 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864657 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3650759714 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3107320515 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1462. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3488 797. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1462. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2813 2466. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000331 -0.000000835 -0.000000637 2 9 0.000000235 -0.000000267 0.000000270 3 9 -0.000000313 0.000000898 0.000000889 4 8 -0.000000117 0.000000393 0.000000257 5 7 0.000000162 -0.000000020 0.000000951 6 7 -0.000000054 -0.000000142 -0.000000576 7 7 0.000000249 0.000000264 0.000001053 8 7 0.000000396 0.000000026 0.000001786 9 7 -0.000000210 -0.000000133 -0.000001093 10 6 -0.000000065 0.000000064 0.000000176 11 6 -0.000000129 0.000000094 -0.000000339 12 6 0.000000255 -0.000000254 0.000000478 13 6 -0.000000149 0.000000360 0.000000302 14 6 -0.000000286 0.000000271 -0.000000644 15 6 0.000000092 -0.000000349 -0.000000398 16 6 0.000000054 0.000000126 0.000000434 17 6 -0.000000241 0.000000731 0.000000597 18 6 0.000000061 -0.000000550 -0.000000747 19 6 0.000000044 0.000000304 0.000000683 20 6 -0.000000332 0.000000941 0.000000674 21 6 0.000000356 -0.000000167 0.000001229 22 6 0.000000320 -0.000000880 -0.000000657 23 6 -0.000000264 0.000000725 0.000000644 24 6 0.000000099 -0.000000443 -0.000000758 25 6 0.000000160 0.000000218 0.000001448 26 6 0.000000182 -0.000000703 -0.000000981 27 6 -0.000000134 -0.000000080 -0.000000716 28 6 0.000000078 -0.000000630 -0.000001084 29 6 -0.000000095 -0.000000001 -0.000000706 30 6 -0.000000040 -0.000000238 -0.000001016 31 6 -0.000000219 -0.000000225 -0.000000973 32 1 0.000000045 -0.000000208 -0.000000306 33 1 0.000000304 -0.000000332 0.000000378 34 1 0.000000356 -0.000000460 0.000000387 35 1 -0.000000428 0.000000459 -0.000000557 36 1 -0.000000383 0.000000509 -0.000000454 37 1 -0.000000340 0.000000191 -0.000000921 38 1 -0.000000137 0.000000441 0.000000499 39 1 -0.000000408 0.000000906 0.000000476 40 1 0.000000057 0.000000135 0.000000630 41 1 -0.000000525 0.000001258 0.000000760 42 1 0.000000541 -0.000000360 0.000001141 43 1 0.000000436 -0.000001176 -0.000000824 44 1 0.000000140 0.000000542 0.000001712 45 1 0.000000299 -0.000000985 -0.000001116 46 1 -0.000000225 0.000000153 -0.000000482 47 1 0.000000178 -0.000000868 -0.000001247 48 1 -0.000000339 0.000000295 -0.000000621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001786 RMS 0.000000589 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 0.000000037 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 62 DE= 8.96D-11 DEPred=-1.94D-11 R=-4.63D+00 Trust test=-4.63D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00126 0.00325 0.00369 0.00479 0.00545 Eigenvalues --- 0.00830 0.01008 0.01331 0.01409 0.01521 Eigenvalues --- 0.01813 0.01863 0.01906 0.02047 0.02060 Eigenvalues --- 0.02122 0.02132 0.02158 0.02163 0.02172 Eigenvalues --- 0.02177 0.02196 0.02201 0.02212 0.02223 Eigenvalues --- 0.02241 0.02244 0.02255 0.02265 0.02434 Eigenvalues --- 0.02483 0.02499 0.02546 0.02814 0.04004 Eigenvalues --- 0.04769 0.04974 0.05080 0.05495 0.05648 Eigenvalues --- 0.05680 0.05700 0.05932 0.06599 0.06721 Eigenvalues --- 0.07462 0.07985 0.08342 0.09210 0.12478 Eigenvalues --- 0.14619 0.15180 0.15815 0.15928 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16013 Eigenvalues --- 0.16014 0.16087 0.16196 0.16639 0.17053 Eigenvalues --- 0.17329 0.19516 0.20331 0.21842 0.22261 Eigenvalues --- 0.22670 0.22838 0.23391 0.23896 0.24072 Eigenvalues --- 0.24558 0.24716 0.24843 0.24996 0.25017 Eigenvalues --- 0.25188 0.25675 0.25868 0.26476 0.27401 Eigenvalues --- 0.28238 0.29060 0.29589 0.31716 0.31974 Eigenvalues --- 0.32864 0.33549 0.34239 0.34419 0.34452 Eigenvalues --- 0.34478 0.34644 0.34766 0.35068 0.35329 Eigenvalues --- 0.35348 0.35373 0.35440 0.35480 0.35543 Eigenvalues --- 0.35661 0.35898 0.35976 0.36066 0.36217 Eigenvalues --- 0.37183 0.41090 0.41769 0.42326 0.42805 Eigenvalues --- 0.42943 0.44759 0.45054 0.45383 0.46030 Eigenvalues --- 0.46496 0.46682 0.47042 0.47471 0.47739 Eigenvalues --- 0.48658 0.49131 0.49718 0.50144 0.52434 Eigenvalues --- 0.52830 0.53933 0.55197 0.56284 0.60706 Eigenvalues --- 0.64487 0.66103 1.26158 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-3.16965586D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46914 0.53086 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 -0.00000 0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 -0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 -0.00000 0.00000 -0.00000 2.56084 R4 2.53439 0.00000 -0.00000 0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 -0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 0.00000 -0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 0.00000 -0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 -0.00000 0.00000 2.50164 R13 2.49902 -0.00000 -0.00000 0.00000 -0.00000 2.49902 R14 2.55697 0.00000 -0.00000 0.00000 0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 0.00000 2.19797 R16 2.94195 -0.00000 -0.00000 0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 -0.00000 0.00000 2.92833 R18 2.89452 -0.00000 -0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 -0.00000 0.00000 2.89061 R20 2.83886 0.00000 0.00000 -0.00000 0.00000 2.83886 R21 2.06981 0.00000 -0.00000 0.00000 0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 -0.00000 -0.00000 0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 0.00000 2.63589 R25 2.63763 -0.00000 -0.00000 0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 -0.00000 0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 -0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 -0.00000 0.00000 -0.00000 2.61837 R30 2.62991 0.00000 0.00000 -0.00000 0.00000 2.62991 R31 2.04929 -0.00000 -0.00000 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D115 3.13963 0.00000 -0.00000 -0.00000 -0.00000 3.13963 D116 0.00008 0.00000 -0.00000 -0.00000 -0.00000 0.00008 D117 -0.00189 0.00000 0.00000 -0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 -0.00000 0.00000 -3.14053 D119 3.13304 0.00000 0.00000 -0.00000 0.00000 3.13304 D120 -0.00560 0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00336 0.00000 -0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 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 0.000023 0.000004 NO Predicted change in Energy=-1.926859D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664394 2.622770 2 9 0 -3.555853 -0.969128 1.768338 3 9 0 -6.961812 -0.892986 -1.449285 4 8 0 -0.770954 0.251591 -1.224665 5 7 0 -2.109161 1.983784 0.749141 6 7 0 1.548944 -1.080075 0.259550 7 7 0 -1.832917 2.689716 -0.368498 8 7 0 -3.694810 3.487537 0.625647 9 7 0 8.590530 0.980000 -1.725804 10 6 0 -1.492861 -0.226084 -0.115077 11 6 0 -0.877929 -1.596628 0.293743 12 6 0 -1.355128 0.789131 1.047527 13 6 0 -2.971501 -0.419450 -0.464913 14 6 0 -0.803468 -2.546283 -0.903093 15 6 0 0.481907 -1.425985 0.908980 16 6 0 -3.932427 -0.776906 0.480846 17 6 0 -3.422347 -0.231629 -1.772448 18 6 0 2.645810 -0.977209 1.082636 19 6 0 -5.275403 -0.941794 0.182409 20 6 0 -4.759811 -0.387374 -2.124195 21 6 0 -3.227281 2.461613 1.316808 22 6 0 2.399120 -1.256208 2.404361 23 6 0 -5.667104 -0.739845 -1.134730 24 6 0 3.931034 -0.573823 0.499593 25 6 0 -2.812043 3.580254 -0.395618 26 6 0 5.129830 -0.655477 1.223753 27 6 0 3.964124 -0.089723 -0.816939 28 6 0 6.329468 -0.255677 0.656728 29 6 0 5.158987 0.311298 -1.394558 30 6 0 6.349581 0.232048 -0.658455 31 6 0 7.584881 0.644225 -1.247511 32 1 0 -1.542633 -2.019849 1.054486 33 1 0 -0.300450 1.052195 1.158487 34 1 0 -1.726034 0.385129 1.988279 35 1 0 -0.126063 -2.143100 -1.657135 36 1 0 -1.792347 -2.676706 -1.350649 37 1 0 -0.432893 -3.524757 -0.586509 38 1 0 -0.969628 1.204760 -1.298567 39 1 0 -2.689633 0.037788 -2.525143 40 1 0 -5.988799 -1.215295 0.951094 41 1 0 -5.101277 -0.239687 -3.142957 42 1 0 -3.649755 2.040210 2.217960 43 1 0 3.081135 -1.233111 3.242842 44 1 0 -2.880757 4.322622 -1.178481 45 1 0 5.131366 -1.047034 2.236274 46 1 0 3.035143 -0.032093 -1.374371 47 1 0 7.254504 -0.322881 1.220359 48 1 0 5.179379 0.688108 -2.412231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443494 0.000000 3 F 8.753987 4.686091 0.000000 4 O 4.558927 4.266601 6.299780 0.000000 5 N 4.998839 3.442582 6.054511 2.947405 0.000000 6 N 2.562469 5.324256 8.682631 3.059110 4.796734 7 N 5.879789 4.574027 6.348970 2.793786 1.350469 8 N 7.090680 4.602925 5.845308 4.737503 2.188791 9 N 9.348451 12.788383 15.667159 9.403143 11.027979 10 C 3.819710 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120812 6.367644 2.394353 3.813486 12 C 3.595588 2.907617 6.363842 2.406878 1.443882 13 C 4.992525 2.372978 4.137125 2.422793 2.827205 14 C 3.952137 4.147238 6.399759 2.816481 4.995620 15 C 1.750776 4.153399 7.826522 2.989375 4.285523 16 C 5.224042 1.355136 3.593891 3.736507 3.319291 17 C 6.226583 3.619240 3.615195 2.750174 3.604293 18 C 2.538183 6.239461 9.936001 4.302077 5.611456 19 C 6.539888 2.339395 2.347080 4.867657 4.348020 20 C 7.383137 4.115795 2.357955 4.138648 4.572132 21 C 5.877053 3.475892 5.731607 4.168552 1.341924 22 C 1.713894 5.995719 10.129638 5.049026 5.793263 23 C 7.492605 3.596909 1.341143 4.996330 4.860667 24 C 3.977811 7.603911 11.070414 5.075733 6.564113 25 C 7.021222 5.092430 6.191985 3.991662 2.086440 26 C 4.708228 8.708389 12.385852 6.452656 7.719711 27 C 4.964739 8.000441 10.973658 4.764840 6.605817 28 C 6.082118 9.973177 13.472177 7.362945 8.731219 29 C 6.284174 9.359051 12.180601 5.932674 7.760066 30 C 6.762409 10.268874 13.382238 7.143038 8.752155 31 C 8.187732 11.653935 14.629080 8.365086 9.987766 32 H 2.799489 2.380474 6.075047 3.308996 4.055030 33 H 3.259630 3.880118 7.413362 2.557685 2.075297 34 H 3.275453 2.287056 6.392479 3.354552 2.058627 35 H 4.394584 4.987538 6.952226 2.517431 5.172428 36 H 4.823996 3.969113 5.469438 3.103875 5.121490 37 H 3.893217 4.672197 7.092065 3.844780 5.910826 38 H 5.153870 4.562922 6.350553 0.976455 2.469518 39 H 6.420449 4.494241 4.502813 2.327720 3.852893 40 H 6.956524 2.578315 2.610068 5.840512 5.032543 41 H 8.336567 5.200119 2.599406 4.761606 5.389342 42 H 5.765104 3.044190 5.746481 4.830975 2.129330 43 H 2.451460 6.803929 11.090199 6.082889 6.595917 44 H 7.966713 6.094434 6.628039 4.585487 3.127499 45 H 4.442547 8.700162 12.643260 6.964331 7.988908 46 H 4.885519 7.361786 10.034234 3.819590 5.919200 47 H 6.788877 10.843511 14.476037 8.409289 9.655101 48 H 7.107344 9.824859 12.281516 6.083364 8.049587 6 7 8 9 10 6 N 0.000000 7 N 5.103210 0.000000 8 N 6.963767 2.256432 0.000000 9 N 7.600624 10.649585 12.757219 0.000000 10 C 3.181544 2.946482 4.380438 10.282210 0.000000 11 C 2.481472 4.441094 5.821831 10.018448 1.556813 12 C 3.542382 2.417774 3.596316 10.326853 1.549607 13 C 4.625548 3.312489 4.120321 11.714472 1.531716 14 C 3.005885 5.362951 6.863227 10.067707 2.545497 15 C 1.296140 4.891765 6.455071 8.858929 2.527482 16 C 5.494207 4.140869 4.273512 12.836685 2.570995 17 C 5.437151 3.609934 4.433655 12.073916 2.543586 18 C 1.375197 5.967506 7.768285 6.859861 4.373477 19 C 6.826183 5.034091 4.723739 14.127939 3.861135 20 C 6.779562 4.595396 4.869373 13.426095 3.838689 21 C 6.039344 2.199213 1.322424 12.292816 3.504601 22 C 2.313879 6.416323 7.924829 7.771258 4.749341 23 C 7.357385 5.200961 4.985943 14.373147 4.327580 24 C 2.447093 6.680375 8.640835 5.392371 5.469678 25 C 6.416083 1.323813 1.353091 11.770700 4.038212 26 C 3.732655 7.887042 9.767116 4.832299 6.770293 27 C 2.823601 6.444538 8.575378 4.834664 5.503625 28 C 4.867319 8.737904 10.700409 3.509381 7.860368 29 C 4.207660 7.456299 9.620781 3.511748 6.795066 30 C 5.060684 8.548537 10.636584 2.592396 7.874582 31 C 6.455771 9.677377 11.782383 1.163117 9.189409 32 H 3.327603 4.928403 5.928496 10.927492 2.141949 33 H 2.962249 2.713230 4.211471 9.347399 2.162824 34 H 3.982563 3.298021 3.918900 10.980882 2.202739 35 H 2.758506 5.284889 7.046355 9.259453 2.814432 36 H 4.038093 5.455709 6.747074 11.014371 2.760775 37 H 3.258829 6.373953 7.828262 10.149532 3.496716 38 H 3.740508 1.953303 4.042312 9.572338 1.929180 39 H 5.193233 3.523890 4.778978 11.347633 2.703758 40 H 7.570606 5.853357 5.242608 14.984723 4.725327 41 H 7.517229 5.192418 5.483861 13.818883 4.710510 42 H 6.371657 3.226844 2.152265 12.903561 3.902736 43 H 3.357239 7.251086 8.663004 7.742011 5.762912 44 H 7.132974 2.102480 2.148238 11.960899 4.873173 45 H 4.091733 8.321622 10.052752 5.636731 7.076948 46 H 2.444740 5.667278 7.853670 5.657752 4.703857 47 H 5.835230 9.704712 11.608636 3.487455 8.849246 48 H 4.841998 7.573346 9.788602 3.491752 7.115577 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851801 4.482293 17 C 3.550555 3.642473 1.395775 3.601657 4.884644 18 C 3.663710 4.373636 5.853220 4.278158 2.216762 19 C 4.447356 4.371852 2.449456 4.873489 5.823140 20 C 4.730511 4.799568 2.439733 4.669543 6.144467 21 C 4.799525 2.524810 3.397127 5.990146 5.388675 22 C 3.912754 4.485397 6.146257 4.781226 2.437355 23 C 5.070583 5.068841 2.795994 5.193441 6.515970 24 C 4.920836 5.486473 6.971305 5.317296 3.576347 25 C 5.569213 3.463472 4.003481 6.467331 6.133067 26 C 6.151735 6.646249 8.278820 6.580474 4.721859 27 C 5.191325 5.704652 6.952376 5.363957 4.109772 28 C 7.340059 7.765137 9.369788 7.652365 5.968854 29 C 6.552472 6.973219 8.216024 6.630095 5.495408 30 C 7.515826 7.910958 9.345827 7.677570 6.295675 31 C 8.889096 9.231032 10.638658 8.981222 7.706391 32 H 1.095297 2.815240 2.628976 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741915 1.088946 2.866476 4.219519 3.052872 35 H 2.160986 4.174180 3.533961 1.090877 2.732916 36 H 2.169506 4.237268 2.696320 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709342 3.775491 3.728409 39 H 3.728232 3.887080 2.129099 3.586933 4.898418 40 H 5.167061 5.049548 3.426738 5.665438 6.474272 41 H 5.611494 5.714215 3.426394 5.367358 6.999817 42 H 4.961071 2.863639 3.702400 6.235242 5.549646 43 H 4.950102 5.346896 7.144501 5.831238 3.498585 44 H 6.419992 4.446146 4.796317 7.181422 6.979362 45 H 6.339330 6.845380 8.564271 6.879362 4.850029 46 H 4.532384 5.080795 6.087440 4.612829 3.698059 47 H 8.283569 8.682868 10.364393 8.624585 6.868906 48 H 7.016644 7.394586 8.453140 6.966580 6.129117 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418197 4.103061 6.809811 4.130961 4.722909 22 C 6.634617 7.237747 1.373191 7.995888 8.515456 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866106 7.703991 1.467808 9.219245 9.080188 25 C 4.583481 4.098609 7.262497 5.181812 4.745930 26 C 9.093468 9.071747 2.508740 10.461130 10.444406 27 C 8.031935 7.449369 2.476685 9.332394 8.826356 28 C 10.276629 10.049844 3.777743 11.634808 11.433415 29 C 9.346397 8.606792 3.756700 10.627019 9.970108 30 C 10.394022 9.846145 4.267507 11.714316 11.222775 31 C 11.732656 11.054490 5.696758 13.036373 12.418703 32 H 2.754104 3.837006 4.316358 3.981996 4.808245 33 H 4.122629 4.470440 3.578363 5.447832 5.721386 34 H 2.913906 4.171443 4.667888 4.197607 5.168462 35 H 4.574479 3.812152 4.068038 5.598460 4.977181 36 H 3.397581 2.968706 5.339139 4.182328 3.826912 37 H 4.575661 4.603040 4.330642 5.541916 5.561463 38 H 3.983904 2.881599 4.847938 5.033953 4.193095 39 H 3.353242 1.084438 6.520218 3.869964 2.151084 40 H 2.154526 3.869361 8.638892 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321688 4.597426 7.073041 3.959615 5.097028 43 H 7.551609 8.273535 2.218441 8.904090 9.539433 44 H 5.464848 4.624643 7.983971 5.941416 5.158418 45 H 9.236171 9.481601 2.741121 10.608029 10.829784 46 H 7.248697 6.472825 2.661148 8.503898 7.838990 47 H 11.220537 11.088750 4.656949 12.588048 12.471326 48 H 9.671668 8.674384 4.626699 10.894549 10.001356 21 22 23 24 25 21 C 0.000000 22 C 6.830912 0.000000 23 C 4.712972 8.823591 0.000000 24 C 7.818132 2.537824 9.737701 0.000000 25 C 2.087147 7.641169 5.230767 7.970373 0.000000 26 C 8.919989 3.035043 11.051847 1.402920 9.145333 27 C 7.923289 3.766523 9.658374 1.403105 7.717686 28 C 9.957451 4.416211 12.139253 2.424540 9.969404 29 C 9.072202 4.950325 10.880103 2.424688 8.673020 30 C 10.029403 5.215543 12.065328 2.799977 9.757814 31 C 11.259728 6.621172 13.324544 4.229256 10.837067 32 H 4.794826 4.235886 4.841729 5.688578 5.922445 33 H 3.252363 3.764121 6.105016 4.580778 3.887727 34 H 2.648849 4.459149 5.152745 5.927748 4.131731 35 H 6.298037 4.864040 5.739788 4.855321 6.446914 36 H 5.964620 5.803992 4.337256 6.372017 6.411039 37 H 6.875162 4.702332 5.954263 5.378800 7.495197 38 H 3.676529 5.578217 5.086710 5.514818 3.138915 39 H 4.574339 7.202072 3.376877 7.304541 4.135085 40 H 4.612958 8.512981 2.163377 9.950800 5.907851 41 H 5.540612 9.384136 2.145529 9.744868 5.232630 42 H 1.080805 6.891299 4.799889 8.200873 3.147107 43 H 7.560205 1.081076 9.794801 2.946592 8.434241 44 H 3.132076 8.475683 5.778773 8.555209 1.081067 45 H 9.111696 2.745392 11.316580 2.163512 9.562238 46 H 7.258028 4.022661 8.734268 2.146587 6.942377 47 H 10.845761 5.084064 13.141090 3.409975 10.917015 48 H 9.366055 5.891499 11.014411 3.410213 8.734647 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812629 6.127967 8.077158 7.506248 8.384047 33 H 5.692832 4.836618 6.776290 6.072266 6.942394 34 H 6.976405 6.361810 8.189919 7.671541 8.499659 35 H 6.175512 4.653162 7.112680 5.833075 6.969409 36 H 7.656986 6.333584 8.709467 7.566448 8.673579 37 H 6.515650 5.584471 7.613281 6.829156 7.753755 38 H 6.857547 5.123432 7.696288 6.194142 7.411257 39 H 8.699358 6.870713 9.568417 7.934347 9.231991 40 H 11.136051 10.171210 12.359094 11.493724 12.526814 41 H 11.131782 9.360253 12.045737 10.422739 11.726783 42 H 9.237764 8.468670 10.358254 9.676433 10.560773 43 H 2.933860 4.309156 4.265563 5.311134 5.296182 44 H 9.732507 8.151803 10.447825 8.987485 10.109518 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254314 3.315311 0.000000 34 H 9.860558 2.586411 1.779276 0.000000 35 H 8.209484 3.061822 4.262399 4.716025 0.000000 36 H 9.948448 2.505693 4.735633 4.530748 1.776280 37 H 9.061017 2.487798 4.900107 4.856847 1.774644 38 H 8.573005 4.032778 2.551115 3.470922 3.471072 39 H 10.371390 4.285233 4.506256 4.628190 3.475859 40 H 13.875750 4.519556 6.127139 4.669933 6.483467 41 H 12.857395 5.783723 6.574140 6.173511 5.530225 42 H 11.839565 4.719927 3.649178 2.548087 6.703197 43 H 6.631092 5.175624 4.582824 5.225084 5.926548 44 H 11.093464 6.855921 4.776515 5.183204 7.044360 45 H 4.584413 6.847281 5.922247 7.009746 6.633292 46 H 4.601479 5.550365 4.326342 5.843826 3.811762 47 H 2.671109 8.960850 7.679322 9.041076 8.128096 48 H 2.673002 8.033467 6.550657 8.193962 6.060827 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968042 4.812842 0.000000 39 H 3.090799 4.641434 2.413448 0.000000 40 H 5.004393 6.210147 6.009136 4.953679 0.000000 41 H 4.483352 6.254671 4.749603 2.504938 4.301250 42 H 6.199535 7.012996 4.499669 5.237228 4.204092 43 H 6.850909 5.680137 6.555630 8.257517 9.355005 44 H 7.085539 8.241591 3.658948 4.495534 6.698025 45 H 7.966156 6.713285 7.401878 9.220410 11.195448 46 H 5.504471 4.984647 4.192104 5.839710 9.393576 47 H 9.695158 8.521318 8.735847 10.632249 13.276068 48 H 7.813699 7.251144 6.270363 7.896645 11.817914 41 42 43 44 45 41 H 0.000000 42 H 6.003688 0.000000 43 H 10.426752 7.554462 0.000000 44 H 5.441005 4.163721 9.271376 0.000000 45 H 11.588568 9.308034 2.291561 10.231709 0.000000 46 H 8.329005 7.866838 4.771081 7.348455 4.296628 47 H 13.103845 11.201887 4.726094 11.404326 2.462558 48 H 10.348268 10.060837 6.330368 8.927352 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3649288300 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3105849263 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 3024 2443. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2807. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 3348 2807. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000311 -0.000000820 -0.000000584 2 9 0.000000228 -0.000000269 0.000000310 3 9 -0.000000281 0.000000902 0.000000883 4 8 -0.000000171 0.000000397 0.000000197 5 7 0.000000366 -0.000000132 0.000000893 6 7 0.000000022 -0.000000191 -0.000000527 7 7 0.000000088 0.000000221 0.000001138 8 7 0.000000355 0.000000136 0.000001525 9 7 -0.000000173 -0.000000116 -0.000001102 10 6 -0.000000016 0.000000148 0.000000217 11 6 -0.000000032 -0.000000047 -0.000000294 12 6 0.000000228 -0.000000203 0.000000456 13 6 -0.000000082 0.000000324 0.000000412 14 6 -0.000000323 0.000000309 -0.000000578 15 6 0.000000005 -0.000000325 -0.000000466 16 6 0.000000009 0.000000123 0.000000440 17 6 -0.000000312 0.000000749 0.000000464 18 6 0.000000164 -0.000000516 -0.000000664 19 6 -0.000000032 0.000000315 0.000000572 20 6 -0.000000387 0.000000934 0.000000676 21 6 0.000000423 -0.000000176 0.000001242 22 6 0.000000312 -0.000000863 -0.000000798 23 6 -0.000000210 0.000000714 0.000000744 24 6 -0.000000006 -0.000000434 -0.000000814 25 6 0.000000189 0.000000314 0.000001526 26 6 0.000000150 -0.000000736 -0.000001014 27 6 -0.000000114 -0.000000059 -0.000000624 28 6 0.000000112 -0.000000664 -0.000001062 29 6 -0.000000251 0.000000018 -0.000000729 30 6 -0.000000090 -0.000000280 -0.000000933 31 6 -0.000000136 -0.000000190 -0.000001031 32 1 0.000000040 -0.000000208 -0.000000321 33 1 0.000000262 -0.000000326 0.000000366 34 1 0.000000359 -0.000000468 0.000000407 35 1 -0.000000403 0.000000477 -0.000000590 36 1 -0.000000403 0.000000503 -0.000000468 37 1 -0.000000332 0.000000185 -0.000000933 38 1 -0.000000106 0.000000428 0.000000526 39 1 -0.000000381 0.000000909 0.000000457 40 1 0.000000088 0.000000140 0.000000636 41 1 -0.000000510 0.000001257 0.000000771 42 1 0.000000495 -0.000000409 0.000001234 43 1 0.000000448 -0.000001163 -0.000000841 44 1 0.000000125 0.000000520 0.000001746 45 1 0.000000304 -0.000001034 -0.000001108 46 1 -0.000000198 0.000000174 -0.000000482 47 1 0.000000189 -0.000000887 -0.000001251 48 1 -0.000000327 0.000000322 -0.000000625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001746 RMS 0.000000589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000016 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 63 DE= -4.32D-11 DEPred=-1.93D-11 R= 2.24D+00 Trust test= 2.24D+00 RLast= 7.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00150 0.00307 0.00369 0.00469 0.00545 Eigenvalues --- 0.00835 0.01008 0.01312 0.01404 0.01521 Eigenvalues --- 0.01813 0.01863 0.01905 0.02047 0.02060 Eigenvalues --- 0.02122 0.02132 0.02158 0.02163 0.02172 Eigenvalues --- 0.02177 0.02196 0.02201 0.02212 0.02223 Eigenvalues --- 0.02241 0.02244 0.02255 0.02264 0.02430 Eigenvalues --- 0.02475 0.02503 0.02535 0.02815 0.04003 Eigenvalues --- 0.04760 0.04974 0.05068 0.05481 0.05647 Eigenvalues --- 0.05678 0.05700 0.05918 0.06593 0.06732 Eigenvalues --- 0.07450 0.07993 0.08333 0.09210 0.12471 Eigenvalues --- 0.14611 0.15133 0.15814 0.15920 0.16000 Eigenvalues --- 0.16002 0.16002 0.16004 0.16005 0.16014 Eigenvalues --- 0.16015 0.16085 0.16194 0.16639 0.17062 Eigenvalues --- 0.17321 0.19518 0.20308 0.21831 0.22254 Eigenvalues --- 0.22676 0.22828 0.23386 0.23880 0.24053 Eigenvalues --- 0.24553 0.24687 0.24842 0.24995 0.25012 Eigenvalues --- 0.25181 0.25671 0.25868 0.26474 0.27398 Eigenvalues --- 0.28243 0.29051 0.29593 0.31694 0.31945 Eigenvalues --- 0.32856 0.33534 0.34245 0.34418 0.34452 Eigenvalues --- 0.34478 0.34645 0.34759 0.35068 0.35330 Eigenvalues --- 0.35347 0.35372 0.35439 0.35479 0.35544 Eigenvalues --- 0.35664 0.35898 0.35970 0.36076 0.36211 Eigenvalues --- 0.37195 0.41091 0.41775 0.42322 0.42766 Eigenvalues --- 0.42931 0.44772 0.44982 0.45372 0.46013 Eigenvalues --- 0.46494 0.46656 0.47049 0.47470 0.47747 Eigenvalues --- 0.48640 0.49146 0.49703 0.50132 0.52448 Eigenvalues --- 0.52824 0.53914 0.55155 0.56292 0.60690 Eigenvalues --- 0.64496 0.66052 1.26143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-3.09086223D-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= 1.49831842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001452 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 -0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 -0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 -0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 -0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 -0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 0.00000 0.00000 -0.00000 -0.00000 2.09060 A4 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 -0.00000 0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 -0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 -0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 -0.00000 0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 -0.00000 0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 -0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88471 A21 1.91835 -0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 0.00000 0.00000 -0.00000 -0.00000 1.90272 A23 1.88349 0.00000 0.00000 0.00000 0.00000 1.88349 A24 1.89623 0.00000 0.00000 0.00000 0.00000 1.89623 A25 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90749 -0.00000 0.00000 0.00000 0.00000 1.90749 A27 2.14424 -0.00000 0.00000 0.00000 0.00000 2.14424 A28 2.10457 0.00000 0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 -0.00000 0.00000 -0.00000 -0.00000 2.03435 A30 1.91942 0.00000 0.00000 -0.00000 -0.00000 1.91942 A31 1.92874 -0.00000 0.00000 0.00000 0.00000 1.92874 A32 1.92369 0.00000 0.00000 0.00000 0.00000 1.92369 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89485 -0.00000 0.00000 -0.00000 -0.00000 1.89485 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12173 0.00000 0.00000 -0.00000 -0.00000 2.12173 A38 2.17768 0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04553 0.00000 0.00000 -0.00000 -0.00000 2.04553 A41 2.15577 0.00000 0.00000 0.00000 0.00000 2.15577 A42 2.13192 -0.00000 0.00000 -0.00000 -0.00000 2.13192 A43 2.05488 -0.00000 0.00000 -0.00000 -0.00000 2.05488 A44 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637 A45 2.00160 -0.00000 0.00000 0.00000 0.00000 2.00160 A46 2.07282 -0.00000 0.00000 0.00000 0.00000 2.07282 A47 2.20865 0.00000 0.00000 -0.00000 -0.00000 2.20865 A48 2.04913 0.00000 0.00000 -0.00000 -0.00000 2.04913 A49 2.11211 -0.00000 0.00000 -0.00000 -0.00000 2.11211 A50 2.12194 0.00000 0.00000 0.00000 0.00000 2.12194 A51 2.06741 -0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12322 -0.00000 0.00000 -0.00000 -0.00000 2.12322 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 1.92807 0.00000 0.00000 0.00000 0.00000 1.92807 A55 2.14073 0.00000 0.00000 -0.00000 -0.00000 2.14073 A56 2.21437 -0.00000 0.00000 -0.00000 -0.00000 2.21437 A57 1.92199 0.00000 0.00000 -0.00000 -0.00000 1.92199 A58 2.11025 -0.00000 0.00000 0.00000 0.00000 2.11025 A59 2.25088 -0.00000 0.00000 -0.00000 -0.00000 2.25088 A60 2.06926 -0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08615 -0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A63 2.12607 -0.00000 0.00000 -0.00000 -0.00000 2.12607 A64 2.08080 0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.07631 0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 0.00000 0.00000 -0.00000 -0.00000 2.00532 A67 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A68 2.15574 -0.00000 0.00000 -0.00000 -0.00000 2.15574 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 0.00000 0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 -0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 -0.00000 0.00000 -0.00000 -0.00000 2.10427 A75 2.09013 -0.00000 0.00000 -0.00000 -0.00000 2.09013 A76 2.10304 0.00000 0.00000 0.00000 0.00000 2.10304 A77 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A78 2.09068 0.00000 0.00000 -0.00000 -0.00000 2.09068 A79 2.10278 0.00000 0.00000 0.00000 0.00000 2.10278 A80 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A81 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A82 2.09328 0.00000 0.00000 -0.00000 -0.00000 2.09328 A83 2.09586 0.00000 0.00000 -0.00000 -0.00000 2.09586 A84 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12107 -0.00000 0.00000 -0.00000 -0.00000 -3.12107 D3 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D4 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12494 D5 -2.84355 -0.00000 0.00000 0.00000 0.00000 -2.84355 D6 -0.75946 0.00000 0.00000 0.00000 0.00000 -0.75946 D7 1.35325 0.00000 0.00000 0.00000 0.00000 1.35325 D8 3.00371 0.00000 0.00000 -0.00000 -0.00000 3.00371 D9 0.01494 0.00000 0.00000 0.00000 0.00000 0.01494 D10 -1.01660 0.00000 0.00000 -0.00000 -0.00000 -1.01661 D11 1.06004 -0.00000 0.00000 -0.00000 -0.00000 1.06003 D12 3.12999 0.00000 0.00000 -0.00000 -0.00000 3.12999 D13 1.93670 -0.00000 0.00000 -0.00000 -0.00000 1.93670 D14 -2.26985 -0.00000 0.00000 -0.00000 -0.00000 -2.26985 D15 -0.19990 -0.00000 0.00000 -0.00000 -0.00000 -0.19990 D16 -0.02238 0.00000 0.00000 0.00000 0.00000 -0.02238 D17 3.12538 -0.00000 0.00000 -0.00000 -0.00000 3.12538 D18 -2.99073 0.00000 0.00000 0.00000 0.00000 -2.99073 D19 0.15703 0.00000 0.00000 0.00000 0.00000 0.15703 D20 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D21 3.12163 0.00000 0.00000 0.00000 0.00000 3.12163 D22 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D23 -3.12624 -0.00000 0.00000 0.00000 0.00000 -3.12623 D24 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D25 3.13091 0.00000 0.00000 -0.00000 -0.00000 3.13091 D26 0.01887 -0.00000 0.00000 -0.00000 -0.00000 0.01887 D27 -3.12921 -0.00000 0.00000 -0.00000 -0.00000 -3.12921 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13961 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0.00000 -0.00000 -0.00000 1.21255 D48 -3.04562 -0.00000 0.00000 -0.00000 -0.00000 -3.04563 D49 0.08833 -0.00000 0.00000 -0.00000 -0.00000 0.08833 D50 1.16823 0.00000 0.00000 -0.00000 -0.00000 1.16823 D51 -1.98101 0.00000 0.00000 -0.00000 -0.00000 -1.98101 D52 -0.94312 -0.00000 0.00000 -0.00000 -0.00000 -0.94312 D53 2.19084 -0.00000 0.00000 -0.00000 -0.00000 2.19084 D54 1.11654 0.00000 0.00000 -0.00000 -0.00000 1.11654 D55 -0.98093 0.00000 0.00000 -0.00000 -0.00000 -0.98093 D56 -3.07539 0.00000 0.00000 -0.00000 -0.00000 -3.07539 D57 -1.04883 -0.00000 0.00000 -0.00000 -0.00000 -1.04883 D58 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D59 1.04243 -0.00000 0.00000 -0.00000 -0.00000 1.04243 D60 -3.12007 0.00000 0.00000 -0.00000 -0.00000 -3.12007 D61 1.06564 0.00000 0.00000 -0.00000 -0.00000 1.06564 D62 -1.02881 0.00000 0.00000 -0.00000 -0.00000 -1.02881 D63 1.88620 0.00000 0.00000 0.00000 0.00000 1.88620 D64 -1.23837 0.00000 0.00000 0.00000 0.00000 -1.23837 D65 -2.23458 0.00000 0.00000 0.00000 0.00000 -2.23457 D66 0.92404 0.00000 0.00000 0.00000 0.00000 0.92404 D67 -0.14771 0.00000 0.00000 0.00000 0.00000 -0.14771 D68 3.01090 0.00000 0.00000 0.00000 0.00000 3.01090 D69 -0.00382 0.00000 0.00000 0.00000 0.00000 -0.00382 D70 3.12942 0.00000 0.00000 -0.00000 -0.00000 3.12942 D71 -3.13806 0.00000 0.00000 0.00000 0.00000 -3.13806 D72 -0.00482 0.00000 0.00000 0.00000 0.00000 -0.00482 D73 -3.13185 -0.00000 0.00000 0.00000 0.00000 -3.13185 D74 0.01679 0.00000 0.00000 0.00000 0.00000 0.01679 D75 0.00257 -0.00000 0.00000 -0.00000 -0.00000 0.00257 D76 -3.13198 0.00000 0.00000 -0.00000 -0.00000 -3.13198 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D79 0.00318 0.00000 0.00000 -0.00000 -0.00000 0.00318 D80 -3.13574 -0.00000 0.00000 -0.00000 -0.00000 -3.13574 D81 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D82 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D83 3.13550 -0.00000 0.00000 -0.00000 -0.00000 3.13550 D84 -0.00688 -0.00000 0.00000 0.00000 0.00000 -0.00688 D85 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.12485 0.00000 0.00000 0.00000 0.00000 -3.12485 D87 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D88 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D89 -2.95861 0.00000 0.00000 0.00002 0.00002 -2.95858 D90 0.18580 0.00000 0.00000 0.00002 0.00002 0.18582 D91 0.20000 0.00000 0.00000 0.00002 0.00002 0.20002 D92 -2.93879 0.00000 0.00000 0.00002 0.00002 -2.93876 D93 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D94 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D95 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00291 0.00000 0.00000 0.00000 0.00000 -0.00291 D99 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D100 3.13945 -0.00000 0.00000 0.00000 0.00000 3.13945 D101 -3.12983 -0.00000 0.00000 0.00000 0.00000 -3.12983 D102 0.02596 0.00000 0.00000 0.00000 0.00000 0.02596 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D104 -3.11844 0.00000 0.00000 0.00000 0.00000 -3.11844 D105 3.13140 -0.00000 0.00000 -0.00000 -0.00000 3.13140 D106 -0.00692 0.00000 0.00000 -0.00000 -0.00000 -0.00692 D107 -0.00746 -0.00000 0.00000 -0.00000 -0.00000 -0.00746 D108 3.13740 0.00000 0.00000 -0.00000 -0.00000 3.13740 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13922 D111 3.12324 0.00000 0.00000 -0.00000 -0.00000 3.12324 D112 -0.01164 -0.00000 0.00000 -0.00000 -0.00000 -0.01164 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13818 D115 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D116 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D117 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D118 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D119 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D120 -0.00560 -0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.054043D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664393 2.622772 2 9 0 -3.555853 -0.969124 1.768341 3 9 0 -6.961813 -0.892988 -1.449281 4 8 0 -0.770954 0.251585 -1.224667 5 7 0 -2.109158 1.983785 0.749134 6 7 0 1.548943 -1.080076 0.259552 7 7 0 -1.832911 2.689715 -0.368506 8 7 0 -3.694805 3.487539 0.625633 9 7 0 8.590526 0.980012 -1.725800 10 6 0 -1.492861 -0.226086 -0.115077 11 6 0 -0.877929 -1.596630 0.293747 12 6 0 -1.355127 0.789132 1.047524 13 6 0 -2.971501 -0.419452 -0.464912 14 6 0 -0.803470 -2.546288 -0.903087 15 6 0 0.481906 -1.425986 0.908983 16 6 0 -3.932427 -0.776905 0.480848 17 6 0 -3.422348 -0.231634 -1.772447 18 6 0 2.645810 -0.977209 1.082637 19 6 0 -5.275403 -0.941793 0.182412 20 6 0 -4.759812 -0.387379 -2.124193 21 6 0 -3.227279 2.461616 1.316797 22 6 0 2.399121 -1.256207 2.404363 23 6 0 -5.667105 -0.739847 -1.134726 24 6 0 3.931033 -0.573823 0.499594 25 6 0 -2.812036 3.580254 -0.395630 26 6 0 5.129832 -0.655502 1.223744 27 6 0 3.964118 -0.089697 -0.816929 28 6 0 6.329470 -0.255699 0.656720 29 6 0 5.158980 0.311327 -1.394547 30 6 0 6.349579 0.232053 -0.658452 31 6 0 7.584878 0.644233 -1.247508 32 1 0 -1.542633 -2.019848 1.054491 33 1 0 -0.300449 1.052195 1.158483 34 1 0 -1.726034 0.385134 1.988277 35 1 0 -0.126066 -2.143106 -1.657131 36 1 0 -1.792349 -2.676712 -1.350642 37 1 0 -0.432895 -3.524761 -0.586501 38 1 0 -0.969625 1.204755 -1.298570 39 1 0 -2.689634 0.037781 -2.525143 40 1 0 -5.988799 -1.215292 0.951098 41 1 0 -5.101278 -0.239694 -3.142955 42 1 0 -3.649755 2.040216 2.217949 43 1 0 3.081136 -1.233108 3.242842 44 1 0 -2.880748 4.322619 -1.178495 45 1 0 5.131372 -1.047082 2.236256 46 1 0 3.035134 -0.032049 -1.374354 47 1 0 7.254509 -0.322923 1.220344 48 1 0 5.179369 0.688159 -2.412212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443495 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558928 4.266601 6.299780 0.000000 5 N 4.998842 3.442584 6.054511 2.947405 0.000000 6 N 2.562470 5.324255 8.682630 3.059109 4.796732 7 N 5.879790 4.574029 6.348973 2.793786 1.350469 8 N 7.090684 4.602927 5.845308 4.737501 2.188791 9 N 9.348450 12.788381 15.667158 9.403141 11.027969 10 C 3.819711 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367644 2.394353 3.813486 12 C 3.595590 2.907617 6.363842 2.406878 1.443882 13 C 4.992526 2.372978 4.137125 2.422793 2.827205 14 C 3.952136 4.147238 6.399759 2.816481 4.995620 15 C 1.750776 4.153398 7.826522 2.989375 4.285523 16 C 5.224043 1.355136 3.593891 3.736507 3.319292 17 C 6.226584 3.619240 3.615195 2.750174 3.604292 18 C 2.538183 6.239461 9.936001 4.302077 5.611455 19 C 6.539889 2.339395 2.347080 4.867657 4.348021 20 C 7.383138 4.115795 2.357955 4.138648 4.572132 21 C 5.877057 3.475893 5.731605 4.168550 1.341924 22 C 1.713894 5.995719 10.129638 5.049027 5.793264 23 C 7.492606 3.596909 1.341143 4.996330 4.860667 24 C 3.977811 7.603909 11.070414 5.075732 6.564109 25 C 7.021224 5.092433 6.191988 3.991660 2.086440 26 C 4.708228 8.708391 12.385853 6.452659 7.719720 27 C 4.964738 8.000436 10.973655 4.764833 6.605797 28 C 6.082118 9.973178 13.472178 7.362946 8.731224 29 C 6.284173 9.359045 12.180599 5.932668 7.760046 30 C 6.762408 10.268872 13.382237 7.143036 8.752147 31 C 8.187731 11.653932 14.629079 8.365083 9.987757 32 H 2.799489 2.380473 6.075047 3.308997 4.055030 33 H 3.259632 3.880118 7.413362 2.557686 2.075297 34 H 3.275456 2.287055 6.392478 3.354552 2.058628 35 H 4.394583 4.987538 6.952225 2.517430 5.172427 36 H 4.823996 3.969113 5.469438 3.103875 5.121490 37 H 3.893215 4.672197 7.092065 3.844780 5.910826 38 H 5.153871 4.562923 6.350555 0.976455 2.469517 39 H 6.420450 4.494241 4.502813 2.327720 3.852892 40 H 6.956524 2.578315 2.610068 5.840512 5.032544 41 H 8.336568 5.200119 2.599406 4.761606 5.389341 42 H 5.765109 3.044191 5.746476 4.830973 2.129330 43 H 2.451460 6.803930 11.090199 6.082890 6.595918 44 H 7.966715 6.094437 6.628044 4.585486 3.127499 45 H 4.442548 8.700167 12.643261 6.964336 7.988928 46 H 4.885517 7.361776 10.034230 3.819576 5.919166 47 H 6.788877 10.843515 14.476038 8.409293 9.655113 48 H 7.107342 9.824851 12.281513 6.083355 8.049557 6 7 8 9 10 6 N 0.000000 7 N 5.103207 0.000000 8 N 6.963765 2.256432 0.000000 9 N 7.600624 10.649572 12.757206 0.000000 10 C 3.181543 2.946482 4.380437 10.282207 0.000000 11 C 2.481472 4.441095 5.821831 10.018448 1.556813 12 C 3.542380 2.417774 3.596316 10.326847 1.549607 13 C 4.625547 3.312491 4.120320 11.714470 1.531716 14 C 3.005886 5.362952 6.863226 10.067711 2.545497 15 C 1.296140 4.891764 6.455071 8.858929 2.527481 16 C 5.494206 4.140872 4.273513 12.836683 2.570995 17 C 5.437151 3.609936 4.433653 12.073915 2.543586 18 C 1.375197 5.967503 7.768284 6.859861 4.373477 19 C 6.826182 5.034095 4.723740 14.127937 3.861135 20 C 6.779562 4.595399 4.869371 13.426094 3.838689 21 C 6.039342 2.199213 1.322424 12.292806 3.504600 22 C 2.313879 6.416323 7.924831 7.771256 4.749342 23 C 7.357384 5.200964 4.985943 14.373146 4.327580 24 C 2.447093 6.680369 8.640831 5.392370 5.469676 25 C 6.416079 1.323813 1.353091 11.770686 4.038212 26 C 3.732653 7.887049 9.767126 4.832299 6.770296 27 C 2.823603 6.444514 8.575355 4.834664 5.503618 28 C 4.867318 8.737907 10.700416 3.509381 7.860369 29 C 4.207662 7.456275 9.620757 3.511748 6.795060 30 C 5.060684 8.548527 10.636574 2.592396 7.874579 31 C 6.455771 9.677365 11.782372 1.163117 9.189406 32 H 3.327603 4.928404 5.928497 10.927493 2.141950 33 H 2.962247 2.713229 4.211471 9.347392 2.162824 34 H 3.982562 3.298021 3.918900 10.980877 2.202739 35 H 2.758507 5.284888 7.046353 9.259458 2.814431 36 H 4.038094 5.455710 6.747073 11.014375 2.760775 37 H 3.258829 6.373953 7.828262 10.149537 3.496716 38 H 3.740505 1.953302 4.042310 9.572331 1.929180 39 H 5.193232 3.523891 4.778974 11.347632 2.703758 40 H 7.570605 5.853361 5.242610 14.984721 4.725327 41 H 7.517229 5.192420 5.483858 13.818883 4.710510 42 H 6.371656 3.226844 2.152265 12.903553 3.902734 43 H 3.357239 7.251085 8.663006 7.742008 5.762912 44 H 7.132970 2.102480 2.148238 11.960882 4.873173 45 H 4.091729 8.321639 10.052776 5.636732 7.076953 46 H 2.444745 5.667239 7.853632 5.657752 4.703846 47 H 5.835229 9.704723 11.608652 3.487455 8.849249 48 H 4.842001 7.573311 9.788565 3.491752 7.115569 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851801 4.482293 17 C 3.550555 3.642472 1.395775 3.601657 4.884644 18 C 3.663709 4.373636 5.853220 4.278158 2.216762 19 C 4.447357 4.371852 2.449456 4.873489 5.823140 20 C 4.730511 4.799567 2.439733 4.669543 6.144467 21 C 4.799525 2.524810 3.397126 5.990146 5.388676 22 C 3.912754 4.485399 6.146257 4.781226 2.437355 23 C 5.070583 5.068841 2.795994 5.193441 6.515970 24 C 4.920836 5.486470 6.971304 5.317297 3.576346 25 C 5.569213 3.463472 4.003482 6.467330 6.133067 26 C 6.151733 6.646256 8.278821 6.580468 4.721857 27 C 5.191327 5.704637 6.952371 5.363968 4.109773 28 C 7.340058 7.765142 9.369789 7.652361 5.968853 29 C 6.552474 6.973205 8.216020 6.630106 5.495409 30 C 7.515826 7.910953 9.345825 7.677573 6.295675 31 C 8.889096 9.231026 10.638657 8.981226 7.706391 32 H 1.095297 2.815240 2.628976 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741915 1.088946 2.866476 4.219519 3.052873 35 H 2.160986 4.174179 3.533960 1.090877 2.732916 36 H 2.169506 4.237268 2.696320 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709343 3.775491 3.728408 39 H 3.728232 3.887079 2.129099 3.586933 4.898418 40 H 5.167060 5.049547 3.426738 5.665438 6.474271 41 H 5.611494 5.714214 3.426394 5.367358 6.999817 42 H 4.961071 2.863639 3.702397 6.235241 5.549647 43 H 4.950102 5.346897 7.144501 5.831238 3.498585 44 H 6.419992 4.446146 4.796319 7.181422 6.979360 45 H 6.339326 6.845395 8.564274 6.879349 4.850026 46 H 4.532388 5.080770 6.087433 4.612848 3.698062 47 H 8.283566 8.682878 10.364396 8.624577 6.868904 48 H 7.016647 7.394565 8.453133 6.966596 6.129118 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608742 6.747587 0.000000 19 C 1.385581 2.785608 7.972281 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418196 4.103058 6.809811 4.130961 4.722906 22 C 6.634617 7.237748 1.373191 7.995889 8.515456 23 C 2.370772 2.388284 8.606834 1.388908 1.387969 24 C 7.866105 7.703991 1.467808 9.219244 9.080187 25 C 4.583484 4.098609 7.262494 5.181816 4.745932 26 C 9.093469 9.071748 2.508740 10.461131 10.444407 27 C 8.031931 7.449365 2.476685 9.332390 8.826353 28 C 10.276630 10.049845 3.777742 11.634809 11.433416 29 C 9.346392 8.606789 3.756700 10.627015 9.970106 30 C 10.394020 9.846144 4.267507 11.714314 11.222774 31 C 11.732654 11.054489 5.696757 13.036371 12.418702 32 H 2.754104 3.837006 4.316358 3.981996 4.808246 33 H 4.122629 4.470440 3.578362 5.447832 5.721386 34 H 2.913906 4.171442 4.667888 4.197607 5.168461 35 H 4.574478 3.812152 4.068039 5.598459 4.977181 36 H 3.397581 2.968707 5.339139 4.182327 3.826913 37 H 4.575661 4.603041 4.330642 5.541916 5.561464 38 H 3.983905 2.881601 4.847936 5.033955 4.193097 39 H 3.353242 1.084438 6.520218 3.869965 2.151084 40 H 2.154526 3.869361 8.638891 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321686 4.597422 7.073042 3.959611 5.097023 43 H 7.551609 8.273535 2.218441 8.904091 9.539433 44 H 5.464851 4.624645 7.983968 5.941421 5.158421 45 H 9.236174 9.481603 2.741120 10.608031 10.829785 46 H 7.248690 6.472819 2.661148 8.503892 7.838986 47 H 11.220540 11.088752 4.656948 12.588050 12.471327 48 H 9.671662 8.674379 4.626699 10.894543 10.001353 21 22 23 24 25 21 C 0.000000 22 C 6.830914 0.000000 23 C 4.712970 8.823592 0.000000 24 C 7.818129 2.537823 9.737700 0.000000 25 C 2.087147 7.641169 5.230770 7.970368 0.000000 26 C 8.920000 3.035044 11.051848 1.402920 9.145342 27 C 7.923268 3.766521 9.658371 1.403105 7.717661 28 C 9.957458 4.416211 12.139254 2.424540 9.969409 29 C 9.072182 4.950323 10.880100 2.424688 8.672994 30 C 10.029395 5.215542 12.065326 2.799977 9.757802 31 C 11.259719 6.621171 13.324542 4.229256 10.837053 32 H 4.794826 4.235886 4.841729 5.688578 5.922446 33 H 3.252364 3.764122 6.105016 4.580776 3.887727 34 H 2.648849 4.459151 5.152744 5.927747 4.131732 35 H 6.298035 4.864040 5.739787 4.855323 6.446912 36 H 5.964619 5.803991 4.337257 6.372018 6.411039 37 H 6.875162 4.702331 5.954263 5.378801 7.495197 38 H 3.676527 5.578216 5.086712 5.514815 3.138913 39 H 4.574336 7.202073 3.376877 7.304541 4.135084 40 H 4.612958 8.512981 2.163377 9.950799 5.907855 41 H 5.540609 9.384136 2.145529 9.744868 5.232631 42 H 1.080805 6.891303 4.799884 8.200872 3.147107 43 H 7.560207 1.081076 9.794801 2.946590 8.434240 44 H 3.132076 8.475682 5.778777 8.555202 1.081067 45 H 9.111719 2.745394 11.316581 2.163512 9.562259 46 H 7.257995 4.022658 8.734264 2.146587 6.942336 47 H 10.845776 5.084065 13.141092 3.409975 10.917028 48 H 9.366024 5.891496 11.014407 3.410213 8.734608 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812627 6.127969 8.077156 7.506250 8.384047 33 H 5.692841 4.836600 6.776295 6.072249 6.942388 34 H 6.976413 6.361798 8.189924 7.671529 8.499655 35 H 6.175506 4.653175 7.112676 5.833087 6.969412 36 H 7.656980 6.333594 8.709463 7.566457 8.673582 37 H 6.515640 5.584486 7.613274 6.829171 7.753759 38 H 6.857551 5.123417 7.696290 6.194128 7.411251 39 H 8.699359 6.870710 9.568418 7.934344 9.231990 40 H 11.136052 10.171206 12.359095 11.493719 12.526812 41 H 11.131782 9.360251 12.045737 10.422737 11.726782 42 H 9.237776 8.468653 10.358263 9.676415 10.560768 43 H 2.933862 4.309152 4.265563 5.311129 5.296179 44 H 9.732515 8.151776 10.447829 8.987456 10.109506 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254308 3.315311 0.000000 34 H 9.860553 2.586412 1.779276 0.000000 35 H 8.209488 3.061822 4.262399 4.716025 0.000000 36 H 9.948452 2.505693 4.735633 4.530748 1.776280 37 H 9.061022 2.487798 4.900106 4.856847 1.774644 38 H 8.572999 4.032778 2.551114 3.470922 3.471071 39 H 10.371389 4.285234 4.506256 4.628190 3.475859 40 H 13.875748 4.519556 6.127139 4.669932 6.483466 41 H 12.857395 5.783723 6.574140 6.173510 5.530225 42 H 11.839558 4.719928 3.649179 2.548088 6.703195 43 H 6.631089 5.175624 4.582824 5.225086 5.926548 44 H 11.093449 6.855922 4.776514 5.183204 7.044358 45 H 4.584413 6.847276 5.922266 7.009761 6.633278 46 H 4.601479 5.550369 4.326311 5.843805 3.811786 47 H 2.671109 8.960847 7.679334 9.041086 8.128088 48 H 2.673002 8.033470 6.550633 8.193944 6.060845 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812841 0.000000 39 H 3.090799 4.641434 2.413449 0.000000 40 H 5.004393 6.210147 6.009138 4.953679 0.000000 41 H 4.483352 6.254672 4.749605 2.504938 4.301250 42 H 6.199533 7.012996 4.499667 5.237223 4.204090 43 H 6.850909 5.680137 6.555628 8.257517 9.355005 44 H 7.085540 8.241591 3.658947 4.495534 6.698030 45 H 7.966144 6.713264 7.401887 9.220411 11.195451 46 H 5.504489 4.984674 4.192079 5.839705 9.393570 47 H 9.695150 8.521305 8.735852 10.632251 13.276070 48 H 7.813714 7.251167 6.270343 7.896641 11.817908 41 42 43 44 45 41 H 0.000000 42 H 6.003683 0.000000 43 H 10.426753 7.554466 0.000000 44 H 5.441008 4.163721 9.271375 0.000000 45 H 11.588568 9.308058 2.291569 10.231730 0.000000 46 H 8.329002 7.866808 4.771075 7.348412 4.296628 47 H 13.103846 11.201903 4.726096 11.404338 2.462559 48 H 10.348266 10.060809 6.330362 8.927309 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864657 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3650593329 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3107154194 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1901. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2271. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3348 2943. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000319 -0.000000828 -0.000000591 2 9 0.000000227 -0.000000269 0.000000291 3 9 -0.000000304 0.000000897 0.000000887 4 8 -0.000000148 0.000000376 0.000000240 5 7 0.000000184 -0.000000037 0.000000990 6 7 -0.000000041 -0.000000186 -0.000000553 7 7 0.000000244 0.000000233 0.000001003 8 7 0.000000426 -0.000000016 0.000001701 9 7 -0.000000253 -0.000000146 -0.000001068 10 6 -0.000000037 0.000000077 0.000000172 11 6 -0.000000102 0.000000027 -0.000000318 12 6 0.000000256 -0.000000247 0.000000466 13 6 -0.000000126 0.000000352 0.000000317 14 6 -0.000000306 0.000000288 -0.000000614 15 6 0.000000113 -0.000000306 -0.000000456 16 6 0.000000061 0.000000128 0.000000434 17 6 -0.000000259 0.000000733 0.000000568 18 6 0.000000037 -0.000000516 -0.000000751 19 6 0.000000014 0.000000304 0.000000656 20 6 -0.000000332 0.000000943 0.000000673 21 6 0.000000334 -0.000000122 0.000001240 22 6 0.000000326 -0.000000888 -0.000000686 23 6 -0.000000250 0.000000726 0.000000664 24 6 0.000000088 -0.000000445 -0.000000748 25 6 0.000000122 0.000000300 0.000001532 26 6 0.000000160 -0.000000718 -0.000000997 27 6 -0.000000160 -0.000000077 -0.000000671 28 6 0.000000068 -0.000000680 -0.000000984 29 6 -0.000000228 0.000000016 -0.000000772 30 6 -0.000000124 -0.000000288 -0.000000934 31 6 0.000000038 -0.000000134 -0.000001106 32 1 0.000000043 -0.000000210 -0.000000316 33 1 0.000000292 -0.000000324 0.000000373 34 1 0.000000355 -0.000000458 0.000000399 35 1 -0.000000416 0.000000469 -0.000000571 36 1 -0.000000390 0.000000506 -0.000000462 37 1 -0.000000338 0.000000189 -0.000000925 38 1 -0.000000132 0.000000445 0.000000508 39 1 -0.000000405 0.000000906 0.000000470 40 1 0.000000061 0.000000135 0.000000632 41 1 -0.000000521 0.000001258 0.000000768 42 1 0.000000543 -0.000000370 0.000001150 43 1 0.000000446 -0.000001177 -0.000000822 44 1 0.000000146 0.000000529 0.000001716 45 1 0.000000298 -0.000000991 -0.000001117 46 1 -0.000000217 0.000000149 -0.000000489 47 1 0.000000204 -0.000000859 -0.000001248 48 1 -0.000000317 0.000000303 -0.000000651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001716 RMS 0.000000588 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 0.000000033 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 64 DE= 2.36D-11 DEPred=-2.05D-12 R=-1.15D+01 Trust test=-1.15D+01 RLast= 4.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00121 0.00326 0.00369 0.00480 0.00544 Eigenvalues --- 0.00831 0.01008 0.01336 0.01407 0.01521 Eigenvalues --- 0.01813 0.01863 0.01905 0.02047 0.02060 Eigenvalues --- 0.02122 0.02132 0.02158 0.02164 0.02172 Eigenvalues --- 0.02177 0.02196 0.02201 0.02212 0.02223 Eigenvalues --- 0.02242 0.02244 0.02255 0.02264 0.02434 Eigenvalues --- 0.02482 0.02500 0.02544 0.02814 0.04004 Eigenvalues --- 0.04770 0.04977 0.05082 0.05503 0.05649 Eigenvalues --- 0.05684 0.05700 0.05933 0.06601 0.06730 Eigenvalues --- 0.07454 0.07989 0.08342 0.09211 0.12484 Eigenvalues --- 0.14619 0.15186 0.15827 0.15929 0.16000 Eigenvalues --- 0.16002 0.16002 0.16004 0.16005 0.16013 Eigenvalues --- 0.16017 0.16087 0.16196 0.16639 0.17067 Eigenvalues --- 0.17341 0.19517 0.20331 0.21842 0.22263 Eigenvalues --- 0.22685 0.22841 0.23393 0.23895 0.24077 Eigenvalues --- 0.24562 0.24719 0.24842 0.24997 0.25021 Eigenvalues --- 0.25188 0.25681 0.25869 0.26474 0.27400 Eigenvalues --- 0.28245 0.29066 0.29591 0.31715 0.31973 Eigenvalues --- 0.32864 0.33542 0.34236 0.34419 0.34453 Eigenvalues --- 0.34478 0.34643 0.34766 0.35070 0.35330 Eigenvalues --- 0.35351 0.35373 0.35441 0.35481 0.35544 Eigenvalues --- 0.35663 0.35900 0.35976 0.36073 0.36212 Eigenvalues --- 0.37183 0.41159 0.41804 0.42326 0.42801 Eigenvalues --- 0.42946 0.44757 0.45038 0.45385 0.45986 Eigenvalues --- 0.46493 0.46664 0.47044 0.47470 0.47746 Eigenvalues --- 0.48663 0.49124 0.49719 0.50147 0.52441 Eigenvalues --- 0.52829 0.53934 0.55222 0.56284 0.60668 Eigenvalues --- 0.64490 0.66138 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-2.20441505D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.21397155D-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 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 -0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 -0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 -0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 -0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 -0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59495 0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77376 R34 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65149 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 -0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 -0.00000 0.00000 -0.00000 -0.00000 1.86151 A3 2.09060 0.00000 0.00000 0.00000 0.00000 2.09060 A4 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 -0.00000 0.00000 -0.00000 -0.00000 2.26832 A6 1.95702 -0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 -0.00000 0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 0.00000 0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 0.00000 0.00000 -0.00000 -0.00000 1.90030 A11 1.93689 -0.00000 0.00000 0.00000 0.00000 1.93689 A12 1.92264 -0.00000 0.00000 -0.00000 -0.00000 1.92264 A13 1.90726 0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.94453 -0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 -0.00000 0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 0.00000 0.00000 -0.00000 -0.00000 1.92505 A19 1.91038 -0.00000 0.00000 -0.00000 -0.00000 1.91038 A20 1.88471 0.00000 0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 0.00000 0.00000 0.00000 0.00000 1.91835 A22 1.90272 -0.00000 0.00000 0.00000 0.00000 1.90273 A23 1.88349 -0.00000 0.00000 -0.00000 -0.00000 1.88349 A24 1.89623 -0.00000 0.00000 -0.00000 -0.00000 1.89623 A25 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90749 0.00000 0.00000 -0.00000 -0.00000 1.90749 A27 2.14424 -0.00000 0.00000 -0.00000 -0.00000 2.14424 A28 2.10457 -0.00000 0.00000 0.00000 0.00000 2.10457 A29 2.03435 0.00000 0.00000 0.00000 0.00000 2.03435 A30 1.91942 -0.00000 0.00000 0.00000 0.00000 1.91942 A31 1.92874 0.00000 0.00000 -0.00000 -0.00000 1.92874 A32 1.92369 -0.00000 0.00000 -0.00000 -0.00000 1.92369 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89706 A35 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12173 -0.00000 0.00000 0.00000 0.00000 2.12173 A38 2.17768 -0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04553 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2.11025 A59 2.25088 0.00000 0.00000 0.00000 0.00000 2.25088 A60 2.06926 0.00000 0.00000 -0.00000 -0.00000 2.06926 A61 2.08615 0.00000 0.00000 0.00000 0.00000 2.08615 A62 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A63 2.12607 -0.00000 0.00000 0.00000 0.00000 2.12607 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.07631 0.00000 0.00000 -0.00000 -0.00000 2.07631 A66 2.00532 0.00000 0.00000 0.00000 0.00000 2.00532 A67 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A68 2.15574 0.00000 0.00000 0.00000 0.00000 2.15574 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09860 -0.00000 0.00000 0.00000 0.00000 2.09860 A71 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A72 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A73 2.07171 -0.00000 0.00000 -0.00000 -0.00000 2.07171 A74 2.10427 0.00000 0.00000 0.00000 0.00000 2.10427 A75 2.09013 0.00000 0.00000 0.00000 0.00000 2.09013 A76 2.10304 0.00000 0.00000 0.00000 0.00000 2.10304 A77 2.08999 -0.00000 0.00000 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0.00000 0.00000 -0.00560 D121 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000380 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.440106D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748931 -1.664396 2.622761 2 9 0 -3.555852 -0.969139 1.768330 3 9 0 -6.961809 -0.892976 -1.449295 4 8 0 -0.770953 0.251610 -1.224659 5 7 0 -2.109168 1.983781 0.749163 6 7 0 1.548946 -1.080072 0.259545 7 7 0 -1.832932 2.689722 -0.368472 8 7 0 -3.694828 3.487522 0.625683 9 7 0 8.590540 0.979969 -1.725814 10 6 0 -1.492860 -0.226077 -0.115077 11 6 0 -0.877927 -1.596624 0.293732 12 6 0 -1.355129 0.789128 1.047536 13 6 0 -2.971500 -0.419442 -0.464916 14 6 0 -0.803463 -2.546269 -0.903112 15 6 0 0.481908 -1.425984 0.908972 16 6 0 -3.932427 -0.776907 0.480839 17 6 0 -3.422345 -0.231613 -1.772450 18 6 0 2.645811 -0.977206 1.082633 19 6 0 -5.275401 -0.941795 0.182400 20 6 0 -4.759808 -0.387356 -2.124199 21 6 0 -3.227291 2.461597 1.316836 22 6 0 2.399118 -1.256209 2.404357 23 6 0 -5.667102 -0.739836 -1.134738 24 6 0 3.931037 -0.573824 0.499591 25 6 0 -2.812066 3.580252 -0.395584 26 6 0 5.129821 -0.655403 1.223779 27 6 0 3.964141 -0.089802 -0.816969 28 6 0 6.329461 -0.255611 0.656752 29 6 0 5.159005 0.311210 -1.394591 30 6 0 6.349588 0.232032 -0.658461 31 6 0 7.584889 0.644200 -1.247519 32 1 0 -1.542631 -2.019851 1.054471 33 1 0 -0.300452 1.052194 1.158496 34 1 0 -1.726032 0.385117 1.988286 35 1 0 -0.126056 -2.143081 -1.657149 36 1 0 -1.792341 -2.676688 -1.350672 37 1 0 -0.432890 -3.524746 -0.586533 38 1 0 -0.969634 1.204777 -1.298557 39 1 0 -2.689630 0.037812 -2.525142 40 1 0 -5.988798 -1.215303 0.951081 41 1 0 -5.101273 -0.239663 -3.142960 42 1 0 -3.649758 2.040186 2.217986 43 1 0 3.081130 -1.233121 3.242840 44 1 0 -2.880786 4.322624 -1.178443 45 1 0 5.131348 -1.046892 2.236326 46 1 0 3.035169 -0.032227 -1.374422 47 1 0 7.254487 -0.322757 1.220405 48 1 0 5.179408 0.687958 -2.412287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443490 0.000000 3 F 8.753984 4.686091 0.000000 4 O 4.558922 4.266600 6.299781 0.000000 5 N 4.998829 3.442576 6.054509 2.947407 0.000000 6 N 2.562469 5.324256 8.682632 3.059113 4.796740 7 N 5.879782 4.574018 6.348959 2.793787 1.350469 8 N 7.090669 4.602910 5.845294 4.737504 2.188791 9 N 9.348454 12.788390 15.667161 9.403149 11.028005 10 C 3.819705 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367644 2.394352 3.813484 12 C 3.595579 2.907616 6.363843 2.406878 1.443882 13 C 4.992521 2.372978 4.137125 2.422793 2.827204 14 C 3.952139 4.147239 6.399759 2.816482 4.995620 15 C 1.750775 4.153398 7.826522 2.989375 4.285523 16 C 5.224038 1.355136 3.593890 3.736507 3.319287 17 C 6.226580 3.619239 3.615195 2.750174 3.604294 18 C 2.538183 6.239461 9.936001 4.302077 5.611459 19 C 6.539885 2.339395 2.347080 4.867657 4.348016 20 C 7.383134 4.115794 2.357955 4.138649 4.572132 21 C 5.877040 3.475881 5.731602 4.168553 1.341924 22 C 1.713894 5.995716 10.129636 5.049023 5.793258 23 C 7.492602 3.596909 1.341143 4.996331 4.860665 24 C 3.977812 7.603912 11.070416 5.075735 6.564121 25 C 7.021213 5.092416 6.191966 3.991662 2.086440 26 C 4.708228 8.708380 12.385850 6.452647 7.719683 27 C 4.964742 8.000456 10.973664 4.764859 6.605875 28 C 6.082119 9.973171 13.472175 7.362938 8.731200 29 C 6.284177 9.359065 12.180607 5.932692 7.760123 30 C 6.762412 10.268879 13.382240 7.143043 8.752175 31 C 8.187735 11.653941 14.629083 8.365091 9.987790 32 H 2.799489 2.380473 6.075046 3.308996 4.055027 33 H 3.259623 3.880118 7.413362 2.557682 2.075297 34 H 3.275440 2.287057 6.392483 3.354552 2.058627 35 H 4.394584 4.987540 6.952229 2.517435 5.172432 36 H 4.823999 3.969115 5.469438 3.103874 5.121489 37 H 3.893221 4.672195 7.092062 3.844782 5.910825 38 H 5.153868 4.562919 6.350547 0.976454 2.469522 39 H 6.420446 4.494240 4.502813 2.327722 3.852896 40 H 6.956522 2.578317 2.610067 5.840513 5.032538 41 H 8.336564 5.200119 2.599407 4.761607 5.389343 42 H 5.765088 3.044182 5.746483 4.830976 2.129330 43 H 2.451458 6.803926 11.090196 6.082887 6.595913 44 H 7.966706 6.094418 6.628016 4.585487 3.127498 45 H 4.442547 8.700145 12.643257 6.964315 7.988848 46 H 4.885522 7.361811 10.034244 3.819628 5.919298 47 H 6.788877 10.843499 14.476033 8.409276 9.655062 48 H 7.107348 9.824882 12.281525 6.083392 8.049674 6 7 8 9 10 6 N 0.000000 7 N 5.103220 0.000000 8 N 6.963774 2.256432 0.000000 9 N 7.600623 10.649620 12.757258 0.000000 10 C 3.181546 2.946480 4.380435 10.282217 0.000000 11 C 2.481473 4.441093 5.821826 10.018446 1.556812 12 C 3.542385 2.417774 3.596315 10.326870 1.549607 13 C 4.625549 3.312482 4.120313 11.714477 1.531715 14 C 3.005883 5.362951 6.863224 10.067695 2.545497 15 C 1.296141 4.891767 6.455070 8.858929 2.527481 16 C 5.494209 4.140860 4.273498 12.836691 2.570995 17 C 5.437152 3.609928 4.433650 12.073919 2.543586 18 C 1.375197 5.967513 7.768289 6.859863 4.373477 19 C 6.826184 5.034081 4.723723 14.127943 3.861134 20 C 6.779563 4.595388 4.869365 13.426097 3.838689 21 C 6.039348 2.199214 1.322424 12.292846 3.504599 22 C 2.313879 6.416323 7.924825 7.771262 4.749339 23 C 7.357386 5.200951 4.985930 14.373150 4.327580 24 C 2.447093 6.680389 8.640847 5.392372 5.469680 25 C 6.416092 1.323813 1.353091 11.770743 4.038209 26 C 3.732660 7.887018 9.767087 4.832300 6.770285 27 C 2.823594 6.444607 8.575448 4.834664 5.503643 28 C 4.867322 8.737890 10.700392 3.509382 7.860362 29 C 4.207655 7.456368 9.620854 3.511749 6.795082 30 C 5.060683 8.548565 10.636613 2.592396 7.874587 31 C 6.455770 9.677409 11.782419 1.163117 9.189415 32 H 3.327603 4.928400 5.928488 10.927491 2.141949 33 H 2.962254 2.713231 4.211473 9.347417 2.162823 34 H 3.982562 3.298021 3.918899 10.980895 2.202740 35 H 2.758502 5.284893 7.046357 9.259438 2.814435 36 H 4.038091 5.455705 6.747067 11.014358 2.760774 37 H 3.258827 6.373953 7.828257 10.149517 3.496716 38 H 3.740517 1.953305 4.042314 9.572357 1.929180 39 H 5.193234 3.523888 4.778977 11.347635 2.703759 40 H 7.570607 5.853346 5.242590 14.984729 4.725327 41 H 7.517230 5.192411 5.483855 13.818884 4.710510 42 H 6.371658 3.226844 2.152265 12.903586 3.902735 43 H 3.357240 7.251088 8.663001 7.742021 5.762910 44 H 7.132984 2.102479 2.148239 11.960949 4.873168 45 H 4.091744 8.321566 10.052685 5.636730 7.076932 46 H 2.444726 5.667393 7.853783 5.657753 4.703889 47 H 5.835236 9.704677 11.608593 3.487455 8.849234 48 H 4.841990 7.573450 9.788712 3.491753 7.115602 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068517 0.000000 15 C 1.502261 2.881081 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851802 4.482293 17 C 3.550553 3.642474 1.395774 3.601656 4.884643 18 C 3.663710 4.373636 5.853221 4.278157 2.216762 19 C 4.447356 4.371851 2.449455 4.873490 5.823139 20 C 4.730510 4.799569 2.439733 4.669542 6.144466 21 C 4.799521 2.524809 3.397124 5.990144 5.388673 22 C 3.912754 4.485392 6.146255 4.781227 2.437354 23 C 5.070582 5.068842 2.795994 5.193441 6.515970 24 C 4.920836 5.486477 6.971307 5.317293 3.576347 25 C 5.569209 3.463471 4.003470 6.467328 6.133068 26 C 6.151741 6.646225 8.278814 6.580493 4.721863 27 C 5.191318 5.704694 6.952389 5.363925 4.109769 28 C 7.340063 7.765122 9.369784 7.652378 5.968857 29 C 6.552466 6.973259 8.216037 6.630065 5.495405 30 C 7.515825 7.910970 9.345831 7.677561 6.295676 31 C 8.889095 9.231046 10.638663 8.981212 7.706391 32 H 1.095297 2.815239 2.628976 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610693 34 H 2.741913 1.088946 2.866480 4.219518 3.052868 35 H 2.160986 4.174182 3.533964 1.090877 2.732915 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704276 4.012760 1.093144 2.734628 38 H 3.223607 2.413612 2.709337 3.775491 3.728413 39 H 3.728230 3.887081 2.129099 3.586932 4.898418 40 H 5.167061 5.049548 3.426738 5.665439 6.474272 41 H 5.611493 5.714216 3.426394 5.367358 6.999816 42 H 4.961067 2.863638 3.702400 6.235240 5.549641 43 H 4.950101 5.346891 7.144498 5.831238 3.498584 44 H 6.419987 4.446145 4.796304 7.181418 6.979363 45 H 6.339342 6.845333 8.564260 6.879403 4.850038 46 H 4.532372 5.080868 6.087463 4.612769 3.698052 47 H 8.283575 8.682838 10.364385 8.624609 6.868910 48 H 7.016634 7.394646 8.453158 6.966532 6.129112 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418189 4.103061 6.809812 4.130953 4.722908 22 C 6.634615 7.237745 1.373191 7.995886 8.515454 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866108 7.703993 1.467808 9.219247 9.080189 25 C 4.583466 4.098599 7.262504 5.181794 4.745917 26 C 9.093462 9.071743 2.508741 10.461125 10.444404 27 C 8.031948 7.449378 2.476685 9.332404 8.826362 28 C 10.276625 10.049841 3.777744 11.634804 11.433413 29 C 9.346409 8.606800 3.756701 10.627029 9.970115 30 C 10.394026 9.846147 4.267509 11.714320 11.222777 31 C 11.732661 11.054493 5.696759 13.036377 12.418705 32 H 2.754104 3.837005 4.316358 3.981995 4.808244 33 H 4.122629 4.470439 3.578364 5.447832 5.721386 34 H 2.913910 4.171447 4.667884 4.197611 5.168467 35 H 4.574482 3.812155 4.068035 5.598463 4.977185 36 H 3.397583 2.968704 5.339138 4.182329 3.826911 37 H 4.575659 4.603039 4.330644 5.541914 5.561461 38 H 3.983900 2.881593 4.847944 5.033948 4.193089 39 H 3.353242 1.084438 6.520218 3.869964 2.151084 40 H 2.154526 3.869360 8.638893 1.083796 3.413687 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321685 4.597430 7.073039 3.959613 5.097033 43 H 7.551606 8.273533 2.218442 8.904088 9.539431 44 H 5.464831 4.624630 7.983980 5.941395 5.158400 45 H 9.236159 9.481595 2.741124 10.608020 10.829780 46 H 7.248719 6.472841 2.661147 8.503916 7.839002 47 H 11.220528 11.088744 4.656950 12.588040 12.471321 48 H 9.671687 8.674397 4.626700 10.894564 10.001366 21 22 23 24 25 21 C 0.000000 22 C 6.830905 0.000000 23 C 4.712967 8.823590 0.000000 24 C 7.818140 2.537825 9.737702 0.000000 25 C 2.087147 7.641169 5.230750 7.970389 0.000000 26 C 8.919959 3.035040 11.051844 1.402921 9.145309 27 C 7.923348 3.766530 9.658382 1.403105 7.717761 28 C 9.957431 4.416210 12.139251 2.424540 9.969391 29 C 9.072263 4.950332 10.880111 2.424689 8.673097 30 C 10.029425 5.215547 12.065330 2.799978 9.757847 31 C 11.259755 6.621177 13.324547 4.229257 10.837106 32 H 4.794819 4.235886 4.841728 5.688578 5.922438 33 H 3.252364 3.764117 6.105016 4.580784 3.887730 34 H 2.648848 4.459140 5.152749 5.927748 4.131730 35 H 6.298039 4.864039 5.739791 4.855316 6.446916 36 H 5.964616 5.803993 4.337256 6.372014 6.411031 37 H 6.875157 4.702335 5.954261 5.378798 7.495194 38 H 3.676532 5.578218 5.086704 5.514828 3.138916 39 H 4.574342 7.202070 3.376877 7.304543 4.135081 40 H 4.612948 8.512980 2.163376 9.950802 5.907832 41 H 5.540613 9.384134 2.145529 9.744869 5.232618 42 H 1.080804 6.891289 4.799891 8.200877 3.147107 43 H 7.560199 1.081076 9.794798 2.946595 8.434242 44 H 3.132076 8.475684 5.778751 8.555228 1.081067 45 H 9.111630 2.745383 11.316575 2.163513 9.562177 46 H 7.258128 4.022669 8.734281 2.146586 6.942498 47 H 10.845718 5.084062 13.141085 3.409975 10.916977 48 H 9.366148 5.891507 11.014422 3.410214 8.734764 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812635 6.127961 8.077162 7.506242 8.384046 33 H 5.692804 4.836669 6.776270 6.072313 6.942408 34 H 6.976379 6.361845 8.189901 7.671574 8.499667 35 H 6.175529 4.653124 7.112690 5.833039 6.969397 36 H 7.657004 6.333553 8.709478 7.566417 8.673569 37 H 6.515682 5.584426 7.613303 6.829114 7.753745 38 H 6.857536 5.123475 7.696282 6.194183 7.411273 39 H 8.699355 6.870721 9.568414 7.934354 9.231993 40 H 11.136047 10.171221 12.359091 11.493735 12.526818 41 H 11.131780 9.360257 12.045735 10.422743 11.726783 42 H 9.237730 8.468723 10.358231 9.676486 10.560790 43 H 2.933854 4.309169 4.265563 5.311147 5.296191 44 H 9.732484 8.151883 10.447814 8.987570 10.109557 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395079 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783044 0.000000 33 H 8.254331 3.315312 0.000000 34 H 9.860569 2.586410 1.779276 0.000000 35 H 8.209470 3.061822 4.262400 4.716026 0.000000 36 H 9.948436 2.505694 4.735632 4.530748 1.776280 37 H 9.061004 2.487796 4.900107 4.856844 1.774644 38 H 8.573023 4.032777 2.551116 3.470924 3.471075 39 H 10.371393 4.285232 4.506255 4.628194 3.475862 40 H 13.875755 4.519556 6.127140 4.669937 6.483470 41 H 12.857396 5.783721 6.574139 6.173515 5.530228 42 H 11.839587 4.719921 3.649178 2.548086 6.703198 43 H 6.631101 5.175623 4.582821 5.225075 5.926546 44 H 11.093509 6.855914 4.776517 5.183203 7.044362 45 H 4.584412 6.847294 5.922190 7.009696 6.633330 46 H 4.601480 5.550353 4.326431 5.843887 3.811690 47 H 2.671109 8.960857 7.679286 9.041043 8.128118 48 H 2.673002 8.033458 6.550727 8.194013 6.060772 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968038 4.812843 0.000000 39 H 3.090795 4.641433 2.413443 0.000000 40 H 5.004395 6.210145 6.009132 4.953679 0.000000 41 H 4.483350 6.254669 4.749597 2.504937 4.301250 42 H 6.199533 7.012990 4.499672 5.237233 4.204089 43 H 6.850909 5.680139 6.555633 8.257516 9.355003 44 H 7.085530 8.241587 3.658948 4.495526 6.698003 45 H 7.966194 6.713348 7.401851 9.220405 11.195440 46 H 5.504415 4.984565 4.192181 5.839725 9.393594 47 H 9.695180 8.521357 8.735829 10.632244 13.276060 48 H 7.813651 7.251078 6.270424 7.896657 11.817930 41 42 43 44 45 41 H 0.000000 42 H 6.003695 0.000000 43 H 10.426750 7.554451 0.000000 44 H 5.440988 4.163721 9.271380 0.000000 45 H 11.588567 9.307965 2.291538 10.231649 0.000000 46 H 8.329012 7.866927 4.771097 7.348582 4.296628 47 H 13.103842 11.201841 4.726088 11.404289 2.462557 48 H 10.348273 10.060921 6.330384 8.927480 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864664 0.0631279 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3650399328 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3106960077 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= -0.000001 -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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1000. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3135 605. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1000. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 809 242. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 4 cycles NFock= 4 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 0.000000331 -0.000000869 -0.000000388 2 9 0.000000191 -0.000000284 0.000000457 3 9 -0.000000356 0.000000898 0.000000825 4 8 -0.000000281 0.000000327 0.000000112 5 7 0.000000256 -0.000000220 0.000000916 6 7 -0.000000181 -0.000000356 -0.000000374 7 7 -0.000000245 0.000000103 0.000001241 8 7 0.000000255 0.000000123 0.000001298 9 7 -0.000000293 -0.000000168 -0.000001037 10 6 -0.000000071 0.000000375 0.000000264 11 6 0.000000232 -0.000000391 -0.000000272 12 6 0.000000307 -0.000000157 0.000000372 13 6 -0.000000046 0.000000246 0.000000548 14 6 -0.000000423 0.000000402 -0.000000445 15 6 0.000000067 -0.000000121 -0.000000841 16 6 0.000000145 0.000000171 0.000000329 17 6 -0.000000378 0.000000782 0.000000306 18 6 0.000000366 -0.000000483 -0.000000517 19 6 -0.000000356 0.000000318 0.000000312 20 6 -0.000000405 0.000000940 0.000000627 21 6 0.000000744 -0.000000241 0.000001325 22 6 0.000000213 -0.000000853 -0.000000872 23 6 0.000000019 0.000000690 0.000001051 24 6 -0.000000010 -0.000000438 -0.000000855 25 6 0.000000500 0.000000593 0.000001446 26 6 0.000000132 -0.000000728 -0.000001066 27 6 -0.000000087 -0.000000044 -0.000000524 28 6 0.000000046 -0.000000663 -0.000001183 29 6 -0.000000263 0.000000033 -0.000000717 30 6 -0.000000154 -0.000000336 -0.000000823 31 6 0.000000019 -0.000000102 -0.000001143 32 1 0.000000025 -0.000000225 -0.000000291 33 1 0.000000223 -0.000000263 0.000000388 34 1 0.000000338 -0.000000502 0.000000415 35 1 -0.000000377 0.000000499 -0.000000620 36 1 -0.000000410 0.000000488 -0.000000477 37 1 -0.000000312 0.000000178 -0.000000989 38 1 -0.000000017 0.000000445 0.000000591 39 1 -0.000000378 0.000000908 0.000000455 40 1 0.000000169 0.000000141 0.000000687 41 1 -0.000000496 0.000001256 0.000000786 42 1 0.000000425 -0.000000459 0.000001270 43 1 0.000000488 -0.000001120 -0.000000885 44 1 0.000000041 0.000000566 0.000001756 45 1 0.000000322 -0.000001101 -0.000001087 46 1 -0.000000190 0.000000208 -0.000000529 47 1 0.000000211 -0.000000917 -0.000001213 48 1 -0.000000338 0.000000351 -0.000000630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001756 RMS 0.000000601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000077 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 65 DE= 3.64D-12 DEPred=-2.44D-11 R=-1.49D-01 Trust test=-1.49D-01 RLast= 1.92D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00150 0.00303 0.00369 0.00460 0.00545 Eigenvalues --- 0.00833 0.01010 0.01308 0.01408 0.01521 Eigenvalues --- 0.01813 0.01864 0.01906 0.02047 0.02060 Eigenvalues --- 0.02122 0.02132 0.02158 0.02163 0.02172 Eigenvalues --- 0.02177 0.02196 0.02200 0.02212 0.02223 Eigenvalues --- 0.02241 0.02244 0.02255 0.02264 0.02435 Eigenvalues --- 0.02476 0.02504 0.02551 0.02815 0.04004 Eigenvalues --- 0.04763 0.04975 0.05073 0.05483 0.05647 Eigenvalues --- 0.05678 0.05700 0.05924 0.06588 0.06739 Eigenvalues --- 0.07445 0.07994 0.08332 0.09211 0.12479 Eigenvalues --- 0.14608 0.15170 0.15812 0.15924 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16012 Eigenvalues --- 0.16020 0.16085 0.16193 0.16640 0.17068 Eigenvalues --- 0.17332 0.19532 0.20340 0.21839 0.22261 Eigenvalues --- 0.22681 0.22827 0.23382 0.23891 0.24048 Eigenvalues --- 0.24555 0.24689 0.24839 0.24996 0.25017 Eigenvalues --- 0.25184 0.25682 0.25867 0.26470 0.27411 Eigenvalues --- 0.28254 0.29058 0.29596 0.31663 0.31958 Eigenvalues --- 0.32863 0.33515 0.34242 0.34416 0.34452 Eigenvalues --- 0.34478 0.34645 0.34757 0.35068 0.35326 Eigenvalues --- 0.35348 0.35373 0.35441 0.35480 0.35544 Eigenvalues --- 0.35669 0.35899 0.35971 0.36076 0.36204 Eigenvalues --- 0.37204 0.41165 0.41820 0.42322 0.42796 Eigenvalues --- 0.42938 0.44776 0.44979 0.45365 0.45996 Eigenvalues --- 0.46486 0.46656 0.47036 0.47470 0.47751 Eigenvalues --- 0.48653 0.49147 0.49711 0.50134 0.52453 Eigenvalues --- 0.52831 0.53915 0.55170 0.56290 0.60654 Eigenvalues --- 0.64502 0.66043 1.26175 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-9.62665813D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.35400 0.64600 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003691 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 -0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 0.00000 2.65942 R6 1.84523 -0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 -0.00000 -0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 -0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 -0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 -0.00000 0.00000 0.00000 2.59875 R12 2.50164 -0.00000 -0.00000 0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 -0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 -0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 -0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 -0.00000 -0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 -0.00000 -0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 -0.00000 0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 -0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 -0.00000 -0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 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 0.000242 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-4.631067D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664392 2.622769 2 9 0 -3.555854 -0.969132 1.768336 3 9 0 -6.961811 -0.892986 -1.449288 4 8 0 -0.770954 0.251594 -1.224664 5 7 0 -2.109163 1.983783 0.749144 6 7 0 1.548944 -1.080075 0.259550 7 7 0 -1.832919 2.689717 -0.368494 8 7 0 -3.694811 3.487537 0.625652 9 7 0 8.590532 0.979995 -1.725806 10 6 0 -1.492861 -0.226083 -0.115077 11 6 0 -0.877928 -1.596628 0.293742 12 6 0 -1.355129 0.789131 1.047529 13 6 0 -2.971501 -0.419449 -0.464914 14 6 0 -0.803467 -2.546281 -0.903096 15 6 0 0.481907 -1.425985 0.908979 16 6 0 -3.932428 -0.776908 0.480844 17 6 0 -3.422347 -0.231627 -1.772449 18 6 0 2.645810 -0.977208 1.082636 19 6 0 -5.275403 -0.941796 0.182407 20 6 0 -4.759811 -0.387371 -2.124196 21 6 0 -3.227283 2.461611 1.316812 22 6 0 2.399120 -1.256206 2.404361 23 6 0 -5.667104 -0.739845 -1.134731 24 6 0 3.931034 -0.573823 0.499593 25 6 0 -2.812045 3.580256 -0.395612 26 6 0 5.129828 -0.655466 1.223756 27 6 0 3.964126 -0.089735 -0.816944 28 6 0 6.329467 -0.255668 0.656731 29 6 0 5.158989 0.311284 -1.394563 30 6 0 6.349582 0.232045 -0.658456 31 6 0 7.584882 0.644220 -1.247513 32 1 0 -1.542632 -2.019849 1.054484 33 1 0 -0.300452 1.052195 1.158490 34 1 0 -1.726036 0.385127 1.988280 35 1 0 -0.126063 -2.143096 -1.657137 36 1 0 -1.792346 -2.676704 -1.350652 37 1 0 -0.432892 -3.524755 -0.586513 38 1 0 -0.969628 1.204763 -1.298564 39 1 0 -2.689632 0.037793 -2.525143 40 1 0 -5.988799 -1.215299 0.951091 41 1 0 -5.101276 -0.239683 -3.142957 42 1 0 -3.649757 2.040208 2.217963 43 1 0 3.081134 -1.233110 3.242842 44 1 0 -2.880759 4.322624 -1.178475 45 1 0 5.131364 -1.047013 2.236281 46 1 0 3.035147 -0.032113 -1.374379 47 1 0 7.254502 -0.322864 1.220365 48 1 0 5.179383 0.688086 -2.412239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443493 0.000000 3 F 8.753987 4.686091 0.000000 4 O 4.558925 4.266601 6.299780 0.000000 5 N 4.998837 3.442583 6.054511 2.947405 0.000000 6 N 2.562469 5.324256 8.682631 3.059111 4.796736 7 N 5.879786 4.574028 6.348969 2.793786 1.350469 8 N 7.090678 4.602927 5.845309 4.737503 2.188791 9 N 9.348452 12.788386 15.667160 9.403145 11.027984 10 C 3.819709 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367645 2.394352 3.813486 12 C 3.595586 2.907617 6.363842 2.406878 1.443882 13 C 4.992524 2.372978 4.137125 2.422793 2.827205 14 C 3.952138 4.147238 6.399759 2.816481 4.995620 15 C 1.750776 4.153399 7.826522 2.989375 4.285523 16 C 5.224042 1.355136 3.593891 3.736507 3.319291 17 C 6.226583 3.619240 3.615195 2.750174 3.604292 18 C 2.538183 6.239462 9.936001 4.302077 5.611457 19 C 6.539888 2.339395 2.347080 4.867657 4.348020 20 C 7.383137 4.115795 2.357955 4.138648 4.572132 21 C 5.877051 3.475893 5.731608 4.168552 1.341924 22 C 1.713894 5.995719 10.129638 5.049025 5.793262 23 C 7.492605 3.596909 1.341143 4.996330 4.860667 24 C 3.977812 7.603911 11.070415 5.075733 6.564115 25 C 7.021219 5.092431 6.191985 3.991662 2.086440 26 C 4.708228 8.708388 12.385852 6.452655 7.719708 27 C 4.964739 8.000444 10.973659 4.764843 6.605827 28 C 6.082118 9.973177 13.472177 7.362944 8.731217 29 C 6.284174 9.359054 12.180602 5.932677 7.760075 30 C 6.762409 10.268876 13.382238 7.143039 8.752159 31 C 8.187733 11.653937 14.629081 8.365087 9.987771 32 H 2.799489 2.380473 6.075047 3.308996 4.055030 33 H 3.259627 3.880118 7.413362 2.557685 2.075297 34 H 3.275451 2.287056 6.392479 3.354552 2.058627 35 H 4.394585 4.987537 6.952225 2.517431 5.172428 36 H 4.823997 3.969112 5.469438 3.103875 5.121490 37 H 3.893218 4.672196 7.092065 3.844780 5.910826 38 H 5.153868 4.562922 6.350553 0.976455 2.469518 39 H 6.420449 4.494241 4.502813 2.327721 3.852892 40 H 6.956524 2.578315 2.610068 5.840512 5.032543 41 H 8.336567 5.200119 2.599406 4.761606 5.389341 42 H 5.765102 3.044192 5.746482 4.830975 2.129330 43 H 2.451460 6.803929 11.090199 6.082888 6.595916 44 H 7.966711 6.094435 6.628040 4.585487 3.127499 45 H 4.442547 8.700160 12.643260 6.964329 7.988900 46 H 4.885519 7.361790 10.034236 3.819595 5.919215 47 H 6.788877 10.843510 14.476037 8.409287 9.655096 48 H 7.107345 9.824864 12.281517 6.083369 8.049601 6 7 8 9 10 6 N 0.000000 7 N 5.103212 0.000000 8 N 6.963769 2.256432 0.000000 9 N 7.600624 10.649590 12.757225 0.000000 10 C 3.181544 2.946482 4.380438 10.282212 0.000000 11 C 2.481472 4.441094 5.821831 10.018448 1.556813 12 C 3.542384 2.417774 3.596316 10.326858 1.549607 13 C 4.625548 3.312489 4.120321 11.714474 1.531716 14 C 3.005885 5.362951 6.863228 10.067705 2.545497 15 C 1.296140 4.891764 6.455071 8.858929 2.527481 16 C 5.494208 4.140870 4.273513 12.836687 2.570995 17 C 5.437152 3.609934 4.433655 12.073917 2.543586 18 C 1.375197 5.967506 7.768285 6.859862 4.373477 19 C 6.826183 5.034091 4.723740 14.127940 3.861135 20 C 6.779562 4.595395 4.869374 13.426096 3.838689 21 C 6.039345 2.199213 1.322424 12.292822 3.504601 22 C 2.313879 6.416322 7.924828 7.771258 4.749341 23 C 7.357385 5.200960 4.985944 14.373148 4.327580 24 C 2.447093 6.680376 8.640836 5.392371 5.469678 25 C 6.416084 1.323813 1.353091 11.770706 4.038213 26 C 3.732656 7.887038 9.767112 4.832300 6.770292 27 C 2.823600 6.444548 8.575388 4.834664 5.503628 28 C 4.867319 8.737902 10.700407 3.509382 7.860367 29 C 4.207659 7.456309 9.620792 3.511749 6.795069 30 C 5.060684 8.548541 10.636588 2.592397 7.874583 31 C 6.455771 9.677382 11.782389 1.163117 9.189410 32 H 3.327603 4.928403 5.928497 10.927492 2.141949 33 H 2.962251 2.713230 4.211470 9.347404 2.162824 34 H 3.982565 3.298021 3.918900 10.980887 2.202739 35 H 2.758505 5.284889 7.046355 9.259451 2.814432 36 H 4.038093 5.455709 6.747074 11.014369 2.760775 37 H 3.258827 6.373953 7.828263 10.149529 3.496716 38 H 3.740509 1.953303 4.042312 9.572341 1.929180 39 H 5.193233 3.523889 4.778977 11.347634 2.703758 40 H 7.570606 5.853358 5.242609 14.984724 4.725327 41 H 7.517230 5.192417 5.483861 13.818883 4.710510 42 H 6.371659 3.226844 2.152265 12.903567 3.902736 43 H 3.357239 7.251085 8.663003 7.742012 5.762911 44 H 7.132975 2.102480 2.148238 11.960905 4.873173 45 H 4.091734 8.321613 10.052743 5.636731 7.076946 46 H 2.444738 5.667295 7.853687 5.657753 4.703862 47 H 5.835231 9.704707 11.608630 3.487455 8.849244 48 H 4.841997 7.573362 9.788618 3.491753 7.115582 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482293 17 C 3.550555 3.642472 1.395775 3.601657 4.884644 18 C 3.663710 4.373637 5.853221 4.278158 2.216762 19 C 4.447356 4.371851 2.449456 4.873489 5.823140 20 C 4.730511 4.799567 2.439733 4.669543 6.144467 21 C 4.799526 2.524810 3.397128 5.990147 5.388676 22 C 3.912754 4.485397 6.146256 4.781226 2.437355 23 C 5.070583 5.068841 2.795994 5.193441 6.515971 24 C 4.920836 5.486474 6.971305 5.317295 3.576347 25 C 5.569213 3.463472 4.003482 6.467331 6.133067 26 C 6.151736 6.646246 8.278819 6.580477 4.721859 27 C 5.191324 5.704660 6.952378 5.363952 4.109772 28 C 7.340060 7.765137 9.369787 7.652366 5.968855 29 C 6.552471 6.973227 8.216027 6.630091 5.495408 30 C 7.515826 7.910961 9.345828 7.677568 6.295675 31 C 8.889096 9.231036 10.638660 8.981221 7.706391 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741915 1.088946 2.866476 4.219519 3.052872 35 H 2.160986 4.174180 3.533961 1.090877 2.732916 36 H 2.169506 4.237268 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709342 3.775491 3.728409 39 H 3.728232 3.887079 2.129099 3.586934 4.898418 40 H 5.167060 5.049548 3.426738 5.665438 6.474272 41 H 5.611494 5.714214 3.426394 5.367359 6.999817 42 H 4.961072 2.863639 3.702400 6.235243 5.549646 43 H 4.950102 5.346895 7.144500 5.831238 3.498585 44 H 6.419992 4.446146 4.796317 7.181422 6.979361 45 H 6.339331 6.845374 8.564269 6.879368 4.850031 46 H 4.532383 5.080807 6.087444 4.612820 3.698058 47 H 8.283570 8.682865 10.364392 8.624589 6.868906 48 H 7.016643 7.394597 8.453143 6.966573 6.129116 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418198 4.103061 6.809812 4.130962 4.722910 22 C 6.634617 7.237747 1.373191 7.995888 8.515456 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866106 7.703992 1.467808 9.219246 9.080188 25 C 4.583482 4.098609 7.262497 5.181813 4.745930 26 C 9.093467 9.071747 2.508740 10.461129 10.444406 27 C 8.031938 7.449370 2.476685 9.332395 8.826357 28 C 10.276629 10.049844 3.777743 11.634808 11.433415 29 C 9.346399 8.606793 3.756700 10.627021 9.970109 30 C 10.394023 9.846145 4.267508 11.714317 11.222775 31 C 11.732657 11.054491 5.696758 13.036374 12.418704 32 H 2.754104 3.837007 4.316358 3.981996 4.808246 33 H 4.122629 4.470439 3.578364 5.447832 5.721386 34 H 2.913906 4.171443 4.667889 4.197607 5.168462 35 H 4.574478 3.812152 4.068038 5.598459 4.977181 36 H 3.397581 2.968707 5.339139 4.182327 3.826913 37 H 4.575661 4.603041 4.330642 5.541916 5.561463 38 H 3.983904 2.881599 4.847938 5.033953 4.193095 39 H 3.353242 1.084438 6.520218 3.869964 2.151084 40 H 2.154526 3.869361 8.638892 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321690 4.597426 7.073042 3.959616 5.097029 43 H 7.551609 8.273534 2.218441 8.904090 9.539433 44 H 5.464849 4.624643 7.983971 5.941417 5.158418 45 H 9.236170 9.481600 2.741121 10.608028 10.829784 46 H 7.248701 6.472827 2.661148 8.503901 7.838992 47 H 11.220536 11.088749 4.656949 12.588047 12.471325 48 H 9.671672 8.674386 4.626699 10.894551 10.001357 21 22 23 24 25 21 C 0.000000 22 C 6.830911 0.000000 23 C 4.712973 8.823591 0.000000 24 C 7.818134 2.537824 9.737701 0.000000 25 C 2.087147 7.641168 5.230767 7.970375 0.000000 26 C 8.919986 3.035043 11.051847 1.402920 9.145329 27 C 7.923298 3.766524 9.658376 1.403105 7.717697 28 C 9.957449 4.416210 12.139253 2.424540 9.969402 29 C 9.072212 4.950326 10.880104 2.424689 8.673031 30 C 10.029407 5.215544 12.065328 2.799978 9.757818 31 C 11.259733 6.621173 13.324544 4.229257 10.837072 32 H 4.794826 4.235886 4.841729 5.688578 5.922446 33 H 3.252363 3.764120 6.105016 4.580781 3.887727 34 H 2.648849 4.459149 5.152744 5.927750 4.131731 35 H 6.298038 4.864041 5.739787 4.855321 6.446914 36 H 5.964620 5.803992 4.337256 6.372016 6.411039 37 H 6.875162 4.702332 5.954263 5.378799 7.495198 38 H 3.676529 5.578215 5.086710 5.514819 3.138915 39 H 4.574339 7.202072 3.376877 7.304541 4.135085 40 H 4.612959 8.512981 2.163377 9.950800 5.907852 41 H 5.540612 9.384136 2.145529 9.744868 5.232630 42 H 1.080805 6.891299 4.799889 8.200875 3.147107 43 H 7.560204 1.081076 9.794800 2.946592 8.434239 44 H 3.132076 8.475681 5.778774 8.555210 1.081067 45 H 9.111688 2.745391 11.316580 2.163512 9.562229 46 H 7.258044 4.022662 8.734270 2.146586 6.942394 47 H 10.845756 5.084064 13.141090 3.409975 10.917009 48 H 9.366070 5.891500 11.014413 3.410213 8.734664 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812630 6.127967 8.077158 7.506247 8.384047 33 H 5.692829 4.836627 6.776289 6.072275 6.942398 34 H 6.976404 6.361818 8.189919 7.671549 8.499662 35 H 6.175515 4.653156 7.112681 5.833070 6.969407 36 H 7.656989 6.333579 8.709469 7.566443 8.673578 37 H 6.515654 5.584463 7.613283 6.829149 7.753752 38 H 6.857545 5.123438 7.696286 6.194148 7.411259 39 H 8.699357 6.870714 9.568416 7.934348 9.231991 40 H 11.136051 10.171212 12.359094 11.493725 12.526815 41 H 11.131782 9.360253 12.045737 10.422739 11.726783 42 H 9.237761 8.468679 10.358253 9.676442 10.560778 43 H 2.933859 4.309158 4.265563 5.311135 5.296183 44 H 9.732502 8.151814 10.447822 8.987496 10.109523 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254319 3.315311 0.000000 34 H 9.860562 2.586411 1.779276 0.000000 35 H 8.209482 3.061822 4.262400 4.716025 0.000000 36 H 9.948446 2.505693 4.735634 4.530747 1.776280 37 H 9.061014 2.487798 4.900107 4.856847 1.774644 38 H 8.573008 4.032778 2.551115 3.470922 3.471072 39 H 10.371391 4.285234 4.506256 4.628190 3.475860 40 H 13.875752 4.519556 6.127139 4.669932 6.483466 41 H 12.857395 5.783724 6.574140 6.173510 5.530225 42 H 11.839570 4.719928 3.649178 2.548087 6.703197 43 H 6.631093 5.175623 4.582822 5.225084 5.926549 44 H 11.093469 6.855921 4.776515 5.183204 7.044360 45 H 4.584413 6.847282 5.922240 7.009741 6.633298 46 H 4.601479 5.550363 4.326357 5.843837 3.811752 47 H 2.671109 8.960850 7.679319 9.041073 8.128099 48 H 2.673002 8.033466 6.550670 8.193972 6.060819 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968042 4.812842 0.000000 39 H 3.090800 4.641434 2.413448 0.000000 40 H 5.004392 6.210146 6.009136 4.953679 0.000000 41 H 4.483352 6.254672 4.749603 2.504938 4.301250 42 H 6.199536 7.012996 4.499669 5.237228 4.204094 43 H 6.850909 5.680138 6.555628 8.257517 9.355005 44 H 7.085540 8.241592 3.658948 4.495534 6.698026 45 H 7.966162 6.713293 7.401873 9.220409 11.195448 46 H 5.504463 4.984634 4.192115 5.839713 9.393579 47 H 9.695161 8.521322 8.735843 10.632248 13.276067 48 H 7.813692 7.251133 6.270372 7.896647 11.817916 41 42 43 44 45 41 H 0.000000 42 H 6.003688 0.000000 43 H 10.426752 7.554461 0.000000 44 H 5.441005 4.163721 9.271374 0.000000 45 H 11.588568 9.308026 2.291558 10.231699 0.000000 46 H 8.329006 7.866853 4.771083 7.348473 4.296628 47 H 13.103845 11.201882 4.726093 11.404319 2.462558 48 H 10.348268 10.060851 6.330370 8.927370 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3648233135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3104794169 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3132 590. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000325 -0.000000837 -0.000000563 2 9 0.000000222 -0.000000268 0.000000319 3 9 -0.000000321 0.000000896 0.000000878 4 8 -0.000000176 0.000000379 0.000000225 5 7 0.000000136 -0.000000042 0.000001057 6 7 -0.000000111 -0.000000227 -0.000000558 7 7 0.000000224 0.000000251 0.000001003 8 7 0.000000362 -0.000000056 0.000001766 9 7 -0.000000240 -0.000000148 -0.000001073 10 6 -0.000000069 0.000000113 0.000000175 11 6 -0.000000058 -0.000000053 -0.000000317 12 6 0.000000250 -0.000000270 0.000000450 13 6 -0.000000118 0.000000344 0.000000333 14 6 -0.000000315 0.000000322 -0.000000599 15 6 0.000000150 -0.000000269 -0.000000519 16 6 0.000000092 0.000000144 0.000000405 17 6 -0.000000273 0.000000737 0.000000546 18 6 0.000000057 -0.000000530 -0.000000745 19 6 -0.000000039 0.000000300 0.000000630 20 6 -0.000000314 0.000000950 0.000000665 21 6 0.000000367 -0.000000128 0.000001221 22 6 0.000000296 -0.000000882 -0.000000637 23 6 -0.000000216 0.000000720 0.000000704 24 6 0.000000140 -0.000000427 -0.000000744 25 6 0.000000228 0.000000314 0.000001434 26 6 0.000000180 -0.000000724 -0.000000981 27 6 -0.000000159 -0.000000064 -0.000000685 28 6 0.000000068 -0.000000645 -0.000001069 29 6 -0.000000140 0.000000019 -0.000000750 30 6 -0.000000074 -0.000000271 -0.000000952 31 6 -0.000000116 -0.000000177 -0.000001040 32 1 0.000000040 -0.000000211 -0.000000311 33 1 0.000000290 -0.000000311 0.000000368 34 1 0.000000363 -0.000000460 0.000000407 35 1 -0.000000419 0.000000465 -0.000000568 36 1 -0.000000385 0.000000507 -0.000000454 37 1 -0.000000335 0.000000194 -0.000000931 38 1 -0.000000105 0.000000440 0.000000524 39 1 -0.000000411 0.000000901 0.000000473 40 1 0.000000073 0.000000135 0.000000643 41 1 -0.000000523 0.000001256 0.000000771 42 1 0.000000551 -0.000000363 0.000001131 43 1 0.000000454 -0.000001159 -0.000000841 44 1 0.000000124 0.000000553 0.000001709 45 1 0.000000295 -0.000001011 -0.000001132 46 1 -0.000000226 0.000000159 -0.000000493 47 1 0.000000191 -0.000000873 -0.000001246 48 1 -0.000000335 0.000000307 -0.000000629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001766 RMS 0.000000589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000024 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 66 DE= -3.23D-11 DEPred=-4.63D-11 R= 6.97D-01 Trust test= 6.97D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00119 0.00323 0.00370 0.00479 0.00545 Eigenvalues --- 0.00831 0.01009 0.01337 0.01408 0.01521 Eigenvalues --- 0.01814 0.01864 0.01907 0.02047 0.02060 Eigenvalues --- 0.02122 0.02131 0.02158 0.02164 0.02172 Eigenvalues --- 0.02177 0.02196 0.02201 0.02213 0.02223 Eigenvalues --- 0.02241 0.02244 0.02255 0.02264 0.02436 Eigenvalues --- 0.02481 0.02502 0.02556 0.02814 0.04004 Eigenvalues --- 0.04771 0.04978 0.05081 0.05505 0.05650 Eigenvalues --- 0.05686 0.05700 0.05933 0.06597 0.06721 Eigenvalues --- 0.07449 0.07992 0.08343 0.09212 0.12496 Eigenvalues --- 0.14616 0.15160 0.15851 0.15934 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16086 0.16209 0.16636 0.17065 Eigenvalues --- 0.17355 0.19522 0.20350 0.21836 0.22264 Eigenvalues --- 0.22662 0.22842 0.23399 0.23894 0.24077 Eigenvalues --- 0.24568 0.24719 0.24840 0.24998 0.25028 Eigenvalues --- 0.25189 0.25685 0.25869 0.26473 0.27418 Eigenvalues --- 0.28254 0.29075 0.29593 0.31713 0.31984 Eigenvalues --- 0.32860 0.33565 0.34235 0.34417 0.34452 Eigenvalues --- 0.34478 0.34644 0.34763 0.35072 0.35328 Eigenvalues --- 0.35350 0.35375 0.35443 0.35482 0.35544 Eigenvalues --- 0.35669 0.35899 0.35976 0.36066 0.36217 Eigenvalues --- 0.37193 0.41185 0.41816 0.42333 0.42789 Eigenvalues --- 0.42945 0.44753 0.45053 0.45375 0.45999 Eigenvalues --- 0.46492 0.46680 0.47022 0.47472 0.47742 Eigenvalues --- 0.48674 0.49107 0.49712 0.50158 0.52465 Eigenvalues --- 0.52830 0.53934 0.55240 0.56297 0.60717 Eigenvalues --- 0.64495 0.66239 1.26236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-8.09809254D-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: 0.80229 0.19771 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000870 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 -0.00000 0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 -0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 0.00000 -0.00000 0.00000 -0.00000 2.56084 R4 2.53439 0.00000 -0.00000 0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 -0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 0.00000 -0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 -0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 -0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 -0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 -0.00000 0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 -0.00000 0.00000 2.92833 R18 2.89452 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 -0.00000 0.00000 2.83886 R21 2.06981 0.00000 -0.00000 0.00000 0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 -0.00000 -0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 -0.00000 -0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 -0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 -0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 0.00000 -0.00000 0.00000 0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59496 0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 -0.00000 0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 0.00000 -0.00000 0.00000 0.00000 2.62288 R37 2.04954 0.00000 0.00000 -0.00000 0.00000 2.04954 R38 2.04242 -0.00000 -0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 0.00000 -0.00000 0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 -0.00000 -0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 -0.00000 -0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 0.00000 -0.00000 0.00000 0.00000 2.05021 R47 2.65100 0.00000 0.00000 -0.00000 0.00000 2.65100 R48 2.05093 0.00000 -0.00000 0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 -0.00000 -0.00000 -0.00000 2.64942 R50 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0.00000 -0.00315 D25 3.13091 -0.00000 -0.00000 0.00000 -0.00000 3.13091 D26 0.01887 0.00000 0.00000 -0.00000 0.00000 0.01887 D27 -3.12921 -0.00000 -0.00000 0.00000 0.00000 -3.12921 D28 -0.00968 -0.00000 -0.00000 0.00000 -0.00000 -0.00968 D29 3.13961 0.00000 0.00000 -0.00000 0.00000 3.13961 D30 -0.91732 -0.00000 -0.00000 -0.00000 -0.00000 -0.91732 D31 1.23694 0.00000 -0.00000 -0.00000 -0.00000 1.23694 D32 -2.99583 -0.00000 -0.00000 -0.00000 -0.00000 -2.99583 D33 -2.98712 -0.00000 0.00000 -0.00000 -0.00000 -2.98712 D34 -0.83286 0.00000 0.00000 -0.00000 -0.00000 -0.83286 D35 1.21756 -0.00000 0.00000 -0.00000 -0.00000 1.21756 D36 1.18781 0.00000 0.00000 -0.00000 -0.00000 1.18781 D37 -2.94111 0.00000 0.00000 -0.00000 -0.00000 -2.94111 D38 -0.89070 -0.00000 0.00000 -0.00000 -0.00000 -0.89070 D39 1.24339 0.00000 0.00000 0.00000 0.00000 1.24339 D40 -0.83723 0.00000 0.00000 0.00000 0.00000 -0.83723 D41 -2.94613 0.00000 0.00000 -0.00000 0.00000 -2.94613 D42 -2.98317 0.00000 0.00000 0.00000 0.00000 -2.98317 D43 1.21939 -0.00000 0.00000 0.00000 0.00000 1.21939 D44 -0.88951 -0.00000 0.00000 -0.00000 0.00000 -0.88950 D45 -0.88112 0.00000 0.00000 0.00000 0.00000 -0.88111 D46 -2.96174 0.00000 0.00000 0.00000 0.00000 -2.96174 D47 1.21255 0.00000 0.00000 0.00000 0.00000 1.21255 D48 -3.04563 0.00000 0.00000 -0.00000 0.00000 -3.04562 D49 0.08833 -0.00000 0.00000 -0.00000 0.00000 0.08833 D50 1.16823 -0.00000 0.00000 0.00000 0.00000 1.16823 D51 -1.98101 -0.00000 0.00000 -0.00000 0.00000 -1.98101 D52 -0.94312 0.00000 0.00000 0.00000 0.00000 -0.94312 D53 2.19084 0.00000 0.00000 -0.00000 0.00000 2.19084 D54 1.11654 -0.00000 0.00000 -0.00000 0.00000 1.11654 D55 -0.98093 -0.00000 0.00000 -0.00000 0.00000 -0.98093 D56 -3.07539 -0.00000 0.00000 -0.00000 0.00000 -3.07539 D57 -1.04883 0.00000 0.00000 -0.00000 0.00000 -1.04883 D58 3.13688 0.00000 0.00000 -0.00000 0.00000 3.13688 D59 1.04243 0.00000 0.00000 -0.00000 0.00000 1.04243 D60 -3.12007 -0.00000 0.00000 -0.00000 0.00000 -3.12007 D61 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D79 0.00318 -0.00000 0.00000 -0.00000 0.00000 0.00318 D80 -3.13574 -0.00000 0.00000 -0.00000 0.00000 -3.13574 D81 0.00112 -0.00000 -0.00000 0.00000 -0.00000 0.00111 D82 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D83 3.13550 0.00000 -0.00000 0.00000 0.00000 3.13550 D84 -0.00688 0.00000 -0.00000 0.00000 0.00000 -0.00688 D85 0.00364 0.00000 -0.00000 0.00000 0.00000 0.00364 D86 -3.12485 0.00000 -0.00000 0.00000 -0.00000 -3.12485 D87 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D88 0.00033 -0.00000 -0.00000 0.00000 -0.00000 0.00033 D89 -2.95862 -0.00000 -0.00001 0.00000 -0.00001 -2.95863 D90 0.18579 -0.00000 -0.00001 -0.00000 -0.00001 0.18577 D91 0.19999 -0.00000 -0.00001 0.00000 -0.00001 0.19998 D92 -2.93880 -0.00000 -0.00001 -0.00000 -0.00001 -2.93881 D93 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D94 0.00085 0.00000 0.00000 -0.00000 0.00000 0.00085 D95 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13924 -0.00000 -0.00000 -0.00000 -0.00000 3.13924 D98 -0.00291 0.00000 -0.00000 0.00000 -0.00000 -0.00291 D99 -0.00158 0.00000 -0.00000 0.00000 -0.00000 -0.00158 D100 3.13945 0.00000 -0.00000 0.00000 0.00000 3.13945 D101 -3.12983 -0.00000 -0.00000 -0.00000 -0.00000 -3.12983 D102 0.02595 -0.00000 -0.00000 0.00000 -0.00000 0.02595 D103 0.00896 0.00000 -0.00000 0.00000 -0.00000 0.00896 D104 -3.11844 -0.00000 -0.00000 0.00000 -0.00000 -3.11844 D105 3.13140 0.00000 0.00000 0.00000 0.00000 3.13140 D106 -0.00692 -0.00000 0.00000 0.00000 0.00000 -0.00692 D107 -0.00746 0.00000 0.00000 0.00000 0.00000 -0.00746 D108 3.13740 -0.00000 0.00000 0.00000 0.00000 3.13740 D109 -0.00434 -0.00000 0.00000 -0.00000 0.00000 -0.00434 D110 -3.13922 -0.00000 -0.00000 0.00000 -0.00000 -3.13922 D111 3.12324 -0.00000 0.00000 -0.00000 0.00000 3.12324 D112 -0.01164 0.00000 0.00000 -0.00000 0.00000 -0.01164 D113 0.00137 -0.00000 -0.00000 -0.00000 -0.00000 0.00137 D114 -3.13818 -0.00000 -0.00000 -0.00000 -0.00000 -3.13818 D115 3.13963 0.00000 -0.00000 -0.00000 -0.00000 3.13963 D116 0.00007 0.00000 -0.00000 0.00000 -0.00000 0.00007 D117 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D119 3.13304 0.00000 0.00000 -0.00000 0.00000 3.13304 D120 -0.00560 0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00336 0.00000 -0.00000 0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.010117D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664389 2.622768 2 9 0 -3.555854 -0.969135 1.768334 3 9 0 -6.961810 -0.892985 -1.449292 4 8 0 -0.770954 0.251599 -1.224661 5 7 0 -2.109166 1.983783 0.749149 6 7 0 1.548945 -1.080074 0.259549 7 7 0 -1.832923 2.689719 -0.368487 8 7 0 -3.694817 3.487533 0.625661 9 7 0 8.590535 0.979984 -1.725810 10 6 0 -1.492861 -0.226081 -0.115076 11 6 0 -0.877928 -1.596626 0.293741 12 6 0 -1.355131 0.789130 1.047531 13 6 0 -2.971501 -0.419448 -0.464914 14 6 0 -0.803465 -2.546277 -0.903099 15 6 0 0.481908 -1.425983 0.908978 16 6 0 -3.932428 -0.776909 0.480842 17 6 0 -3.422346 -0.231623 -1.772449 18 6 0 2.645811 -0.977206 1.082635 19 6 0 -5.275402 -0.941798 0.182404 20 6 0 -4.759809 -0.387368 -2.124197 21 6 0 -3.227287 2.461608 1.316818 22 6 0 2.399120 -1.256203 2.404361 23 6 0 -5.667103 -0.739844 -1.134735 24 6 0 3.931035 -0.573823 0.499592 25 6 0 -2.812051 3.580256 -0.395604 26 6 0 5.129827 -0.655453 1.223761 27 6 0 3.964130 -0.089750 -0.816950 28 6 0 6.329466 -0.255657 0.656735 29 6 0 5.158994 0.311266 -1.394570 30 6 0 6.349584 0.232040 -0.658458 31 6 0 7.584885 0.644212 -1.247516 32 1 0 -1.542631 -2.019849 1.054482 33 1 0 -0.300454 1.052196 1.158493 34 1 0 -1.726037 0.385124 1.988282 35 1 0 -0.126061 -2.143091 -1.657140 36 1 0 -1.792344 -2.676700 -1.350656 37 1 0 -0.432889 -3.524752 -0.586517 38 1 0 -0.969629 1.204767 -1.298561 39 1 0 -2.689631 0.037798 -2.525142 40 1 0 -5.988799 -1.215303 0.951087 41 1 0 -5.101274 -0.239678 -3.142959 42 1 0 -3.649760 2.040201 2.217968 43 1 0 3.081133 -1.233107 3.242842 44 1 0 -2.880766 4.322626 -1.178465 45 1 0 5.131361 -1.046987 2.236290 46 1 0 3.035152 -0.032138 -1.374389 47 1 0 7.254499 -0.322842 1.220373 48 1 0 5.179390 0.688055 -2.412251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443493 0.000000 3 F 8.753987 4.686091 0.000000 4 O 4.558923 4.266601 6.299780 0.000000 5 N 4.998833 3.442582 6.054510 2.947406 0.000000 6 N 2.562469 5.324257 8.682631 3.059111 4.796739 7 N 5.879783 4.574026 6.348968 2.793787 1.350469 8 N 7.090674 4.602924 5.845307 4.737504 2.188791 9 N 9.348452 12.788389 15.667160 9.403147 11.027993 10 C 3.819707 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367645 2.394352 3.813486 12 C 3.595582 2.907617 6.363842 2.406878 1.443882 13 C 4.992523 2.372978 4.137125 2.422793 2.827205 14 C 3.952139 4.147237 6.399759 2.816482 4.995620 15 C 1.750776 4.153399 7.826523 2.989374 4.285523 16 C 5.224041 1.355136 3.593891 3.736507 3.319290 17 C 6.226582 3.619240 3.615195 2.750174 3.604292 18 C 2.538183 6.239463 9.936002 4.302076 5.611459 19 C 6.539888 2.339395 2.347080 4.867657 4.348019 20 C 7.383137 4.115795 2.357955 4.138648 4.572132 21 C 5.877047 3.475891 5.731607 4.168553 1.341924 22 C 1.713894 5.995719 10.129638 5.049023 5.793261 23 C 7.492605 3.596909 1.341143 4.996330 4.860666 24 C 3.977812 7.603913 11.070415 5.075734 6.564119 25 C 7.021216 5.092429 6.191982 3.991662 2.086440 26 C 4.708228 8.708388 12.385852 6.452653 7.719705 27 C 4.964740 8.000449 10.973660 4.764847 6.605841 28 C 6.082118 9.973177 13.472177 7.362943 8.731217 29 C 6.284175 9.359058 12.180603 5.932681 7.760089 30 C 6.762410 10.268878 13.382239 7.143041 8.752167 31 C 8.187733 11.653940 14.629082 8.365089 9.987780 32 H 2.799489 2.380473 6.075048 3.308996 4.055029 33 H 3.259624 3.880118 7.413362 2.557685 2.075297 34 H 3.275447 2.287056 6.392479 3.354552 2.058627 35 H 4.394585 4.987537 6.952225 2.517432 5.172429 36 H 4.823998 3.969111 5.469437 3.103876 5.121489 37 H 3.893221 4.672196 7.092064 3.844781 5.910826 38 H 5.153866 4.562922 6.350553 0.976455 2.469519 39 H 6.420447 4.494241 4.502813 2.327721 3.852892 40 H 6.956524 2.578316 2.610068 5.840512 5.032542 41 H 8.336566 5.200119 2.599406 4.761606 5.389341 42 H 5.765098 3.044190 5.746482 4.830975 2.129329 43 H 2.451459 6.803929 11.090199 6.082887 6.595914 44 H 7.966708 6.094432 6.628037 4.585488 3.127499 45 H 4.442547 8.700158 12.643260 6.964326 7.988891 46 H 4.885520 7.361796 10.034238 3.819603 5.919236 47 H 6.788877 10.843510 14.476036 8.409285 9.655092 48 H 7.107345 9.824870 12.281519 6.083375 8.049621 6 7 8 9 10 6 N 0.000000 7 N 5.103215 0.000000 8 N 6.963772 2.256432 0.000000 9 N 7.600624 10.649601 12.757237 0.000000 10 C 3.181545 2.946482 4.380438 10.282215 0.000000 11 C 2.481472 4.441094 5.821831 10.018448 1.556813 12 C 3.542386 2.417774 3.596316 10.326864 1.549607 13 C 4.625549 3.312488 4.120320 11.714476 1.531715 14 C 3.005883 5.362952 6.863227 10.067702 2.545497 15 C 1.296140 4.891765 6.455071 8.858929 2.527481 16 C 5.494208 4.140868 4.273511 12.836689 2.570995 17 C 5.437152 3.609933 4.433655 12.073917 2.543586 18 C 1.375198 5.967508 7.768287 6.859862 4.373478 19 C 6.826184 5.034089 4.723738 14.127942 3.861135 20 C 6.779562 4.595394 4.869373 13.426096 3.838689 21 C 6.039348 2.199213 1.322424 12.292832 3.504601 22 C 2.313879 6.416321 7.924826 7.771259 4.749340 23 C 7.357386 5.200959 4.985943 14.373149 4.327580 24 C 2.447093 6.680381 8.640841 5.392371 5.469680 25 C 6.416088 1.323813 1.353091 11.770719 4.038212 26 C 3.732657 7.887035 9.767108 4.832300 6.770292 27 C 2.823599 6.444563 8.575404 4.834664 5.503632 28 C 4.867320 8.737902 10.700406 3.509382 7.860367 29 C 4.207658 7.456325 9.620809 3.511749 6.795073 30 C 5.060684 8.548550 10.636597 2.592396 7.874585 31 C 6.455771 9.677391 11.782400 1.163117 9.189413 32 H 3.327603 4.928402 5.928495 10.927492 2.141949 33 H 2.962254 2.713230 4.211471 9.347411 2.162824 34 H 3.982566 3.298021 3.918900 10.980893 2.202739 35 H 2.758504 5.284890 7.046356 9.259447 2.814432 36 H 4.038092 5.455709 6.747074 11.014366 2.760775 37 H 3.258826 6.373953 7.828262 10.149523 3.496716 38 H 3.740511 1.953304 4.042313 9.572346 1.929180 39 H 5.193233 3.523889 4.778978 11.347634 2.703758 40 H 7.570607 5.853356 5.242606 14.984727 4.725327 41 H 7.517229 5.192416 5.483860 13.818883 4.710510 42 H 6.371661 3.226844 2.152265 12.903576 3.902736 43 H 3.357239 7.251084 8.663001 7.742014 5.762910 44 H 7.132979 2.102480 2.148238 11.960919 4.873173 45 H 4.091736 8.321604 10.052732 5.636731 7.076943 46 H 2.444736 5.667319 7.853711 5.657753 4.703870 47 H 5.835232 9.704703 11.608625 3.487455 8.849243 48 H 4.841996 7.573385 9.788643 3.491753 7.115588 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529643 3.903106 3.068515 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482293 17 C 3.550555 3.642473 1.395775 3.601656 4.884644 18 C 3.663710 4.373638 5.853221 4.278157 2.216762 19 C 4.447357 4.371851 2.449455 4.873489 5.823140 20 C 4.730511 4.799567 2.439733 4.669542 6.144467 21 C 4.799525 2.524810 3.397128 5.990147 5.388676 22 C 3.912754 4.485395 6.146256 4.781227 2.437355 23 C 5.070583 5.068841 2.795994 5.193440 6.515971 24 C 4.920836 5.486477 6.971306 5.317294 3.576347 25 C 5.569213 3.463472 4.003480 6.467331 6.133068 26 C 6.151737 6.646244 8.278819 6.580480 4.721860 27 C 5.191323 5.704670 6.952381 5.363946 4.109771 28 C 7.340061 7.765136 9.369787 7.652368 5.968855 29 C 6.552470 6.973237 8.216030 6.630084 5.495407 30 C 7.515826 7.910966 9.345829 7.677566 6.295675 31 C 8.889096 9.231042 10.638662 8.981218 7.706391 32 H 1.095297 2.815239 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177582 2.610693 34 H 2.741915 1.088946 2.866476 4.219518 3.052872 35 H 2.160986 4.174180 3.533960 1.090877 2.732916 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709341 3.775491 3.728409 39 H 3.728232 3.887080 2.129099 3.586933 4.898418 40 H 5.167061 5.049547 3.426738 5.665437 6.474272 41 H 5.611494 5.714214 3.426394 5.367358 6.999817 42 H 4.961071 2.863638 3.702400 6.235242 5.549646 43 H 4.950102 5.346894 7.144500 5.831239 3.498585 44 H 6.419992 4.446146 4.796316 7.181423 6.979362 45 H 6.339334 6.845367 8.564268 6.879375 4.850032 46 H 4.532381 5.080823 6.087449 4.612808 3.698057 47 H 8.283571 8.682862 10.364391 8.624592 6.868907 48 H 7.016641 7.394611 8.453147 6.966563 6.129115 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608744 6.747587 0.000000 19 C 1.385581 2.785608 7.972283 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418196 4.103061 6.809814 4.130961 4.722910 22 C 6.634617 7.237746 1.373191 7.995888 8.515455 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866108 7.703992 1.467808 9.219247 9.080188 25 C 4.583479 4.098608 7.262499 5.181811 4.745929 26 C 9.093467 9.071746 2.508741 10.461129 10.444405 27 C 8.031941 7.449372 2.476685 9.332398 8.826358 28 C 10.276629 10.049844 3.777743 11.634808 11.433414 29 C 9.346403 8.606795 3.756700 10.627024 9.970110 30 C 10.394025 9.846146 4.267508 11.714319 11.222775 31 C 11.732660 11.054492 5.696758 13.036376 12.418704 32 H 2.754105 3.837007 4.316358 3.981997 4.808246 33 H 4.122629 4.470439 3.578365 5.447832 5.721386 34 H 2.913907 4.171443 4.667890 4.197608 5.168462 35 H 4.574478 3.812152 4.068038 5.598459 4.977180 36 H 3.397580 2.968706 5.339139 4.182326 3.826912 37 H 4.575660 4.603040 4.330642 5.541915 5.561463 38 H 3.983904 2.881598 4.847938 5.033953 4.193094 39 H 3.353242 1.084438 6.520217 3.869964 2.151084 40 H 2.154526 3.869361 8.638893 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321689 4.597427 7.073043 3.959615 5.097029 43 H 7.551609 8.273533 2.218441 8.904090 9.539432 44 H 5.464846 4.624642 7.983974 5.941414 5.158416 45 H 9.236168 9.481599 2.741122 10.608027 10.829783 46 H 7.248706 6.472830 2.661148 8.503905 7.838994 47 H 11.220536 11.088748 4.656949 12.588047 12.471324 48 H 9.671676 8.674388 4.626699 10.894555 10.001359 21 22 23 24 25 21 C 0.000000 22 C 6.830909 0.000000 23 C 4.712972 8.823591 0.000000 24 C 7.818138 2.537824 9.737702 0.000000 25 C 2.087147 7.641167 5.230765 7.970380 0.000000 26 C 8.919983 3.035042 11.051847 1.402920 9.145326 27 C 7.923312 3.766525 9.658377 1.403105 7.717713 28 C 9.957448 4.416210 12.139253 2.424540 9.969402 29 C 9.072227 4.950327 10.880106 2.424689 8.673049 30 C 10.029415 5.215544 12.065329 2.799978 9.757827 31 C 11.259743 6.621174 13.324545 4.229257 10.837083 32 H 4.794825 4.235886 4.841730 5.688578 5.922445 33 H 3.252363 3.764118 6.105016 4.580784 3.887727 34 H 2.648849 4.459148 5.152745 5.927753 4.131731 35 H 6.298038 4.864041 5.739786 4.855320 6.446915 36 H 5.964619 5.803992 4.337256 6.372016 6.411039 37 H 6.875162 4.702334 5.954262 5.378797 7.495198 38 H 3.676530 5.578214 5.086709 5.514821 3.138916 39 H 4.574340 7.202071 3.376877 7.304541 4.135085 40 H 4.612957 8.512981 2.163377 9.950802 5.907849 41 H 5.540612 9.384135 2.145529 9.744868 5.232629 42 H 1.080805 6.891297 4.799889 8.200878 3.147107 43 H 7.560202 1.081076 9.794800 2.946593 8.434238 44 H 3.132076 8.475680 5.778771 8.555216 1.081067 45 H 9.111677 2.745389 11.316579 2.163512 9.562219 46 H 7.258065 4.022663 8.734273 2.146586 6.942420 47 H 10.845751 5.084064 13.141089 3.409975 10.917004 48 H 9.366091 5.891502 11.014415 3.410213 8.734690 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812631 6.127966 8.077159 7.506246 8.384047 33 H 5.692827 4.836640 6.776288 6.072287 6.942404 34 H 6.976401 6.361827 8.189918 7.671558 8.499667 35 H 6.175518 4.653149 7.112683 5.833063 6.969405 36 H 7.656991 6.333573 8.709470 7.566437 8.673575 37 H 6.515658 5.584453 7.613285 6.829139 7.753748 38 H 6.857543 5.123447 7.696286 6.194157 7.411263 39 H 8.699356 6.870715 9.568416 7.934349 9.231991 40 H 11.136051 10.171215 12.359095 11.493729 12.526817 41 H 11.131781 9.360254 12.045736 10.422740 11.726782 42 H 9.237757 8.468692 10.358252 9.676456 10.560785 43 H 2.933858 4.309160 4.265563 5.311138 5.296185 44 H 9.732500 8.151831 10.447823 8.987516 10.109533 45 H 1.085595 3.406025 2.134632 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254326 3.315311 0.000000 34 H 9.860567 2.586410 1.779276 0.000000 35 H 8.209479 3.061822 4.262401 4.716025 0.000000 36 H 9.948443 2.505693 4.735634 4.530747 1.776280 37 H 9.061009 2.487798 4.900107 4.856846 1.774644 38 H 8.573012 4.032778 2.551115 3.470922 3.471072 39 H 10.371391 4.285234 4.506256 4.628190 3.475859 40 H 13.875754 4.519557 6.127139 4.669933 6.483466 41 H 12.857395 5.783724 6.574139 6.173511 5.530224 42 H 11.839579 4.719927 3.649178 2.548087 6.703197 43 H 6.631095 5.175623 4.582821 5.225082 5.926549 44 H 11.093482 6.855921 4.776515 5.183204 7.044361 45 H 4.584413 6.847284 5.922231 7.009733 6.633305 46 H 4.601479 5.550362 4.326377 5.843851 3.811738 47 H 2.671109 8.960851 7.679315 9.041070 8.128103 48 H 2.673002 8.033464 6.550687 8.193984 6.060808 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812842 0.000000 39 H 3.090800 4.641434 2.413447 0.000000 40 H 5.004391 6.210146 6.009136 4.953679 0.000000 41 H 4.483352 6.254672 4.749602 2.504938 4.301250 42 H 6.199535 7.012995 4.499670 5.237229 4.204093 43 H 6.850909 5.680139 6.555627 8.257515 9.355005 44 H 7.085540 8.241592 3.658949 4.495533 6.698023 45 H 7.966168 6.713304 7.401868 9.220408 11.195447 46 H 5.504452 4.984617 4.192131 5.839715 9.393583 47 H 9.695164 8.521328 8.735841 10.632247 13.276067 48 H 7.813683 7.251119 6.270385 7.896649 11.817920 41 42 43 44 45 41 H 0.000000 42 H 6.003689 0.000000 43 H 10.426751 7.554458 0.000000 44 H 5.441003 4.163721 9.271373 0.000000 45 H 11.588567 9.308016 2.291554 10.231689 0.000000 46 H 8.329007 7.866872 4.771086 7.348499 4.296628 47 H 13.103844 11.201877 4.726092 11.404315 2.462558 48 H 10.348269 10.060871 6.330373 8.927398 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864659 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3647597961 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3104158975 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3675 241. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 263 162. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000313 -0.000000823 -0.000000577 2 9 0.000000226 -0.000000271 0.000000324 3 9 -0.000000279 0.000000901 0.000000882 4 8 -0.000000178 0.000000398 0.000000183 5 7 0.000000388 -0.000000135 0.000000895 6 7 0.000000018 -0.000000206 -0.000000528 7 7 0.000000059 0.000000220 0.000001153 8 7 0.000000328 0.000000167 0.000001516 9 7 -0.000000164 -0.000000112 -0.000001108 10 6 -0.000000026 0.000000157 0.000000243 11 6 -0.000000021 -0.000000065 -0.000000310 12 6 0.000000220 -0.000000195 0.000000449 13 6 -0.000000061 0.000000322 0.000000406 14 6 -0.000000329 0.000000314 -0.000000571 15 6 0.000000003 -0.000000314 -0.000000470 16 6 -0.000000002 0.000000119 0.000000445 17 6 -0.000000314 0.000000752 0.000000449 18 6 0.000000173 -0.000000515 -0.000000649 19 6 -0.000000056 0.000000316 0.000000550 20 6 -0.000000405 0.000000932 0.000000679 21 6 0.000000452 -0.000000203 0.000001230 22 6 0.000000306 -0.000000865 -0.000000792 23 6 -0.000000183 0.000000715 0.000000763 24 6 -0.000000000 -0.000000429 -0.000000821 25 6 0.000000223 0.000000305 0.000001509 26 6 0.000000169 -0.000000736 -0.000001008 27 6 -0.000000104 -0.000000048 -0.000000641 28 6 0.000000118 -0.000000642 -0.000001126 29 6 -0.000000188 0.000000017 -0.000000694 30 6 -0.000000057 -0.000000266 -0.000000957 31 6 -0.000000251 -0.000000229 -0.000000977 32 1 0.000000038 -0.000000213 -0.000000317 33 1 0.000000253 -0.000000323 0.000000363 34 1 0.000000360 -0.000000470 0.000000414 35 1 -0.000000398 0.000000480 -0.000000594 36 1 -0.000000403 0.000000504 -0.000000464 37 1 -0.000000331 0.000000188 -0.000000935 38 1 -0.000000099 0.000000426 0.000000527 39 1 -0.000000378 0.000000907 0.000000456 40 1 0.000000096 0.000000141 0.000000639 41 1 -0.000000509 0.000001256 0.000000773 42 1 0.000000484 -0.000000408 0.000001248 43 1 0.000000450 -0.000001157 -0.000000851 44 1 0.000000116 0.000000526 0.000001747 45 1 0.000000303 -0.000001040 -0.000001108 46 1 -0.000000199 0.000000177 -0.000000482 47 1 0.000000178 -0.000000892 -0.000001248 48 1 -0.000000339 0.000000320 -0.000000613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001747 RMS 0.000000589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000022 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 67 DE= 2.73D-11 DEPred=-3.01D-12 R=-9.06D+00 Trust test=-9.06D+00 RLast= 2.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 0 -1 0 Eigenvalues --- 0.00140 0.00309 0.00369 0.00463 0.00546 Eigenvalues --- 0.00831 0.01009 0.01324 0.01406 0.01521 Eigenvalues --- 0.01813 0.01863 0.01907 0.02047 0.02060 Eigenvalues --- 0.02122 0.02132 0.02158 0.02163 0.02172 Eigenvalues --- 0.02177 0.02196 0.02201 0.02213 0.02223 Eigenvalues --- 0.02241 0.02244 0.02255 0.02264 0.02435 Eigenvalues --- 0.02478 0.02503 0.02547 0.02815 0.04004 Eigenvalues --- 0.04763 0.04977 0.05079 0.05492 0.05649 Eigenvalues --- 0.05682 0.05700 0.05926 0.06593 0.06745 Eigenvalues --- 0.07448 0.07994 0.08334 0.09212 0.12497 Eigenvalues --- 0.14614 0.15177 0.15843 0.15926 0.16000 Eigenvalues --- 0.16002 0.16002 0.16004 0.16006 0.16013 Eigenvalues --- 0.16021 0.16085 0.16210 0.16640 0.17077 Eigenvalues --- 0.17353 0.19529 0.20340 0.21845 0.22265 Eigenvalues --- 0.22686 0.22841 0.23395 0.23895 0.24057 Eigenvalues --- 0.24570 0.24700 0.24839 0.24997 0.25020 Eigenvalues --- 0.25183 0.25689 0.25869 0.26472 0.27412 Eigenvalues --- 0.28258 0.29067 0.29594 0.31682 0.31963 Eigenvalues --- 0.32870 0.33541 0.34245 0.34420 0.34453 Eigenvalues --- 0.34478 0.34645 0.34758 0.35071 0.35327 Eigenvalues --- 0.35349 0.35375 0.35442 0.35482 0.35544 Eigenvalues --- 0.35671 0.35899 0.35968 0.36075 0.36211 Eigenvalues --- 0.37207 0.41165 0.41806 0.42329 0.42809 Eigenvalues --- 0.42934 0.44774 0.45003 0.45376 0.46012 Eigenvalues --- 0.46492 0.46674 0.47036 0.47472 0.47746 Eigenvalues --- 0.48661 0.49160 0.49709 0.50155 0.52487 Eigenvalues --- 0.52831 0.53928 0.55200 0.56304 0.60708 Eigenvalues --- 0.64528 0.66143 1.26254 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-6.82919018D-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= 1.39927949D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 -0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 -0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 -0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 -0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 -0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 -0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 -0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 0.00000 0.00000 -0.00000 -0.00000 2.09059 A4 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 -0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 -0.00000 0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 -0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 -0.00000 0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 -0.00000 0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 -0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88471 A21 1.91835 -0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 -0.00000 0.00000 -0.00000 -0.00000 1.90272 A23 1.88349 0.00000 0.00000 0.00000 0.00000 1.88349 A24 1.89623 0.00000 0.00000 0.00000 0.00000 1.89623 A25 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90749 -0.00000 0.00000 0.00000 0.00000 1.90749 A27 2.14424 0.00000 0.00000 0.00000 0.00000 2.14424 A28 2.10457 0.00000 0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 -0.00000 0.00000 -0.00000 -0.00000 2.03435 A30 1.91942 0.00000 0.00000 -0.00000 -0.00000 1.91942 A31 1.92874 -0.00000 0.00000 0.00000 0.00000 1.92874 A32 1.92369 0.00000 0.00000 0.00000 0.00000 1.92369 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89485 0.00000 0.00000 -0.00000 -0.00000 1.89485 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12173 0.00000 0.00000 -0.00000 -0.00000 2.12173 A38 2.17768 0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04553 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2.11025 A59 2.25088 -0.00000 0.00000 -0.00000 -0.00000 2.25088 A60 2.06926 -0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08615 -0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A63 2.12607 -0.00000 0.00000 -0.00000 -0.00000 2.12607 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.07631 -0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 -0.00000 0.00000 -0.00000 -0.00000 2.00532 A67 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A68 2.15574 -0.00000 0.00000 -0.00000 -0.00000 2.15574 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 0.00000 0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 -0.00000 0.00000 -0.00000 -0.00000 2.10427 A75 2.09013 -0.00000 0.00000 -0.00000 -0.00000 2.09013 A76 2.10304 -0.00000 0.00000 0.00000 0.00000 2.10304 A77 2.08999 0.00000 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D120 -0.00560 -0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 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 0.000024 0.000004 NO Predicted change in Energy=-5.261681D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664388 2.622773 2 9 0 -3.555854 -0.969128 1.768339 3 9 0 -6.961812 -0.892988 -1.449285 4 8 0 -0.770954 0.251588 -1.224665 5 7 0 -2.109161 1.983785 0.749137 6 7 0 1.548944 -1.080076 0.259551 7 7 0 -1.832914 2.689716 -0.368501 8 7 0 -3.694809 3.487538 0.625638 9 7 0 8.590529 0.980004 -1.725803 10 6 0 -1.492861 -0.226085 -0.115076 11 6 0 -0.877929 -1.596629 0.293747 12 6 0 -1.355129 0.789132 1.047526 13 6 0 -2.971501 -0.419451 -0.464912 14 6 0 -0.803468 -2.546285 -0.903089 15 6 0 0.481907 -1.425985 0.908982 16 6 0 -3.932428 -0.776907 0.480847 17 6 0 -3.422347 -0.231632 -1.772448 18 6 0 2.645810 -0.977208 1.082637 19 6 0 -5.275403 -0.941795 0.182410 20 6 0 -4.759811 -0.387377 -2.124194 21 6 0 -3.227283 2.461614 1.316801 22 6 0 2.399120 -1.256202 2.404363 23 6 0 -5.667104 -0.739847 -1.134729 24 6 0 3.931034 -0.573823 0.499593 25 6 0 -2.812039 3.580255 -0.395624 26 6 0 5.129832 -0.655494 1.223746 27 6 0 3.964121 -0.089706 -0.816933 28 6 0 6.329470 -0.255694 0.656722 29 6 0 5.158983 0.311316 -1.394551 30 6 0 6.349580 0.232050 -0.658454 31 6 0 7.584880 0.644227 -1.247510 32 1 0 -1.542632 -2.019848 1.054490 33 1 0 -0.300451 1.052196 1.158487 34 1 0 -1.726036 0.385132 1.988279 35 1 0 -0.126065 -2.143102 -1.657132 36 1 0 -1.792348 -2.676710 -1.350644 37 1 0 -0.432892 -3.524759 -0.586504 38 1 0 -0.969625 1.204758 -1.298566 39 1 0 -2.689633 0.037785 -2.525142 40 1 0 -5.988799 -1.215296 0.951095 41 1 0 -5.101277 -0.239691 -3.142956 42 1 0 -3.649759 2.040212 2.217952 43 1 0 3.081135 -1.233101 3.242843 44 1 0 -2.880750 4.322622 -1.178489 45 1 0 5.131371 -1.047067 2.236261 46 1 0 3.035138 -0.032063 -1.374360 47 1 0 7.254509 -0.322912 1.220348 48 1 0 5.179373 0.688140 -2.412219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443494 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558925 4.266601 6.299780 0.000000 5 N 4.998838 3.442584 6.054511 2.947405 0.000000 6 N 2.562470 5.324256 8.682631 3.059110 4.796735 7 N 5.879786 4.574030 6.348973 2.793786 1.350469 8 N 7.090680 4.602928 5.845308 4.737501 2.188791 9 N 9.348451 12.788384 15.667159 9.403143 11.027976 10 C 3.819709 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367645 2.394353 3.813486 12 C 3.595587 2.907618 6.363842 2.406878 1.443882 13 C 4.992525 2.372978 4.137125 2.422793 2.827205 14 C 3.952138 4.147238 6.399759 2.816481 4.995620 15 C 1.750776 4.153399 7.826523 2.989375 4.285523 16 C 5.224042 1.355136 3.593891 3.736507 3.319292 17 C 6.226583 3.619240 3.615195 2.750173 3.604292 18 C 2.538183 6.239462 9.936001 4.302076 5.611456 19 C 6.539889 2.339395 2.347080 4.867657 4.348021 20 C 7.383138 4.115795 2.357955 4.138648 4.572132 21 C 5.877054 3.475894 5.731605 4.168550 1.341924 22 C 1.713894 5.995720 10.129638 5.049025 5.793262 23 C 7.492605 3.596909 1.341143 4.996330 4.860667 24 C 3.977811 7.603911 11.070414 5.075732 6.564113 25 C 7.021220 5.092434 6.191988 3.991660 2.086440 26 C 4.708228 8.708392 12.385853 6.452658 7.719719 27 C 4.964738 8.000439 10.973656 4.764836 6.605806 28 C 6.082118 9.973180 13.472178 7.362946 8.731225 29 C 6.284173 9.359049 12.180600 5.932671 7.760056 30 C 6.762408 10.268874 13.382238 7.143038 8.752153 31 C 8.187732 11.653935 14.629080 8.365085 9.987764 32 H 2.799489 2.380474 6.075048 3.308997 4.055030 33 H 3.259627 3.880118 7.413362 2.557686 2.075297 34 H 3.275453 2.287056 6.392478 3.354552 2.058628 35 H 4.394585 4.987537 6.952224 2.517430 5.172427 36 H 4.823997 3.969111 5.469438 3.103876 5.121490 37 H 3.893218 4.672197 7.092066 3.844780 5.910826 38 H 5.153867 4.562923 6.350555 0.976455 2.469517 39 H 6.420449 4.494241 4.502813 2.327720 3.852891 40 H 6.956525 2.578315 2.610069 5.840512 5.032544 41 H 8.336567 5.200119 2.599406 4.761606 5.389341 42 H 5.765106 3.044191 5.746475 4.830973 2.129330 43 H 2.451460 6.803930 11.090199 6.082887 6.595915 44 H 7.966711 6.094438 6.628045 4.585486 3.127499 45 H 4.442547 8.700166 12.643261 6.964334 7.988923 46 H 4.885518 7.361781 10.034232 3.819582 5.919180 47 H 6.788877 10.843515 14.476038 8.409292 9.655112 48 H 7.107343 9.824856 12.281514 6.083359 8.049571 6 7 8 9 10 6 N 0.000000 7 N 5.103209 0.000000 8 N 6.963767 2.256432 0.000000 9 N 7.600624 10.649579 12.757214 0.000000 10 C 3.181544 2.946482 4.380437 10.282210 0.000000 11 C 2.481472 4.441095 5.821831 10.018448 1.556813 12 C 3.542383 2.417774 3.596316 10.326853 1.549607 13 C 4.625548 3.312491 4.120320 11.714472 1.531716 14 C 3.005885 5.362952 6.863226 10.067709 2.545497 15 C 1.296140 4.891764 6.455071 8.858929 2.527481 16 C 5.494207 4.140873 4.273513 12.836685 2.570995 17 C 5.437151 3.609936 4.433652 12.073915 2.543586 18 C 1.375197 5.967504 7.768285 6.859861 4.373477 19 C 6.826183 5.034095 4.723740 14.127939 3.861135 20 C 6.779562 4.595398 4.869371 13.426095 3.838689 21 C 6.039345 2.199213 1.322424 12.292814 3.504600 22 C 2.313879 6.416320 7.924829 7.771257 4.749341 23 C 7.357385 5.200964 4.985943 14.373147 4.327580 24 C 2.447093 6.680371 8.640834 5.392371 5.469678 25 C 6.416082 1.323813 1.353091 11.770694 4.038213 26 C 3.732654 7.887047 9.767125 4.832299 6.770295 27 C 2.823603 6.444523 8.575364 4.834664 5.503621 28 C 4.867318 8.737908 10.700417 3.509382 7.860370 29 C 4.207661 7.456285 9.620768 3.511749 6.795063 30 C 5.060684 8.548532 10.636581 2.592396 7.874581 31 C 6.455771 9.677371 11.782380 1.163117 9.189408 32 H 3.327603 4.928404 5.928497 10.927493 2.141950 33 H 2.962251 2.713228 4.211471 9.347399 2.162824 34 H 3.982565 3.298021 3.918900 10.980883 2.202739 35 H 2.758506 5.284888 7.046352 9.259456 2.814431 36 H 4.038093 5.455710 6.747073 11.014374 2.760775 37 H 3.258827 6.373953 7.828262 10.149533 3.496716 38 H 3.740506 1.953302 4.042310 9.572335 1.929180 39 H 5.193232 3.523891 4.778974 11.347633 2.703758 40 H 7.570606 5.853361 5.242610 14.984723 4.725327 41 H 7.517229 5.192420 5.483857 13.818883 4.710510 42 H 6.371659 3.226844 2.152265 12.903561 3.902734 43 H 3.357239 7.251081 8.663002 7.742008 5.762911 44 H 7.132972 2.102480 2.148238 11.960890 4.873173 45 H 4.091730 8.321634 10.052770 5.636732 7.076952 46 H 2.444744 5.667253 7.853646 5.657752 4.703851 47 H 5.835229 9.704721 11.608650 3.487455 8.849249 48 H 4.842000 7.573325 9.788580 3.491752 7.115573 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529642 3.903106 3.068515 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482293 17 C 3.550555 3.642472 1.395775 3.601657 4.884644 18 C 3.663709 4.373637 5.853220 4.278158 2.216762 19 C 4.447357 4.371851 2.449456 4.873489 5.823140 20 C 4.730511 4.799567 2.439733 4.669543 6.144467 21 C 4.799525 2.524810 3.397126 5.990146 5.388676 22 C 3.912754 4.485397 6.146257 4.781227 2.437355 23 C 5.070583 5.068841 2.795994 5.193441 6.515971 24 C 4.920836 5.486473 6.971305 5.317296 3.576346 25 C 5.569214 3.463472 4.003483 6.467331 6.133067 26 C 6.151733 6.646256 8.278821 6.580469 4.721858 27 C 5.191326 5.704645 6.952374 5.363964 4.109773 28 C 7.340058 7.765143 9.369789 7.652361 5.968853 29 C 6.552473 6.973213 8.216022 6.630102 5.495409 30 C 7.515826 7.910958 9.345826 7.677571 6.295675 31 C 8.889097 9.231031 10.638658 8.981224 7.706391 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741916 1.088946 2.866476 4.219519 3.052873 35 H 2.160986 4.174179 3.533959 1.090877 2.732916 36 H 2.169506 4.237268 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709343 3.775491 3.728407 39 H 3.728232 3.887079 2.129099 3.586934 4.898418 40 H 5.167061 5.049547 3.426738 5.665437 6.474272 41 H 5.611495 5.714214 3.426394 5.367359 6.999817 42 H 4.961071 2.863639 3.702396 6.235241 5.549648 43 H 4.950102 5.346894 7.144500 5.831239 3.498585 44 H 6.419992 4.446146 4.796320 7.181422 6.979360 45 H 6.339326 6.845392 8.564273 6.879352 4.850027 46 H 4.532388 5.080781 6.087436 4.612842 3.698061 47 H 8.283567 8.682878 10.364396 8.624579 6.868905 48 H 7.016647 7.394576 8.453136 6.966590 6.129118 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785609 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418196 4.103058 6.809813 4.130961 4.722906 22 C 6.634617 7.237747 1.373191 7.995889 8.515456 23 C 2.370772 2.388284 8.606834 1.388908 1.387969 24 C 7.866106 7.703991 1.467808 9.219245 9.080187 25 C 4.583484 4.098609 7.262495 5.181816 4.745932 26 C 9.093470 9.071748 2.508740 10.461131 10.444407 27 C 8.031933 7.449366 2.476685 9.332392 8.826354 28 C 10.276631 10.049845 3.777742 11.634809 11.433416 29 C 9.346395 8.606790 3.756700 10.627018 9.970107 30 C 10.394022 9.846144 4.267507 11.714316 11.222774 31 C 11.732656 11.054490 5.696758 13.036373 12.418703 32 H 2.754105 3.837007 4.316358 3.981997 4.808247 33 H 4.122629 4.470439 3.578363 5.447832 5.721386 34 H 2.913906 4.171442 4.667890 4.197606 5.168461 35 H 4.574477 3.812151 4.068039 5.598458 4.977180 36 H 3.397580 2.968707 5.339139 4.182326 3.826913 37 H 4.575661 4.603041 4.330642 5.541916 5.561464 38 H 3.983906 2.881601 4.847935 5.033955 4.193097 39 H 3.353242 1.084438 6.520217 3.869965 2.151084 40 H 2.154526 3.869361 8.638892 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321686 4.597421 7.073044 3.959611 5.097022 43 H 7.551609 8.273534 2.218441 8.904091 9.539432 44 H 5.464852 4.624645 7.983968 5.941422 5.158421 45 H 9.236174 9.481602 2.741120 10.608031 10.829785 46 H 7.248693 6.472821 2.661148 8.503895 7.838988 47 H 11.220540 11.088751 4.656948 12.588050 12.471327 48 H 9.671665 8.674381 4.626699 10.894546 10.001354 21 22 23 24 25 21 C 0.000000 22 C 6.830913 0.000000 23 C 4.712970 8.823592 0.000000 24 C 7.818133 2.537823 9.737701 0.000000 25 C 2.087147 7.641167 5.230770 7.970370 0.000000 26 C 8.920000 3.035044 11.051848 1.402920 9.145340 27 C 7.923278 3.766522 9.658373 1.403105 7.717671 28 C 9.957459 4.416211 12.139254 2.424540 9.969409 29 C 9.072192 4.950324 10.880102 2.424688 8.673004 30 C 10.029402 5.215542 12.065327 2.799977 9.757808 31 C 11.259727 6.621171 13.324543 4.229256 10.837061 32 H 4.794826 4.235886 4.841730 5.688578 5.922447 33 H 3.252364 3.764119 6.105016 4.580779 3.887727 34 H 2.648850 4.459150 5.152744 5.927750 4.131732 35 H 6.298035 4.864041 5.739786 4.855322 6.446912 36 H 5.964618 5.803992 4.337256 6.372017 6.411040 37 H 6.875162 4.702332 5.954263 5.378799 7.495198 38 H 3.676527 5.578213 5.086712 5.514815 3.138913 39 H 4.574335 7.202072 3.376877 7.304541 4.135084 40 H 4.612958 8.512981 2.163377 9.950800 5.907856 41 H 5.540608 9.384136 2.145529 9.744867 5.232631 42 H 1.080805 6.891302 4.799883 8.200875 3.147107 43 H 7.560205 1.081076 9.794801 2.946590 8.434236 44 H 3.132076 8.475679 5.778778 8.555205 1.081067 45 H 9.111714 2.745394 11.316581 2.163512 9.562253 46 H 7.258008 4.022659 8.734266 2.146587 6.942351 47 H 10.845775 5.084065 13.141092 3.409975 10.917026 48 H 9.366038 5.891497 11.014409 3.410213 8.734623 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812627 6.127969 8.077157 7.506249 8.384047 33 H 5.692841 4.836609 6.776297 6.072259 6.942394 34 H 6.976413 6.361805 8.189926 7.671537 8.499660 35 H 6.175508 4.653170 7.112676 5.833083 6.969411 36 H 7.656982 6.333590 8.709464 7.566454 8.673581 37 H 6.515642 5.584479 7.613274 6.829164 7.753755 38 H 6.857549 5.123422 7.696289 6.194134 7.411253 39 H 8.699358 6.870711 9.568417 7.934345 9.231990 40 H 11.136053 10.171208 12.359095 11.493722 12.526814 41 H 11.131782 9.360251 12.045737 10.422738 11.726782 42 H 9.237776 8.468662 10.358264 9.676425 10.560774 43 H 2.933861 4.309152 4.265563 5.311130 5.296180 44 H 9.732513 8.151786 10.447829 8.987467 10.109511 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254314 3.315311 0.000000 34 H 9.860559 2.586412 1.779276 0.000000 35 H 8.209486 3.061822 4.262400 4.716025 0.000000 36 H 9.948450 2.505692 4.735634 4.530747 1.776280 37 H 9.061018 2.487798 4.900107 4.856848 1.774644 38 H 8.573002 4.032778 2.551114 3.470921 3.471071 39 H 10.371390 4.285235 4.506256 4.628189 3.475858 40 H 13.875750 4.519556 6.127139 4.669932 6.483465 41 H 12.857394 5.783724 6.574140 6.173510 5.530224 42 H 11.839566 4.719928 3.649179 2.548088 6.703195 43 H 6.631089 5.175624 4.582821 5.225084 5.926550 44 H 11.093456 6.855923 4.776514 5.183204 7.044358 45 H 4.584413 6.847277 5.922262 7.009759 6.633282 46 H 4.601479 5.550368 4.326324 5.843815 3.811778 47 H 2.671109 8.960848 7.679333 9.041086 8.128090 48 H 2.673002 8.033470 6.550645 8.193954 6.060839 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968044 4.812841 0.000000 39 H 3.090801 4.641435 2.413450 0.000000 40 H 5.004391 6.210147 6.009138 4.953679 0.000000 41 H 4.483353 6.254673 4.749605 2.504938 4.301250 42 H 6.199533 7.012996 4.499667 5.237222 4.204089 43 H 6.850909 5.680139 6.555625 8.257516 9.355005 44 H 7.085541 8.241592 3.658947 4.495534 6.698031 45 H 7.966147 6.713269 7.401883 9.220410 11.195451 46 H 5.504483 4.984664 4.192087 5.839707 9.393573 47 H 9.695152 8.521307 8.735850 10.632250 13.276070 48 H 7.813709 7.251157 6.270351 7.896643 11.817911 41 42 43 44 45 41 H 0.000000 42 H 6.003682 0.000000 43 H 10.426752 7.554464 0.000000 44 H 5.441007 4.163721 9.271370 0.000000 45 H 11.588568 9.308054 2.291567 10.231723 0.000000 46 H 8.329002 7.866821 4.771077 7.348427 4.296628 47 H 13.103846 11.201903 4.726095 11.404336 2.462559 48 H 10.348266 10.060823 6.330363 8.927325 4.962018 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3649689300 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3106250182 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2157. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1298 813. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3348 2807. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000311 -0.000000815 -0.000000613 2 9 0.000000231 -0.000000270 0.000000275 3 9 -0.000000296 0.000000897 0.000000894 4 8 -0.000000118 0.000000359 0.000000247 5 7 0.000000142 -0.000000090 0.000001090 6 7 -0.000000083 -0.000000175 -0.000000571 7 7 0.000000329 0.000000262 0.000000899 8 7 0.000000507 -0.000000103 0.000001719 9 7 -0.000000204 -0.000000126 -0.000001091 10 6 -0.000000028 0.000000050 0.000000161 11 6 -0.000000117 0.000000051 -0.000000309 12 6 0.000000278 -0.000000287 0.000000463 13 6 -0.000000134 0.000000370 0.000000311 14 6 -0.000000298 0.000000281 -0.000000625 15 6 0.000000130 -0.000000315 -0.000000440 16 6 0.000000046 0.000000126 0.000000456 17 6 -0.000000264 0.000000729 0.000000571 18 6 -0.000000003 -0.000000520 -0.000000776 19 6 0.000000044 0.000000304 0.000000683 20 6 -0.000000328 0.000000942 0.000000680 21 6 0.000000254 -0.000000018 0.000001199 22 6 0.000000319 -0.000000908 -0.000000634 23 6 -0.000000269 0.000000728 0.000000631 24 6 0.000000106 -0.000000445 -0.000000746 25 6 -0.000000000 0.000000342 0.000001593 26 6 0.000000282 -0.000000698 -0.000000979 27 6 -0.000000125 -0.000000044 -0.000000778 28 6 0.000000084 -0.000000608 -0.000001176 29 6 -0.000000023 0.000000013 -0.000000670 30 6 -0.000000003 -0.000000247 -0.000000990 31 6 -0.000000329 -0.000000263 -0.000000930 32 1 0.000000046 -0.000000206 -0.000000321 33 1 0.000000308 -0.000000320 0.000000374 34 1 0.000000351 -0.000000452 0.000000396 35 1 -0.000000420 0.000000465 -0.000000568 36 1 -0.000000388 0.000000507 -0.000000460 37 1 -0.000000341 0.000000193 -0.000000920 38 1 -0.000000150 0.000000457 0.000000506 39 1 -0.000000403 0.000000907 0.000000471 40 1 0.000000055 0.000000135 0.000000628 41 1 -0.000000523 0.000001256 0.000000769 42 1 0.000000569 -0.000000364 0.000001122 43 1 0.000000457 -0.000001182 -0.000000804 44 1 0.000000167 0.000000509 0.000001716 45 1 0.000000281 -0.000000989 -0.000001107 46 1 -0.000000240 0.000000143 -0.000000478 47 1 0.000000141 -0.000000864 -0.000001255 48 1 -0.000000350 0.000000280 -0.000000610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001719 RMS 0.000000590 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 0.000000045 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 68 DE= 2.50D-11 DEPred=-5.26D-12 R=-4.75D+00 Trust test=-4.75D+00 RLast= 8.15D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00109 0.00332 0.00370 0.00477 0.00546 Eigenvalues --- 0.00828 0.01008 0.01351 0.01413 0.01521 Eigenvalues --- 0.01814 0.01863 0.01908 0.02047 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02164 0.02172 Eigenvalues --- 0.02177 0.02196 0.02201 0.02213 0.02223 Eigenvalues --- 0.02242 0.02244 0.02255 0.02264 0.02437 Eigenvalues --- 0.02484 0.02501 0.02557 0.02814 0.04004 Eigenvalues --- 0.04773 0.04981 0.05087 0.05515 0.05650 Eigenvalues --- 0.05692 0.05701 0.05941 0.06605 0.06746 Eigenvalues --- 0.07458 0.07995 0.08346 0.09214 0.12507 Eigenvalues --- 0.14618 0.15218 0.15853 0.15935 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16006 0.16013 Eigenvalues --- 0.16014 0.16086 0.16218 0.16643 0.17082 Eigenvalues --- 0.17385 0.19527 0.20351 0.21849 0.22274 Eigenvalues --- 0.22685 0.22865 0.23405 0.23906 0.24076 Eigenvalues --- 0.24584 0.24725 0.24843 0.24998 0.25034 Eigenvalues --- 0.25191 0.25699 0.25871 0.26477 0.27409 Eigenvalues --- 0.28262 0.29083 0.29594 0.31716 0.31984 Eigenvalues --- 0.32874 0.33562 0.34242 0.34422 0.34453 Eigenvalues --- 0.34478 0.34643 0.34766 0.35077 0.35331 Eigenvalues --- 0.35351 0.35377 0.35442 0.35482 0.35544 Eigenvalues --- 0.35671 0.35900 0.35974 0.36060 0.36214 Eigenvalues --- 0.37194 0.41120 0.41780 0.42341 0.42834 Eigenvalues --- 0.42951 0.44773 0.45050 0.45390 0.46042 Eigenvalues --- 0.46499 0.46672 0.47041 0.47470 0.47739 Eigenvalues --- 0.48690 0.49148 0.49719 0.50178 0.52508 Eigenvalues --- 0.52834 0.53952 0.55270 0.56301 0.60712 Eigenvalues --- 0.64538 0.66253 1.26277 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-3.29529934D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.30047 0.69953 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 -0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 -0.00000 0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 -0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 0.00000 -0.00000 0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 -0.00000 0.00000 -0.00000 2.65942 R6 1.84523 0.00000 -0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 -0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 -0.00000 0.00000 0.00000 2.53587 R10 2.44935 -0.00000 -0.00000 0.00000 -0.00000 2.44935 R11 2.59875 0.00000 0.00000 -0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 -0.00000 0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 -0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 -0.00000 0.00000 2.92833 R18 2.89452 -0.00000 -0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 0.00000 0.00000 -0.00000 0.00000 2.83886 R21 2.06981 -0.00000 -0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 0.00000 0.00000 -0.00000 0.00000 2.06479 R23 2.05781 -0.00000 -0.00000 0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 -0.00000 -0.00000 0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 -0.00000 0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 -0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 -0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 -0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 -0.00000 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-3.13818 D115 3.13963 0.00000 -0.00000 -0.00000 -0.00000 3.13963 D116 0.00008 0.00000 -0.00000 -0.00000 -0.00000 0.00007 D117 -0.00189 0.00000 0.00000 -0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 -0.00000 0.00000 -3.14053 D119 3.13304 0.00000 0.00000 0.00000 0.00000 3.13304 D120 -0.00560 0.00000 0.00000 -0.00000 0.00000 -0.00560 D121 0.00336 0.00000 -0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 -0.00000 0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 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 0.000017 0.000004 NO Predicted change in Energy=-1.481073D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664390 2.622769 2 9 0 -3.555854 -0.969133 1.768336 3 9 0 -6.961811 -0.892986 -1.449289 4 8 0 -0.770954 0.251595 -1.224663 5 7 0 -2.109164 1.983783 0.749145 6 7 0 1.548944 -1.080075 0.259550 7 7 0 -1.832920 2.689718 -0.368492 8 7 0 -3.694814 3.487535 0.625653 9 7 0 8.590532 0.979992 -1.725807 10 6 0 -1.492861 -0.226083 -0.115076 11 6 0 -0.877928 -1.596627 0.293742 12 6 0 -1.355130 0.789130 1.047530 13 6 0 -2.971501 -0.419449 -0.464914 14 6 0 -0.803466 -2.546280 -0.903096 15 6 0 0.481907 -1.425984 0.908979 16 6 0 -3.932428 -0.776908 0.480844 17 6 0 -3.422347 -0.231626 -1.772448 18 6 0 2.645810 -0.977207 1.082636 19 6 0 -5.275403 -0.941797 0.182406 20 6 0 -4.759810 -0.387370 -2.124196 21 6 0 -3.227285 2.461610 1.316812 22 6 0 2.399120 -1.256204 2.404361 23 6 0 -5.667103 -0.739845 -1.134732 24 6 0 3.931035 -0.573823 0.499593 25 6 0 -2.812046 3.580255 -0.395611 26 6 0 5.129829 -0.655465 1.223757 27 6 0 3.964127 -0.089736 -0.816945 28 6 0 6.329467 -0.255668 0.656731 29 6 0 5.158990 0.311282 -1.394564 30 6 0 6.349583 0.232044 -0.658457 31 6 0 7.584883 0.644218 -1.247514 32 1 0 -1.542632 -2.019850 1.054484 33 1 0 -0.300453 1.052195 1.158491 34 1 0 -1.726037 0.385126 1.988281 35 1 0 -0.126062 -2.143095 -1.657138 36 1 0 -1.792345 -2.676703 -1.350652 37 1 0 -0.432890 -3.524754 -0.586514 38 1 0 -0.969628 1.204764 -1.298563 39 1 0 -2.689632 0.037794 -2.525142 40 1 0 -5.988799 -1.215301 0.951090 41 1 0 -5.101275 -0.239681 -3.142958 42 1 0 -3.649760 2.040205 2.217963 43 1 0 3.081134 -1.233106 3.242842 44 1 0 -2.880760 4.322624 -1.178473 45 1 0 5.131364 -1.047011 2.236282 46 1 0 3.035148 -0.032115 -1.374380 47 1 0 7.254502 -0.322863 1.220366 48 1 0 5.179384 0.688082 -2.412241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443493 0.000000 3 F 8.753987 4.686091 0.000000 4 O 4.558924 4.266601 6.299780 0.000000 5 N 4.998835 3.442583 6.054510 2.947405 0.000000 6 N 2.562469 5.324257 8.682631 3.059111 4.796737 7 N 5.879784 4.574028 6.348969 2.793786 1.350469 8 N 7.090676 4.602926 5.845307 4.737502 2.188791 9 N 9.348452 12.788386 15.667160 9.403145 11.027986 10 C 3.819708 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367645 2.394352 3.813486 12 C 3.595584 2.907617 6.363842 2.406878 1.443882 13 C 4.992524 2.372978 4.137125 2.422793 2.827205 14 C 3.952139 4.147237 6.399759 2.816481 4.995620 15 C 1.750776 4.153399 7.826523 2.989374 4.285523 16 C 5.224041 1.355136 3.593891 3.736507 3.319291 17 C 6.226582 3.619240 3.615195 2.750174 3.604292 18 C 2.538183 6.239462 9.936001 4.302076 5.611458 19 C 6.539888 2.339395 2.347080 4.867657 4.348020 20 C 7.383137 4.115795 2.357955 4.138648 4.572131 21 C 5.877050 3.475893 5.731606 4.168552 1.341924 22 C 1.713894 5.995719 10.129638 5.049024 5.793261 23 C 7.492605 3.596909 1.341143 4.996330 4.860666 24 C 3.977812 7.603912 11.070415 5.075733 6.564116 25 C 7.021217 5.092431 6.191984 3.991662 2.086440 26 C 4.708228 8.708389 12.385852 6.452655 7.719708 27 C 4.964739 8.000446 10.973659 4.764844 6.605829 28 C 6.082118 9.973178 13.472177 7.362944 8.731218 29 C 6.284174 9.359055 12.180602 5.932678 7.760078 30 C 6.762409 10.268877 13.382239 7.143040 8.752161 31 C 8.187733 11.653938 14.629081 8.365087 9.987774 32 H 2.799489 2.380473 6.075048 3.308996 4.055030 33 H 3.259625 3.880118 7.413362 2.557685 2.075297 34 H 3.275450 2.287056 6.392479 3.354552 2.058627 35 H 4.394585 4.987537 6.952225 2.517431 5.172428 36 H 4.823998 3.969111 5.469438 3.103876 5.121490 37 H 3.893220 4.672196 7.092065 3.844780 5.910826 38 H 5.153866 4.562923 6.350553 0.976455 2.469518 39 H 6.420448 4.494241 4.502813 2.327721 3.852892 40 H 6.956524 2.578315 2.610068 5.840512 5.032543 41 H 8.336567 5.200119 2.599406 4.761606 5.389341 42 H 5.765101 3.044192 5.746479 4.830975 2.129329 43 H 2.451460 6.803929 11.090199 6.082887 6.595915 44 H 7.966709 6.094435 6.628039 4.585487 3.127499 45 H 4.442547 8.700160 12.643260 6.964328 7.988900 46 H 4.885519 7.361791 10.034236 3.819597 5.919218 47 H 6.788877 10.843511 14.476037 8.409287 9.655097 48 H 7.107345 9.824865 12.281517 6.083370 8.049605 6 7 8 9 10 6 N 0.000000 7 N 5.103213 0.000000 8 N 6.963770 2.256432 0.000000 9 N 7.600624 10.649593 12.757228 0.000000 10 C 3.181545 2.946482 4.380438 10.282213 0.000000 11 C 2.481472 4.441095 5.821831 10.018448 1.556813 12 C 3.542385 2.417774 3.596316 10.326860 1.549607 13 C 4.625549 3.312489 4.120320 11.714474 1.531716 14 C 3.005884 5.362952 6.863227 10.067704 2.545497 15 C 1.296140 4.891764 6.455071 8.858929 2.527481 16 C 5.494208 4.140870 4.273512 12.836687 2.570995 17 C 5.437152 3.609934 4.433654 12.073917 2.543586 18 C 1.375197 5.967506 7.768286 6.859861 4.373477 19 C 6.826184 5.034092 4.723739 14.127940 3.861135 20 C 6.779562 4.595395 4.869372 13.426096 3.838689 21 C 6.039347 2.199213 1.322424 12.292825 3.504601 22 C 2.313879 6.416321 7.924827 7.771258 4.749340 23 C 7.357386 5.200961 4.985943 14.373148 4.327580 24 C 2.447093 6.680377 8.640838 5.392371 5.469679 25 C 6.416085 1.323813 1.353091 11.770709 4.038212 26 C 3.732656 7.887038 9.767113 4.832299 6.770293 27 C 2.823600 6.444550 8.575391 4.834664 5.503629 28 C 4.867319 8.737902 10.700408 3.509382 7.860368 29 C 4.207659 7.456312 9.620795 3.511748 6.795070 30 C 5.060684 8.548543 10.636591 2.592396 7.874584 31 C 6.455771 9.677384 11.782392 1.163117 9.189411 32 H 3.327603 4.928403 5.928496 10.927492 2.141950 33 H 2.962253 2.713229 4.211471 9.347406 2.162824 34 H 3.982566 3.298021 3.918900 10.980889 2.202739 35 H 2.758505 5.284889 7.046354 9.259450 2.814432 36 H 4.038092 5.455709 6.747073 11.014368 2.760775 37 H 3.258826 6.373953 7.828262 10.149526 3.496716 38 H 3.740509 1.953303 4.042312 9.572342 1.929180 39 H 5.193233 3.523889 4.778976 11.347633 2.703758 40 H 7.570607 5.853358 5.242608 14.984725 4.725327 41 H 7.517230 5.192417 5.483858 13.818883 4.710510 42 H 6.371660 3.226844 2.152265 12.903570 3.902736 43 H 3.357239 7.251083 8.663001 7.742012 5.762911 44 H 7.132976 2.102480 2.148238 11.960908 4.873173 45 H 4.091734 8.321612 10.052743 5.636731 7.076946 46 H 2.444738 5.667298 7.853690 5.657752 4.703864 47 H 5.835231 9.704707 11.608631 3.487455 8.849245 48 H 4.841997 7.573365 9.788622 3.491752 7.115583 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482293 17 C 3.550555 3.642472 1.395775 3.601657 4.884644 18 C 3.663710 4.373638 5.853221 4.278158 2.216762 19 C 4.447357 4.371851 2.449456 4.873489 5.823140 20 C 4.730511 4.799567 2.439733 4.669543 6.144467 21 C 4.799525 2.524810 3.397127 5.990146 5.388676 22 C 3.912754 4.485396 6.146256 4.781227 2.437355 23 C 5.070583 5.068841 2.795994 5.193441 6.515971 24 C 4.920836 5.486476 6.971306 5.317295 3.576347 25 C 5.569213 3.463472 4.003481 6.467331 6.133067 26 C 6.151736 6.646247 8.278819 6.580477 4.721859 27 C 5.191324 5.704662 6.952379 5.363951 4.109772 28 C 7.340060 7.765138 9.369788 7.652366 5.968855 29 C 6.552471 6.973229 8.216027 6.630090 5.495408 30 C 7.515826 7.910963 9.345828 7.677567 6.295675 31 C 8.889096 9.231038 10.638660 8.981219 7.706391 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741915 1.088946 2.866476 4.219519 3.052873 35 H 2.160986 4.174180 3.533960 1.090877 2.732916 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709342 3.775491 3.728408 39 H 3.728232 3.887079 2.129099 3.586934 4.898418 40 H 5.167061 5.049547 3.426738 5.665437 6.474272 41 H 5.611495 5.714214 3.426394 5.367359 6.999817 42 H 4.961071 2.863639 3.702399 6.235242 5.549647 43 H 4.950102 5.346894 7.144500 5.831239 3.498585 44 H 6.419992 4.446146 4.796317 7.181422 6.979361 45 H 6.339332 6.845374 8.564269 6.879368 4.850031 46 H 4.532383 5.080810 6.087445 4.612818 3.698058 47 H 8.283570 8.682866 10.364392 8.624588 6.868906 48 H 7.016643 7.394599 8.453144 6.966571 6.129116 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418197 4.103060 6.809813 4.130961 4.722908 22 C 6.634617 7.237746 1.373191 7.995888 8.515455 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866107 7.703992 1.467808 9.219246 9.080188 25 C 4.583481 4.098608 7.262498 5.181813 4.745929 26 C 9.093468 9.071747 2.508740 10.461130 10.444406 27 C 8.031939 7.449370 2.476685 9.332396 8.826357 28 C 10.276630 10.049844 3.777743 11.634808 11.433415 29 C 9.346400 8.606793 3.756700 10.627022 9.970109 30 C 10.394024 9.846145 4.267507 11.714318 11.222775 31 C 11.732658 11.054491 5.696758 13.036374 12.418703 32 H 2.754104 3.837007 4.316358 3.981997 4.808246 33 H 4.122629 4.470439 3.578364 5.447832 5.721386 34 H 2.913906 4.171443 4.667890 4.197607 5.168462 35 H 4.574478 3.812152 4.068038 5.598459 4.977181 36 H 3.397580 2.968707 5.339139 4.182326 3.826913 37 H 4.575661 4.603041 4.330642 5.541916 5.561464 38 H 3.983905 2.881599 4.847937 5.033953 4.193095 39 H 3.353242 1.084438 6.520218 3.869964 2.151084 40 H 2.154526 3.869361 8.638893 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321688 4.597425 7.073044 3.959614 5.097026 43 H 7.551609 8.273534 2.218441 8.904090 9.539432 44 H 5.464849 4.624642 7.983972 5.941417 5.158418 45 H 9.236170 9.481600 2.741121 10.608028 10.829784 46 H 7.248702 6.472828 2.661148 8.503902 7.838992 47 H 11.220537 11.088749 4.656949 12.588048 12.471325 48 H 9.671673 8.674386 4.626699 10.894552 10.001358 21 22 23 24 25 21 C 0.000000 22 C 6.830910 0.000000 23 C 4.712971 8.823591 0.000000 24 C 7.818136 2.537824 9.737702 0.000000 25 C 2.087147 7.641167 5.230766 7.970376 0.000000 26 C 8.919987 3.035043 11.051847 1.402920 9.145329 27 C 7.923301 3.766524 9.658376 1.403105 7.717699 28 C 9.957451 4.416210 12.139253 2.424540 9.969403 29 C 9.072215 4.950326 10.880105 2.424689 8.673034 30 C 10.029410 5.215543 12.065328 2.799978 9.757820 31 C 11.259736 6.621173 13.324545 4.229256 10.837075 32 H 4.794826 4.235886 4.841730 5.688578 5.922446 33 H 3.252363 3.764118 6.105016 4.580782 3.887727 34 H 2.648849 4.459149 5.152744 5.927751 4.131731 35 H 6.298037 4.864041 5.739787 4.855320 6.446913 36 H 5.964619 5.803992 4.337256 6.372016 6.411039 37 H 6.875162 4.702333 5.954263 5.378798 7.495197 38 H 3.676529 5.578214 5.086710 5.514819 3.138915 39 H 4.574338 7.202071 3.376877 7.304541 4.135084 40 H 4.612958 8.512981 2.163377 9.950801 5.907852 41 H 5.540610 9.384135 2.145529 9.744868 5.232629 42 H 1.080805 6.891299 4.799887 8.200877 3.147107 43 H 7.560203 1.081076 9.794800 2.946592 8.434237 44 H 3.132076 8.475680 5.778773 8.555211 1.081067 45 H 9.111688 2.745391 11.316580 2.163512 9.562228 46 H 7.258047 4.022662 8.734271 2.146586 6.942398 47 H 10.845757 5.084064 13.141090 3.409975 10.917009 48 H 9.366074 5.891500 11.014413 3.410213 8.734668 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812630 6.127967 8.077158 7.506247 8.384047 33 H 5.692830 4.836630 6.776290 6.072278 6.942400 34 H 6.976405 6.361820 8.189920 7.671551 8.499664 35 H 6.175515 4.653155 7.112681 5.833069 6.969407 36 H 7.656989 6.333578 8.709468 7.566442 8.673577 37 H 6.515654 5.584461 7.613282 6.829147 7.753751 38 H 6.857544 5.123439 7.696286 6.194149 7.411259 39 H 8.699357 6.870714 9.568416 7.934348 9.231991 40 H 11.136051 10.171213 12.359094 11.493726 12.526815 41 H 11.131782 9.360253 12.045736 10.422739 11.726782 42 H 9.237762 8.468683 10.358255 9.676446 10.560781 43 H 2.933859 4.309157 4.265563 5.311135 5.296183 44 H 9.732503 8.151816 10.447823 8.987499 10.109525 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254321 3.315311 0.000000 34 H 9.860564 2.586411 1.779276 0.000000 35 H 8.209481 3.061822 4.262400 4.716026 0.000000 36 H 9.948445 2.505693 4.735634 4.530747 1.776280 37 H 9.061012 2.487798 4.900107 4.856847 1.774644 38 H 8.573008 4.032778 2.551115 3.470922 3.471071 39 H 10.371390 4.285234 4.506256 4.628190 3.475859 40 H 13.875752 4.519557 6.127139 4.669932 6.483466 41 H 12.857395 5.783724 6.574139 6.173510 5.530225 42 H 11.839573 4.719928 3.649178 2.548087 6.703197 43 H 6.631093 5.175624 4.582821 5.225083 5.926549 44 H 11.093472 6.855922 4.776515 5.183204 7.044359 45 H 4.584413 6.847282 5.922240 7.009741 6.633298 46 H 4.601479 5.550363 4.326360 5.843839 3.811750 47 H 2.671109 8.960850 7.679319 9.041074 8.128099 48 H 2.673002 8.033466 6.550673 8.193974 6.060817 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812841 0.000000 39 H 3.090800 4.641435 2.413448 0.000000 40 H 5.004391 6.210146 6.009137 4.953679 0.000000 41 H 4.483353 6.254672 4.749603 2.504938 4.301250 42 H 6.199534 7.012996 4.499669 5.237226 4.204092 43 H 6.850909 5.680139 6.555626 8.257516 9.355005 44 H 7.085540 8.241591 3.658948 4.495533 6.698026 45 H 7.966162 6.713293 7.401872 9.220409 11.195448 46 H 5.504462 4.984631 4.192117 5.839713 9.393580 47 H 9.695161 8.521322 8.735843 10.632248 13.276067 48 H 7.813691 7.251131 6.270374 7.896647 11.817917 41 42 43 44 45 41 H 0.000000 42 H 6.003686 0.000000 43 H 10.426752 7.554460 0.000000 44 H 5.441004 4.163721 9.271372 0.000000 45 H 11.588568 9.308027 2.291558 10.231699 0.000000 46 H 8.329006 7.866856 4.771083 7.348476 4.296628 47 H 13.103845 11.201884 4.726093 11.404319 2.462558 48 H 10.348268 10.060855 6.330370 8.927374 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864659 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3648500536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3105061517 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2251. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3490 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3293. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1461 484. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000330 -0.000000818 -0.000000600 2 9 0.000000232 -0.000000269 0.000000312 3 9 -0.000000270 0.000000902 0.000000888 4 8 -0.000000182 0.000000409 0.000000208 5 7 0.000000347 -0.000000039 0.000000799 6 7 0.000000027 -0.000000188 -0.000000563 7 7 0.000000064 0.000000211 0.000001180 8 7 0.000000284 0.000000168 0.000001574 9 7 -0.000000156 -0.000000111 -0.000001112 10 6 -0.000000009 0.000000147 0.000000211 11 6 -0.000000044 -0.000000034 -0.000000307 12 6 0.000000214 -0.000000174 0.000000471 13 6 -0.000000071 0.000000322 0.000000389 14 6 -0.000000317 0.000000300 -0.000000588 15 6 -0.000000009 -0.000000327 -0.000000430 16 6 0.000000003 0.000000120 0.000000440 17 6 -0.000000300 0.000000746 0.000000478 18 6 0.000000173 -0.000000514 -0.000000640 19 6 -0.000000029 0.000000315 0.000000573 20 6 -0.000000384 0.000000932 0.000000682 21 6 0.000000453 -0.000000257 0.000001299 22 6 0.000000307 -0.000000864 -0.000000782 23 6 -0.000000223 0.000000715 0.000000734 24 6 0.000000010 -0.000000435 -0.000000813 25 6 0.000000305 0.000000238 0.000001479 26 6 0.000000129 -0.000000743 -0.000001004 27 6 -0.000000111 -0.000000061 -0.000000623 28 6 0.000000117 -0.000000653 -0.000001089 29 6 -0.000000213 0.000000023 -0.000000717 30 6 -0.000000051 -0.000000259 -0.000000972 31 6 -0.000000214 -0.000000218 -0.000000990 32 1 0.000000039 -0.000000210 -0.000000318 33 1 0.000000256 -0.000000336 0.000000368 34 1 0.000000362 -0.000000468 0.000000408 35 1 -0.000000406 0.000000476 -0.000000585 36 1 -0.000000403 0.000000504 -0.000000467 37 1 -0.000000334 0.000000185 -0.000000929 38 1 -0.000000107 0.000000419 0.000000520 39 1 -0.000000389 0.000000905 0.000000460 40 1 0.000000084 0.000000141 0.000000633 41 1 -0.000000509 0.000001256 0.000000773 42 1 0.000000487 -0.000000402 0.000001234 43 1 0.000000436 -0.000001167 -0.000000851 44 1 0.000000115 0.000000542 0.000001728 45 1 0.000000304 -0.000001033 -0.000001119 46 1 -0.000000205 0.000000177 -0.000000479 47 1 0.000000187 -0.000000893 -0.000001249 48 1 -0.000000333 0.000000322 -0.000000615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001728 RMS 0.000000589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000020 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 69 DE= -3.59D-11 DEPred=-1.48D-11 R= 2.43D+00 Trust test= 2.43D+00 RLast= 5.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00142 0.00310 0.00369 0.00461 0.00546 Eigenvalues --- 0.00832 0.01008 0.01318 0.01406 0.01521 Eigenvalues --- 0.01813 0.01863 0.01907 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02163 0.02172 Eigenvalues --- 0.02177 0.02196 0.02200 0.02213 0.02223 Eigenvalues --- 0.02241 0.02244 0.02255 0.02264 0.02435 Eigenvalues --- 0.02476 0.02505 0.02547 0.02815 0.04003 Eigenvalues --- 0.04759 0.04979 0.05074 0.05493 0.05648 Eigenvalues --- 0.05685 0.05700 0.05923 0.06594 0.06750 Eigenvalues --- 0.07446 0.08003 0.08335 0.09212 0.12496 Eigenvalues --- 0.14614 0.15150 0.15837 0.15925 0.16000 Eigenvalues --- 0.16002 0.16004 0.16004 0.16006 0.16011 Eigenvalues --- 0.16014 0.16086 0.16215 0.16641 0.17083 Eigenvalues --- 0.17365 0.19532 0.20328 0.21840 0.22257 Eigenvalues --- 0.22683 0.22832 0.23394 0.23874 0.24051 Eigenvalues --- 0.24578 0.24687 0.24841 0.24997 0.25022 Eigenvalues --- 0.25181 0.25703 0.25869 0.26474 0.27405 Eigenvalues --- 0.28264 0.29059 0.29597 0.31685 0.31945 Eigenvalues --- 0.32868 0.33529 0.34245 0.34422 0.34453 Eigenvalues --- 0.34478 0.34645 0.34756 0.35071 0.35330 Eigenvalues --- 0.35349 0.35375 0.35441 0.35480 0.35544 Eigenvalues --- 0.35673 0.35898 0.35970 0.36082 0.36214 Eigenvalues --- 0.37216 0.41088 0.41775 0.42332 0.42789 Eigenvalues --- 0.42936 0.44775 0.45008 0.45373 0.46025 Eigenvalues --- 0.46497 0.46676 0.47049 0.47471 0.47748 Eigenvalues --- 0.48668 0.49170 0.49699 0.50171 0.52525 Eigenvalues --- 0.52843 0.53944 0.55190 0.56305 0.60704 Eigenvalues --- 0.64557 0.66094 1.26224 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-5.80512393D-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= 1.41570651D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 -0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 -0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 -0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 -0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 -0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A4 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 -0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 -0.00000 0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 -0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 -0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 -0.00000 0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 -0.00000 0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 -0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88471 A21 1.91835 -0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 0.00000 0.00000 -0.00000 -0.00000 1.90272 A23 1.88349 0.00000 0.00000 0.00000 0.00000 1.88349 A24 1.89623 0.00000 0.00000 0.00000 0.00000 1.89623 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90749 -0.00000 0.00000 -0.00000 -0.00000 1.90749 A27 2.14424 -0.00000 0.00000 0.00000 0.00000 2.14424 A28 2.10457 0.00000 0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 -0.00000 0.00000 -0.00000 -0.00000 2.03435 A30 1.91942 0.00000 0.00000 -0.00000 -0.00000 1.91942 A31 1.92874 -0.00000 0.00000 0.00000 0.00000 1.92874 A32 1.92369 -0.00000 0.00000 0.00000 0.00000 1.92369 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89705 0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89485 0.00000 0.00000 -0.00000 -0.00000 1.89485 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12173 0.00000 0.00000 -0.00000 -0.00000 2.12173 A38 2.17768 -0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04553 0.00000 0.00000 -0.00000 -0.00000 2.04553 A41 2.15577 -0.00000 0.00000 0.00000 0.00000 2.15578 A42 2.13192 -0.00000 0.00000 -0.00000 -0.00000 2.13191 A43 2.05488 0.00000 0.00000 -0.00000 -0.00000 2.05488 A44 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637 A45 2.00160 -0.00000 0.00000 0.00000 0.00000 2.00160 A46 2.07282 -0.00000 0.00000 0.00000 0.00000 2.07282 A47 2.20865 0.00000 0.00000 -0.00000 -0.00000 2.20865 A48 2.04913 0.00000 0.00000 -0.00000 -0.00000 2.04913 A49 2.11211 -0.00000 0.00000 -0.00000 -0.00000 2.11211 A50 2.12194 0.00000 0.00000 0.00000 0.00000 2.12194 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12322 -0.00000 0.00000 -0.00000 -0.00000 2.12322 A53 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 1.92807 -0.00000 0.00000 -0.00000 -0.00000 1.92807 A55 2.14073 0.00000 0.00000 0.00000 0.00000 2.14073 A56 2.21437 0.00000 0.00000 0.00000 0.00000 2.21437 A57 1.92199 0.00000 0.00000 -0.00000 -0.00000 1.92199 A58 2.11025 -0.00000 0.00000 0.00000 0.00000 2.11025 A59 2.25088 -0.00000 0.00000 -0.00000 -0.00000 2.25088 A60 2.06926 -0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08615 -0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A63 2.12607 -0.00000 0.00000 -0.00000 -0.00000 2.12607 A64 2.08080 0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.07631 0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 0.00000 0.00000 -0.00000 -0.00000 2.00532 A67 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A68 2.15574 -0.00000 0.00000 -0.00000 -0.00000 2.15574 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 0.00000 0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 -0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07171 -0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 -0.00000 0.00000 -0.00000 -0.00000 2.10427 A75 2.09013 -0.00000 0.00000 -0.00000 -0.00000 2.09013 A76 2.10304 -0.00000 0.00000 0.00000 0.00000 2.10304 A77 2.08999 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-0.00000 3.13550 D84 -0.00688 -0.00000 0.00000 0.00000 0.00000 -0.00688 D85 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.12485 0.00000 0.00000 0.00000 0.00000 -3.12485 D87 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D88 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D89 -2.95862 0.00000 0.00000 0.00003 0.00003 -2.95858 D90 0.18579 0.00000 0.00000 0.00003 0.00003 0.18582 D91 0.19999 0.00000 0.00000 0.00004 0.00004 0.20002 D92 -2.93880 0.00000 0.00000 0.00004 0.00004 -2.93876 D93 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D94 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D95 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D96 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00291 -0.00000 0.00000 0.00000 0.00000 -0.00291 D99 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D100 3.13945 -0.00000 0.00000 0.00000 0.00000 3.13945 D101 -3.12983 -0.00000 0.00000 0.00000 0.00000 -3.12983 D102 0.02595 0.00000 0.00000 0.00000 0.00000 0.02596 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D104 -3.11844 0.00000 0.00000 0.00000 0.00000 -3.11844 D105 3.13140 -0.00000 0.00000 -0.00000 -0.00000 3.13140 D106 -0.00692 0.00000 0.00000 -0.00000 -0.00000 -0.00692 D107 -0.00746 -0.00000 0.00000 -0.00000 -0.00000 -0.00746 D108 3.13740 0.00000 0.00000 -0.00000 -0.00000 3.13740 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13922 D111 3.12324 -0.00000 0.00000 -0.00000 -0.00000 3.12324 D112 -0.01164 -0.00000 0.00000 -0.00000 -0.00000 -0.01164 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13818 D115 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00008 D117 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D118 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D119 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D120 -0.00560 -0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 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 0.000021 0.000004 NO Predicted change in Energy=-4.268425D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664388 2.622774 2 9 0 -3.555854 -0.969126 1.768340 3 9 0 -6.961812 -0.892989 -1.449284 4 8 0 -0.770954 0.251587 -1.224665 5 7 0 -2.109160 1.983785 0.749135 6 7 0 1.548943 -1.080076 0.259552 7 7 0 -1.832913 2.689716 -0.368504 8 7 0 -3.694809 3.487538 0.625634 9 7 0 8.590528 0.980006 -1.725802 10 6 0 -1.492861 -0.226086 -0.115076 11 6 0 -0.877929 -1.596629 0.293748 12 6 0 -1.355129 0.789133 1.047525 13 6 0 -2.971501 -0.419452 -0.464912 14 6 0 -0.803469 -2.546286 -0.903087 15 6 0 0.481907 -1.425984 0.908983 16 6 0 -3.932428 -0.776906 0.480848 17 6 0 -3.422347 -0.231633 -1.772447 18 6 0 2.645810 -0.977208 1.082637 19 6 0 -5.275403 -0.941795 0.182411 20 6 0 -4.759811 -0.387379 -2.124194 21 6 0 -3.227283 2.461615 1.316798 22 6 0 2.399121 -1.256202 2.404363 23 6 0 -5.667104 -0.739848 -1.134728 24 6 0 3.931034 -0.573823 0.499593 25 6 0 -2.812038 3.580254 -0.395628 26 6 0 5.129833 -0.655503 1.223744 27 6 0 3.964119 -0.089697 -0.816929 28 6 0 6.329471 -0.255701 0.656719 29 6 0 5.158981 0.311325 -1.394548 30 6 0 6.349580 0.232051 -0.658454 31 6 0 7.584879 0.644229 -1.247509 32 1 0 -1.542633 -2.019848 1.054492 33 1 0 -0.300451 1.052196 1.158486 34 1 0 -1.726036 0.385133 1.988278 35 1 0 -0.126065 -2.143104 -1.657131 36 1 0 -1.792348 -2.676711 -1.350642 37 1 0 -0.432893 -3.524759 -0.586502 38 1 0 -0.969625 1.204757 -1.298568 39 1 0 -2.689633 0.037783 -2.525143 40 1 0 -5.988799 -1.215295 0.951096 41 1 0 -5.101277 -0.239693 -3.142956 42 1 0 -3.649760 2.040214 2.217949 43 1 0 3.081136 -1.233100 3.242843 44 1 0 -2.880749 4.322620 -1.178493 45 1 0 5.131373 -1.047083 2.236255 46 1 0 3.035135 -0.032049 -1.374355 47 1 0 7.254511 -0.322926 1.220342 48 1 0 5.179370 0.688156 -2.412213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443494 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558926 4.266601 6.299780 0.000000 5 N 4.998839 3.442585 6.054511 2.947404 0.000000 6 N 2.562470 5.324256 8.682631 3.059110 4.796734 7 N 5.879786 4.574030 6.348974 2.793786 1.350469 8 N 7.090681 4.602928 5.845307 4.737500 2.188791 9 N 9.348450 12.788383 15.667158 9.403142 11.027974 10 C 3.819709 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367645 2.394353 3.813486 12 C 3.595587 2.907618 6.363842 2.406878 1.443882 13 C 4.992525 2.372978 4.137125 2.422793 2.827205 14 C 3.952138 4.147238 6.399759 2.816481 4.995620 15 C 1.750776 4.153399 7.826522 2.989375 4.285523 16 C 5.224042 1.355136 3.593891 3.736507 3.319292 17 C 6.226584 3.619240 3.615195 2.750173 3.604292 18 C 2.538183 6.239462 9.936001 4.302076 5.611457 19 C 6.539889 2.339395 2.347080 4.867657 4.348021 20 C 7.383138 4.115795 2.357955 4.138648 4.572132 21 C 5.877055 3.475894 5.731604 4.168550 1.341924 22 C 1.713894 5.995720 10.129639 5.049025 5.793263 23 C 7.492605 3.596909 1.341143 4.996330 4.860667 24 C 3.977811 7.603911 11.070414 5.075732 6.564112 25 C 7.021221 5.092434 6.191988 3.991660 2.086440 26 C 4.708228 8.708393 12.385853 6.452659 7.719723 27 C 4.964738 8.000438 10.973655 4.764834 6.605801 28 C 6.082118 9.973180 13.472178 7.362947 8.731228 29 C 6.284173 9.359047 12.180599 5.932669 7.760050 30 C 6.762408 10.268874 13.382237 7.143037 8.752152 31 C 8.187731 11.653935 14.629080 8.365085 9.987762 32 H 2.799489 2.380473 6.075048 3.308997 4.055031 33 H 3.259628 3.880118 7.413362 2.557686 2.075297 34 H 3.275454 2.287056 6.392478 3.354552 2.058628 35 H 4.394585 4.987537 6.952224 2.517430 5.172427 36 H 4.823997 3.969111 5.469438 3.103876 5.121490 37 H 3.893218 4.672197 7.092065 3.844780 5.910826 38 H 5.153867 4.562923 6.350556 0.976455 2.469517 39 H 6.420449 4.494241 4.502813 2.327720 3.852891 40 H 6.956525 2.578315 2.610069 5.840512 5.032544 41 H 8.336567 5.200119 2.599406 4.761606 5.389341 42 H 5.765107 3.044190 5.746474 4.830973 2.129330 43 H 2.451460 6.803930 11.090199 6.082888 6.595916 44 H 7.966712 6.094438 6.628045 4.585486 3.127499 45 H 4.442547 8.700168 12.643261 6.964336 7.988930 46 H 4.885517 7.361778 10.034231 3.819578 5.919170 47 H 6.788877 10.843517 14.476039 8.409293 9.655117 48 H 7.107342 9.824854 12.281513 6.083356 8.049562 6 7 8 9 10 6 N 0.000000 7 N 5.103209 0.000000 8 N 6.963767 2.256432 0.000000 9 N 7.600624 10.649577 12.757212 0.000000 10 C 3.181544 2.946482 4.380437 10.282209 0.000000 11 C 2.481472 4.441095 5.821831 10.018448 1.556813 12 C 3.542383 2.417774 3.596316 10.326852 1.549607 13 C 4.625548 3.312492 4.120319 11.714472 1.531715 14 C 3.005885 5.362952 6.863226 10.067709 2.545497 15 C 1.296140 4.891763 6.455071 8.858929 2.527481 16 C 5.494207 4.140873 4.273513 12.836684 2.570995 17 C 5.437151 3.609937 4.433651 12.073915 2.543586 18 C 1.375197 5.967503 7.768285 6.859861 4.373477 19 C 6.826183 5.034096 4.723740 14.127938 3.861135 20 C 6.779562 4.595399 4.869369 13.426095 3.838689 21 C 6.039345 2.199213 1.322424 12.292812 3.504599 22 C 2.313879 6.416320 7.924830 7.771256 4.749341 23 C 7.357385 5.200965 4.985942 14.373147 4.327580 24 C 2.447093 6.680371 8.640834 5.392370 5.469677 25 C 6.416081 1.323813 1.353091 11.770691 4.038212 26 C 3.732653 7.887051 9.767130 4.832299 6.770296 27 C 2.823603 6.444517 8.575358 4.834664 5.503620 28 C 4.867318 8.737910 10.700420 3.509381 7.860370 29 C 4.207662 7.456279 9.620762 3.511748 6.795062 30 C 5.060684 8.548531 10.636579 2.592396 7.874581 31 C 6.455771 9.677369 11.782378 1.163117 9.189408 32 H 3.327603 4.928404 5.928497 10.927493 2.141950 33 H 2.962250 2.713228 4.211471 9.347397 2.162824 34 H 3.982565 3.298021 3.918900 10.980882 2.202739 35 H 2.758506 5.284887 7.046352 9.259456 2.814431 36 H 4.038093 5.455710 6.747072 11.014374 2.760775 37 H 3.258827 6.373953 7.828262 10.149534 3.496716 38 H 3.740506 1.953302 4.042310 9.572334 1.929180 39 H 5.193232 3.523891 4.778973 11.347632 2.703758 40 H 7.570606 5.853362 5.242610 14.984722 4.725327 41 H 7.517229 5.192420 5.483856 13.818882 4.710510 42 H 6.371659 3.226844 2.152265 12.903560 3.902734 43 H 3.357239 7.251081 8.663004 7.742007 5.762911 44 H 7.132972 2.102480 2.148238 11.960887 4.873173 45 H 4.091729 8.321641 10.052779 5.636732 7.076953 46 H 2.444745 5.667242 7.853635 5.657752 4.703848 47 H 5.835229 9.704726 11.608656 3.487455 8.849250 48 H 4.842001 7.573315 9.788570 3.491752 7.115571 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529642 3.903106 3.068515 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482293 17 C 3.550555 3.642472 1.395775 3.601657 4.884644 18 C 3.663709 4.373637 5.853220 4.278158 2.216762 19 C 4.447357 4.371851 2.449456 4.873489 5.823140 20 C 4.730511 4.799567 2.439733 4.669543 6.144467 21 C 4.799525 2.524810 3.397125 5.990145 5.388676 22 C 3.912754 4.485398 6.146257 4.781226 2.437355 23 C 5.070583 5.068841 2.795994 5.193440 6.515971 24 C 4.920836 5.486473 6.971304 5.317296 3.576346 25 C 5.569213 3.463472 4.003483 6.467330 6.133067 26 C 6.151733 6.646259 8.278822 6.580467 4.721857 27 C 5.191327 5.704641 6.952372 5.363967 4.109773 28 C 7.340058 7.765145 9.369790 7.652359 5.968853 29 C 6.552474 6.973209 8.216021 6.630104 5.495409 30 C 7.515826 7.910957 9.345826 7.677571 6.295675 31 C 8.889097 9.231030 10.638658 8.981224 7.706391 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741916 1.088946 2.866475 4.219519 3.052874 35 H 2.160986 4.174179 3.533959 1.090877 2.732916 36 H 2.169506 4.237268 2.696319 1.093251 3.441287 37 H 2.165775 4.704278 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709343 3.775491 3.728407 39 H 3.728232 3.887079 2.129099 3.586933 4.898418 40 H 5.167060 5.049547 3.426738 5.665437 6.474272 41 H 5.611495 5.714214 3.426394 5.367358 6.999817 42 H 4.961071 2.863639 3.702395 6.235240 5.549648 43 H 4.950102 5.346895 7.144500 5.831239 3.498585 44 H 6.419992 4.446146 4.796320 7.181422 6.979360 45 H 6.339325 6.845397 8.564274 6.879348 4.850026 46 H 4.532389 5.080773 6.087434 4.612848 3.698062 47 H 8.283566 8.682881 10.364397 8.624576 6.868904 48 H 7.016647 7.394570 8.453135 6.966595 6.129119 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785609 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418196 4.103057 6.809813 4.130960 4.722905 22 C 6.634617 7.237747 1.373191 7.995889 8.515456 23 C 2.370772 2.388284 8.606834 1.388908 1.387969 24 C 7.866106 7.703991 1.467808 9.219245 9.080187 25 C 4.583484 4.098609 7.262495 5.181817 4.745932 26 C 9.093470 9.071748 2.508740 10.461132 10.444407 27 C 8.031932 7.449366 2.476685 9.332391 8.826353 28 C 10.276631 10.049846 3.777742 11.634810 11.433416 29 C 9.346394 8.606789 3.756700 10.627017 9.970106 30 C 10.394021 9.846144 4.267507 11.714316 11.222774 31 C 11.732655 11.054489 5.696757 13.036372 12.418702 32 H 2.754104 3.837007 4.316357 3.981997 4.808246 33 H 4.122629 4.470439 3.578364 5.447832 5.721386 34 H 2.913906 4.171442 4.667890 4.197606 5.168461 35 H 4.574477 3.812151 4.068038 5.598458 4.977180 36 H 3.397580 2.968707 5.339139 4.182326 3.826913 37 H 4.575661 4.603041 4.330641 5.541916 5.561464 38 H 3.983906 2.881601 4.847935 5.033955 4.193097 39 H 3.353242 1.084438 6.520217 3.869965 2.151084 40 H 2.154526 3.869361 8.638892 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321685 4.597420 7.073045 3.959610 5.097021 43 H 7.551609 8.273534 2.218440 8.904091 9.539433 44 H 5.464852 4.624645 7.983968 5.941422 5.158421 45 H 9.236175 9.481602 2.741120 10.608032 10.829785 46 H 7.248691 6.472820 2.661148 8.503893 7.838986 47 H 11.220541 11.088752 4.656948 12.588051 12.471327 48 H 9.671663 8.674380 4.626699 10.894544 10.001353 21 22 23 24 25 21 C 0.000000 22 C 6.830914 0.000000 23 C 4.712969 8.823592 0.000000 24 C 7.818133 2.537823 9.737701 0.000000 25 C 2.087147 7.641167 5.230770 7.970370 0.000000 26 C 8.920004 3.035044 11.051848 1.402920 9.145344 27 C 7.923272 3.766521 9.658372 1.403105 7.717664 28 C 9.957463 4.416211 12.139254 2.424540 9.969412 29 C 9.072187 4.950323 10.880101 2.424688 8.672998 30 C 10.029401 5.215541 12.065327 2.799977 9.757807 31 C 11.259725 6.621171 13.324543 4.229256 10.837058 32 H 4.794826 4.235886 4.841730 5.688578 5.922447 33 H 3.252364 3.764120 6.105016 4.580779 3.887727 34 H 2.648850 4.459151 5.152744 5.927750 4.131732 35 H 6.298035 4.864041 5.739786 4.855322 6.446911 36 H 5.964618 5.803992 4.337256 6.372017 6.411039 37 H 6.875161 4.702332 5.954263 5.378799 7.495197 38 H 3.676527 5.578213 5.086712 5.514815 3.138913 39 H 4.574334 7.202072 3.376877 7.304540 4.135083 40 H 4.612957 8.512981 2.163377 9.950800 5.907856 41 H 5.540607 9.384136 2.145529 9.744867 5.232630 42 H 1.080805 6.891304 4.799882 8.200876 3.147107 43 H 7.560206 1.081076 9.794801 2.946590 8.434237 44 H 3.132076 8.475680 5.778778 8.555204 1.081067 45 H 9.111723 2.745395 11.316582 2.163512 9.562261 46 H 7.257998 4.022658 8.734264 2.146587 6.942339 47 H 10.845781 5.084065 13.141092 3.409975 10.917032 48 H 9.366029 5.891496 11.014407 3.410213 8.734612 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812627 6.127969 8.077156 7.506250 8.384047 33 H 5.692844 4.836604 6.776299 6.072254 6.942393 34 H 6.976416 6.361802 8.189928 7.671534 8.499659 35 H 6.175505 4.653174 7.112675 5.833086 6.969411 36 H 7.656980 6.333593 8.709462 7.566457 8.673581 37 H 6.515638 5.584484 7.613272 6.829168 7.753756 38 H 6.857551 5.123418 7.696291 6.194130 7.411252 39 H 8.699359 6.870710 9.568417 7.934344 9.231990 40 H 11.136053 10.171207 12.359096 11.493721 12.526813 41 H 11.131782 9.360251 12.045737 10.422737 11.726782 42 H 9.237780 8.468657 10.358268 9.676420 10.560774 43 H 2.933862 4.309151 4.265563 5.311128 5.296179 44 H 9.732517 8.151779 10.447832 8.987460 10.109509 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254313 3.315311 0.000000 34 H 9.860558 2.586412 1.779276 0.000000 35 H 8.209487 3.061822 4.262400 4.716026 0.000000 36 H 9.948450 2.505692 4.735634 4.530747 1.776280 37 H 9.061019 2.487798 4.900107 4.856848 1.774644 38 H 8.573001 4.032778 2.551114 3.470921 3.471071 39 H 10.371389 4.285234 4.506256 4.628189 3.475858 40 H 13.875750 4.519556 6.127139 4.669932 6.483465 41 H 12.857394 5.783724 6.574140 6.173509 5.530224 42 H 11.839564 4.719928 3.649180 2.548088 6.703194 43 H 6.631089 5.175624 4.582821 5.225085 5.926550 44 H 11.093453 6.855923 4.776514 5.183204 7.044357 45 H 4.584413 6.847276 5.922269 7.009764 6.633278 46 H 4.601479 5.550369 4.326315 5.843808 3.811785 47 H 2.671109 8.960847 7.679338 9.041089 8.128087 48 H 2.673001 8.033471 6.550638 8.193948 6.060844 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968044 4.812841 0.000000 39 H 3.090800 4.641434 2.413450 0.000000 40 H 5.004391 6.210147 6.009138 4.953679 0.000000 41 H 4.483353 6.254672 4.749605 2.504938 4.301250 42 H 6.199532 7.012995 4.499666 5.237221 4.204088 43 H 6.850909 5.680139 6.555625 8.257516 9.355006 44 H 7.085541 8.241591 3.658946 4.495533 6.698032 45 H 7.966143 6.713262 7.401887 9.220411 11.195452 46 H 5.504489 4.984672 4.192080 5.839705 9.393571 47 H 9.695149 8.521302 8.735853 10.632251 13.276071 48 H 7.813714 7.251164 6.270345 7.896642 11.817909 41 42 43 44 45 41 H 0.000000 42 H 6.003680 0.000000 43 H 10.426752 7.554465 0.000000 44 H 5.441007 4.163721 9.271371 0.000000 45 H 11.588568 9.308062 2.291570 10.231731 0.000000 46 H 8.329002 7.866812 4.771075 7.348414 4.296628 47 H 13.103846 11.201909 4.726096 11.404342 2.462559 48 H 10.348265 10.060815 6.330361 8.927313 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3650231219 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3106792047 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 980. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 919. Iteration 1 A^-1*A deviation from orthogonality is 3.42D-15 for 809 242. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000299 -0.000000817 -0.000000615 2 9 0.000000230 -0.000000271 0.000000277 3 9 -0.000000283 0.000000900 0.000000895 4 8 -0.000000114 0.000000367 0.000000242 5 7 0.000000235 -0.000000116 0.000001007 6 7 -0.000000020 -0.000000157 -0.000000526 7 7 0.000000265 0.000000249 0.000000991 8 7 0.000000496 -0.000000004 0.000001648 9 7 -0.000000242 -0.000000139 -0.000001073 10 6 -0.000000011 0.000000055 0.000000173 11 6 -0.000000113 0.000000069 -0.000000312 12 6 0.000000271 -0.000000254 0.000000469 13 6 -0.000000123 0.000000364 0.000000332 14 6 -0.000000298 0.000000269 -0.000000619 15 6 0.000000092 -0.000000338 -0.000000431 16 6 0.000000013 0.000000115 0.000000469 17 6 -0.000000276 0.000000734 0.000000545 18 6 0.000000046 -0.000000508 -0.000000765 19 6 0.000000043 0.000000309 0.000000659 20 6 -0.000000360 0.000000934 0.000000684 21 6 0.000000293 -0.000000062 0.000001205 22 6 0.000000344 -0.000000893 -0.000000718 23 6 -0.000000262 0.000000727 0.000000645 24 6 0.000000057 -0.000000455 -0.000000759 25 6 -0.000000005 0.000000328 0.000001587 26 6 0.000000158 -0.000000707 -0.000001006 27 6 -0.000000158 -0.000000085 -0.000000673 28 6 0.000000067 -0.000000699 -0.000000939 29 6 -0.000000277 0.000000008 -0.000000774 30 6 -0.000000136 -0.000000289 -0.000000933 31 6 0.000000085 -0.000000124 -0.000001125 32 1 0.000000042 -0.000000208 -0.000000316 33 1 0.000000300 -0.000000327 0.000000374 34 1 0.000000348 -0.000000460 0.000000397 35 1 -0.000000414 0.000000471 -0.000000573 36 1 -0.000000395 0.000000505 -0.000000466 37 1 -0.000000340 0.000000190 -0.000000922 38 1 -0.000000148 0.000000454 0.000000504 39 1 -0.000000392 0.000000912 0.000000464 40 1 0.000000061 0.000000136 0.000000625 41 1 -0.000000518 0.000001258 0.000000769 42 1 0.000000543 -0.000000380 0.000001160 43 1 0.000000449 -0.000001184 -0.000000808 44 1 0.000000161 0.000000505 0.000001729 45 1 0.000000300 -0.000000980 -0.000001104 46 1 -0.000000208 0.000000145 -0.000000484 47 1 0.000000207 -0.000000850 -0.000001248 48 1 -0.000000311 0.000000301 -0.000000662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001729 RMS 0.000000589 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 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 70 DE= 6.41D-11 DEPred=-4.27D-12 R=-1.50D+01 Trust test=-1.50D+01 RLast= 7.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00108 0.00334 0.00370 0.00480 0.00545 Eigenvalues --- 0.00828 0.01008 0.01345 0.01414 0.01521 Eigenvalues --- 0.01814 0.01862 0.01908 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02164 0.02172 Eigenvalues --- 0.02177 0.02196 0.02201 0.02213 0.02223 Eigenvalues --- 0.02242 0.02244 0.02255 0.02264 0.02438 Eigenvalues --- 0.02484 0.02502 0.02563 0.02814 0.04004 Eigenvalues --- 0.04773 0.04981 0.05089 0.05515 0.05650 Eigenvalues --- 0.05694 0.05701 0.05944 0.06605 0.06742 Eigenvalues --- 0.07458 0.07997 0.08346 0.09213 0.12509 Eigenvalues --- 0.14621 0.15216 0.15854 0.15934 0.16000 Eigenvalues --- 0.16002 0.16003 0.16004 0.16005 0.16013 Eigenvalues --- 0.16017 0.16086 0.16217 0.16643 0.17083 Eigenvalues --- 0.17389 0.19533 0.20358 0.21847 0.22267 Eigenvalues --- 0.22695 0.22856 0.23401 0.23902 0.24085 Eigenvalues --- 0.24581 0.24729 0.24841 0.24997 0.25034 Eigenvalues --- 0.25190 0.25707 0.25871 0.26479 0.27392 Eigenvalues --- 0.28264 0.29080 0.29596 0.31728 0.31986 Eigenvalues --- 0.32871 0.33544 0.34234 0.34425 0.34453 Eigenvalues --- 0.34478 0.34643 0.34768 0.35076 0.35331 Eigenvalues --- 0.35353 0.35375 0.35443 0.35482 0.35545 Eigenvalues --- 0.35674 0.35901 0.35977 0.36083 0.36219 Eigenvalues --- 0.37209 0.41182 0.41825 0.42332 0.42825 Eigenvalues --- 0.42955 0.44765 0.45040 0.45392 0.45985 Eigenvalues --- 0.46496 0.46669 0.47046 0.47471 0.47747 Eigenvalues --- 0.48694 0.49146 0.49725 0.50201 0.52475 Eigenvalues --- 0.52841 0.53955 0.55273 0.56293 0.60672 Eigenvalues --- 0.64542 0.66223 1.26264 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-3.75843824D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.25565 0.74435 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001571 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 -0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 0.00000 -0.00000 0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 -0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 -0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 -0.00000 0.00000 -0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 0.00000 0.00000 -0.00000 0.00000 2.72854 R9 2.53587 0.00000 -0.00000 0.00000 0.00000 2.53587 R10 2.44935 -0.00000 -0.00000 0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 -0.00000 0.00000 2.50164 R13 2.49902 -0.00000 -0.00000 0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 -0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 -0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 -0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 -0.00000 0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 0.00000 0.00000 -0.00000 0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 0.00000 2.06981 R22 2.06479 0.00000 0.00000 -0.00000 0.00000 2.06479 R23 2.05781 -0.00000 -0.00000 0.00000 -0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 -0.00000 -0.00000 0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 -0.00000 0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 -0.00000 0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 -0.00000 0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 -0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 -0.00000 0.00000 0.00000 2.04929 R32 2.59495 0.00000 0.00000 -0.00000 0.00000 2.59495 R33 2.77375 0.00000 0.00000 -0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 -0.00000 0.00000 2.62466 R35 2.04808 0.00000 0.00000 -0.00000 0.00000 2.04808 R36 2.62288 -0.00000 -0.00000 -0.00000 -0.00000 2.62288 R37 2.04953 0.00000 0.00000 -0.00000 0.00000 2.04953 R38 2.04242 -0.00000 -0.00000 0.00000 -0.00000 2.04242 R39 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 0.00000 0.00000 -0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 -0.00000 0.00000 2.65148 R42 2.04292 -0.00000 -0.00000 0.00000 -0.00000 2.04292 R43 2.61881 0.00000 -0.00000 0.00000 -0.00000 2.61881 R44 2.05148 -0.00000 -0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 -0.00000 0.00000 2.61995 R46 2.05021 -0.00000 -0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 -0.00000 0.00000 0.00000 2.05093 R49 2.64942 0.00000 -0.00000 0.00000 -0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 -0.00000 0.00000 0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 -0.00000 -0.00000 0.00000 -0.00000 1.86151 A3 2.09059 0.00000 0.00000 0.00000 0.00000 2.09060 A4 1.91176 -0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 -0.00000 -0.00000 -0.00000 -0.00000 2.26832 A6 1.95702 -0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 -0.00000 -0.00000 0.00000 -0.00000 1.78985 A8 1.78952 0.00000 0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 0.00000 -0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 0.00000 -0.00000 0.00000 -0.00000 1.90030 A11 1.93689 -0.00000 0.00000 0.00000 0.00000 1.93689 A12 1.92264 -0.00000 -0.00000 0.00000 -0.00000 1.92264 A13 1.90726 0.00000 0.00000 -0.00000 0.00000 1.90726 A14 1.91757 0.00000 0.00000 -0.00000 0.00000 1.91757 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.94453 -0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 -0.00000 -0.00000 0.00000 0.00000 1.85756 A18 1.92505 0.00000 -0.00000 -0.00000 -0.00000 1.92505 A19 1.91038 -0.00000 -0.00000 -0.00000 -0.00000 1.91038 A20 1.88471 0.00000 -0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 0.00000 0.00000 -0.00000 0.00000 1.91835 A22 1.90272 -0.00000 0.00000 0.00000 0.00000 1.90272 A23 1.88349 -0.00000 -0.00000 0.00000 -0.00000 1.88349 A24 1.89623 -0.00000 -0.00000 0.00000 -0.00000 1.89623 A25 1.95500 -0.00000 -0.00000 -0.00000 -0.00000 1.95500 A26 1.90749 0.00000 0.00000 0.00000 0.00000 1.90749 A27 2.14424 -0.00000 -0.00000 -0.00000 -0.00000 2.14424 A28 2.10457 -0.00000 0.00000 0.00000 0.00000 2.10457 A29 2.03435 0.00000 0.00000 0.00000 0.00000 2.03435 A30 1.91942 -0.00000 0.00000 0.00000 0.00000 1.91942 A31 1.92874 0.00000 -0.00000 -0.00000 -0.00000 1.92874 A32 1.92369 -0.00000 -0.00000 -0.00000 -0.00000 1.92369 A33 1.89949 -0.00000 -0.00000 0.00000 -0.00000 1.89949 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A36 1.98367 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.605405D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664390 2.622770 2 9 0 -3.555854 -0.969132 1.768337 3 9 0 -6.961811 -0.892986 -1.449287 4 8 0 -0.770954 0.251593 -1.224663 5 7 0 -2.109162 1.983784 0.749142 6 7 0 1.548944 -1.080075 0.259550 7 7 0 -1.832917 2.689717 -0.368495 8 7 0 -3.694812 3.487536 0.625647 9 7 0 8.590531 0.979996 -1.725806 10 6 0 -1.492861 -0.226084 -0.115076 11 6 0 -0.877928 -1.596628 0.293744 12 6 0 -1.355130 0.789131 1.047528 13 6 0 -2.971501 -0.419450 -0.464913 14 6 0 -0.803467 -2.546282 -0.903094 15 6 0 0.481907 -1.425984 0.908980 16 6 0 -3.932428 -0.776908 0.480845 17 6 0 -3.422347 -0.231628 -1.772448 18 6 0 2.645810 -0.977207 1.082636 19 6 0 -5.275403 -0.941797 0.182407 20 6 0 -4.759811 -0.387372 -2.124195 21 6 0 -3.227284 2.461612 1.316808 22 6 0 2.399120 -1.256204 2.404362 23 6 0 -5.667103 -0.739846 -1.134731 24 6 0 3.931034 -0.573823 0.499593 25 6 0 -2.812043 3.580255 -0.395616 26 6 0 5.129830 -0.655475 1.223753 27 6 0 3.964125 -0.089726 -0.816940 28 6 0 6.329468 -0.255676 0.656728 29 6 0 5.158988 0.311294 -1.394560 30 6 0 6.349582 0.232046 -0.658456 31 6 0 7.584882 0.644221 -1.247512 32 1 0 -1.542632 -2.019849 1.054486 33 1 0 -0.300452 1.052195 1.158490 34 1 0 -1.726037 0.385128 1.988280 35 1 0 -0.126063 -2.143097 -1.657136 36 1 0 -1.792346 -2.676705 -1.350649 37 1 0 -0.432891 -3.524756 -0.586510 38 1 0 -0.969627 1.204762 -1.298564 39 1 0 -2.689632 0.037792 -2.525142 40 1 0 -5.988799 -1.215299 0.951091 41 1 0 -5.101276 -0.239684 -3.142957 42 1 0 -3.649760 2.040208 2.217959 43 1 0 3.081134 -1.233106 3.242842 44 1 0 -2.880756 4.322623 -1.178479 45 1 0 5.131366 -1.047030 2.236275 46 1 0 3.035144 -0.032097 -1.374373 47 1 0 7.254504 -0.322879 1.220360 48 1 0 5.179380 0.688102 -2.412233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443493 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558925 4.266601 6.299780 0.000000 5 N 4.998837 3.442584 6.054511 2.947405 0.000000 6 N 2.562469 5.324256 8.682631 3.059110 4.796736 7 N 5.879785 4.574029 6.348971 2.793786 1.350469 8 N 7.090678 4.602927 5.845307 4.737502 2.188791 9 N 9.348451 12.788385 15.667159 9.403144 11.027983 10 C 3.819708 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367645 2.394352 3.813486 12 C 3.595586 2.907618 6.363842 2.406878 1.443882 13 C 4.992524 2.372978 4.137125 2.422793 2.827205 14 C 3.952138 4.147237 6.399759 2.816481 4.995620 15 C 1.750776 4.153399 7.826523 2.989375 4.285523 16 C 5.224042 1.355136 3.593891 3.736507 3.319292 17 C 6.226583 3.619240 3.615195 2.750174 3.604292 18 C 2.538183 6.239462 9.936001 4.302076 5.611457 19 C 6.539888 2.339395 2.347080 4.867657 4.348021 20 C 7.383137 4.115795 2.357955 4.138648 4.572131 21 C 5.877052 3.475894 5.731605 4.168551 1.341924 22 C 1.713894 5.995719 10.129638 5.049024 5.793262 23 C 7.492605 3.596909 1.341143 4.996330 4.860667 24 C 3.977811 7.603912 11.070415 5.075733 6.564115 25 C 7.021219 5.092432 6.191985 3.991661 2.086440 26 C 4.708228 8.708390 12.385852 6.452656 7.719712 27 C 4.964739 8.000443 10.973658 4.764841 6.605821 28 C 6.082118 9.973178 13.472178 7.362944 8.731220 29 C 6.284174 9.359053 12.180601 5.932675 7.760070 30 C 6.762409 10.268876 13.382238 7.143039 8.752158 31 C 8.187732 11.653937 14.629080 8.365086 9.987770 32 H 2.799489 2.380473 6.075048 3.308997 4.055030 33 H 3.259626 3.880118 7.413362 2.557686 2.075297 34 H 3.275452 2.287056 6.392478 3.354552 2.058628 35 H 4.394585 4.987537 6.952225 2.517431 5.172427 36 H 4.823997 3.969111 5.469438 3.103875 5.121490 37 H 3.893219 4.672196 7.092065 3.844780 5.910826 38 H 5.153867 4.562923 6.350554 0.976455 2.469518 39 H 6.420449 4.494241 4.502813 2.327720 3.852891 40 H 6.956524 2.578315 2.610068 5.840512 5.032543 41 H 8.336567 5.200119 2.599406 4.761606 5.389340 42 H 5.765104 3.044192 5.746478 4.830974 2.129330 43 H 2.451460 6.803930 11.090199 6.082887 6.595915 44 H 7.966710 6.094436 6.628041 4.585486 3.127499 45 H 4.442547 8.700162 12.643260 6.964330 7.988908 46 H 4.885519 7.361788 10.034234 3.819591 5.919205 47 H 6.788877 10.843512 14.476037 8.409289 9.655102 48 H 7.107344 9.824862 12.281516 6.083366 8.049593 6 7 8 9 10 6 N 0.000000 7 N 5.103211 0.000000 8 N 6.963769 2.256432 0.000000 9 N 7.600624 10.649587 12.757223 0.000000 10 C 3.181544 2.946482 4.380437 10.282212 0.000000 11 C 2.481472 4.441095 5.821831 10.018448 1.556813 12 C 3.542384 2.417774 3.596316 10.326857 1.549607 13 C 4.625548 3.312490 4.120320 11.714473 1.531716 14 C 3.005884 5.362951 6.863227 10.067705 2.545497 15 C 1.296140 4.891764 6.455071 8.858929 2.527481 16 C 5.494208 4.140871 4.273513 12.836686 2.570995 17 C 5.437152 3.609934 4.433653 12.073916 2.543586 18 C 1.375197 5.967505 7.768286 6.859861 4.373477 19 C 6.826183 5.034093 4.723740 14.127940 3.861135 20 C 6.779562 4.595396 4.869371 13.426095 3.838689 21 C 6.039346 2.199213 1.322424 12.292821 3.504600 22 C 2.313879 6.416321 7.924828 7.771258 4.749340 23 C 7.357385 5.200962 4.985942 14.373147 4.327580 24 C 2.447093 6.680375 8.640837 5.392371 5.469678 25 C 6.416084 1.323813 1.353091 11.770703 4.038212 26 C 3.732655 7.887041 9.767117 4.832299 6.770293 27 C 2.823601 6.444541 8.575382 4.834664 5.503626 28 C 4.867319 8.737904 10.700411 3.509382 7.860368 29 C 4.207660 7.456302 9.620786 3.511749 6.795067 30 C 5.060684 8.548539 10.636587 2.592396 7.874583 31 C 6.455771 9.677379 11.782387 1.163117 9.189410 32 H 3.327603 4.928403 5.928497 10.927492 2.141950 33 H 2.962252 2.713229 4.211471 9.347404 2.162824 34 H 3.982566 3.298021 3.918900 10.980887 2.202739 35 H 2.758505 5.284888 7.046354 9.259452 2.814432 36 H 4.038092 5.455709 6.747073 11.014370 2.760775 37 H 3.258827 6.373953 7.828262 10.149529 3.496716 38 H 3.740508 1.953303 4.042311 9.572339 1.929180 39 H 5.193233 3.523889 4.778974 11.347633 2.703758 40 H 7.570606 5.853359 5.242609 14.984724 4.725327 41 H 7.517230 5.192417 5.483857 13.818883 4.710510 42 H 6.371660 3.226844 2.152265 12.903567 3.902735 43 H 3.357239 7.251083 8.663003 7.742011 5.762911 44 H 7.132974 2.102480 2.148238 11.960901 4.873173 45 H 4.091733 8.321620 10.052752 5.636731 7.076948 46 H 2.444740 5.667282 7.853675 5.657752 4.703859 47 H 5.835231 9.704711 11.608638 3.487455 8.849246 48 H 4.841998 7.573351 9.788607 3.491752 7.115579 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482293 17 C 3.550555 3.642472 1.395775 3.601657 4.884644 18 C 3.663710 4.373638 5.853221 4.278158 2.216762 19 C 4.447357 4.371851 2.449456 4.873489 5.823140 20 C 4.730511 4.799567 2.439733 4.669543 6.144467 21 C 4.799525 2.524810 3.397127 5.990146 5.388676 22 C 3.912754 4.485397 6.146256 4.781226 2.437355 23 C 5.070583 5.068840 2.795994 5.193441 6.515971 24 C 4.920836 5.486475 6.971305 5.317295 3.576347 25 C 5.569213 3.463472 4.003482 6.467330 6.133067 26 C 6.151735 6.646250 8.278820 6.580474 4.721859 27 C 5.191325 5.704656 6.952377 5.363955 4.109772 28 C 7.340059 7.765139 9.369788 7.652364 5.968854 29 C 6.552472 6.973224 8.216025 6.630093 5.495408 30 C 7.515826 7.910961 9.345827 7.677569 6.295675 31 C 8.889096 9.231035 10.638659 8.981221 7.706391 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741915 1.088946 2.866476 4.219519 3.052873 35 H 2.160986 4.174180 3.533960 1.090877 2.732916 36 H 2.169506 4.237268 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709342 3.775491 3.728408 39 H 3.728232 3.887079 2.129099 3.586934 4.898418 40 H 5.167060 5.049547 3.426738 5.665437 6.474272 41 H 5.611495 5.714214 3.426394 5.367359 6.999817 42 H 4.961071 2.863639 3.702398 6.235241 5.549647 43 H 4.950102 5.346895 7.144500 5.831238 3.498585 44 H 6.419992 4.446146 4.796318 7.181422 6.979361 45 H 6.339330 6.845380 8.564270 6.879363 4.850029 46 H 4.532384 5.080800 6.087442 4.612826 3.698059 47 H 8.283569 8.682870 10.364393 8.624585 6.868906 48 H 7.016644 7.394591 8.453141 6.966577 6.129117 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418197 4.103059 6.809813 4.130961 4.722907 22 C 6.634617 7.237747 1.373191 7.995889 8.515456 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866106 7.703992 1.467808 9.219246 9.080188 25 C 4.583483 4.098608 7.262497 5.181814 4.745930 26 C 9.093468 9.071747 2.508740 10.461130 10.444406 27 C 8.031937 7.449369 2.476685 9.332394 8.826356 28 C 10.276630 10.049844 3.777743 11.634808 11.433415 29 C 9.346398 8.606792 3.756700 10.627020 9.970108 30 C 10.394023 9.846145 4.267507 11.714317 11.222775 31 C 11.732657 11.054490 5.696758 13.036373 12.418703 32 H 2.754104 3.837007 4.316358 3.981996 4.808247 33 H 4.122629 4.470439 3.578364 5.447832 5.721386 34 H 2.913906 4.171442 4.667890 4.197607 5.168461 35 H 4.574478 3.812152 4.068038 5.598459 4.977181 36 H 3.397580 2.968707 5.339139 4.182326 3.826913 37 H 4.575661 4.603041 4.330642 5.541916 5.561464 38 H 3.983905 2.881600 4.847937 5.033954 4.193095 39 H 3.353242 1.084438 6.520218 3.869965 2.151084 40 H 2.154526 3.869361 8.638893 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321688 4.597423 7.073044 3.959613 5.097025 43 H 7.551609 8.273534 2.218441 8.904091 9.539432 44 H 5.464850 4.624643 7.983970 5.941419 5.158418 45 H 9.236171 9.481601 2.741121 10.608029 10.829784 46 H 7.248699 6.472826 2.661148 8.503899 7.838991 47 H 11.220538 11.088750 4.656949 12.588048 12.471326 48 H 9.671670 8.674384 4.626699 10.894550 10.001356 21 22 23 24 25 21 C 0.000000 22 C 6.830912 0.000000 23 C 4.712970 8.823592 0.000000 24 C 7.818135 2.537824 9.737701 0.000000 25 C 2.087147 7.641167 5.230767 7.970374 0.000000 26 C 8.919991 3.035043 11.051847 1.402920 9.145333 27 C 7.923293 3.766523 9.658375 1.403105 7.717689 28 C 9.957453 4.416211 12.139253 2.424540 9.969405 29 C 9.072207 4.950325 10.880104 2.424688 8.673023 30 C 10.029407 5.215543 12.065328 2.799977 9.757816 31 C 11.259733 6.621172 13.324544 4.229256 10.837069 32 H 4.794826 4.235886 4.841730 5.688578 5.922446 33 H 3.252363 3.764119 6.105016 4.580781 3.887727 34 H 2.648849 4.459150 5.152744 5.927751 4.131731 35 H 6.298036 4.864041 5.739787 4.855321 6.446913 36 H 5.964619 5.803992 4.337256 6.372016 6.411039 37 H 6.875162 4.702333 5.954263 5.378798 7.495197 38 H 3.676528 5.578214 5.086711 5.514818 3.138914 39 H 4.574336 7.202072 3.376877 7.304541 4.135083 40 H 4.612958 8.512981 2.163377 9.950800 5.907854 41 H 5.540609 9.384136 2.145529 9.744868 5.232629 42 H 1.080805 6.891301 4.799886 8.200876 3.147107 43 H 7.560205 1.081076 9.794801 2.946591 8.434238 44 H 3.132076 8.475680 5.778774 8.555209 1.081067 45 H 9.111697 2.745392 11.316580 2.163512 9.562237 46 H 7.258034 4.022661 8.734269 2.146587 6.942381 47 H 10.845763 5.084064 13.141090 3.409975 10.917015 48 H 9.366061 5.891499 11.014411 3.410213 8.734652 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812629 6.127967 8.077158 7.506248 8.384047 33 H 5.692834 4.836623 6.776292 6.072271 6.942398 34 H 6.976408 6.361815 8.189922 7.671546 8.499663 35 H 6.175512 4.653160 7.112679 5.833073 6.969408 36 H 7.656986 6.333582 8.709467 7.566446 8.673578 37 H 6.515650 5.584467 7.613279 6.829153 7.753752 38 H 6.857546 5.123433 7.696287 6.194144 7.411257 39 H 8.699358 6.870713 9.568416 7.934346 9.231990 40 H 11.136052 10.171211 12.359095 11.493724 12.526815 41 H 11.131782 9.360253 12.045737 10.422738 11.726782 42 H 9.237767 8.468675 10.358258 9.676438 10.560778 43 H 2.933859 4.309156 4.265563 5.311133 5.296182 44 H 9.732506 8.151805 10.447825 8.987488 10.109520 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254319 3.315311 0.000000 34 H 9.860562 2.586412 1.779276 0.000000 35 H 8.209483 3.061822 4.262400 4.716026 0.000000 36 H 9.948447 2.505693 4.735634 4.530747 1.776280 37 H 9.061014 2.487798 4.900107 4.856847 1.774644 38 H 8.573006 4.032778 2.551115 3.470922 3.471071 39 H 10.371390 4.285235 4.506256 4.628190 3.475859 40 H 13.875751 4.519556 6.127139 4.669932 6.483466 41 H 12.857395 5.783724 6.574139 6.173510 5.530225 42 H 11.839571 4.719928 3.649179 2.548087 6.703196 43 H 6.631092 5.175624 4.582821 5.225084 5.926549 44 H 11.093466 6.855922 4.776515 5.183204 7.044358 45 H 4.584413 6.847281 5.922248 7.009747 6.633293 46 H 4.601479 5.550365 4.326348 5.843831 3.811759 47 H 2.671109 8.960849 7.679324 9.041078 8.128096 48 H 2.673002 8.033467 6.550663 8.193967 6.060824 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812841 0.000000 39 H 3.090801 4.641435 2.413448 0.000000 40 H 5.004391 6.210146 6.009137 4.953679 0.000000 41 H 4.483353 6.254673 4.749603 2.504938 4.301250 42 H 6.199534 7.012996 4.499668 5.237225 4.204092 43 H 6.850909 5.680139 6.555626 8.257516 9.355005 44 H 7.085540 8.241591 3.658947 4.495532 6.698028 45 H 7.966157 6.713285 7.401876 9.220409 11.195449 46 H 5.504469 4.984642 4.192107 5.839711 9.393577 47 H 9.695158 8.521317 8.735845 10.632249 13.276068 48 H 7.813696 7.251139 6.270366 7.896645 11.817915 41 42 43 44 45 41 H 0.000000 42 H 6.003684 0.000000 43 H 10.426752 7.554463 0.000000 44 H 5.441004 4.163721 9.271372 0.000000 45 H 11.588568 9.308037 2.291561 10.231707 0.000000 46 H 8.329004 7.866844 4.771081 7.348459 4.296628 47 H 13.103845 11.201891 4.726094 11.404325 2.462558 48 H 10.348267 10.060844 6.330368 8.927357 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3648930919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3105491872 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 495. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3490 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 41. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 809 242. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000330 -0.000000816 -0.000000589 2 9 0.000000230 -0.000000269 0.000000312 3 9 -0.000000287 0.000000900 0.000000886 4 8 -0.000000179 0.000000408 0.000000224 5 7 0.000000265 -0.000000019 0.000000859 6 7 -0.000000014 -0.000000189 -0.000000563 7 7 0.000000113 0.000000206 0.000001144 8 7 0.000000305 0.000000096 0.000001655 9 7 -0.000000202 -0.000000127 -0.000001089 10 6 -0.000000020 0.000000127 0.000000183 11 6 -0.000000067 -0.000000021 -0.000000308 12 6 0.000000225 -0.000000196 0.000000477 13 6 -0.000000104 0.000000329 0.000000361 14 6 -0.000000313 0.000000299 -0.000000597 15 6 0.000000048 -0.000000322 -0.000000455 16 6 0.000000046 0.000000131 0.000000417 17 6 -0.000000283 0.000000740 0.000000522 18 6 0.000000118 -0.000000514 -0.000000675 19 6 -0.000000019 0.000000309 0.000000610 20 6 -0.000000347 0.000000939 0.000000675 21 6 0.000000438 -0.000000230 0.000001284 22 6 0.000000310 -0.000000878 -0.000000738 23 6 -0.000000240 0.000000718 0.000000705 24 6 0.000000062 -0.000000439 -0.000000781 25 6 0.000000284 0.000000266 0.000001451 26 6 0.000000141 -0.000000735 -0.000001010 27 6 -0.000000130 -0.000000062 -0.000000638 28 6 0.000000093 -0.000000667 -0.000001053 29 6 -0.000000217 0.000000027 -0.000000741 30 6 -0.000000087 -0.000000277 -0.000000941 31 6 -0.000000106 -0.000000181 -0.000001043 32 1 0.000000041 -0.000000208 -0.000000316 33 1 0.000000270 -0.000000333 0.000000370 34 1 0.000000364 -0.000000464 0.000000402 35 1 -0.000000411 0.000000473 -0.000000578 36 1 -0.000000396 0.000000504 -0.000000465 37 1 -0.000000334 0.000000185 -0.000000927 38 1 -0.000000108 0.000000418 0.000000517 39 1 -0.000000400 0.000000904 0.000000466 40 1 0.000000073 0.000000138 0.000000635 41 1 -0.000000516 0.000001255 0.000000772 42 1 0.000000511 -0.000000384 0.000001188 43 1 0.000000440 -0.000001170 -0.000000842 44 1 0.000000119 0.000000546 0.000001722 45 1 0.000000302 -0.000001023 -0.000001124 46 1 -0.000000214 0.000000172 -0.000000484 47 1 0.000000194 -0.000000884 -0.000001255 48 1 -0.000000325 0.000000321 -0.000000626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001722 RMS 0.000000588 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 0.000000010 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 71 DE= -8.19D-11 DEPred=-1.61D-11 R= 5.10D+00 Trust test= 5.10D+00 RLast= 5.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00139 0.00312 0.00369 0.00460 0.00546 Eigenvalues --- 0.00833 0.01008 0.01320 0.01405 0.01521 Eigenvalues --- 0.01813 0.01863 0.01908 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02163 0.02172 Eigenvalues --- 0.02177 0.02196 0.02200 0.02213 0.02223 Eigenvalues --- 0.02241 0.02244 0.02255 0.02264 0.02436 Eigenvalues --- 0.02476 0.02505 0.02550 0.02816 0.04002 Eigenvalues --- 0.04760 0.04980 0.05072 0.05496 0.05648 Eigenvalues --- 0.05687 0.05700 0.05924 0.06596 0.06747 Eigenvalues --- 0.07448 0.08003 0.08335 0.09212 0.12496 Eigenvalues --- 0.14616 0.15140 0.15840 0.15925 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16013 Eigenvalues --- 0.16021 0.16084 0.16215 0.16640 0.17081 Eigenvalues --- 0.17372 0.19536 0.20329 0.21839 0.22254 Eigenvalues --- 0.22677 0.22828 0.23394 0.23873 0.24058 Eigenvalues --- 0.24575 0.24687 0.24838 0.24996 0.25022 Eigenvalues --- 0.25180 0.25707 0.25869 0.26474 0.27397 Eigenvalues --- 0.28267 0.29061 0.29596 0.31693 0.31947 Eigenvalues --- 0.32865 0.33530 0.34245 0.34421 0.34453 Eigenvalues --- 0.34478 0.34646 0.34759 0.35073 0.35328 Eigenvalues --- 0.35350 0.35374 0.35442 0.35481 0.35544 Eigenvalues --- 0.35676 0.35900 0.35974 0.36077 0.36218 Eigenvalues --- 0.37219 0.41180 0.41837 0.42328 0.42773 Eigenvalues --- 0.42931 0.44761 0.45029 0.45359 0.46012 Eigenvalues --- 0.46488 0.46685 0.47029 0.47473 0.47752 Eigenvalues --- 0.48670 0.49164 0.49715 0.50196 0.52468 Eigenvalues --- 0.52840 0.53936 0.55195 0.56298 0.60689 Eigenvalues --- 0.64547 0.66100 1.26229 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.35346917D-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= 1.38597226D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 -0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 -0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 -0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 -0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59495 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 0.00000 0.00000 -0.00000 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0.00000 0.00000 1.86151 A3 2.09060 -0.00000 0.00000 -0.00000 -0.00000 2.09060 A4 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 -0.00000 0.00000 -0.00000 -0.00000 2.26832 A6 1.95702 -0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 -0.00000 0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 -0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 -0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 -0.00000 0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 -0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88471 A21 1.91835 -0.00000 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-0.00560 -0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-8.118533D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664389 2.622772 2 9 0 -3.555853 -0.969128 1.768339 3 9 0 -6.961812 -0.892988 -1.449285 4 8 0 -0.770954 0.251590 -1.224665 5 7 0 -2.109161 1.983785 0.749138 6 7 0 1.548944 -1.080076 0.259551 7 7 0 -1.832915 2.689716 -0.368501 8 7 0 -3.694810 3.487537 0.625639 9 7 0 8.590530 0.980002 -1.725803 10 6 0 -1.492861 -0.226085 -0.115076 11 6 0 -0.877929 -1.596629 0.293746 12 6 0 -1.355129 0.789132 1.047526 13 6 0 -2.971501 -0.419451 -0.464912 14 6 0 -0.803468 -2.546284 -0.903090 15 6 0 0.481907 -1.425984 0.908982 16 6 0 -3.932428 -0.776907 0.480847 17 6 0 -3.422347 -0.231631 -1.772448 18 6 0 2.645810 -0.977208 1.082637 19 6 0 -5.275403 -0.941796 0.182410 20 6 0 -4.759811 -0.387376 -2.124194 21 6 0 -3.227283 2.461614 1.316802 22 6 0 2.399121 -1.256203 2.404363 23 6 0 -5.667104 -0.739847 -1.134729 24 6 0 3.931034 -0.573823 0.499593 25 6 0 -2.812041 3.580254 -0.395623 26 6 0 5.129832 -0.655491 1.223748 27 6 0 3.964121 -0.089709 -0.816934 28 6 0 6.329470 -0.255691 0.656723 29 6 0 5.158984 0.311312 -1.394552 30 6 0 6.349581 0.232049 -0.658454 31 6 0 7.584880 0.644226 -1.247510 32 1 0 -1.542632 -2.019848 1.054489 33 1 0 -0.300451 1.052196 1.158487 34 1 0 -1.726036 0.385131 1.988279 35 1 0 -0.126064 -2.143101 -1.657133 36 1 0 -1.792347 -2.676708 -1.350645 37 1 0 -0.432892 -3.524758 -0.586505 38 1 0 -0.969626 1.204759 -1.298566 39 1 0 -2.689633 0.037786 -2.525142 40 1 0 -5.988799 -1.215297 0.951094 41 1 0 -5.101277 -0.239690 -3.142956 42 1 0 -3.649759 2.040212 2.217953 43 1 0 3.081135 -1.233103 3.242843 44 1 0 -2.880753 4.322621 -1.178487 45 1 0 5.131370 -1.047061 2.236263 46 1 0 3.035139 -0.032068 -1.374362 47 1 0 7.254508 -0.322907 1.220350 48 1 0 5.179375 0.688134 -2.412221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443494 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558926 4.266601 6.299780 0.000000 5 N 4.998838 3.442584 6.054511 2.947405 0.000000 6 N 2.562470 5.324256 8.682631 3.059110 4.796735 7 N 5.879786 4.574030 6.348972 2.793786 1.350469 8 N 7.090680 4.602928 5.845307 4.737501 2.188791 9 N 9.348451 12.788384 15.667159 9.403143 11.027978 10 C 3.819709 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367645 2.394353 3.813486 12 C 3.595587 2.907618 6.363842 2.406878 1.443882 13 C 4.992525 2.372978 4.137125 2.422793 2.827205 14 C 3.952138 4.147237 6.399759 2.816481 4.995620 15 C 1.750776 4.153399 7.826522 2.989375 4.285523 16 C 5.224042 1.355136 3.593891 3.736507 3.319292 17 C 6.226583 3.619240 3.615195 2.750173 3.604292 18 C 2.538183 6.239462 9.936001 4.302076 5.611457 19 C 6.539889 2.339395 2.347080 4.867657 4.348021 20 C 7.383138 4.115795 2.357955 4.138648 4.572132 21 C 5.877054 3.475894 5.731605 4.168550 1.341924 22 C 1.713894 5.995720 10.129638 5.049025 5.793263 23 C 7.492605 3.596909 1.341143 4.996330 4.860667 24 C 3.977811 7.603911 11.070414 5.075733 6.564113 25 C 7.021220 5.092433 6.191987 3.991660 2.086440 26 C 4.708228 8.708391 12.385853 6.452658 7.719718 27 C 4.964738 8.000440 10.973657 4.764837 6.605809 28 C 6.082118 9.973179 13.472178 7.362946 8.731225 29 C 6.284173 9.359049 12.180600 5.932672 7.760058 30 C 6.762408 10.268874 13.382238 7.143038 8.752155 31 C 8.187732 11.653935 14.629080 8.365086 9.987766 32 H 2.799489 2.380473 6.075048 3.308997 4.055030 33 H 3.259628 3.880118 7.413362 2.557686 2.075297 34 H 3.275453 2.287056 6.392478 3.354552 2.058628 35 H 4.394585 4.987537 6.952224 2.517430 5.172427 36 H 4.823997 3.969111 5.469438 3.103875 5.121490 37 H 3.893218 4.672196 7.092065 3.844780 5.910826 38 H 5.153868 4.562923 6.350555 0.976455 2.469517 39 H 6.420449 4.494241 4.502813 2.327720 3.852891 40 H 6.956524 2.578315 2.610068 5.840512 5.032544 41 H 8.336567 5.200119 2.599406 4.761606 5.389341 42 H 5.765106 3.044191 5.746476 4.830973 2.129330 43 H 2.451460 6.803930 11.090199 6.082888 6.595916 44 H 7.966712 6.094437 6.628043 4.585486 3.127499 45 H 4.442547 8.700165 12.643261 6.964334 7.988921 46 H 4.885518 7.361782 10.034232 3.819583 5.919184 47 H 6.788877 10.843515 14.476038 8.409292 9.655111 48 H 7.107343 9.824857 12.281514 6.083360 8.049575 6 7 8 9 10 6 N 0.000000 7 N 5.103210 0.000000 8 N 6.963768 2.256432 0.000000 9 N 7.600624 10.649582 12.757217 0.000000 10 C 3.181544 2.946482 4.380437 10.282210 0.000000 11 C 2.481472 4.441095 5.821831 10.018448 1.556813 12 C 3.542383 2.417774 3.596316 10.326854 1.549607 13 C 4.625548 3.312491 4.120320 11.714473 1.531715 14 C 3.005885 5.362952 6.863226 10.067708 2.545497 15 C 1.296140 4.891764 6.455071 8.858929 2.527481 16 C 5.494207 4.140872 4.273513 12.836685 2.570995 17 C 5.437151 3.609936 4.433652 12.073916 2.543586 18 C 1.375197 5.967505 7.768285 6.859861 4.373477 19 C 6.826183 5.034094 4.723740 14.127939 3.861135 20 C 6.779562 4.595398 4.869371 13.426095 3.838689 21 C 6.039345 2.199213 1.322424 12.292816 3.504600 22 C 2.313879 6.416321 7.924829 7.771257 4.749341 23 C 7.357385 5.200963 4.985943 14.373147 4.327580 24 C 2.447093 6.680373 8.640835 5.392371 5.469678 25 C 6.416082 1.323813 1.353091 11.770697 4.038212 26 C 3.732654 7.887047 9.767125 4.832300 6.770295 27 C 2.823602 6.444527 8.575368 4.834664 5.503622 28 C 4.867318 8.737908 10.700416 3.509382 7.860370 29 C 4.207661 7.456289 9.620772 3.511749 6.795064 30 C 5.060684 8.548534 10.636583 2.592396 7.874582 31 C 6.455771 9.677374 11.782382 1.163117 9.189409 32 H 3.327603 4.928404 5.928497 10.927493 2.141950 33 H 2.962251 2.713229 4.211471 9.347400 2.162824 34 H 3.982565 3.298021 3.918900 10.980884 2.202739 35 H 2.758506 5.284888 7.046353 9.259454 2.814431 36 H 4.038093 5.455710 6.747073 11.014373 2.760775 37 H 3.258827 6.373953 7.828262 10.149532 3.496716 38 H 3.740507 1.953302 4.042311 9.572336 1.929180 39 H 5.193233 3.523890 4.778974 11.347633 2.703758 40 H 7.570606 5.853360 5.242610 14.984723 4.725327 41 H 7.517229 5.192419 5.483857 13.818883 4.710510 42 H 6.371659 3.226844 2.152265 12.903563 3.902735 43 H 3.357239 7.251083 8.663004 7.742009 5.762911 44 H 7.132973 2.102480 2.148238 11.960894 4.873173 45 H 4.091731 8.321633 10.052768 5.636732 7.076951 46 H 2.444743 5.667258 7.853651 5.657752 4.703852 47 H 5.835229 9.704721 11.608649 3.487455 8.849249 48 H 4.842000 7.573330 9.788585 3.491752 7.115574 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529642 3.903106 3.068515 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482293 17 C 3.550555 3.642472 1.395775 3.601657 4.884644 18 C 3.663709 4.373637 5.853220 4.278158 2.216762 19 C 4.447357 4.371851 2.449456 4.873489 5.823140 20 C 4.730511 4.799567 2.439733 4.669543 6.144467 21 C 4.799525 2.524810 3.397126 5.990146 5.388676 22 C 3.912754 4.485398 6.146257 4.781226 2.437355 23 C 5.070583 5.068841 2.795994 5.193441 6.515971 24 C 4.920836 5.486474 6.971305 5.317295 3.576346 25 C 5.569213 3.463472 4.003482 6.467330 6.133067 26 C 6.151734 6.646255 8.278821 6.580470 4.721858 27 C 5.191326 5.704647 6.952374 5.363962 4.109773 28 C 7.340059 7.765143 9.369789 7.652361 5.968854 29 C 6.552473 6.973215 8.216023 6.630100 5.495409 30 C 7.515826 7.910959 9.345827 7.677570 6.295675 31 C 8.889096 9.231032 10.638659 8.981223 7.706391 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741916 1.088946 2.866476 4.219519 3.052873 35 H 2.160986 4.174180 3.533960 1.090877 2.732916 36 H 2.169506 4.237268 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709343 3.775491 3.728408 39 H 3.728232 3.887079 2.129099 3.586934 4.898418 40 H 5.167060 5.049547 3.426738 5.665437 6.474272 41 H 5.611495 5.714214 3.426394 5.367358 6.999817 42 H 4.961071 2.863639 3.702397 6.235241 5.549647 43 H 4.950102 5.346895 7.144500 5.831238 3.498585 44 H 6.419992 4.446146 4.796319 7.181422 6.979361 45 H 6.339327 6.845391 8.564273 6.879354 4.850027 46 H 4.532387 5.080784 6.087437 4.612839 3.698061 47 H 8.283567 8.682877 10.364395 8.624580 6.868905 48 H 7.016646 7.394578 8.453137 6.966588 6.129118 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418197 4.103058 6.809813 4.130961 4.722906 22 C 6.634617 7.237747 1.373191 7.995889 8.515456 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866106 7.703991 1.467808 9.219245 9.080188 25 C 4.583483 4.098609 7.262496 5.181815 4.745931 26 C 9.093470 9.071748 2.508740 10.461131 10.444407 27 C 8.031934 7.449367 2.476685 9.332392 8.826354 28 C 10.276631 10.049845 3.777742 11.634809 11.433416 29 C 9.346395 8.606790 3.756700 10.627018 9.970107 30 C 10.394022 9.846144 4.267507 11.714316 11.222774 31 C 11.732656 11.054490 5.696758 13.036373 12.418703 32 H 2.754104 3.837007 4.316358 3.981996 4.808246 33 H 4.122629 4.470439 3.578364 5.447832 5.721386 34 H 2.913906 4.171442 4.667890 4.197606 5.168461 35 H 4.574478 3.812151 4.068038 5.598458 4.977180 36 H 3.397580 2.968707 5.339139 4.182326 3.826913 37 H 4.575661 4.603041 4.330641 5.541916 5.561464 38 H 3.983905 2.881600 4.847936 5.033955 4.193096 39 H 3.353242 1.084438 6.520217 3.869965 2.151084 40 H 2.154526 3.869361 8.638892 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321686 4.597422 7.073044 3.959612 5.097023 43 H 7.551609 8.273534 2.218441 8.904091 9.539433 44 H 5.464851 4.624644 7.983970 5.941420 5.158420 45 H 9.236173 9.481602 2.741120 10.608031 10.829785 46 H 7.248694 6.472822 2.661148 8.503896 7.838988 47 H 11.220540 11.088751 4.656949 12.588050 12.471327 48 H 9.671666 8.674382 4.626699 10.894547 10.001354 21 22 23 24 25 21 C 0.000000 22 C 6.830913 0.000000 23 C 4.712970 8.823592 0.000000 24 C 7.818133 2.537824 9.737701 0.000000 25 C 2.087147 7.641168 5.230769 7.970372 0.000000 26 C 8.919999 3.035044 11.051848 1.402920 9.145340 27 C 7.923281 3.766522 9.658373 1.403105 7.717675 28 C 9.957459 4.416211 12.139254 2.424540 9.969410 29 C 9.072195 4.950324 10.880102 2.424688 8.673008 30 C 10.029403 5.215542 12.065328 2.799977 9.757811 31 C 11.259728 6.621172 13.324544 4.229256 10.837063 32 H 4.794826 4.235886 4.841730 5.688578 5.922446 33 H 3.252363 3.764120 6.105016 4.580780 3.887727 34 H 2.648849 4.459151 5.152744 5.927750 4.131731 35 H 6.298035 4.864041 5.739786 4.855322 6.446912 36 H 5.964618 5.803992 4.337256 6.372017 6.411039 37 H 6.875162 4.702332 5.954263 5.378799 7.495197 38 H 3.676528 5.578214 5.086711 5.514816 3.138913 39 H 4.574336 7.202072 3.376877 7.304541 4.135084 40 H 4.612958 8.512981 2.163377 9.950800 5.907855 41 H 5.540608 9.384136 2.145529 9.744868 5.232630 42 H 1.080805 6.891302 4.799884 8.200876 3.147107 43 H 7.560206 1.081076 9.794801 2.946591 8.434238 44 H 3.132076 8.475681 5.778776 8.555207 1.081067 45 H 9.111712 2.745393 11.316581 2.163512 9.562251 46 H 7.258013 4.022659 8.734266 2.146587 6.942357 47 H 10.845774 5.084065 13.141092 3.409975 10.917025 48 H 9.366042 5.891497 11.014409 3.410213 8.734629 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812628 6.127969 8.077157 7.506249 8.384047 33 H 5.692840 4.836612 6.776296 6.072261 6.942395 34 H 6.976413 6.361807 8.189925 7.671539 8.499660 35 H 6.175508 4.653168 7.112677 5.833081 6.969410 36 H 7.656982 6.333589 8.709464 7.566452 8.673580 37 H 6.515643 5.584477 7.613275 6.829162 7.753755 38 H 6.857549 5.123425 7.696290 6.194136 7.411255 39 H 8.699358 6.870711 9.568417 7.934345 9.231990 40 H 11.136052 10.171209 12.359095 11.493722 12.526814 41 H 11.131782 9.360252 12.045737 10.422738 11.726782 42 H 9.237774 8.468664 10.358264 9.676427 10.560775 43 H 2.933861 4.309153 4.265563 5.311131 5.296180 44 H 9.732513 8.151790 10.447830 8.987472 10.109514 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254315 3.315311 0.000000 34 H 9.860560 2.586412 1.779276 0.000000 35 H 8.209485 3.061822 4.262400 4.716026 0.000000 36 H 9.948449 2.505692 4.735634 4.530747 1.776280 37 H 9.061017 2.487798 4.900107 4.856847 1.774644 38 H 8.573003 4.032778 2.551114 3.470922 3.471071 39 H 10.371390 4.285234 4.506256 4.628190 3.475859 40 H 13.875750 4.519556 6.127139 4.669932 6.483465 41 H 12.857395 5.783724 6.574140 6.173510 5.530224 42 H 11.839567 4.719928 3.649179 2.548088 6.703195 43 H 6.631090 5.175624 4.582822 5.225085 5.926549 44 H 11.093459 6.855922 4.776514 5.183204 7.044358 45 H 4.584413 6.847278 5.922260 7.009757 6.633284 46 H 4.601479 5.550367 4.326328 5.843817 3.811775 47 H 2.671109 8.960848 7.679332 9.041085 8.128091 48 H 2.673002 8.033469 6.550648 8.193956 6.060836 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812841 0.000000 39 H 3.090800 4.641434 2.413449 0.000000 40 H 5.004391 6.210146 6.009138 4.953679 0.000000 41 H 4.483353 6.254672 4.749604 2.504938 4.301250 42 H 6.199533 7.012996 4.499667 5.237223 4.204090 43 H 6.850909 5.680138 6.555626 8.257516 9.355005 44 H 7.085540 8.241591 3.658947 4.495533 6.698030 45 H 7.966148 6.713271 7.401883 9.220410 11.195451 46 H 5.504481 4.984660 4.192091 5.839708 9.393574 47 H 9.695153 8.521308 8.735850 10.632250 13.276070 48 H 7.813707 7.251154 6.270354 7.896643 11.817912 41 42 43 44 45 41 H 0.000000 42 H 6.003683 0.000000 43 H 10.426752 7.554464 0.000000 44 H 5.441006 4.163721 9.271372 0.000000 45 H 11.588568 9.308051 2.291566 10.231722 0.000000 46 H 8.329003 7.866825 4.771077 7.348433 4.296628 47 H 13.103846 11.201901 4.726095 11.404335 2.462559 48 H 10.348266 10.060826 6.330364 8.927332 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3649486736 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3106047629 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3427 3133. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 809 242. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 2 cycles NFock= 2 Conv=0.99D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000362 -0.000000806 -0.000000629 2 9 0.000000232 -0.000000274 0.000000293 3 9 -0.000000286 0.000000899 0.000000890 4 8 -0.000000181 0.000000487 0.000000224 5 7 0.000000375 0.000000135 0.000000505 6 7 0.000000124 -0.000000130 -0.000000576 7 7 -0.000000084 0.000000135 0.000001457 8 7 0.000000040 0.000000375 0.000001654 9 7 -0.000000155 -0.000000111 -0.000001115 10 6 -0.000000019 0.000000149 0.000000222 11 6 -0.000000108 0.000000030 -0.000000337 12 6 0.000000180 -0.000000058 0.000000533 13 6 -0.000000113 0.000000307 0.000000321 14 6 -0.000000311 0.000000265 -0.000000610 15 6 -0.000000068 -0.000000389 -0.000000343 16 6 0.000000034 0.000000120 0.000000430 17 6 -0.000000259 0.000000741 0.000000551 18 6 0.000000199 -0.000000511 -0.000000574 19 6 0.000000002 0.000000306 0.000000622 20 6 -0.000000372 0.000000932 0.000000683 21 6 0.000000681 -0.000000556 0.000001393 22 6 0.000000328 -0.000000860 -0.000000857 23 6 -0.000000234 0.000000725 0.000000678 24 6 0.000000010 -0.000000445 -0.000000810 25 6 0.000000597 0.000000089 0.000001281 26 6 0.000000016 -0.000000725 -0.000001033 27 6 -0.000000133 -0.000000118 -0.000000550 28 6 0.000000087 -0.000000716 -0.000000877 29 6 -0.000000383 0.000000003 -0.000000804 30 6 -0.000000124 -0.000000277 -0.000000962 31 6 0.000000016 -0.000000144 -0.000001091 32 1 0.000000045 -0.000000212 -0.000000314 33 1 0.000000222 -0.000000374 0.000000369 34 1 0.000000375 -0.000000474 0.000000390 35 1 -0.000000403 0.000000480 -0.000000584 36 1 -0.000000396 0.000000506 -0.000000465 37 1 -0.000000334 0.000000182 -0.000000922 38 1 -0.000000099 0.000000360 0.000000502 39 1 -0.000000406 0.000000905 0.000000470 40 1 0.000000066 0.000000136 0.000000632 41 1 -0.000000516 0.000001258 0.000000771 42 1 0.000000438 -0.000000380 0.000001257 43 1 0.000000401 -0.000001179 -0.000000879 44 1 0.000000075 0.000000589 0.000001719 45 1 0.000000318 -0.000000983 -0.000001126 46 1 -0.000000174 0.000000155 -0.000000488 47 1 0.000000229 -0.000000852 -0.000001247 48 1 -0.000000296 0.000000307 -0.000000656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001719 RMS 0.000000596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000361 RMS 0.000000055 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 72 Trust test= 0.00D+00 RLast= 3.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00110 0.00331 0.00370 0.00483 0.00545 Eigenvalues --- 0.00828 0.01009 0.01339 0.01409 0.01521 Eigenvalues --- 0.01813 0.01863 0.01909 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02164 0.02172 Eigenvalues --- 0.02177 0.02196 0.02201 0.02213 0.02223 Eigenvalues --- 0.02241 0.02244 0.02255 0.02264 0.02438 Eigenvalues --- 0.02481 0.02503 0.02562 0.02815 0.04004 Eigenvalues --- 0.04773 0.04982 0.05088 0.05512 0.05650 Eigenvalues --- 0.05692 0.05701 0.05939 0.06605 0.06742 Eigenvalues --- 0.07447 0.07998 0.08344 0.09210 0.12511 Eigenvalues --- 0.14631 0.15181 0.15852 0.15932 0.15998 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16014 Eigenvalues --- 0.16048 0.16083 0.16238 0.16641 0.17083 Eigenvalues --- 0.17356 0.19527 0.20356 0.21853 0.22261 Eigenvalues --- 0.22700 0.22836 0.23399 0.23879 0.24083 Eigenvalues --- 0.24570 0.24724 0.24842 0.24995 0.25022 Eigenvalues --- 0.25187 0.25711 0.25870 0.26475 0.27401 Eigenvalues --- 0.28273 0.29072 0.29595 0.31716 0.31987 Eigenvalues --- 0.32871 0.33536 0.34232 0.34425 0.34455 Eigenvalues --- 0.34479 0.34647 0.34769 0.35081 0.35326 Eigenvalues --- 0.35350 0.35373 0.35445 0.35485 0.35544 Eigenvalues --- 0.35680 0.35898 0.35977 0.36115 0.36258 Eigenvalues --- 0.37229 0.41206 0.41922 0.42321 0.42807 Eigenvalues --- 0.42947 0.44764 0.45152 0.45384 0.46020 Eigenvalues --- 0.46494 0.46730 0.47041 0.47480 0.47786 Eigenvalues --- 0.48681 0.49163 0.49741 0.50221 0.52487 Eigenvalues --- 0.52862 0.53987 0.55264 0.56294 0.60715 Eigenvalues --- 0.64519 0.66228 1.26241 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-3.35281288D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.09503020D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 -0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59495 -0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 -0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 -0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 0.00000 0.00000 -0.00000 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2.04553 0.00000 0.00000 0.00000 0.00000 2.04553 A41 2.15577 0.00000 0.00000 -0.00000 -0.00000 2.15577 A42 2.13192 0.00000 0.00000 0.00000 0.00000 2.13192 A43 2.05488 -0.00000 0.00000 0.00000 0.00000 2.05488 A44 2.09637 -0.00000 0.00000 -0.00000 -0.00000 2.09637 A45 2.00160 -0.00000 0.00000 -0.00000 -0.00000 2.00160 A46 2.07282 -0.00000 0.00000 -0.00000 -0.00000 2.07282 A47 2.20865 0.00000 0.00000 0.00000 0.00000 2.20865 A48 2.04913 -0.00000 0.00000 0.00000 0.00000 2.04913 A49 2.11211 0.00000 0.00000 0.00000 0.00000 2.11211 A50 2.12194 -0.00000 0.00000 -0.00000 -0.00000 2.12193 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12322 0.00000 0.00000 -0.00000 -0.00000 2.12321 A53 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A54 1.92807 -0.00000 0.00000 -0.00000 -0.00000 1.92807 A55 2.14073 0.00000 0.00000 0.00000 0.00000 2.14073 A56 2.21437 -0.00000 0.00000 -0.00000 -0.00000 2.21437 A57 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A58 2.11025 -0.00000 0.00000 -0.00000 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3.13961 0.00000 0.00000 0.00000 0.00000 3.13961 D30 -0.91732 -0.00000 0.00000 -0.00000 -0.00000 -0.91732 D31 1.23694 0.00000 0.00000 -0.00000 -0.00000 1.23694 D32 -2.99583 -0.00000 0.00000 -0.00000 -0.00000 -2.99583 D33 -2.98712 0.00000 0.00000 -0.00000 -0.00000 -2.98712 D34 -0.83286 0.00000 0.00000 -0.00000 -0.00000 -0.83286 D35 1.21756 -0.00000 0.00000 -0.00000 -0.00000 1.21756 D36 1.18781 -0.00000 0.00000 -0.00000 -0.00000 1.18781 D37 -2.94111 0.00000 0.00000 -0.00000 -0.00000 -2.94111 D38 -0.89070 -0.00000 0.00000 -0.00000 -0.00000 -0.89070 D39 1.24339 -0.00000 0.00000 0.00000 0.00000 1.24339 D40 -0.83723 -0.00000 0.00000 0.00000 0.00000 -0.83723 D41 -2.94613 0.00000 0.00000 0.00000 0.00000 -2.94613 D42 -2.98317 -0.00000 0.00000 0.00000 0.00000 -2.98317 D43 1.21939 -0.00000 0.00000 0.00000 0.00000 1.21939 D44 -0.88951 0.00000 0.00000 0.00000 0.00000 -0.88950 D45 -0.88112 -0.00000 0.00000 0.00000 0.00000 -0.88111 D46 -2.96174 -0.00000 0.00000 0.00000 0.00000 -2.96173 D47 1.21255 0.00000 0.00000 0.00000 0.00000 1.21255 D48 -3.04563 -0.00000 0.00000 0.00000 0.00000 -3.04563 D49 0.08833 -0.00000 0.00000 0.00000 0.00000 0.08833 D50 1.16823 -0.00000 0.00000 -0.00000 -0.00000 1.16823 D51 -1.98101 -0.00000 0.00000 0.00000 0.00000 -1.98101 D52 -0.94312 0.00000 0.00000 -0.00000 -0.00000 -0.94312 D53 2.19084 0.00000 0.00000 0.00000 0.00000 2.19084 D54 1.11654 -0.00000 0.00000 0.00000 0.00000 1.11655 D55 -0.98093 -0.00000 0.00000 0.00000 0.00000 -0.98093 D56 -3.07539 -0.00000 0.00000 0.00000 0.00000 -3.07538 D57 -1.04883 0.00000 0.00000 0.00000 0.00000 -1.04882 D58 3.13688 0.00000 0.00000 0.00000 0.00000 3.13689 D59 1.04243 0.00000 0.00000 0.00000 0.00000 1.04243 D60 -3.12007 -0.00000 0.00000 0.00000 0.00000 -3.12007 D61 1.06564 -0.00000 0.00000 0.00000 0.00000 1.06564 D62 -1.02881 -0.00000 0.00000 0.00000 0.00000 -1.02881 D63 1.88620 -0.00000 0.00000 -0.00001 -0.00001 1.88619 D64 -1.23837 -0.00000 0.00000 -0.00001 -0.00001 -1.23838 D65 -2.23458 -0.00000 0.00000 -0.00001 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3.13550 D84 -0.00688 0.00000 0.00000 -0.00000 -0.00000 -0.00688 D85 0.00364 0.00000 0.00000 -0.00000 -0.00000 0.00364 D86 -3.12485 -0.00000 0.00000 -0.00001 -0.00001 -3.12486 D87 3.12882 0.00000 0.00000 0.00001 0.00001 3.12882 D88 0.00033 -0.00000 0.00000 -0.00001 -0.00001 0.00033 D89 -2.95859 -0.00000 0.00000 -0.00010 -0.00010 -2.95870 D90 0.18581 -0.00000 0.00000 -0.00011 -0.00011 0.18570 D91 0.20001 -0.00000 0.00000 -0.00011 -0.00011 0.19990 D92 -2.93877 -0.00000 0.00000 -0.00011 -0.00011 -2.93888 D93 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D94 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D95 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D98 -0.00291 -0.00000 0.00000 -0.00000 -0.00000 -0.00291 D99 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D100 3.13945 0.00000 0.00000 -0.00000 -0.00000 3.13945 D101 -3.12983 0.00000 0.00000 -0.00001 -0.00001 -3.12983 D102 0.02596 -0.00000 0.00000 -0.00001 -0.00001 0.02594 D103 0.00896 0.00000 0.00000 -0.00001 -0.00001 0.00896 D104 -3.11844 -0.00000 0.00000 -0.00001 -0.00001 -3.11845 D105 3.13140 0.00000 0.00000 0.00001 0.00001 3.13141 D106 -0.00692 -0.00000 0.00000 0.00001 0.00001 -0.00691 D107 -0.00746 0.00000 0.00000 0.00001 0.00001 -0.00746 D108 3.13740 -0.00000 0.00000 0.00001 0.00001 3.13741 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13922 -0.00000 0.00000 -0.00000 -0.00000 -3.13922 D111 3.12324 0.00000 0.00000 0.00001 0.00001 3.12325 D112 -0.01164 0.00000 0.00000 0.00001 0.00001 -0.01164 D113 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13818 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D116 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00007 D117 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D119 3.13304 0.00000 0.00000 0.00001 0.00001 3.13305 D120 -0.00560 0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000446 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-3.044700D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748932 -1.664391 2.622759 2 9 0 -3.555854 -0.969151 1.768326 3 9 0 -6.961806 -0.892979 -1.449303 4 8 0 -0.770953 0.251620 -1.224653 5 7 0 -2.109174 1.983781 0.749172 6 7 0 1.548948 -1.080069 0.259544 7 7 0 -1.832938 2.689726 -0.368459 8 7 0 -3.694839 3.487519 0.625694 9 7 0 8.590546 0.979948 -1.725823 10 6 0 -1.492861 -0.226073 -0.115074 11 6 0 -0.877925 -1.596619 0.293730 12 6 0 -1.355135 0.789128 1.047544 13 6 0 -2.971500 -0.419439 -0.464917 14 6 0 -0.803459 -2.546260 -0.903118 15 6 0 0.481909 -1.425980 0.908970 16 6 0 -3.932427 -0.776913 0.480836 17 6 0 -3.422344 -0.231604 -1.772450 18 6 0 2.645813 -0.977203 1.082633 19 6 0 -5.275400 -0.941803 0.182394 20 6 0 -4.759806 -0.387350 -2.124202 21 6 0 -3.227300 2.461592 1.316845 22 6 0 2.399119 -1.256205 2.404357 23 6 0 -5.667100 -0.739838 -1.134743 24 6 0 3.931039 -0.573824 0.499590 25 6 0 -2.812073 3.580253 -0.395571 26 6 0 5.129819 -0.655377 1.223787 27 6 0 3.964148 -0.089832 -0.816981 28 6 0 6.329460 -0.255591 0.656759 29 6 0 5.159013 0.311174 -1.394605 30 6 0 6.349592 0.232022 -0.658466 31 6 0 7.584895 0.644184 -1.247526 32 1 0 -1.542629 -2.019851 1.054466 33 1 0 -0.300458 1.052195 1.158507 34 1 0 -1.726039 0.385112 1.988291 35 1 0 -0.126052 -2.143068 -1.657153 36 1 0 -1.792336 -2.676679 -1.350679 37 1 0 -0.432885 -3.524737 -0.586543 38 1 0 -0.969636 1.204788 -1.298548 39 1 0 -2.689629 0.037826 -2.525140 40 1 0 -5.988798 -1.215317 0.951072 41 1 0 -5.101270 -0.239651 -3.142962 42 1 0 -3.649768 2.040177 2.217993 43 1 0 3.081130 -1.233120 3.242839 44 1 0 -2.880794 4.322628 -1.178427 45 1 0 5.131343 -1.046840 2.236344 46 1 0 3.035179 -0.032276 -1.374441 47 1 0 7.254483 -0.322716 1.220420 48 1 0 5.179420 0.687898 -2.412310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443489 0.000000 3 F 8.753985 4.686091 0.000000 4 O 4.558918 4.266600 6.299781 0.000000 5 N 4.998825 3.442580 6.054509 2.947406 0.000000 6 N 2.562469 5.324258 8.682632 3.059114 4.796745 7 N 5.879777 4.574021 6.348960 2.793786 1.350469 8 N 7.090665 4.602915 5.845293 4.737502 2.188791 9 N 9.348456 12.788397 15.667163 9.403154 11.028023 10 C 3.819703 2.890553 5.668712 1.407305 2.451574 11 C 2.841766 3.120809 6.367643 2.394352 3.813484 12 C 3.595575 2.907617 6.363843 2.406878 1.443882 13 C 4.992520 2.372978 4.137125 2.422793 2.827204 14 C 3.952141 4.147235 6.399758 2.816483 4.995620 15 C 1.750775 4.153398 7.826522 2.989374 4.285524 16 C 5.224038 1.355136 3.593890 3.736508 3.319290 17 C 6.226579 3.619239 3.615195 2.750175 3.604292 18 C 2.538183 6.239463 9.936002 4.302076 5.611463 19 C 6.539885 2.339395 2.347080 4.867657 4.348018 20 C 7.383134 4.115794 2.357955 4.138650 4.572132 21 C 5.877037 3.475885 5.731602 4.168552 1.341924 22 C 1.713894 5.995718 10.129637 5.049020 5.793258 23 C 7.492602 3.596909 1.341143 4.996331 4.860666 24 C 3.977812 7.603916 11.070417 5.075736 6.564130 25 C 7.021208 5.092419 6.191967 3.991660 2.086439 26 C 4.708227 8.708380 12.385850 6.452644 7.719678 27 C 4.964742 8.000465 10.973666 4.764868 6.605902 28 C 6.082119 9.973172 13.472176 7.362936 8.731200 29 C 6.284178 9.359074 12.180609 5.932700 7.760151 30 C 6.762412 10.268885 13.382241 7.143047 8.752190 31 C 8.187736 11.653947 14.629084 8.365095 9.987807 32 H 2.799490 2.380471 6.075046 3.308996 4.055027 33 H 3.259616 3.880118 7.413362 2.557682 2.075297 34 H 3.275438 2.287058 6.392482 3.354552 2.058627 35 H 4.394585 4.987537 6.952227 2.517436 5.172432 36 H 4.824001 3.969110 5.469436 3.103875 5.121488 37 H 3.893225 4.672190 7.092061 3.844783 5.910825 38 H 5.153864 4.562920 6.350548 0.976454 2.469521 39 H 6.420445 4.494240 4.502813 2.327723 3.852893 40 H 6.956522 2.578317 2.610067 5.840513 5.032541 41 H 8.336564 5.200119 2.599407 4.761607 5.389341 42 H 5.765087 3.044187 5.746483 4.830976 2.129330 43 H 2.451457 6.803927 11.090197 6.082885 6.595914 44 H 7.966701 6.094422 6.628016 4.585485 3.127498 45 H 4.442546 8.700142 12.643257 6.964309 7.988831 46 H 4.885523 7.361822 10.034248 3.819643 5.919340 47 H 6.788877 10.843499 14.476032 8.409273 9.655054 48 H 7.107349 9.824893 12.281528 6.083404 8.049713 6 7 8 9 10 6 N 0.000000 7 N 5.103224 0.000000 8 N 6.963779 2.256433 0.000000 9 N 7.600622 10.649638 12.757281 0.000000 10 C 3.181549 2.946479 4.380434 10.282223 0.000000 11 C 2.481473 4.441092 5.821826 10.018445 1.556812 12 C 3.542392 2.417774 3.596315 10.326885 1.549607 13 C 4.625551 3.312482 4.120312 11.714482 1.531716 14 C 3.005881 5.362950 6.863223 10.067687 2.545498 15 C 1.296141 4.891767 6.455071 8.858929 2.527482 16 C 5.494210 4.140862 4.273501 12.836696 2.570995 17 C 5.437153 3.609927 4.433647 12.073921 2.543586 18 C 1.375197 5.967516 7.768294 6.859863 4.373479 19 C 6.826185 5.034083 4.723725 14.127947 3.861134 20 C 6.779564 4.595387 4.869362 13.426099 3.838689 21 C 6.039353 2.199213 1.322425 12.292867 3.504598 22 C 2.313879 6.416321 7.924826 7.771264 4.749338 23 C 7.357387 5.200952 4.985930 14.373152 4.327580 24 C 2.447093 6.680396 8.640857 5.392373 5.469683 25 C 6.416096 1.323813 1.353091 11.770764 4.038207 26 C 3.732662 7.887011 9.767081 4.832300 6.770284 27 C 2.823591 6.444635 8.575478 4.834665 5.503652 28 C 4.867323 8.737888 10.700392 3.509383 7.860363 29 C 4.207652 7.456397 9.620887 3.511749 6.795091 30 C 5.060683 8.548579 10.636631 2.592397 7.874592 31 C 6.455770 9.677426 11.782440 1.163117 9.189420 32 H 3.327603 4.928399 5.928488 10.927490 2.141949 33 H 2.962260 2.713232 4.211473 9.347435 2.162823 34 H 3.982570 3.298021 3.918898 10.980911 2.202740 35 H 2.758500 5.284893 7.046356 9.259429 2.814435 36 H 4.038089 5.455704 6.747066 11.014350 2.760774 37 H 3.258823 6.373952 7.828256 10.149505 3.496716 38 H 3.740519 1.953304 4.042313 9.572367 1.929180 39 H 5.193235 3.523885 4.778972 11.347637 2.703759 40 H 7.570609 5.853349 5.242593 14.984733 4.725327 41 H 7.517231 5.192409 5.483850 13.818883 4.710510 42 H 6.371665 3.226844 2.152265 12.903607 3.902735 43 H 3.357239 7.251087 8.663003 7.742025 5.762909 44 H 7.132987 2.102479 2.148239 11.960970 4.873167 45 H 4.091748 8.321546 10.052665 5.636730 7.076928 46 H 2.444721 5.667438 7.853829 5.657753 4.703904 47 H 5.835238 9.704667 11.608584 3.487456 8.849233 48 H 4.841987 7.573493 9.788759 3.491753 7.115614 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518799 2.522064 0.000000 14 C 1.529643 3.903107 3.068515 0.000000 15 C 1.502261 2.881083 3.850548 2.488144 0.000000 16 C 3.168108 3.068563 1.394853 3.851799 4.482293 17 C 3.550554 3.642473 1.395774 3.601657 4.884644 18 C 3.663710 4.373641 5.853222 4.278156 2.216763 19 C 4.447355 4.371852 2.449455 4.873487 5.823140 20 C 4.730510 4.799568 2.439733 4.669542 6.144466 21 C 4.799521 2.524809 3.397124 5.990144 5.388674 22 C 3.912754 4.485393 6.146255 4.781227 2.437354 23 C 5.070582 5.068842 2.795994 5.193440 6.515970 24 C 4.920836 5.486485 6.971309 5.317289 3.576347 25 C 5.569208 3.463470 4.003470 6.467326 6.133068 26 C 6.151742 6.646223 8.278814 6.580498 4.721864 27 C 5.191316 5.704717 6.952395 5.363910 4.109767 28 C 7.340064 7.765123 9.369784 7.652379 5.968858 29 C 6.552463 6.973281 8.216043 6.630050 5.495404 30 C 7.515824 7.910983 9.345834 7.677555 6.295676 31 C 8.889094 9.231061 10.638667 8.981204 7.706391 32 H 1.095297 2.815239 2.628976 2.157687 2.114854 33 H 2.845615 1.092639 3.454805 4.177581 2.610693 34 H 2.741914 1.088946 2.866479 4.219519 3.052871 35 H 2.160987 4.174183 3.533963 1.090877 2.732914 36 H 2.169506 4.237267 2.696318 1.093251 3.441287 37 H 2.165775 4.704277 4.012759 1.093144 2.734628 38 H 3.223606 2.413613 2.709338 3.775492 3.728412 39 H 3.728232 3.887081 2.129099 3.586934 4.898418 40 H 5.167060 5.049549 3.426738 5.665436 6.474272 41 H 5.611493 5.714215 3.426394 5.367358 6.999816 42 H 4.961068 2.863637 3.702400 6.235240 5.549644 43 H 4.950101 5.346892 7.144498 5.831237 3.498584 44 H 6.419986 4.446145 4.796303 7.181416 6.979362 45 H 6.339347 6.845321 8.564258 6.879416 4.850042 46 H 4.532367 5.080902 6.087473 4.612744 3.698049 47 H 8.283577 8.682834 10.364383 8.624616 6.868912 48 H 7.016630 7.394676 8.453166 6.966511 6.129110 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608745 6.747588 0.000000 19 C 1.385581 2.785608 7.972283 0.000000 20 C 2.760894 1.391687 8.091657 2.427681 0.000000 21 C 3.418191 4.103058 6.809818 4.130955 4.722906 22 C 6.634615 7.237745 1.373191 7.995887 8.515454 23 C 2.370772 2.388284 8.606835 1.388909 1.387969 24 C 7.866110 7.703994 1.467808 9.219249 9.080190 25 C 4.583468 4.098595 7.262507 5.181796 4.745914 26 C 9.093462 9.071743 2.508741 10.461125 10.444403 27 C 8.031955 7.449381 2.476685 9.332409 8.826365 28 C 10.276626 10.049841 3.777744 11.634805 11.433413 29 C 9.346416 8.606803 3.756701 10.627034 9.970117 30 C 10.394031 9.846149 4.267509 11.714323 11.222778 31 C 11.732666 11.054495 5.696760 13.036380 12.418706 32 H 2.754103 3.837006 4.316358 3.981995 4.808245 33 H 4.122629 4.470438 3.578369 5.447832 5.721385 34 H 2.913910 4.171446 4.667891 4.197610 5.168465 35 H 4.574480 3.812155 4.068034 5.598460 4.977184 36 H 3.397579 2.968705 5.339138 4.182325 3.826911 37 H 4.575656 4.603039 4.330641 5.541910 5.561461 38 H 3.983901 2.881593 4.847945 5.033949 4.193089 39 H 3.353242 1.084438 6.520218 3.869964 2.151083 40 H 2.154526 3.869360 8.638895 1.083796 3.413687 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321688 4.597429 7.073045 3.959615 5.097031 43 H 7.551607 8.273532 2.218442 8.904088 9.539431 44 H 5.464833 4.624626 7.983983 5.941397 5.158397 45 H 9.236157 9.481593 2.741124 10.608019 10.829780 46 H 7.248729 6.472847 2.661147 8.503923 7.839006 47 H 11.220527 11.088743 4.656950 12.588040 12.471320 48 H 9.671696 8.674402 4.626700 10.894571 10.001369 21 22 23 24 25 21 C 0.000000 22 C 6.830906 0.000000 23 C 4.712967 8.823590 0.000000 24 C 7.818150 2.537826 9.737704 0.000000 25 C 2.087147 7.641167 5.230750 7.970397 0.000000 26 C 8.919955 3.035039 11.051844 1.402921 9.145301 27 C 7.923377 3.766532 9.658386 1.403105 7.717790 28 C 9.957432 4.416210 12.139251 2.424540 9.969389 29 C 9.072293 4.950334 10.880114 2.424689 8.673129 30 C 10.029441 5.215548 12.065332 2.799979 9.757862 31 C 11.259774 6.621178 13.324549 4.229258 10.837125 32 H 4.794819 4.235886 4.841729 5.688578 5.922438 33 H 3.252364 3.764116 6.105016 4.580794 3.887730 34 H 2.648847 4.459143 5.152748 5.927758 4.131730 35 H 6.298039 4.864039 5.739789 4.855312 6.446914 36 H 5.964615 5.803993 4.337254 6.372011 6.411029 37 H 6.875157 4.702336 5.954259 5.378792 7.495192 38 H 3.676531 5.578216 5.086705 5.514832 3.138914 39 H 4.574339 7.202070 3.376877 7.304543 4.135075 40 H 4.612952 8.512981 2.163376 9.950804 5.907836 41 H 5.540610 9.384134 2.145529 9.744869 5.232614 42 H 1.080805 6.891292 4.799891 8.200887 3.147107 43 H 7.560201 1.081076 9.794799 2.946597 8.434242 44 H 3.132076 8.475683 5.778751 8.555235 1.081067 45 H 9.111613 2.745380 11.316574 2.163513 9.562156 46 H 7.258170 4.022671 8.734287 2.146586 6.942544 47 H 10.845711 5.084061 13.141084 3.409976 10.916966 48 H 9.366190 5.891509 11.014426 3.410214 8.734810 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791245 1.386419 2.428839 0.000000 30 C 2.412095 2.412273 1.402850 1.402014 0.000000 31 C 3.718017 3.719403 2.451941 2.453045 1.429280 32 H 6.812637 6.127959 8.077163 7.506240 8.384046 33 H 5.692800 4.836698 6.776272 6.072340 6.942423 34 H 6.976380 6.361867 8.189905 7.671596 8.499681 35 H 6.175534 4.653107 7.112692 5.833022 6.969390 36 H 7.657008 6.333539 8.709480 7.566403 8.673563 37 H 6.515688 5.584404 7.613305 6.829092 7.753735 38 H 6.857532 5.123492 7.696280 6.194200 7.411281 39 H 8.699354 6.870724 9.568413 7.934357 9.231994 40 H 11.136047 10.171227 12.359092 11.493740 12.526822 41 H 11.131780 9.360259 12.045735 10.422743 11.726783 42 H 9.237728 8.468750 10.358233 9.676515 10.560807 43 H 2.933851 4.309173 4.265562 5.311152 5.296194 44 H 9.732476 8.151913 10.447812 8.987602 10.109572 45 H 1.085595 3.406025 2.134631 3.876694 3.391098 46 H 3.395079 1.084922 3.876586 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783044 0.000000 33 H 8.254348 3.315310 0.000000 34 H 9.860584 2.586410 1.779276 0.000000 35 H 8.209462 3.061822 4.262401 4.716027 0.000000 36 H 9.948429 2.505694 4.735632 4.530748 1.776280 37 H 9.060993 2.487795 4.900107 4.856845 1.774644 38 H 8.573032 4.032777 2.551118 3.470925 3.471076 39 H 10.371394 4.285234 4.506255 4.628193 3.475864 40 H 13.875760 4.519556 6.127140 4.669937 6.483467 41 H 12.857396 5.783723 6.574139 6.173514 5.530228 42 H 11.839606 4.719922 3.649178 2.548085 6.703199 43 H 6.631105 5.175622 4.582821 5.225078 5.926546 44 H 11.093528 6.855913 4.776518 5.183203 7.044360 45 H 4.584412 6.847298 5.922174 7.009687 6.633343 46 H 4.601480 5.550349 4.326474 5.843918 3.811660 47 H 2.671109 8.960859 7.679281 9.041041 8.128125 48 H 2.673002 8.033454 6.550764 8.194042 6.060748 36 37 38 39 40 36 H 0.000000 37 H 1.775167 0.000000 38 H 3.968039 4.812843 0.000000 39 H 3.090798 4.641435 2.413442 0.000000 40 H 5.004391 6.210141 6.009133 4.953679 0.000000 41 H 4.483350 6.254670 4.749596 2.504937 4.301250 42 H 6.199533 7.012991 4.499672 5.237231 4.204092 43 H 6.850908 5.680139 6.555631 8.257515 9.355004 44 H 7.085528 8.241585 3.658945 4.495520 6.698006 45 H 7.966207 6.713367 7.401840 9.220404 11.195439 46 H 5.504393 4.984530 4.192211 5.839731 9.393602 47 H 9.695186 8.521366 8.735823 10.632243 13.276060 48 H 7.813630 7.251047 6.270449 7.896661 11.817938 41 42 43 44 45 41 H 0.000000 42 H 6.003692 0.000000 43 H 10.426750 7.554454 0.000000 44 H 5.440983 4.163721 9.271379 0.000000 45 H 11.588566 9.307950 2.291529 10.231627 0.000000 46 H 8.329015 7.866967 4.771102 7.348629 4.296628 47 H 13.103841 11.201836 4.726087 11.404277 2.462556 48 H 10.348274 10.060960 6.330390 8.927529 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864665 0.0631278 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3647648493 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3104209356 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= -0.000000 -0.000003 -0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.66D-15 for 1475. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3448 3293. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1475. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 263 162. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000226 -0.000000939 -0.000000270 2 9 0.000000167 -0.000000276 0.000000474 3 9 -0.000000422 0.000000891 0.000000800 4 8 -0.000000298 0.000000111 0.000000143 5 7 -0.000000041 -0.000000566 0.000001657 6 7 -0.000000562 -0.000000510 -0.000000265 7 7 0.000000175 0.000000190 0.000000628 8 7 0.000000899 -0.000000517 0.000001312 9 7 -0.000000528 -0.000000255 -0.000000918 10 6 -0.000000098 0.000000292 0.000000163 11 6 0.000000307 -0.000000434 -0.000000188 12 6 0.000000439 -0.000000450 0.000000244 13 6 -0.000000106 0.000000303 0.000000586 14 6 -0.000000434 0.000000458 -0.000000429 15 6 0.000000441 0.000000070 -0.000001167 16 6 0.000000270 0.000000222 0.000000281 17 6 -0.000000371 0.000000772 0.000000343 18 6 0.000000101 -0.000000492 -0.000000833 19 6 -0.000000373 0.000000309 0.000000355 20 6 -0.000000315 0.000000966 0.000000570 21 6 0.000000269 0.000000466 0.000001060 22 6 0.000000171 -0.000000891 -0.000000597 23 6 0.000000014 0.000000681 0.000001089 24 6 0.000000092 -0.000000439 -0.000000774 25 6 -0.000000267 0.000001077 0.000001805 26 6 0.000000445 -0.000000696 -0.000001037 27 6 -0.000000110 0.000000058 -0.000000755 28 6 0.000000011 -0.000000591 -0.000001418 29 6 -0.000000013 0.000000049 -0.000000641 30 6 -0.000000193 -0.000000393 -0.000000693 31 6 0.000000143 -0.000000040 -0.000001222 32 1 0.000000035 -0.000000218 -0.000000295 33 1 0.000000352 -0.000000166 0.000000405 34 1 0.000000295 -0.000000481 0.000000413 35 1 -0.000000395 0.000000483 -0.000000596 36 1 -0.000000399 0.000000480 -0.000000474 37 1 -0.000000313 0.000000189 -0.000001005 38 1 -0.000000043 0.000000575 0.000000621 39 1 -0.000000366 0.000000917 0.000000447 40 1 0.000000172 0.000000139 0.000000699 41 1 -0.000000511 0.000001255 0.000000774 42 1 0.000000581 -0.000000436 0.000001067 43 1 0.000000611 -0.000001096 -0.000000747 44 1 0.000000130 0.000000449 0.000001796 45 1 0.000000287 -0.000001145 -0.000001031 46 1 -0.000000264 0.000000205 -0.000000538 47 1 0.000000155 -0.000000931 -0.000001222 48 1 -0.000000369 0.000000355 -0.000000617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001805 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000590 RMS 0.000000121 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 73 DE= 2.64D-11 DEPred=-3.04D-11 R=-8.66D-01 Trust test=-8.66D-01 RLast= 2.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00148 0.00301 0.00369 0.00448 0.00546 Eigenvalues --- 0.00833 0.01010 0.01309 0.01410 0.01522 Eigenvalues --- 0.01813 0.01864 0.01910 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02163 0.02173 Eigenvalues --- 0.02177 0.02196 0.02200 0.02213 0.02223 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02439 Eigenvalues --- 0.02476 0.02506 0.02574 0.02816 0.04005 Eigenvalues --- 0.04767 0.04981 0.05080 0.05494 0.05647 Eigenvalues --- 0.05684 0.05701 0.05933 0.06586 0.06752 Eigenvalues --- 0.07442 0.07993 0.08332 0.09212 0.12498 Eigenvalues --- 0.14603 0.15203 0.15827 0.15930 0.15995 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16014 Eigenvalues --- 0.16057 0.16081 0.16223 0.16641 0.17077 Eigenvalues --- 0.17351 0.19540 0.20374 0.21833 0.22258 Eigenvalues --- 0.22684 0.22818 0.23375 0.23901 0.24052 Eigenvalues --- 0.24552 0.24701 0.24838 0.24997 0.25028 Eigenvalues --- 0.25187 0.25694 0.25867 0.26474 0.27399 Eigenvalues --- 0.28289 0.29073 0.29595 0.31666 0.31983 Eigenvalues --- 0.32871 0.33520 0.34247 0.34414 0.34453 Eigenvalues --- 0.34479 0.34645 0.34761 0.35074 0.35320 Eigenvalues --- 0.35346 0.35372 0.35444 0.35486 0.35545 Eigenvalues --- 0.35687 0.35900 0.35974 0.36095 0.36217 Eigenvalues --- 0.37218 0.41202 0.41945 0.42323 0.42820 Eigenvalues --- 0.42934 0.44757 0.45003 0.45364 0.46013 Eigenvalues --- 0.46485 0.46669 0.47050 0.47474 0.47788 Eigenvalues --- 0.48684 0.49163 0.49749 0.50208 0.52476 Eigenvalues --- 0.52844 0.53940 0.55207 0.56294 0.60666 Eigenvalues --- 0.64517 0.66070 1.26218 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.73953496D-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: 0.31111 0.68889 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 0.00000 -0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 -0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 -0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 -0.00000 0.00000 2.50164 R13 2.49902 -0.00000 -0.00000 0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 -0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 -0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 -0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 -0.00000 -0.00000 0.00000 0.00000 2.89452 R19 2.89061 -0.00000 -0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 -0.00000 -0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 0.00000 0.00000 -0.00000 0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 -0.00000 -0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 -0.00000 -0.00000 0.00000 0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 -0.00000 -0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 0.00000 0.00000 -0.00000 0.00000 2.04929 R32 2.59496 0.00000 -0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 0.00000 -0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 -0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 -0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04954 -0.00000 -0.00000 -0.00000 -0.00000 2.04954 R38 2.04242 -0.00000 -0.00000 0.00000 -0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 0.00000 -0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 -0.00000 0.00000 -0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 -0.00000 0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 -0.00000 -0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 -0.00000 0.00000 0.00000 2.05108 R51 2.70095 -0.00000 -0.00000 0.00000 0.00000 2.70095 A1 1.56047 -0.00000 -0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 -0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 0.00000 -0.00000 0.00000 -0.00000 2.09060 A4 1.91176 -0.00000 -0.00000 0.00000 -0.00000 1.91176 A5 2.26832 0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 0.00000 -0.00000 0.00000 -0.00000 1.95702 A7 1.78985 0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 -0.00000 0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 0.00000 -0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 -0.00000 -0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 -0.00000 -0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 -0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88470 A21 1.91835 0.00000 0.00000 0.00000 0.00000 1.91835 A22 1.90273 -0.00000 -0.00000 -0.00000 -0.00000 1.90272 A23 1.88349 -0.00000 -0.00000 -0.00000 -0.00000 1.88349 A24 1.89623 0.00000 0.00000 0.00000 0.00000 1.89623 A25 1.95500 -0.00000 -0.00000 -0.00000 -0.00000 1.95500 A26 1.90749 0.00000 0.00000 0.00000 0.00000 1.90749 A27 2.14424 0.00000 0.00000 0.00000 0.00000 2.14424 A28 2.10457 -0.00000 -0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 -0.00000 -0.00000 -0.00000 -0.00000 2.03435 A30 1.91942 -0.00000 -0.00000 -0.00000 -0.00000 1.91942 A31 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A32 1.92369 0.00000 0.00000 0.00000 0.00000 1.92369 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89706 -0.00000 -0.00000 -0.00000 -0.00000 1.89705 A35 1.89485 -0.00000 -0.00000 -0.00000 -0.00000 1.89485 A36 1.98367 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000306 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-7.529641D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664388 2.622769 2 9 0 -3.555855 -0.969139 1.768334 3 9 0 -6.961810 -0.892988 -1.449293 4 8 0 -0.770954 0.251599 -1.224660 5 7 0 -2.109166 1.983783 0.749148 6 7 0 1.548945 -1.080074 0.259549 7 7 0 -1.832921 2.689719 -0.368487 8 7 0 -3.694815 3.487536 0.625658 9 7 0 8.590535 0.979985 -1.725811 10 6 0 -1.492862 -0.226082 -0.115075 11 6 0 -0.877928 -1.596626 0.293742 12 6 0 -1.355133 0.789130 1.047532 13 6 0 -2.971501 -0.419448 -0.464914 14 6 0 -0.803465 -2.546277 -0.903098 15 6 0 0.481908 -1.425983 0.908979 16 6 0 -3.932428 -0.776911 0.480842 17 6 0 -3.422346 -0.231623 -1.772449 18 6 0 2.645811 -0.977206 1.082636 19 6 0 -5.275402 -0.941801 0.182403 20 6 0 -4.759809 -0.387368 -2.124197 21 6 0 -3.227288 2.461610 1.316816 22 6 0 2.399120 -1.256202 2.404361 23 6 0 -5.667103 -0.739846 -1.134735 24 6 0 3.931035 -0.573823 0.499592 25 6 0 -2.812047 3.580257 -0.395605 26 6 0 5.129828 -0.655455 1.223760 27 6 0 3.964129 -0.089747 -0.816949 28 6 0 6.329467 -0.255660 0.656733 29 6 0 5.158993 0.311269 -1.394569 30 6 0 6.349584 0.232040 -0.658459 31 6 0 7.584885 0.644212 -1.247517 32 1 0 -1.542631 -2.019850 1.054483 33 1 0 -0.300456 1.052195 1.158496 34 1 0 -1.726041 0.385125 1.988282 35 1 0 -0.126062 -2.143090 -1.657139 36 1 0 -1.792344 -2.676701 -1.350654 37 1 0 -0.432888 -3.524751 -0.586517 38 1 0 -0.969629 1.204767 -1.298559 39 1 0 -2.689632 0.037800 -2.525141 40 1 0 -5.988799 -1.215307 0.951086 41 1 0 -5.101274 -0.239677 -3.142959 42 1 0 -3.649762 2.040204 2.217966 43 1 0 3.081134 -1.233106 3.242842 44 1 0 -2.880760 4.322627 -1.178467 45 1 0 5.131362 -1.046992 2.236288 46 1 0 3.035151 -0.032133 -1.374387 47 1 0 7.254500 -0.322847 1.220371 48 1 0 5.179388 0.688060 -2.412250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443493 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558923 4.266601 6.299780 0.000000 5 N 4.998834 3.442586 6.054511 2.947405 0.000000 6 N 2.562469 5.324257 8.682632 3.059111 4.796739 7 N 5.879782 4.574030 6.348970 2.793786 1.350469 8 N 7.090675 4.602931 5.845311 4.737503 2.188791 9 N 9.348453 12.788390 15.667160 9.403147 11.027993 10 C 3.819707 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120810 6.367645 2.394352 3.813486 12 C 3.595583 2.907618 6.363842 2.406878 1.443882 13 C 4.992524 2.372978 4.137125 2.422793 2.827205 14 C 3.952139 4.147235 6.399758 2.816481 4.995620 15 C 1.750776 4.153399 7.826523 2.989374 4.285524 16 C 5.224041 1.355136 3.593891 3.736507 3.319293 17 C 6.226582 3.619240 3.615195 2.750174 3.604291 18 C 2.538183 6.239463 9.936002 4.302076 5.611459 19 C 6.539888 2.339395 2.347080 4.867657 4.348022 20 C 7.383137 4.115795 2.357955 4.138648 4.572131 21 C 5.877049 3.475897 5.731609 4.168552 1.341924 22 C 1.713894 5.995720 10.129639 5.049023 5.793262 23 C 7.492605 3.596909 1.341143 4.996331 4.860667 24 C 3.977812 7.603914 11.070415 5.075734 6.564119 25 C 7.021216 5.092435 6.191987 3.991661 2.086440 26 C 4.708228 8.708389 12.385852 6.452653 7.719707 27 C 4.964739 8.000449 10.973659 4.764847 6.605839 28 C 6.082118 9.973178 13.472177 7.362943 8.731218 29 C 6.284175 9.359058 12.180603 5.932681 7.760088 30 C 6.762410 10.268879 13.382239 7.143041 8.752167 31 C 8.187733 11.653941 14.629081 8.365089 9.987780 32 H 2.799489 2.380472 6.075048 3.308996 4.055030 33 H 3.259622 3.880118 7.413362 2.557686 2.075297 34 H 3.275450 2.287056 6.392477 3.354552 2.058627 35 H 4.394586 4.987535 6.952224 2.517431 5.172428 36 H 4.823998 3.969109 5.469437 3.103876 5.121490 37 H 3.893221 4.672194 7.092065 3.844780 5.910826 38 H 5.153865 4.562923 6.350554 0.976454 2.469518 39 H 6.420448 4.494241 4.502813 2.327721 3.852890 40 H 6.956525 2.578315 2.610068 5.840512 5.032545 41 H 8.336567 5.200119 2.599406 4.761606 5.389340 42 H 5.765101 3.044197 5.746482 4.830975 2.129330 43 H 2.451459 6.803930 11.090199 6.082886 6.595915 44 H 7.966707 6.094438 6.628043 4.585487 3.127499 45 H 4.442547 8.700159 12.643260 6.964326 7.988894 46 H 4.885520 7.361796 10.034237 3.819602 5.919233 47 H 6.788877 10.843511 14.476037 8.409286 9.655094 48 H 7.107345 9.824869 12.281518 6.083374 8.049619 6 7 8 9 10 6 N 0.000000 7 N 5.103214 0.000000 8 N 6.963772 2.256432 0.000000 9 N 7.600624 10.649599 12.757235 0.000000 10 C 3.181546 2.946481 4.380439 10.282215 0.000000 11 C 2.481473 4.441094 5.821832 10.018448 1.556813 12 C 3.542387 2.417774 3.596316 10.326866 1.549607 13 C 4.625549 3.312489 4.120323 11.714476 1.531716 14 C 3.005883 5.362951 6.863228 10.067701 2.545497 15 C 1.296140 4.891764 6.455072 8.858929 2.527482 16 C 5.494208 4.140871 4.273517 12.836689 2.570995 17 C 5.437152 3.609933 4.433655 12.073917 2.543586 18 C 1.375197 5.967507 7.768287 6.859862 4.373478 19 C 6.826184 5.034093 4.723744 14.127942 3.861135 20 C 6.779563 4.595395 4.869374 13.426096 3.838689 21 C 6.039349 2.199213 1.322425 12.292832 3.504601 22 C 2.313879 6.416320 7.924827 7.771259 4.749340 23 C 7.357386 5.200961 4.985947 14.373149 4.327580 24 C 2.447093 6.680379 8.640841 5.392372 5.469680 25 C 6.416086 1.323813 1.353091 11.770715 4.038213 26 C 3.732656 7.887035 9.767109 4.832300 6.770292 27 C 2.823599 6.444560 8.575401 4.834665 5.503632 28 C 4.867320 8.737901 10.700407 3.509382 7.860368 29 C 4.207658 7.456322 9.620806 3.511749 6.795073 30 C 5.060684 8.548548 10.636596 2.592397 7.874586 31 C 6.455771 9.677389 11.782398 1.163117 9.189413 32 H 3.327603 4.928403 5.928498 10.927492 2.141950 33 H 2.962255 2.713230 4.211470 9.347414 2.162824 34 H 3.982569 3.298021 3.918900 10.980896 2.202739 35 H 2.758504 5.284888 7.046355 9.259447 2.814432 36 H 4.038092 5.455709 6.747075 11.014366 2.760775 37 H 3.258825 6.373953 7.828264 10.149522 3.496716 38 H 3.740510 1.953302 4.042312 9.572345 1.929180 39 H 5.193233 3.523888 4.778976 11.347634 2.703758 40 H 7.570607 5.853360 5.242614 14.984727 4.725327 41 H 7.517230 5.192416 5.483860 13.818882 4.710510 42 H 6.371663 3.226844 2.152265 12.903577 3.902737 43 H 3.357239 7.251082 8.663002 7.742014 5.762911 44 H 7.132977 2.102480 2.148238 11.960914 4.873173 45 H 4.091736 8.321605 10.052735 5.636731 7.076944 46 H 2.444736 5.667314 7.853706 5.657753 4.703869 47 H 5.835232 9.704703 11.608627 3.487455 8.849244 48 H 4.841996 7.573380 9.788638 3.491753 7.115587 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529643 3.903106 3.068515 0.000000 15 C 1.502261 2.881083 3.850549 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851799 4.482293 17 C 3.550555 3.642472 1.395775 3.601657 4.884644 18 C 3.663710 4.373640 5.853221 4.278157 2.216762 19 C 4.447356 4.371851 2.449456 4.873487 5.823140 20 C 4.730512 4.799567 2.439733 4.669543 6.144467 21 C 4.799526 2.524810 3.397129 5.990147 5.388677 22 C 3.912754 4.485397 6.146256 4.781227 2.437355 23 C 5.070583 5.068840 2.795994 5.193440 6.515971 24 C 4.920836 5.486479 6.971306 5.317293 3.576347 25 C 5.569213 3.463471 4.003483 6.467331 6.133067 26 C 6.151736 6.646247 8.278819 6.580478 4.721860 27 C 5.191323 5.704671 6.952381 5.363946 4.109771 28 C 7.340060 7.765139 9.369788 7.652367 5.968855 29 C 6.552470 6.973238 8.216029 6.630084 5.495407 30 C 7.515825 7.910968 9.345829 7.677565 6.295675 31 C 8.889096 9.231044 10.638662 8.981217 7.706391 32 H 1.095297 2.815239 2.628977 2.157687 2.114854 33 H 2.845615 1.092639 3.454805 4.177582 2.610692 34 H 2.741915 1.088946 2.866475 4.219519 3.052875 35 H 2.160986 4.174180 3.533959 1.090877 2.732916 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709342 3.775491 3.728408 39 H 3.728233 3.887079 2.129099 3.586935 4.898418 40 H 5.167060 5.049548 3.426738 5.665436 6.474272 41 H 5.611495 5.714214 3.426394 5.367359 6.999817 42 H 4.961073 2.863639 3.702401 6.235243 5.549648 43 H 4.950101 5.346895 7.144500 5.831238 3.498585 44 H 6.419992 4.446146 4.796319 7.181423 6.979361 45 H 6.339333 6.845370 8.564268 6.879373 4.850032 46 H 4.532381 5.080823 6.087448 4.612809 3.698057 47 H 8.283570 8.682865 10.364392 8.624591 6.868907 48 H 7.016641 7.394611 8.453147 6.966564 6.129115 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608744 6.747587 0.000000 19 C 1.385581 2.785608 7.972283 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418200 4.103061 6.809815 4.130965 4.722909 22 C 6.634617 7.237746 1.373191 7.995889 8.515456 23 C 2.370772 2.388284 8.606835 1.388909 1.387969 24 C 7.866108 7.703992 1.467808 9.219247 9.080188 25 C 4.583485 4.098608 7.262498 5.181816 4.745931 26 C 9.093468 9.071746 2.508740 10.461130 10.444406 27 C 8.031941 7.449371 2.476685 9.332398 8.826357 28 C 10.276630 10.049844 3.777743 11.634808 11.433414 29 C 9.346402 8.606794 3.756700 10.627024 9.970110 30 C 10.394025 9.846146 4.267508 11.714319 11.222775 31 C 11.732660 11.054491 5.696758 13.036376 12.418704 32 H 2.754104 3.837008 4.316358 3.981997 4.808247 33 H 4.122629 4.470439 3.578366 5.447832 5.721386 34 H 2.913906 4.171442 4.667894 4.197606 5.168460 35 H 4.574476 3.812152 4.068038 5.598457 4.977180 36 H 3.397578 2.968707 5.339139 4.182325 3.826913 37 H 4.575659 4.603041 4.330641 5.541914 5.561464 38 H 3.983905 2.881599 4.847938 5.033954 4.193095 39 H 3.353242 1.084438 6.520218 3.869964 2.151084 40 H 2.154526 3.869361 8.638894 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321692 4.597426 7.073046 3.959618 5.097028 43 H 7.551609 8.273534 2.218441 8.904091 9.539432 44 H 5.464852 4.624643 7.983972 5.941421 5.158419 45 H 9.236169 9.481599 2.741122 10.608028 10.829783 46 H 7.248705 6.472830 2.661148 8.503905 7.838994 47 H 11.220537 11.088749 4.656949 12.588048 12.471325 48 H 9.671676 8.674388 4.626699 10.894554 10.001358 21 22 23 24 25 21 C 0.000000 22 C 6.830911 0.000000 23 C 4.712974 8.823592 0.000000 24 C 7.818139 2.537824 9.737702 0.000000 25 C 2.087147 7.641166 5.230769 7.970378 0.000000 26 C 8.919985 3.035042 11.051847 1.402920 9.145326 27 C 7.923311 3.766525 9.658377 1.403105 7.717709 28 C 9.957450 4.416210 12.139253 2.424540 9.969401 29 C 9.072225 4.950327 10.880106 2.424689 8.673044 30 C 10.029415 5.215544 12.065329 2.799978 9.757824 31 C 11.259743 6.621174 13.324545 4.229257 10.837080 32 H 4.794827 4.235886 4.841730 5.688578 5.922446 33 H 3.252362 3.764118 6.105016 4.580786 3.887727 34 H 2.648848 4.459151 5.152743 5.927756 4.131731 35 H 6.298037 4.864041 5.739786 4.855319 6.446913 36 H 5.964620 5.803992 4.337255 6.372015 6.411040 37 H 6.875163 4.702333 5.954262 5.378796 7.495198 38 H 3.676529 5.578213 5.086710 5.514820 3.138914 39 H 4.574338 7.202071 3.376877 7.304541 4.135083 40 H 4.612962 8.512982 2.163377 9.950802 5.907856 41 H 5.540611 9.384135 2.145529 9.744868 5.232629 42 H 1.080805 6.891300 4.799890 8.200880 3.147107 43 H 7.560204 1.081076 9.794801 2.946592 8.434236 44 H 3.132077 8.475679 5.778776 8.555213 1.081067 45 H 9.111681 2.745389 11.316579 2.163512 9.562219 46 H 7.258062 4.022663 8.734272 2.146586 6.942414 47 H 10.845754 5.084064 13.141090 3.409975 10.917004 48 H 9.366088 5.891501 11.014414 3.410213 8.734684 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718017 3.719403 2.451941 2.453045 1.429280 32 H 6.812630 6.127966 8.077159 7.506246 8.384047 33 H 5.692829 4.836641 6.776291 6.072289 6.942406 34 H 6.976406 6.361829 8.189923 7.671560 8.499670 35 H 6.175517 4.653149 7.112682 5.833063 6.969404 36 H 7.656990 6.333573 8.709469 7.566437 8.673575 37 H 6.515656 5.584453 7.613283 6.829139 7.753747 38 H 6.857542 5.123445 7.696285 6.194155 7.411262 39 H 8.699356 6.870715 9.568416 7.934348 9.231991 40 H 11.136051 10.171215 12.359095 11.493728 12.526817 41 H 11.131781 9.360253 12.045736 10.422739 11.726782 42 H 9.237761 8.468692 10.358255 9.676456 10.560786 43 H 2.933858 4.309159 4.265563 5.311137 5.296184 44 H 9.732498 8.151826 10.447821 8.987510 10.109529 45 H 1.085595 3.406025 2.134632 3.876695 3.391099 46 H 3.395080 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254328 3.315309 0.000000 34 H 9.860571 2.586411 1.779276 0.000000 35 H 8.209479 3.061822 4.262401 4.716026 0.000000 36 H 9.948443 2.505693 4.735634 4.530747 1.776280 37 H 9.061008 2.487798 4.900107 4.856847 1.774644 38 H 8.573011 4.032778 2.551116 3.470922 3.471071 39 H 10.371391 4.285236 4.506256 4.628189 3.475860 40 H 13.875754 4.519556 6.127139 4.669932 6.483464 41 H 12.857394 5.783725 6.574139 6.173509 5.530225 42 H 11.839580 4.719930 3.649177 2.548087 6.703198 43 H 6.631095 5.175623 4.582820 5.225086 5.926549 44 H 11.093477 6.855922 4.776515 5.183204 7.044359 45 H 4.584413 6.847284 5.922234 7.009739 6.633303 46 H 4.601480 5.550362 4.326377 5.843852 3.811739 47 H 2.671110 8.960851 7.679318 9.041075 8.128102 48 H 2.673002 8.033464 6.550687 8.193986 6.060809 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812842 0.000000 39 H 3.090802 4.641436 2.413447 0.000000 40 H 5.004389 6.210144 6.009137 4.953679 0.000000 41 H 4.483353 6.254673 4.749603 2.504938 4.301250 42 H 6.199536 7.012997 4.499669 5.237226 4.204097 43 H 6.850909 5.680139 6.555625 8.257515 9.355006 44 H 7.085541 8.241592 3.658948 4.495532 6.698031 45 H 7.966167 6.713300 7.401868 9.220408 11.195448 46 H 5.504454 4.984618 4.192128 5.839714 9.393583 47 H 9.695163 8.521325 8.735840 10.632247 13.276068 48 H 7.813683 7.251119 6.270383 7.896648 11.817920 41 42 43 44 45 41 H 0.000000 42 H 6.003687 0.000000 43 H 10.426752 7.554462 0.000000 44 H 5.441005 4.163721 9.271371 0.000000 45 H 11.588568 9.308021 2.291555 10.231689 0.000000 46 H 8.329006 7.866871 4.771085 7.348492 4.296628 47 H 13.103844 11.201882 4.726092 11.404313 2.462558 48 H 10.348268 10.060869 6.330372 8.927390 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3646255659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3102816816 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3300. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1887. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3132 590. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000340 -0.000000824 -0.000000586 2 9 0.000000237 -0.000000272 0.000000353 3 9 -0.000000250 0.000000903 0.000000896 4 8 -0.000000167 0.000000340 0.000000215 5 7 0.000000178 -0.000000078 0.000001080 6 7 -0.000000096 -0.000000222 -0.000000601 7 7 0.000000255 0.000000314 0.000000891 8 7 0.000000422 -0.000000113 0.000001746 9 7 -0.000000192 -0.000000134 -0.000001097 10 6 -0.000000010 0.000000109 0.000000162 11 6 -0.000000033 -0.000000054 -0.000000337 12 6 0.000000248 -0.000000318 0.000000445 13 6 -0.000000051 0.000000363 0.000000370 14 6 -0.000000309 0.000000319 -0.000000599 15 6 0.000000099 -0.000000282 -0.000000467 16 6 -0.000000014 0.000000121 0.000000448 17 6 -0.000000338 0.000000745 0.000000442 18 6 0.000000093 -0.000000528 -0.000000694 19 6 -0.000000047 0.000000309 0.000000581 20 6 -0.000000350 0.000000937 0.000000701 21 6 0.000000231 -0.000000027 0.000001241 22 6 0.000000290 -0.000000886 -0.000000636 23 6 -0.000000234 0.000000719 0.000000701 24 6 0.000000151 -0.000000419 -0.000000757 25 6 0.000000190 0.000000311 0.000001493 26 6 0.000000160 -0.000000731 -0.000000980 27 6 -0.000000137 -0.000000061 -0.000000679 28 6 0.000000075 -0.000000628 -0.000001107 29 6 -0.000000097 0.000000016 -0.000000724 30 6 -0.000000019 -0.000000243 -0.000001004 31 6 -0.000000276 -0.000000229 -0.000000959 32 1 0.000000024 -0.000000212 -0.000000302 33 1 0.000000316 -0.000000301 0.000000364 34 1 0.000000350 -0.000000468 0.000000424 35 1 -0.000000418 0.000000470 -0.000000568 36 1 -0.000000398 0.000000507 -0.000000458 37 1 -0.000000337 0.000000198 -0.000000927 38 1 -0.000000119 0.000000472 0.000000536 39 1 -0.000000390 0.000000905 0.000000469 40 1 0.000000088 0.000000139 0.000000636 41 1 -0.000000511 0.000001255 0.000000780 42 1 0.000000560 -0.000000370 0.000001131 43 1 0.000000444 -0.000001158 -0.000000854 44 1 0.000000134 0.000000530 0.000001723 45 1 0.000000296 -0.000001010 -0.000001137 46 1 -0.000000233 0.000000161 -0.000000496 47 1 0.000000186 -0.000000875 -0.000001244 48 1 -0.000000339 0.000000302 -0.000000615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001746 RMS 0.000000589 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 0.000000029 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 74 DE= 5.46D-12 DEPred=-7.53D-11 R=-7.25D-02 Trust test=-7.25D-02 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00115 0.00324 0.00370 0.00479 0.00546 Eigenvalues --- 0.00830 0.01009 0.01339 0.01410 0.01522 Eigenvalues --- 0.01813 0.01863 0.01911 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02158 0.02164 0.02172 Eigenvalues --- 0.02177 0.02196 0.02201 0.02213 0.02223 Eigenvalues --- 0.02241 0.02244 0.02255 0.02264 0.02440 Eigenvalues --- 0.02481 0.02505 0.02579 0.02815 0.04004 Eigenvalues --- 0.04777 0.04985 0.05082 0.05514 0.05650 Eigenvalues --- 0.05696 0.05701 0.05943 0.06596 0.06724 Eigenvalues --- 0.07445 0.07995 0.08344 0.09212 0.12518 Eigenvalues --- 0.14614 0.15161 0.15868 0.15935 0.15995 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16014 Eigenvalues --- 0.16049 0.16081 0.16244 0.16632 0.17073 Eigenvalues --- 0.17381 0.19534 0.20362 0.21833 0.22261 Eigenvalues --- 0.22655 0.22837 0.23398 0.23883 0.24080 Eigenvalues --- 0.24572 0.24714 0.24840 0.24996 0.25023 Eigenvalues --- 0.25190 0.25696 0.25869 0.26477 0.27413 Eigenvalues --- 0.28292 0.29088 0.29595 0.31726 0.31999 Eigenvalues --- 0.32862 0.33582 0.34235 0.34413 0.34452 Eigenvalues --- 0.34478 0.34644 0.34769 0.35077 0.35324 Eigenvalues --- 0.35348 0.35374 0.35446 0.35486 0.35545 Eigenvalues --- 0.35688 0.35898 0.35979 0.36097 0.36222 Eigenvalues --- 0.37228 0.41198 0.41908 0.42331 0.42798 Eigenvalues --- 0.42942 0.44785 0.45075 0.45374 0.46025 Eigenvalues --- 0.46492 0.46680 0.47024 0.47474 0.47784 Eigenvalues --- 0.48681 0.49112 0.49741 0.50234 0.52517 Eigenvalues --- 0.52842 0.53960 0.55260 0.56304 0.60738 Eigenvalues --- 0.64513 0.66282 1.26251 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-9.01533118D-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: 0.85520 0.14480 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000816 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 -0.00000 0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 -0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 0.00000 -0.00000 0.00000 0.00000 2.56084 R4 2.53439 -0.00000 -0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 -0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 0.00000 -0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 -0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 -0.00000 0.00000 0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 -0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 -0.00000 0.00000 0.00000 2.50164 R13 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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 0.000008 0.000004 NO Predicted change in Energy=-2.673653D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664385 2.622768 2 9 0 -3.555855 -0.969140 1.768333 3 9 0 -6.961809 -0.892986 -1.449296 4 8 0 -0.770954 0.251603 -1.224659 5 7 0 -2.109169 1.983782 0.749153 6 7 0 1.548946 -1.080073 0.259548 7 7 0 -1.832926 2.689721 -0.368481 8 7 0 -3.694822 3.487532 0.625666 9 7 0 8.590538 0.979974 -1.725814 10 6 0 -1.492862 -0.226080 -0.115075 11 6 0 -0.877927 -1.596625 0.293740 12 6 0 -1.355134 0.789130 1.047534 13 6 0 -2.971501 -0.419447 -0.464915 14 6 0 -0.803464 -2.546274 -0.903101 15 6 0 0.481908 -1.425981 0.908977 16 6 0 -3.932428 -0.776911 0.480841 17 6 0 -3.422346 -0.231620 -1.772449 18 6 0 2.645811 -0.977204 1.082635 19 6 0 -5.275402 -0.941801 0.182401 20 6 0 -4.759808 -0.387365 -2.124199 21 6 0 -3.227292 2.461605 1.316822 22 6 0 2.399120 -1.256199 2.404361 23 6 0 -5.667102 -0.739845 -1.134737 24 6 0 3.931036 -0.573823 0.499592 25 6 0 -2.812054 3.580257 -0.395598 26 6 0 5.129827 -0.655443 1.223764 27 6 0 3.964133 -0.089761 -0.816955 28 6 0 6.329466 -0.255650 0.656737 29 6 0 5.158997 0.311252 -1.394576 30 6 0 6.349587 0.232035 -0.658461 31 6 0 7.584888 0.644205 -1.247519 32 1 0 -1.542630 -2.019850 1.054481 33 1 0 -0.300457 1.052196 1.158498 34 1 0 -1.726041 0.385122 1.988284 35 1 0 -0.126060 -2.143086 -1.657141 36 1 0 -1.792342 -2.676697 -1.350658 37 1 0 -0.432887 -3.524748 -0.586521 38 1 0 -0.969630 1.204772 -1.298556 39 1 0 -2.689630 0.037804 -2.525141 40 1 0 -5.988799 -1.215308 0.951082 41 1 0 -5.101273 -0.239673 -3.142960 42 1 0 -3.649766 2.040197 2.217971 43 1 0 3.081133 -1.233103 3.242842 44 1 0 -2.880769 4.322628 -1.178458 45 1 0 5.131359 -1.046967 2.236297 46 1 0 3.035157 -0.032156 -1.374396 47 1 0 7.254498 -0.322827 1.220378 48 1 0 5.179395 0.688032 -2.412260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443492 0.000000 3 F 8.753987 4.686091 0.000000 4 O 4.558921 4.266601 6.299780 0.000000 5 N 4.998830 3.442583 6.054510 2.947405 0.000000 6 N 2.562469 5.324259 8.682632 3.059112 4.796742 7 N 5.879780 4.574027 6.348968 2.793787 1.350469 8 N 7.090671 4.602926 5.845306 4.737503 2.188791 9 N 9.348453 12.788392 15.667161 9.403149 11.028002 10 C 3.819705 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367645 2.394352 3.813486 12 C 3.595580 2.907618 6.363842 2.406878 1.443882 13 C 4.992523 2.372978 4.137125 2.422793 2.827205 14 C 3.952141 4.147236 6.399758 2.816482 4.995620 15 C 1.750776 4.153400 7.826523 2.989374 4.285524 16 C 5.224041 1.355136 3.593890 3.736507 3.319291 17 C 6.226581 3.619240 3.615195 2.750174 3.604291 18 C 2.538183 6.239464 9.936002 4.302076 5.611461 19 C 6.539888 2.339395 2.347080 4.867657 4.348020 20 C 7.383136 4.115795 2.357955 4.138648 4.572131 21 C 5.877045 3.475893 5.731606 4.168552 1.341924 22 C 1.713894 5.995720 10.129638 5.049021 5.793260 23 C 7.492604 3.596909 1.341143 4.996330 4.860666 24 C 3.977812 7.603915 11.070416 5.075735 6.564123 25 C 7.021212 5.092430 6.191983 3.991662 2.086440 26 C 4.708228 8.708389 12.385852 6.452652 7.719704 27 C 4.964740 8.000453 10.973661 4.764851 6.605852 28 C 6.082118 9.973179 13.472177 7.362943 8.731218 29 C 6.284175 9.359062 12.180604 5.932685 7.760102 30 C 6.762410 10.268881 13.382240 7.143043 8.752174 31 C 8.187734 11.653943 14.629082 8.365091 9.987788 32 H 2.799490 2.380473 6.075049 3.308996 4.055029 33 H 3.259619 3.880118 7.413362 2.557685 2.075297 34 H 3.275446 2.287056 6.392479 3.354552 2.058627 35 H 4.394587 4.987536 6.952223 2.517432 5.172428 36 H 4.823999 3.969109 5.469437 3.103877 5.121489 37 H 3.893223 4.672195 7.092064 3.844781 5.910826 38 H 5.153863 4.562923 6.350553 0.976454 2.469519 39 H 6.420447 4.494241 4.502813 2.327721 3.852891 40 H 6.956524 2.578316 2.610068 5.840512 5.032542 41 H 8.336566 5.200119 2.599406 4.761606 5.389340 42 H 5.765096 3.044192 5.746480 4.830975 2.129330 43 H 2.451459 6.803930 11.090199 6.082885 6.595913 44 H 7.966704 6.094434 6.628037 4.585488 3.127499 45 H 4.442547 8.700157 12.643260 6.964323 7.988886 46 H 4.885521 7.361801 10.034239 3.819610 5.919253 47 H 6.788877 10.843510 14.476036 8.409284 9.655090 48 H 7.107346 9.824875 12.281520 6.083380 8.049638 6 7 8 9 10 6 N 0.000000 7 N 5.103217 0.000000 8 N 6.963775 2.256432 0.000000 9 N 7.600623 10.649610 12.757248 0.000000 10 C 3.181547 2.946482 4.380438 10.282217 0.000000 11 C 2.481472 4.441094 5.821831 10.018447 1.556813 12 C 3.542389 2.417774 3.596315 10.326871 1.549607 13 C 4.625550 3.312488 4.120320 11.714478 1.531716 14 C 3.005882 5.362952 6.863227 10.067698 2.545497 15 C 1.296140 4.891765 6.455072 8.858929 2.527481 16 C 5.494209 4.140869 4.273512 12.836691 2.570995 17 C 5.437152 3.609933 4.433654 12.073918 2.543586 18 C 1.375198 5.967509 7.768289 6.859862 4.373478 19 C 6.826185 5.034090 4.723738 14.127944 3.861135 20 C 6.779563 4.595394 4.869371 13.426097 3.838689 21 C 6.039351 2.199213 1.322424 12.292842 3.504601 22 C 2.313879 6.416319 7.924826 7.771260 4.749339 23 C 7.357386 5.200959 4.985942 14.373150 4.327580 24 C 2.447093 6.680384 8.640845 5.392371 5.469681 25 C 6.416090 1.323813 1.353091 11.770729 4.038212 26 C 3.732657 7.887033 9.767107 4.832300 6.770291 27 C 2.823598 6.444575 8.575417 4.834664 5.503636 28 C 4.867320 8.737902 10.700408 3.509382 7.860368 29 C 4.207658 7.456338 9.620823 3.511749 6.795077 30 C 5.060684 8.548557 10.636606 2.592396 7.874588 31 C 6.455771 9.677399 11.782410 1.163117 9.189415 32 H 3.327603 4.928402 5.928496 10.927492 2.141949 33 H 2.962258 2.713230 4.211471 9.347420 2.162824 34 H 3.982570 3.298021 3.918899 10.980900 2.202739 35 H 2.758503 5.284890 7.046355 9.259444 2.814432 36 H 4.038091 5.455709 6.747073 11.014363 2.760775 37 H 3.258824 6.373954 7.828262 10.149518 3.496716 38 H 3.740512 1.953304 4.042313 9.572350 1.929180 39 H 5.193234 3.523888 4.778976 11.347634 2.703758 40 H 7.570608 5.853357 5.242607 14.984729 4.725327 41 H 7.517230 5.192415 5.483858 13.818883 4.710510 42 H 6.371664 3.226844 2.152265 12.903586 3.902736 43 H 3.357239 7.251081 8.663000 7.742015 5.762910 44 H 7.132981 2.102480 2.148238 11.960929 4.873173 45 H 4.091738 8.321597 10.052725 5.636731 7.076942 46 H 2.444734 5.667337 7.853729 5.657753 4.703876 47 H 5.835233 9.704700 11.608623 3.487455 8.849243 48 H 4.841995 7.573403 9.788662 3.491753 7.115593 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529643 3.903106 3.068515 0.000000 15 C 1.502261 2.881083 3.850549 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851799 4.482294 17 C 3.550555 3.642472 1.395775 3.601657 4.884644 18 C 3.663710 4.373640 5.853221 4.278157 2.216762 19 C 4.447357 4.371851 2.449456 4.873488 5.823141 20 C 4.730511 4.799567 2.439733 4.669543 6.144467 21 C 4.799525 2.524810 3.397127 5.990146 5.388676 22 C 3.912754 4.485395 6.146256 4.781227 2.437355 23 C 5.070583 5.068840 2.795994 5.193440 6.515971 24 C 4.920836 5.486481 6.971307 5.317293 3.576347 25 C 5.569213 3.463471 4.003481 6.467331 6.133068 26 C 6.151737 6.646244 8.278819 6.580481 4.721860 27 C 5.191322 5.704680 6.952384 5.363940 4.109771 28 C 7.340061 7.765138 9.369788 7.652368 5.968855 29 C 6.552469 6.973247 8.216032 6.630078 5.495407 30 C 7.515825 7.910973 9.345831 7.677563 6.295675 31 C 8.889096 9.231048 10.638663 8.981214 7.706391 32 H 1.095297 2.815239 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177582 2.610693 34 H 2.741915 1.088946 2.866476 4.219519 3.052874 35 H 2.160986 4.174181 3.533959 1.090877 2.732916 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709342 3.775492 3.728408 39 H 3.728233 3.887079 2.129099 3.586934 4.898418 40 H 5.167061 5.049548 3.426738 5.665436 6.474273 41 H 5.611495 5.714214 3.426394 5.367358 6.999817 42 H 4.961071 2.863638 3.702400 6.235241 5.549647 43 H 4.950101 5.346893 7.144499 5.831239 3.498585 44 H 6.419992 4.446146 4.796316 7.181423 6.979362 45 H 6.339335 6.845363 8.564267 6.879379 4.850033 46 H 4.532379 5.080837 6.087453 4.612799 3.698056 47 H 8.283571 8.682862 10.364391 8.624594 6.868908 48 H 7.016640 7.394624 8.453151 6.966555 6.129115 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608745 6.747587 0.000000 19 C 1.385581 2.785608 7.972283 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418197 4.103060 6.809816 4.130961 4.722908 22 C 6.634617 7.237746 1.373191 7.995889 8.515455 23 C 2.370772 2.388284 8.606835 1.388909 1.387969 24 C 7.866109 7.703992 1.467808 9.219248 9.080189 25 C 4.583480 4.098607 7.262501 5.181811 4.745928 26 C 9.093468 9.071746 2.508741 10.461129 10.444405 27 C 8.031944 7.449373 2.476685 9.332400 8.826359 28 C 10.276630 10.049844 3.777743 11.634809 11.433414 29 C 9.346406 8.606796 3.756700 10.627026 9.970111 30 C 10.394027 9.846147 4.267508 11.714320 11.222776 31 C 11.732662 11.054492 5.696759 13.036377 12.418704 32 H 2.754105 3.837008 4.316358 3.981997 4.808247 33 H 4.122629 4.470439 3.578368 5.447832 5.721385 34 H 2.913906 4.171443 4.667893 4.197607 5.168462 35 H 4.574477 3.812151 4.068037 5.598457 4.977180 36 H 3.397579 2.968707 5.339139 4.182325 3.826912 37 H 4.575660 4.603041 4.330641 5.541914 5.561463 38 H 3.983904 2.881598 4.847938 5.033953 4.193094 39 H 3.353242 1.084438 6.520217 3.869964 2.151084 40 H 2.154526 3.869361 8.638894 1.083796 3.413687 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321689 4.597426 7.073046 3.959615 5.097027 43 H 7.551609 8.273533 2.218441 8.904091 9.539431 44 H 5.464847 4.624641 7.983975 5.941415 5.158416 45 H 9.236168 9.481598 2.741122 10.608027 10.829783 46 H 7.248710 6.472833 2.661148 8.503908 7.838996 47 H 11.220536 11.088748 4.656949 12.588047 12.471324 48 H 9.671680 8.674391 4.626700 10.894558 10.001361 21 22 23 24 25 21 C 0.000000 22 C 6.830909 0.000000 23 C 4.712971 8.823591 0.000000 24 C 7.818143 2.537825 9.737703 0.000000 25 C 2.087147 7.641165 5.230765 7.970383 0.000000 26 C 8.919982 3.035042 11.051847 1.402920 9.145324 27 C 7.923324 3.766526 9.658379 1.403105 7.717726 28 C 9.957450 4.416210 12.139253 2.424540 9.969402 29 C 9.072240 4.950328 10.880108 2.424689 8.673062 30 C 10.029423 5.215545 12.065330 2.799978 9.757835 31 C 11.259752 6.621174 13.324546 4.229257 10.837092 32 H 4.794825 4.235886 4.841731 5.688578 5.922445 33 H 3.252363 3.764117 6.105016 4.580789 3.887727 34 H 2.648848 4.459148 5.152744 5.927757 4.131731 35 H 6.298037 4.864042 5.739785 4.855318 6.446914 36 H 5.964619 5.803993 4.337255 6.372014 6.411039 37 H 6.875161 4.702335 5.954262 5.378794 7.495198 38 H 3.676530 5.578212 5.086709 5.514822 3.138915 39 H 4.574338 7.202070 3.376877 7.304541 4.135083 40 H 4.612958 8.512982 2.163377 9.950803 5.907851 41 H 5.540610 9.384134 2.145529 9.744868 5.232627 42 H 1.080805 6.891297 4.799888 8.200883 3.147107 43 H 7.560201 1.081076 9.794800 2.946593 8.434235 44 H 3.132077 8.475678 5.778771 8.555219 1.081067 45 H 9.111672 2.745388 11.316579 2.163513 9.562211 46 H 7.258083 4.022664 8.734275 2.146586 6.942438 47 H 10.845750 5.084063 13.141089 3.409975 10.917001 48 H 9.366109 5.891503 11.014417 3.410213 8.734709 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812631 6.127965 8.077159 7.506245 8.384046 33 H 5.692826 4.836653 6.776290 6.072299 6.942411 34 H 6.976402 6.361836 8.189921 7.671567 8.499673 35 H 6.175520 4.653142 7.112683 5.833056 6.969402 36 H 7.656993 6.333568 8.709471 7.566432 8.673573 37 H 6.515660 5.584444 7.613285 6.829130 7.753744 38 H 6.857541 5.123453 7.696285 6.194164 7.411266 39 H 8.699356 6.870716 9.568415 7.934350 9.231991 40 H 11.136051 10.171218 12.359095 11.493731 12.526819 41 H 11.131781 9.360254 12.045736 10.422740 11.726782 42 H 9.237758 8.468704 10.358254 9.676469 10.560793 43 H 2.933857 4.309161 4.265563 5.311139 5.296186 44 H 9.732497 8.151844 10.447823 8.987530 10.109541 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395079 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254334 3.315310 0.000000 34 H 9.860575 2.586410 1.779276 0.000000 35 H 8.209476 3.061822 4.262401 4.716026 0.000000 36 H 9.948440 2.505693 4.735634 4.530746 1.776280 37 H 9.061004 2.487798 4.900107 4.856846 1.774644 38 H 8.573016 4.032777 2.551115 3.470922 3.471072 39 H 10.371391 4.285235 4.506256 4.628190 3.475859 40 H 13.875756 4.519557 6.127139 4.669933 6.483464 41 H 12.857395 5.783725 6.574139 6.173510 5.530224 42 H 11.839588 4.719927 3.649178 2.548087 6.703197 43 H 6.631096 5.175623 4.582819 5.225082 5.926550 44 H 11.093491 6.855921 4.776515 5.183204 7.044361 45 H 4.584413 6.847286 5.922226 7.009731 6.633310 46 H 4.601479 5.550360 4.326394 5.843863 3.811726 47 H 2.671109 8.960852 7.679314 9.041070 8.128105 48 H 2.673002 8.033463 6.550702 8.193997 6.060799 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812842 0.000000 39 H 3.090801 4.641435 2.413447 0.000000 40 H 5.004389 6.210145 6.009136 4.953679 0.000000 41 H 4.483353 6.254672 4.749602 2.504938 4.301250 42 H 6.199534 7.012995 4.499669 5.237227 4.204093 43 H 6.850910 5.680140 6.555624 8.257514 9.355006 44 H 7.085540 8.241592 3.658949 4.495532 6.698024 45 H 7.966173 6.713310 7.401863 9.220407 11.195447 46 H 5.504444 4.984603 4.192142 5.839717 9.393587 47 H 9.695166 8.521330 8.735838 10.632246 13.276067 48 H 7.813675 7.251106 6.270395 7.896651 11.817924 41 42 43 44 45 41 H 0.000000 42 H 6.003687 0.000000 43 H 10.426751 7.554459 0.000000 44 H 5.441002 4.163721 9.271370 0.000000 45 H 11.588567 9.308011 2.291551 10.231681 0.000000 46 H 8.329007 7.866888 4.771087 7.348518 4.296628 47 H 13.103843 11.201877 4.726091 11.404311 2.462557 48 H 10.348269 10.060888 6.330375 8.927418 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864660 0.0631279 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3646456444 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3103017496 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2255. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2784 2602. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2255. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3350 2945. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000294 -0.000000833 -0.000000572 2 9 0.000000219 -0.000000265 0.000000308 3 9 -0.000000317 0.000000896 0.000000873 4 8 -0.000000160 0.000000385 0.000000188 5 7 0.000000274 -0.000000191 0.000001108 6 7 -0.000000080 -0.000000229 -0.000000519 7 7 0.000000181 0.000000243 0.000001002 8 7 0.000000439 0.000000014 0.000001592 9 7 -0.000000196 -0.000000122 -0.000001092 10 6 -0.000000055 0.000000123 0.000000231 11 6 -0.000000025 -0.000000077 -0.000000293 12 6 0.000000265 -0.000000269 0.000000436 13 6 -0.000000101 0.000000329 0.000000393 14 6 -0.000000329 0.000000326 -0.000000568 15 6 0.000000097 -0.000000273 -0.000000520 16 6 0.000000052 0.000000128 0.000000424 17 6 -0.000000293 0.000000743 0.000000491 18 6 0.000000109 -0.000000522 -0.000000729 19 6 -0.000000051 0.000000312 0.000000580 20 6 -0.000000370 0.000000942 0.000000665 21 6 0.000000368 -0.000000050 0.000001146 22 6 0.000000295 -0.000000878 -0.000000705 23 6 -0.000000179 0.000000716 0.000000759 24 6 0.000000049 -0.000000427 -0.000000797 25 6 0.000000080 0.000000378 0.000001550 26 6 0.000000251 -0.000000737 -0.000000983 27 6 -0.000000117 -0.000000021 -0.000000711 28 6 0.000000110 -0.000000611 -0.000001225 29 6 -0.000000070 0.000000027 -0.000000656 30 6 -0.000000023 -0.000000256 -0.000000963 31 6 -0.000000330 -0.000000257 -0.000000941 32 1 0.000000040 -0.000000209 -0.000000321 33 1 0.000000260 -0.000000303 0.000000364 34 1 0.000000358 -0.000000457 0.000000409 35 1 -0.000000405 0.000000471 -0.000000588 36 1 -0.000000392 0.000000504 -0.000000459 37 1 -0.000000332 0.000000190 -0.000000939 38 1 -0.000000100 0.000000448 0.000000518 39 1 -0.000000391 0.000000902 0.000000462 40 1 0.000000089 0.000000139 0.000000644 41 1 -0.000000515 0.000001255 0.000000767 42 1 0.000000530 -0.000000400 0.000001196 43 1 0.000000473 -0.000001154 -0.000000827 44 1 0.000000135 0.000000525 0.000001730 45 1 0.000000290 -0.000001050 -0.000001106 46 1 -0.000000220 0.000000178 -0.000000478 47 1 0.000000154 -0.000000901 -0.000001246 48 1 -0.000000362 0.000000318 -0.000000596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001730 RMS 0.000000590 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 0.000000030 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 75 DE= 7.73D-12 DEPred=-2.67D-12 R=-2.89D+00 Trust test=-2.89D+00 RLast= 2.35D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00143 0.00307 0.00369 0.00457 0.00546 Eigenvalues --- 0.00831 0.01008 0.01322 0.01409 0.01522 Eigenvalues --- 0.01813 0.01863 0.01910 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02163 0.02173 Eigenvalues --- 0.02177 0.02196 0.02200 0.02213 0.02223 Eigenvalues --- 0.02241 0.02244 0.02255 0.02264 0.02439 Eigenvalues --- 0.02478 0.02506 0.02571 0.02816 0.04005 Eigenvalues --- 0.04768 0.04983 0.05084 0.05495 0.05649 Eigenvalues --- 0.05685 0.05700 0.05935 0.06592 0.06747 Eigenvalues --- 0.07448 0.08000 0.08333 0.09212 0.12517 Eigenvalues --- 0.14607 0.15203 0.15856 0.15932 0.15998 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16014 Eigenvalues --- 0.16043 0.16082 0.16247 0.16640 0.17088 Eigenvalues --- 0.17371 0.19539 0.20367 0.21844 0.22261 Eigenvalues --- 0.22685 0.22835 0.23391 0.23900 0.24061 Eigenvalues --- 0.24571 0.24707 0.24840 0.24997 0.25025 Eigenvalues --- 0.25187 0.25698 0.25868 0.26473 0.27405 Eigenvalues --- 0.28296 0.29079 0.29596 0.31686 0.31980 Eigenvalues --- 0.32876 0.33542 0.34246 0.34418 0.34453 Eigenvalues --- 0.34478 0.34644 0.34764 0.35077 0.35324 Eigenvalues --- 0.35346 0.35374 0.35445 0.35485 0.35545 Eigenvalues --- 0.35690 0.35897 0.35973 0.36083 0.36207 Eigenvalues --- 0.37237 0.41145 0.41873 0.42329 0.42808 Eigenvalues --- 0.42940 0.44774 0.45058 0.45388 0.46041 Eigenvalues --- 0.46493 0.46677 0.47041 0.47473 0.47763 Eigenvalues --- 0.48664 0.49178 0.49745 0.50225 0.52580 Eigenvalues --- 0.52826 0.53923 0.55199 0.56314 0.60730 Eigenvalues --- 0.64530 0.66157 1.26252 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.46754826D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42517283D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003625 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 -0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 -0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 -0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59496 0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04242 -0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A4 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 -0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 -0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 -0.00000 0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 -0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 -0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88471 A21 1.91835 -0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 -0.00000 0.00000 -0.00000 -0.00000 1.90272 A23 1.88349 0.00000 0.00000 0.00000 0.00000 1.88349 A24 1.89623 0.00000 0.00000 0.00000 0.00000 1.89623 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90749 -0.00000 0.00000 0.00000 0.00000 1.90749 A27 2.14424 -0.00000 0.00000 0.00000 0.00000 2.14424 A28 2.10457 0.00000 0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 -0.00000 0.00000 -0.00000 -0.00000 2.03435 A30 1.91942 0.00000 0.00000 -0.00000 -0.00000 1.91942 A31 1.92874 -0.00000 0.00000 0.00000 0.00000 1.92874 A32 1.92369 0.00000 0.00000 0.00000 0.00000 1.92369 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89485 -0.00000 0.00000 -0.00000 -0.00000 1.89485 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A38 2.17768 -0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04553 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2.11025 A59 2.25088 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A60 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08615 -0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A63 2.12607 0.00000 0.00000 -0.00000 -0.00000 2.12607 A64 2.08080 0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.07631 -0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 -0.00000 0.00000 -0.00000 -0.00000 2.00532 A67 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A68 2.15574 0.00000 0.00000 -0.00000 -0.00000 2.15574 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 0.00000 0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 0.00000 0.00000 0.00000 0.00000 2.10427 A75 2.09013 0.00000 0.00000 -0.00000 -0.00000 2.09013 A76 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A77 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A78 2.09068 0.00000 0.00000 -0.00000 -0.00000 2.09068 A79 2.10278 -0.00000 0.00000 -0.00000 -0.00000 2.10278 A80 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A81 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A82 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A83 2.09586 -0.00000 0.00000 -0.00000 -0.00000 2.09586 A84 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D1 0.00526 -0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12107 -0.00000 0.00000 -0.00000 -0.00000 -3.12107 D3 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D4 3.12494 -0.00000 0.00000 -0.00001 -0.00001 3.12494 D5 -2.84355 -0.00000 0.00000 0.00000 0.00000 -2.84354 D6 -0.75946 0.00000 0.00000 0.00000 0.00000 -0.75946 D7 1.35325 0.00000 0.00000 0.00000 0.00000 1.35326 D8 3.00371 0.00000 0.00000 -0.00000 -0.00000 3.00371 D9 0.01494 -0.00000 0.00000 0.00000 0.00000 0.01494 D10 -1.01660 0.00000 0.00000 -0.00000 -0.00000 -1.01661 D11 1.06004 0.00000 0.00000 -0.00000 -0.00000 1.06003 D12 3.12999 0.00000 0.00000 -0.00000 -0.00000 3.12998 D13 1.93670 0.00000 0.00000 -0.00000 -0.00000 1.93669 D14 -2.26985 -0.00000 0.00000 -0.00000 -0.00000 -2.26985 D15 -0.19990 -0.00000 0.00000 -0.00000 -0.00000 -0.19990 D16 -0.02238 0.00000 0.00000 -0.00000 -0.00000 -0.02238 D17 3.12538 -0.00000 0.00000 -0.00000 -0.00000 3.12538 D18 -2.99073 0.00000 0.00000 0.00000 0.00000 -2.99073 D19 0.15703 0.00000 0.00000 0.00000 0.00000 0.15703 D20 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D21 3.12162 0.00000 0.00000 0.00000 0.00000 3.12163 D22 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D23 -3.12624 0.00000 0.00000 0.00000 0.00000 -3.12623 D24 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D25 3.13091 0.00000 0.00000 -0.00000 -0.00000 3.13091 D26 0.01887 -0.00000 0.00000 -0.00000 -0.00000 0.01887 D27 -3.12921 0.00000 0.00000 -0.00000 -0.00000 -3.12921 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13961 -0.00000 0.00000 0.00000 0.00000 3.13961 D30 -0.91732 0.00000 0.00000 0.00000 0.00000 -0.91732 D31 1.23694 -0.00000 0.00000 0.00000 0.00000 1.23694 D32 -2.99583 0.00000 0.00000 0.00000 0.00000 -2.99583 D33 -2.98712 0.00000 0.00000 0.00000 0.00000 -2.98712 D34 -0.83286 -0.00000 0.00000 0.00000 0.00000 -0.83286 D35 1.21755 0.00000 0.00000 0.00000 0.00000 1.21756 D36 1.18781 0.00000 0.00000 0.00000 0.00000 1.18781 D37 -2.94111 -0.00000 0.00000 0.00000 0.00000 -2.94111 D38 -0.89070 0.00000 0.00000 0.00000 0.00000 -0.89070 D39 1.24339 -0.00000 0.00000 -0.00000 -0.00000 1.24339 D40 -0.83723 0.00000 0.00000 -0.00000 -0.00000 -0.83723 D41 -2.94613 -0.00000 0.00000 -0.00000 -0.00000 -2.94613 D42 -2.98317 -0.00000 0.00000 -0.00000 -0.00000 -2.98317 D43 1.21939 0.00000 0.00000 -0.00000 -0.00000 1.21939 D44 -0.88951 -0.00000 0.00000 -0.00000 -0.00000 -0.88951 D45 -0.88112 -0.00000 0.00000 -0.00000 -0.00000 -0.88112 D46 -2.96174 0.00000 0.00000 -0.00000 -0.00000 -2.96174 D47 1.21255 -0.00000 0.00000 -0.00000 -0.00000 1.21255 D48 -3.04563 -0.00000 0.00000 0.00000 0.00000 -3.04563 D49 0.08833 0.00000 0.00000 -0.00000 -0.00000 0.08833 D50 1.16823 0.00000 0.00000 0.00000 0.00000 1.16823 D51 -1.98101 0.00000 0.00000 0.00000 0.00000 -1.98101 D52 -0.94312 -0.00000 0.00000 0.00000 0.00000 -0.94312 D53 2.19084 -0.00000 0.00000 -0.00000 -0.00000 2.19084 D54 1.11654 0.00000 0.00000 -0.00000 -0.00000 1.11654 D55 -0.98093 0.00000 0.00000 -0.00000 -0.00000 -0.98094 D56 -3.07539 0.00000 0.00000 -0.00000 -0.00000 -3.07539 D57 -1.04883 -0.00000 0.00000 -0.00000 -0.00000 -1.04883 D58 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D59 1.04243 -0.00000 0.00000 -0.00000 -0.00000 1.04243 D60 -3.12007 0.00000 0.00000 -0.00000 -0.00000 -3.12007 D61 1.06564 0.00000 0.00000 -0.00000 -0.00000 1.06564 D62 -1.02881 0.00000 0.00000 -0.00000 -0.00000 -1.02882 D63 1.88619 0.00000 0.00000 0.00001 0.00001 1.88620 D64 -1.23838 0.00000 0.00000 0.00000 0.00000 -1.23837 D65 -2.23458 0.00000 0.00000 0.00001 0.00001 -2.23458 D66 0.92403 0.00000 0.00000 0.00000 0.00000 0.92404 D67 -0.14772 0.00000 0.00000 0.00001 0.00001 -0.14771 D68 3.01090 0.00000 0.00000 0.00000 0.00000 3.01090 D69 -0.00382 0.00000 0.00000 0.00000 0.00000 -0.00382 D70 3.12942 0.00000 0.00000 -0.00000 -0.00000 3.12942 D71 -3.13806 0.00000 0.00000 0.00000 0.00000 -3.13806 D72 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D73 -3.13185 -0.00000 0.00000 0.00000 0.00000 -3.13185 D74 0.01679 0.00000 0.00000 0.00000 0.00000 0.01679 D75 0.00257 -0.00000 0.00000 -0.00000 -0.00000 0.00257 D76 -3.13198 0.00000 0.00000 -0.00000 -0.00000 -3.13198 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D79 0.00318 0.00000 0.00000 -0.00000 -0.00000 0.00318 D80 -3.13574 0.00000 0.00000 -0.00000 -0.00000 -3.13574 D81 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D82 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D83 3.13550 -0.00000 0.00000 -0.00000 -0.00000 3.13550 D84 -0.00688 -0.00000 0.00000 0.00000 0.00000 -0.00688 D85 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.12485 0.00000 0.00000 0.00001 0.00001 -3.12485 D87 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D88 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D89 -2.95864 0.00000 0.00000 0.00006 0.00006 -2.95858 D90 0.18577 0.00000 0.00000 0.00006 0.00006 0.18582 D91 0.19997 0.00000 0.00000 0.00006 0.00006 0.20003 D92 -2.93882 0.00000 0.00000 0.00006 0.00006 -2.93876 D93 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D94 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D95 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00291 0.00000 0.00000 0.00000 0.00000 -0.00291 D99 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D100 3.13945 -0.00000 0.00000 0.00000 0.00000 3.13945 D101 -3.12983 0.00000 0.00000 0.00000 0.00000 -3.12983 D102 0.02595 0.00000 0.00000 0.00001 0.00001 0.02596 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D104 -3.11844 0.00000 0.00000 0.00001 0.00001 -3.11844 D105 3.13140 -0.00000 0.00000 -0.00000 -0.00000 3.13140 D106 -0.00692 0.00000 0.00000 -0.00000 -0.00000 -0.00692 D107 -0.00746 -0.00000 0.00000 -0.00000 -0.00000 -0.00746 D108 3.13740 0.00000 0.00000 -0.00000 -0.00000 3.13740 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13922 D111 3.12324 0.00000 0.00000 -0.00000 -0.00000 3.12324 D112 -0.01164 -0.00000 0.00000 -0.00000 -0.00000 -0.01164 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13818 D115 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00008 D117 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D118 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D119 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D120 -0.00560 -0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.172340D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664384 2.622774 2 9 0 -3.555854 -0.969127 1.768340 3 9 0 -6.961812 -0.892990 -1.449284 4 8 0 -0.770954 0.251587 -1.224665 5 7 0 -2.109161 1.983785 0.749135 6 7 0 1.548944 -1.080077 0.259552 7 7 0 -1.832913 2.689716 -0.368503 8 7 0 -3.694810 3.487537 0.625633 9 7 0 8.590529 0.980004 -1.725802 10 6 0 -1.492861 -0.226086 -0.115076 11 6 0 -0.877929 -1.596629 0.293748 12 6 0 -1.355129 0.789133 1.047526 13 6 0 -2.971501 -0.419452 -0.464912 14 6 0 -0.803468 -2.546286 -0.903087 15 6 0 0.481907 -1.425984 0.908983 16 6 0 -3.932428 -0.776907 0.480847 17 6 0 -3.422347 -0.231633 -1.772447 18 6 0 2.645810 -0.977207 1.082637 19 6 0 -5.275403 -0.941796 0.182411 20 6 0 -4.759811 -0.387379 -2.124194 21 6 0 -3.227284 2.461614 1.316797 22 6 0 2.399121 -1.256199 2.404364 23 6 0 -5.667104 -0.739849 -1.134728 24 6 0 3.931034 -0.573823 0.499593 25 6 0 -2.812039 3.580254 -0.395628 26 6 0 5.129834 -0.655505 1.223743 27 6 0 3.964119 -0.089695 -0.816929 28 6 0 6.329472 -0.255704 0.656718 29 6 0 5.158982 0.311326 -1.394547 30 6 0 6.349580 0.232050 -0.658454 31 6 0 7.584880 0.644227 -1.247510 32 1 0 -1.542632 -2.019848 1.054492 33 1 0 -0.300451 1.052197 1.158486 34 1 0 -1.726037 0.385133 1.988278 35 1 0 -0.126065 -2.143103 -1.657131 36 1 0 -1.792348 -2.676711 -1.350642 37 1 0 -0.432892 -3.524759 -0.586502 38 1 0 -0.969624 1.204757 -1.298567 39 1 0 -2.689633 0.037783 -2.525142 40 1 0 -5.988799 -1.215296 0.951096 41 1 0 -5.101277 -0.239693 -3.142956 42 1 0 -3.649761 2.040212 2.217948 43 1 0 3.081135 -1.233095 3.242844 44 1 0 -2.880750 4.322620 -1.178493 45 1 0 5.131373 -1.047087 2.236254 46 1 0 3.035135 -0.032045 -1.374354 47 1 0 7.254511 -0.322930 1.220341 48 1 0 5.179371 0.688158 -2.412212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443494 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558925 4.266601 6.299780 0.000000 5 N 4.998837 3.442585 6.054511 2.947404 0.000000 6 N 2.562470 5.324257 8.682631 3.059110 4.796736 7 N 5.879784 4.574031 6.348974 2.793786 1.350469 8 N 7.090679 4.602927 5.845305 4.737500 2.188791 9 N 9.348450 12.788384 15.667159 9.403143 11.027976 10 C 3.819708 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120812 6.367645 2.394353 3.813486 12 C 3.595585 2.907618 6.363842 2.406878 1.443882 13 C 4.992524 2.372978 4.137125 2.422793 2.827205 14 C 3.952139 4.147238 6.399759 2.816481 4.995620 15 C 1.750776 4.153399 7.826523 2.989375 4.285523 16 C 5.224042 1.355136 3.593891 3.736507 3.319292 17 C 6.226583 3.619240 3.615195 2.750173 3.604292 18 C 2.538183 6.239462 9.936001 4.302076 5.611457 19 C 6.539889 2.339395 2.347080 4.867657 4.348021 20 C 7.383138 4.115795 2.357955 4.138648 4.572131 21 C 5.877053 3.475893 5.731603 4.168549 1.341924 22 C 1.713894 5.995720 10.129638 5.049024 5.793261 23 C 7.492605 3.596909 1.341143 4.996330 4.860667 24 C 3.977811 7.603912 11.070414 5.075732 6.564113 25 C 7.021218 5.092434 6.191988 3.991660 2.086440 26 C 4.708228 8.708393 12.385853 6.452659 7.719724 27 C 4.964737 8.000438 10.973656 4.764834 6.605801 28 C 6.082118 9.973181 13.472179 7.362948 8.731230 29 C 6.284173 9.359048 12.180600 5.932670 7.760051 30 C 6.762408 10.268874 13.382238 7.143038 8.752153 31 C 8.187731 11.653935 14.629080 8.365085 9.987764 32 H 2.799489 2.380474 6.075048 3.308997 4.055031 33 H 3.259626 3.880118 7.413362 2.557686 2.075296 34 H 3.275452 2.287056 6.392478 3.354552 2.058628 35 H 4.394586 4.987537 6.952224 2.517430 5.172426 36 H 4.823997 3.969111 5.469438 3.103876 5.121490 37 H 3.893220 4.672197 7.092066 3.844780 5.910826 38 H 5.153865 4.562924 6.350556 0.976454 2.469517 39 H 6.420449 4.494241 4.502813 2.327720 3.852891 40 H 6.956524 2.578315 2.610069 5.840512 5.032544 41 H 8.336567 5.200119 2.599406 4.761606 5.389340 42 H 5.765106 3.044189 5.746472 4.830972 2.129330 43 H 2.451461 6.803930 11.090199 6.082886 6.595913 44 H 7.966710 6.094438 6.628045 4.585486 3.127499 45 H 4.442547 8.700169 12.643261 6.964336 7.988932 46 H 4.885517 7.361779 10.034231 3.819577 5.919169 47 H 6.788877 10.843517 14.476039 8.409294 9.655119 48 H 7.107342 9.824854 12.281513 6.083357 8.049563 6 7 8 9 10 6 N 0.000000 7 N 5.103210 0.000000 8 N 6.963768 2.256432 0.000000 9 N 7.600624 10.649579 12.757215 0.000000 10 C 3.181544 2.946483 4.380436 10.282210 0.000000 11 C 2.481472 4.441095 5.821831 10.018449 1.556814 12 C 3.542384 2.417774 3.596316 10.326853 1.549607 13 C 4.625548 3.312492 4.120319 11.714472 1.531715 14 C 3.005884 5.362952 6.863225 10.067709 2.545497 15 C 1.296140 4.891763 6.455071 8.858929 2.527481 16 C 5.494208 4.140873 4.273512 12.836685 2.570995 17 C 5.437151 3.609937 4.433650 12.073916 2.543586 18 C 1.375197 5.967503 7.768285 6.859861 4.373477 19 C 6.826183 5.034096 4.723739 14.127939 3.861135 20 C 6.779562 4.595399 4.869368 13.426095 3.838689 21 C 6.039346 2.199213 1.322424 12.292815 3.504599 22 C 2.313880 6.416319 7.924828 7.771256 4.749340 23 C 7.357385 5.200965 4.985941 14.373147 4.327580 24 C 2.447094 6.680371 8.640835 5.392370 5.469678 25 C 6.416082 1.323813 1.353091 11.770693 4.038212 26 C 3.732653 7.887052 9.767132 4.832299 6.770297 27 C 2.823604 6.444517 8.575359 4.834664 5.503620 28 C 4.867318 8.737912 10.700423 3.509381 7.860371 29 C 4.207662 7.456279 9.620763 3.511748 6.795062 30 C 5.060684 8.548532 10.636581 2.592396 7.874582 31 C 6.455771 9.677371 11.782380 1.163117 9.189409 32 H 3.327603 4.928404 5.928497 10.927493 2.141950 33 H 2.962252 2.713228 4.211471 9.347399 2.162824 34 H 3.982566 3.298021 3.918900 10.980883 2.202739 35 H 2.758505 5.284887 7.046351 9.259456 2.814431 36 H 4.038092 5.455711 6.747072 11.014374 2.760775 37 H 3.258826 6.373954 7.828261 10.149533 3.496716 38 H 3.740506 1.953302 4.042310 9.572334 1.929180 39 H 5.193232 3.523891 4.778971 11.347633 2.703758 40 H 7.570606 5.853362 5.242609 14.984723 4.725327 41 H 7.517229 5.192420 5.483854 13.818883 4.710510 42 H 6.371660 3.226844 2.152265 12.903562 3.902733 43 H 3.357239 7.251079 8.663001 7.742007 5.762910 44 H 7.132973 2.102480 2.148238 11.960890 4.873173 45 H 4.091728 8.321643 10.052782 5.636732 7.076954 46 H 2.444746 5.667241 7.853634 5.657752 4.703848 47 H 5.835228 9.704728 11.608660 3.487455 8.849251 48 H 4.842002 7.573315 9.788570 3.491752 7.115571 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529642 3.903106 3.068515 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482293 17 C 3.550555 3.642472 1.395775 3.601657 4.884644 18 C 3.663709 4.373637 5.853220 4.278157 2.216762 19 C 4.447357 4.371851 2.449456 4.873489 5.823140 20 C 4.730512 4.799567 2.439733 4.669543 6.144467 21 C 4.799525 2.524810 3.397124 5.990145 5.388676 22 C 3.912754 4.485396 6.146256 4.781227 2.437355 23 C 5.070584 5.068840 2.795994 5.193441 6.515971 24 C 4.920836 5.486474 6.971305 5.317296 3.576346 25 C 5.569213 3.463472 4.003483 6.467330 6.133066 26 C 6.151732 6.646260 8.278822 6.580466 4.721857 27 C 5.191327 5.704641 6.952373 5.363968 4.109774 28 C 7.340058 7.765147 9.369790 7.652359 5.968853 29 C 6.552474 6.973210 8.216022 6.630105 5.495409 30 C 7.515826 7.910958 9.345827 7.677571 6.295675 31 C 8.889097 9.231031 10.638658 8.981224 7.706391 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741916 1.088946 2.866475 4.219519 3.052874 35 H 2.160986 4.174179 3.533959 1.090877 2.732916 36 H 2.169506 4.237268 2.696319 1.093251 3.441287 37 H 2.165775 4.704278 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709344 3.775491 3.728407 39 H 3.728232 3.887079 2.129099 3.586934 4.898418 40 H 5.167061 5.049547 3.426738 5.665437 6.474272 41 H 5.611495 5.714214 3.426394 5.367359 6.999817 42 H 4.961070 2.863639 3.702394 6.235239 5.549648 43 H 4.950102 5.346893 7.144499 5.831240 3.498585 44 H 6.419992 4.446146 4.796320 7.181422 6.979360 45 H 6.339324 6.845399 8.564274 6.879346 4.850025 46 H 4.532389 5.080773 6.087434 4.612849 3.698062 47 H 8.283566 8.682883 10.364397 8.624575 6.868904 48 H 7.016648 7.394570 8.453135 6.966595 6.129119 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785609 7.972282 0.000000 20 C 2.760894 1.391686 8.091655 2.427681 0.000000 21 C 3.418195 4.103056 6.809813 4.130959 4.722903 22 C 6.634617 7.237747 1.373191 7.995889 8.515456 23 C 2.370772 2.388284 8.606834 1.388908 1.387969 24 C 7.866106 7.703991 1.467808 9.219245 9.080187 25 C 4.583484 4.098608 7.262495 5.181816 4.745931 26 C 9.093471 9.071749 2.508740 10.461132 10.444407 27 C 8.031932 7.449366 2.476685 9.332391 8.826353 28 C 10.276632 10.049846 3.777742 11.634810 11.433416 29 C 9.346394 8.606789 3.756700 10.627017 9.970106 30 C 10.394022 9.846144 4.267507 11.714316 11.222774 31 C 11.732656 11.054490 5.696757 13.036373 12.418703 32 H 2.754105 3.837007 4.316357 3.981997 4.808247 33 H 4.122629 4.470439 3.578364 5.447832 5.721386 34 H 2.913906 4.171442 4.667890 4.197606 5.168461 35 H 4.574477 3.812150 4.068038 5.598458 4.977180 36 H 3.397580 2.968707 5.339139 4.182326 3.826913 37 H 4.575661 4.603041 4.330641 5.541917 5.561464 38 H 3.983906 2.881602 4.847934 5.033956 4.193098 39 H 3.353242 1.084438 6.520217 3.869965 2.151084 40 H 2.154525 3.869361 8.638892 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321683 4.597418 7.073045 3.959608 5.097019 43 H 7.551609 8.273533 2.218440 8.904091 9.539432 44 H 5.464852 4.624644 7.983968 5.941422 5.158421 45 H 9.236175 9.481603 2.741120 10.608032 10.829785 46 H 7.248691 6.472820 2.661148 8.503894 7.838986 47 H 11.220542 11.088753 4.656948 12.588052 12.471328 48 H 9.671664 8.674380 4.626699 10.894545 10.001353 21 22 23 24 25 21 C 0.000000 22 C 6.830912 0.000000 23 C 4.712967 8.823592 0.000000 24 C 7.818134 2.537823 9.737701 0.000000 25 C 2.087147 7.641166 5.230769 7.970370 0.000000 26 C 8.920006 3.035044 11.051849 1.402920 9.145346 27 C 7.923273 3.766521 9.658372 1.403105 7.717664 28 C 9.957465 4.416211 12.139255 2.424540 9.969414 29 C 9.072187 4.950323 10.880101 2.424688 8.672998 30 C 10.029402 5.215541 12.065327 2.799977 9.757808 31 C 11.259727 6.621171 13.324544 4.229256 10.837060 32 H 4.794826 4.235886 4.841730 5.688578 5.922447 33 H 3.252364 3.764119 6.105016 4.580780 3.887726 34 H 2.648850 4.459150 5.152743 5.927751 4.131732 35 H 6.298034 4.864042 5.739786 4.855322 6.446911 36 H 5.964617 5.803992 4.337256 6.372017 6.411039 37 H 6.875161 4.702333 5.954264 5.378799 7.495197 38 H 3.676527 5.578211 5.086713 5.514814 3.138913 39 H 4.574333 7.202071 3.376877 7.304540 4.135083 40 H 4.612956 8.512981 2.163377 9.950800 5.907856 41 H 5.540605 9.384135 2.145529 9.744867 5.232630 42 H 1.080805 6.891303 4.799880 8.200877 3.147107 43 H 7.560204 1.081076 9.794800 2.946590 8.434234 44 H 3.132076 8.475678 5.778778 8.555205 1.081067 45 H 9.111725 2.745395 11.316582 2.163512 9.562263 46 H 7.257998 4.022658 8.734264 2.146587 6.942338 47 H 10.845784 5.084065 13.141093 3.409975 10.917034 48 H 9.366029 5.891496 11.014408 3.410213 8.734613 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812626 6.127970 8.077156 7.506250 8.384047 33 H 5.692846 4.836605 6.776301 6.072255 6.942394 34 H 6.976417 6.361802 8.189929 7.671534 8.499660 35 H 6.175504 4.653174 7.112674 5.833086 6.969411 36 H 7.656979 6.333594 8.709462 7.566457 8.673581 37 H 6.515636 5.584484 7.613270 6.829168 7.753755 38 H 6.857551 5.123417 7.696291 6.194130 7.411252 39 H 8.699359 6.870710 9.568418 7.934344 9.231990 40 H 11.136054 10.171208 12.359096 11.493721 12.526814 41 H 11.131782 9.360251 12.045737 10.422737 11.726782 42 H 9.237783 8.468658 10.358270 9.676421 10.560775 43 H 2.933862 4.309150 4.265563 5.311128 5.296178 44 H 9.732519 8.151779 10.447834 8.987461 10.109511 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254314 3.315311 0.000000 34 H 9.860559 2.586412 1.779276 0.000000 35 H 8.209487 3.061822 4.262400 4.716025 0.000000 36 H 9.948450 2.505692 4.735634 4.530747 1.776280 37 H 9.061018 2.487798 4.900107 4.856848 1.774644 38 H 8.573001 4.032778 2.551113 3.470921 3.471070 39 H 10.371390 4.285235 4.506256 4.628189 3.475858 40 H 13.875750 4.519557 6.127139 4.669932 6.483465 41 H 12.857395 5.783724 6.574139 6.173509 5.530224 42 H 11.839567 4.719927 3.649180 2.548088 6.703193 43 H 6.631088 5.175624 4.582819 5.225083 5.926550 44 H 11.093455 6.855923 4.776514 5.183205 7.044357 45 H 4.584413 6.847275 5.922271 7.009766 6.633276 46 H 4.601479 5.550370 4.326314 5.843808 3.811787 47 H 2.671109 8.960847 7.679340 9.041091 8.128086 48 H 2.673001 8.033471 6.550638 8.193949 6.060845 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968044 4.812841 0.000000 39 H 3.090801 4.641434 2.413450 0.000000 40 H 5.004391 6.210147 6.009139 4.953679 0.000000 41 H 4.483353 6.254673 4.749606 2.504938 4.301250 42 H 6.199531 7.012995 4.499666 5.237220 4.204087 43 H 6.850910 5.680140 6.555622 8.257515 9.355005 44 H 7.085541 8.241591 3.658947 4.495533 6.698032 45 H 7.966141 6.713260 7.401887 9.220410 11.195452 46 H 5.504490 4.984674 4.192079 5.839705 9.393571 47 H 9.695148 8.521300 8.735853 10.632251 13.276071 48 H 7.813715 7.251164 6.270345 7.896642 11.817910 41 42 43 44 45 41 H 0.000000 42 H 6.003678 0.000000 43 H 10.426751 7.554464 0.000000 44 H 5.441007 4.163721 9.271368 0.000000 45 H 11.588568 9.308065 2.291571 10.231734 0.000000 46 H 8.329002 7.866812 4.771074 7.348413 4.296628 47 H 13.103846 11.201912 4.726096 11.404344 2.462559 48 H 10.348266 10.060816 6.330361 8.927314 4.962018 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864659 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3650460295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3107021066 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 213. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3488 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 213. Iteration 1 A^-1*A deviation from orthogonality is 3.83D-15 for 809 242. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000298 -0.000000805 -0.000000625 2 9 0.000000235 -0.000000272 0.000000255 3 9 -0.000000290 0.000000900 0.000000895 4 8 -0.000000099 0.000000387 0.000000245 5 7 0.000000240 -0.000000114 0.000000955 6 7 0.000000020 -0.000000131 -0.000000544 7 7 0.000000237 0.000000236 0.000001038 8 7 0.000000456 0.000000066 0.000001609 9 7 -0.000000189 -0.000000119 -0.000001100 10 6 -0.000000027 0.000000071 0.000000191 11 6 -0.000000146 0.000000089 -0.000000315 12 6 0.000000254 -0.000000212 0.000000476 13 6 -0.000000123 0.000000356 0.000000329 14 6 -0.000000286 0.000000268 -0.000000630 15 6 0.000000064 -0.000000361 -0.000000401 16 6 0.000000020 0.000000120 0.000000460 17 6 -0.000000247 0.000000729 0.000000583 18 6 0.000000037 -0.000000503 -0.000000765 19 6 0.000000062 0.000000308 0.000000676 20 6 -0.000000369 0.000000933 0.000000674 21 6 0.000000362 -0.000000111 0.000001205 22 6 0.000000357 -0.000000903 -0.000000718 23 6 -0.000000268 0.000000724 0.000000644 24 6 0.000000016 -0.000000462 -0.000000765 25 6 0.000000020 0.000000294 0.000001603 26 6 0.000000230 -0.000000696 -0.000000982 27 6 -0.000000134 -0.000000081 -0.000000725 28 6 0.000000108 -0.000000647 -0.000001067 29 6 -0.000000157 0.000000012 -0.000000716 30 6 -0.000000066 -0.000000263 -0.000000957 31 6 -0.000000159 -0.000000213 -0.000001006 32 1 0.000000044 -0.000000207 -0.000000319 33 1 0.000000296 -0.000000343 0.000000381 34 1 0.000000356 -0.000000452 0.000000386 35 1 -0.000000419 0.000000465 -0.000000570 36 1 -0.000000396 0.000000505 -0.000000467 37 1 -0.000000340 0.000000182 -0.000000915 38 1 -0.000000162 0.000000435 0.000000494 39 1 -0.000000397 0.000000911 0.000000458 40 1 0.000000054 0.000000138 0.000000619 41 1 -0.000000520 0.000001256 0.000000764 42 1 0.000000524 -0.000000395 0.000001193 43 1 0.000000439 -0.000001194 -0.000000809 44 1 0.000000167 0.000000500 0.000001726 45 1 0.000000292 -0.000000990 -0.000001107 46 1 -0.000000219 0.000000157 -0.000000466 47 1 0.000000160 -0.000000870 -0.000001262 48 1 -0.000000335 0.000000301 -0.000000628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001726 RMS 0.000000589 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 0.000000028 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 76 DE= -9.09D-13 DEPred=-1.17D-11 R= 7.76D-02 Trust test= 7.76D-02 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00128 0.00325 0.00369 0.00474 0.00546 Eigenvalues --- 0.00830 0.01007 0.01334 0.01412 0.01522 Eigenvalues --- 0.01813 0.01862 0.01911 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02164 0.02172 Eigenvalues --- 0.02177 0.02196 0.02201 0.02213 0.02223 Eigenvalues --- 0.02241 0.02244 0.02255 0.02264 0.02439 Eigenvalues --- 0.02481 0.02505 0.02577 0.02815 0.04005 Eigenvalues --- 0.04775 0.04985 0.05088 0.05508 0.05649 Eigenvalues --- 0.05691 0.05701 0.05943 0.06598 0.06740 Eigenvalues --- 0.07453 0.07999 0.08342 0.09212 0.12520 Eigenvalues --- 0.14611 0.15224 0.15855 0.15936 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16014 Eigenvalues --- 0.16031 0.16084 0.16241 0.16641 0.17087 Eigenvalues --- 0.17378 0.19536 0.20373 0.21840 0.22263 Eigenvalues --- 0.22686 0.22850 0.23396 0.23909 0.24080 Eigenvalues --- 0.24574 0.24723 0.24839 0.24997 0.25030 Eigenvalues --- 0.25191 0.25704 0.25869 0.26466 0.27386 Eigenvalues --- 0.28296 0.29082 0.29594 0.31702 0.31988 Eigenvalues --- 0.32871 0.33541 0.34242 0.34419 0.34453 Eigenvalues --- 0.34478 0.34644 0.34768 0.35080 0.35326 Eigenvalues --- 0.35347 0.35374 0.35445 0.35485 0.35545 Eigenvalues --- 0.35690 0.35899 0.35976 0.36087 0.36211 Eigenvalues --- 0.37225 0.41131 0.41845 0.42332 0.42814 Eigenvalues --- 0.42949 0.44758 0.45049 0.45401 0.46042 Eigenvalues --- 0.46498 0.46678 0.47040 0.47472 0.47769 Eigenvalues --- 0.48686 0.49158 0.49734 0.50242 0.52573 Eigenvalues --- 0.52828 0.53976 0.55249 0.56308 0.60699 Eigenvalues --- 0.64523 0.66218 1.26249 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.72603587D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.44122 0.55878 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001942 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 -0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 0.00000 -0.00000 0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 -0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 0.00000 -0.00000 0.00000 -0.00000 2.53439 R5 2.65942 0.00000 -0.00000 0.00000 -0.00000 2.65942 R6 1.84523 0.00000 -0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 -0.00000 0.00000 0.00000 2.55202 R8 2.72854 -0.00000 -0.00000 0.00000 0.00000 2.72854 R9 2.53587 0.00000 0.00000 -0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 0.00000 2.59875 R12 2.50164 0.00000 -0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 -0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 -0.00000 0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 -0.00000 -0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 0.00000 0.00000 -0.00000 0.00000 2.06479 R23 2.05781 -0.00000 -0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 -0.00000 -0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 -0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 -0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59495 0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 -0.00000 -0.00000 -0.00000 -0.00000 2.62288 R37 2.04953 0.00000 -0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 -0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 0.00000 -0.00000 0.00000 -0.00000 2.04294 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 -0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 -0.00000 -0.00000 0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 -0.00000 0.00000 2.61995 R46 2.05021 -0.00000 -0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 -0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 -0.00000 0.00000 1.56047 A2 1.86151 -0.00000 -0.00000 0.00000 -0.00000 1.86151 A3 2.09059 0.00000 0.00000 0.00000 0.00000 2.09060 A4 1.91176 -0.00000 0.00000 -0.00000 0.00000 1.91176 A5 2.26832 -0.00000 -0.00000 0.00000 -0.00000 2.26832 A6 1.95702 -0.00000 0.00000 -0.00000 0.00000 1.95702 A7 1.78985 -0.00000 -0.00000 0.00000 -0.00000 1.78985 A8 1.78952 -0.00000 -0.00000 0.00000 -0.00000 1.78952 A9 1.87889 0.00000 -0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 0.00000 -0.00000 -0.00000 -0.00000 1.90030 A11 1.93689 -0.00000 0.00000 0.00000 0.00000 1.93689 A12 1.92264 -0.00000 -0.00000 0.00000 -0.00000 1.92264 A13 1.90726 0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 0.00000 -0.00000 0.00000 0.00000 1.91757 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.94453 -0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 -0.00000 -0.00000 0.00000 0.00000 1.85756 A18 1.92505 -0.00000 -0.00000 -0.00000 -0.00000 1.92505 A19 1.91038 -0.00000 -0.00000 -0.00000 -0.00000 1.91038 A20 1.88471 0.00000 -0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 0.00000 0.00000 0.00000 0.00000 1.91835 A22 1.90272 0.00000 0.00000 -0.00000 0.00000 1.90272 A23 1.88349 -0.00000 -0.00000 -0.00000 -0.00000 1.88349 A24 1.89623 -0.00000 -0.00000 0.00000 -0.00000 1.89623 A25 1.95500 -0.00000 -0.00000 -0.00000 -0.00000 1.95500 A26 1.90749 0.00000 -0.00000 0.00000 0.00000 1.90749 A27 2.14424 -0.00000 -0.00000 -0.00000 -0.00000 2.14424 A28 2.10457 0.00000 0.00000 0.00000 0.00000 2.10457 A29 2.03435 0.00000 0.00000 0.00000 0.00000 2.03435 A30 1.91942 0.00000 0.00000 0.00000 0.00000 1.91942 A31 1.92874 0.00000 -0.00000 -0.00000 -0.00000 1.92874 A32 1.92369 -0.00000 -0.00000 -0.00000 -0.00000 1.92369 A33 1.89949 -0.00000 -0.00000 0.00000 -0.00000 1.89949 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89485 0.00000 0.00000 -0.00000 0.00000 1.89485 A36 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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=-1.275116D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664387 2.622770 2 9 0 -3.555854 -0.969134 1.768336 3 9 0 -6.961811 -0.892987 -1.449289 4 8 0 -0.770954 0.251595 -1.224662 5 7 0 -2.109164 1.983784 0.749144 6 7 0 1.548945 -1.080075 0.259550 7 7 0 -1.832919 2.689718 -0.368493 8 7 0 -3.694814 3.487535 0.625650 9 7 0 8.590533 0.979991 -1.725807 10 6 0 -1.492861 -0.226083 -0.115076 11 6 0 -0.877928 -1.596627 0.293743 12 6 0 -1.355131 0.789131 1.047530 13 6 0 -2.971501 -0.419449 -0.464913 14 6 0 -0.803466 -2.546280 -0.903095 15 6 0 0.481908 -1.425983 0.908980 16 6 0 -3.932428 -0.776909 0.480844 17 6 0 -3.422347 -0.231626 -1.772448 18 6 0 2.645811 -0.977206 1.082636 19 6 0 -5.275403 -0.941798 0.182406 20 6 0 -4.759810 -0.387371 -2.124196 21 6 0 -3.227286 2.461610 1.316810 22 6 0 2.399120 -1.256202 2.404362 23 6 0 -5.667103 -0.739846 -1.134732 24 6 0 3.931035 -0.573823 0.499593 25 6 0 -2.812046 3.580255 -0.395613 26 6 0 5.129830 -0.655471 1.223755 27 6 0 3.964126 -0.089731 -0.816943 28 6 0 6.329468 -0.255673 0.656729 29 6 0 5.158990 0.311287 -1.394562 30 6 0 6.349583 0.232043 -0.658457 31 6 0 7.584883 0.644218 -1.247514 32 1 0 -1.542631 -2.019849 1.054485 33 1 0 -0.300453 1.052196 1.158491 34 1 0 -1.726038 0.385127 1.988281 35 1 0 -0.126062 -2.143095 -1.657137 36 1 0 -1.792345 -2.676704 -1.350651 37 1 0 -0.432890 -3.524754 -0.586512 38 1 0 -0.969627 1.204764 -1.298562 39 1 0 -2.689632 0.037794 -2.525142 40 1 0 -5.988799 -1.215301 0.951090 41 1 0 -5.101275 -0.239682 -3.142958 42 1 0 -3.649761 2.040206 2.217960 43 1 0 3.081134 -1.233103 3.242842 44 1 0 -2.880759 4.322624 -1.178475 45 1 0 5.131365 -1.047021 2.236278 46 1 0 3.035146 -0.032106 -1.374377 47 1 0 7.254504 -0.322873 1.220362 48 1 0 5.179383 0.688091 -2.412238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443493 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558923 4.266601 6.299780 0.000000 5 N 4.998835 3.442584 6.054510 2.947405 0.000000 6 N 2.562469 5.324257 8.682631 3.059111 4.796738 7 N 5.879783 4.574029 6.348970 2.793786 1.350469 8 N 7.090676 4.602927 5.845306 4.737502 2.188791 9 N 9.348451 12.788387 15.667160 9.403145 11.027987 10 C 3.819707 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367645 2.394352 3.813486 12 C 3.595583 2.907618 6.363842 2.406878 1.443882 13 C 4.992524 2.372978 4.137125 2.422793 2.827205 14 C 3.952139 4.147237 6.399759 2.816481 4.995620 15 C 1.750776 4.153399 7.826523 2.989374 4.285523 16 C 5.224041 1.355136 3.593891 3.736507 3.319292 17 C 6.226582 3.619240 3.615195 2.750174 3.604292 18 C 2.538183 6.239463 9.936001 4.302076 5.611458 19 C 6.539888 2.339395 2.347080 4.867657 4.348021 20 C 7.383137 4.115795 2.357955 4.138648 4.572131 21 C 5.877050 3.475894 5.731605 4.168551 1.341924 22 C 1.713894 5.995719 10.129638 5.049023 5.793261 23 C 7.492605 3.596909 1.341143 4.996330 4.860666 24 C 3.977812 7.603913 11.070415 5.075733 6.564117 25 C 7.021217 5.092432 6.191985 3.991661 2.086440 26 C 4.708228 8.708390 12.385852 6.452655 7.719712 27 C 4.964739 8.000445 10.973659 4.764843 6.605827 28 C 6.082118 9.973179 13.472178 7.362944 8.731221 29 C 6.284174 9.359055 12.180602 5.932677 7.760076 30 C 6.762409 10.268877 13.382239 7.143040 8.752162 31 C 8.187732 11.653938 14.629081 8.365088 9.987774 32 H 2.799489 2.380473 6.075048 3.308996 4.055030 33 H 3.259624 3.880118 7.413362 2.557685 2.075297 34 H 3.275450 2.287056 6.392478 3.354552 2.058628 35 H 4.394586 4.987537 6.952225 2.517431 5.172427 36 H 4.823998 3.969111 5.469438 3.103876 5.121489 37 H 3.893221 4.672196 7.092065 3.844780 5.910826 38 H 5.153865 4.562923 6.350554 0.976455 2.469518 39 H 6.420448 4.494241 4.502813 2.327720 3.852891 40 H 6.956524 2.578315 2.610068 5.840512 5.032543 41 H 8.336567 5.200119 2.599406 4.761606 5.389340 42 H 5.765102 3.044192 5.746478 4.830974 2.129330 43 H 2.451460 6.803930 11.090199 6.082886 6.595914 44 H 7.966708 6.094436 6.628040 4.585487 3.127499 45 H 4.442547 8.700162 12.643260 6.964329 7.988905 46 H 4.885519 7.361790 10.034235 3.819594 5.919213 47 H 6.788877 10.843512 14.476037 8.409288 9.655101 48 H 7.107344 9.824864 12.281517 6.083369 8.049601 6 7 8 9 10 6 N 0.000000 7 N 5.103213 0.000000 8 N 6.963770 2.256432 0.000000 9 N 7.600624 10.649592 12.757228 0.000000 10 C 3.181545 2.946482 4.380437 10.282213 0.000000 11 C 2.481472 4.441095 5.821831 10.018448 1.556813 12 C 3.542386 2.417774 3.596316 10.326860 1.549607 13 C 4.625549 3.312490 4.120320 11.714474 1.531716 14 C 3.005883 5.362952 6.863227 10.067704 2.545497 15 C 1.296140 4.891764 6.455071 8.858929 2.527481 16 C 5.494208 4.140871 4.273512 12.836687 2.570995 17 C 5.437152 3.609934 4.433652 12.073917 2.543586 18 C 1.375198 5.967506 7.768286 6.859861 4.373477 19 C 6.826184 5.034093 4.723739 14.127941 3.861135 20 C 6.779562 4.595396 4.869370 13.426096 3.838689 21 C 6.039347 2.199213 1.322424 12.292826 3.504600 22 C 2.313879 6.416320 7.924827 7.771258 4.749340 23 C 7.357386 5.200961 4.985942 14.373148 4.327580 24 C 2.447093 6.680377 8.640839 5.392371 5.469679 25 C 6.416085 1.323813 1.353091 11.770709 4.038212 26 C 3.732656 7.887041 9.767116 4.832299 6.770293 27 C 2.823601 6.444547 8.575388 4.834664 5.503628 28 C 4.867319 8.737905 10.700412 3.509382 7.860369 29 C 4.207660 7.456309 9.620793 3.511748 6.795069 30 C 5.060684 8.548543 10.636591 2.592396 7.874584 31 C 6.455771 9.677383 11.782392 1.163117 9.189411 32 H 3.327603 4.928403 5.928497 10.927492 2.141950 33 H 2.962254 2.713229 4.211471 9.347407 2.162824 34 H 3.982567 3.298021 3.918900 10.980890 2.202739 35 H 2.758505 5.284888 7.046353 9.259450 2.814431 36 H 4.038092 5.455709 6.747073 11.014368 2.760775 37 H 3.258826 6.373953 7.828262 10.149526 3.496716 38 H 3.740509 1.953303 4.042312 9.572341 1.929180 39 H 5.193233 3.523889 4.778974 11.347633 2.703758 40 H 7.570607 5.853359 5.242609 14.984725 4.725327 41 H 7.517230 5.192417 5.483857 13.818883 4.710510 42 H 6.371661 3.226844 2.152265 12.903571 3.902735 43 H 3.357239 7.251081 8.663001 7.742011 5.762910 44 H 7.132976 2.102480 2.148238 11.960907 4.873173 45 H 4.091734 8.321617 10.052749 5.636731 7.076947 46 H 2.444740 5.667291 7.853684 5.657752 4.703862 47 H 5.835231 9.704711 11.608637 3.487455 8.849246 48 H 4.841998 7.573360 9.788617 3.491752 7.115582 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529642 3.903106 3.068516 0.000000 15 C 1.502261 2.881083 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482293 17 C 3.550555 3.642472 1.395775 3.601657 4.884644 18 C 3.663710 4.373638 5.853221 4.278157 2.216762 19 C 4.447357 4.371851 2.449456 4.873489 5.823140 20 C 4.730512 4.799567 2.439733 4.669543 6.144467 21 C 4.799525 2.524810 3.397126 5.990146 5.388676 22 C 3.912754 4.485396 6.146256 4.781227 2.437355 23 C 5.070583 5.068840 2.795994 5.193441 6.515971 24 C 4.920836 5.486476 6.971306 5.317294 3.576347 25 C 5.569213 3.463472 4.003481 6.467330 6.133067 26 C 6.151735 6.646250 8.278820 6.580475 4.721859 27 C 5.191324 5.704660 6.952378 5.363953 4.109772 28 C 7.340060 7.765140 9.369788 7.652364 5.968854 29 C 6.552472 6.973228 8.216027 6.630091 5.495408 30 C 7.515826 7.910964 9.345828 7.677567 6.295675 31 C 8.889096 9.231038 10.638660 8.981219 7.706391 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177582 2.610693 34 H 2.741915 1.088946 2.866476 4.219519 3.052873 35 H 2.160986 4.174180 3.533960 1.090877 2.732916 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709343 3.775491 3.728408 39 H 3.728232 3.887079 2.129099 3.586934 4.898418 40 H 5.167060 5.049547 3.426738 5.665437 6.474272 41 H 5.611495 5.714214 3.426394 5.367359 6.999817 42 H 4.961071 2.863639 3.702398 6.235241 5.549647 43 H 4.950102 5.346894 7.144500 5.831239 3.498585 44 H 6.419992 4.446146 4.796318 7.181422 6.979361 45 H 6.339330 6.845378 8.564270 6.879365 4.850030 46 H 4.532384 5.080806 6.087444 4.612822 3.698059 47 H 8.283569 8.682870 10.364393 8.624586 6.868906 48 H 7.016643 7.394597 8.453143 6.966574 6.129117 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608744 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418197 4.103058 6.809814 4.130961 4.722906 22 C 6.634617 7.237746 1.373191 7.995888 8.515455 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866107 7.703992 1.467808 9.219246 9.080188 25 C 4.583482 4.098607 7.262498 5.181814 4.745929 26 C 9.093469 9.071747 2.508740 10.461130 10.444406 27 C 8.031938 7.449370 2.476685 9.332396 8.826356 28 C 10.276630 10.049845 3.777743 11.634809 11.433415 29 C 9.346400 8.606793 3.756700 10.627022 9.970109 30 C 10.394024 9.846145 4.267507 11.714318 11.222775 31 C 11.732658 11.054491 5.696758 13.036374 12.418703 32 H 2.754105 3.837007 4.316358 3.981997 4.808247 33 H 4.122629 4.470439 3.578365 5.447832 5.721386 34 H 2.913906 4.171442 4.667891 4.197607 5.168461 35 H 4.574477 3.812152 4.068038 5.598458 4.977181 36 H 3.397580 2.968707 5.339139 4.182326 3.826913 37 H 4.575661 4.603041 4.330641 5.541916 5.561464 38 H 3.983905 2.881600 4.847937 5.033954 4.193096 39 H 3.353242 1.084438 6.520217 3.869965 2.151084 40 H 2.154526 3.869361 8.638893 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321687 4.597423 7.073045 3.959613 5.097024 43 H 7.551609 8.273534 2.218441 8.904091 9.539432 44 H 5.464850 4.624642 7.983971 5.941418 5.158418 45 H 9.236171 9.481600 2.741121 10.608029 10.829784 46 H 7.248701 6.472827 2.661148 8.503901 7.838992 47 H 11.220538 11.088750 4.656949 12.588049 12.471325 48 H 9.671672 8.674386 4.626699 10.894551 10.001357 21 22 23 24 25 21 C 0.000000 22 C 6.830911 0.000000 23 C 4.712970 8.823591 0.000000 24 C 7.818137 2.537824 9.737702 0.000000 25 C 2.087147 7.641166 5.230767 7.970376 0.000000 26 C 8.919991 3.035043 11.051848 1.402920 9.145333 27 C 7.923299 3.766524 9.658376 1.403105 7.717696 28 C 9.957454 4.416211 12.139254 2.424540 9.969405 29 C 9.072213 4.950326 10.880105 2.424688 8.673030 30 C 10.029410 5.215543 12.065329 2.799977 9.757820 31 C 11.259737 6.621173 13.324545 4.229256 10.837074 32 H 4.794826 4.235886 4.841730 5.688578 5.922446 33 H 3.252363 3.764118 6.105016 4.580783 3.887727 34 H 2.648849 4.459149 5.152744 5.927753 4.131731 35 H 6.298036 4.864041 5.739786 4.855320 6.446913 36 H 5.964618 5.803992 4.337256 6.372016 6.411039 37 H 6.875162 4.702333 5.954263 5.378797 7.495197 38 H 3.676528 5.578213 5.086711 5.514818 3.138914 39 H 4.574336 7.202071 3.376877 7.304541 4.135083 40 H 4.612958 8.512981 2.163377 9.950801 5.907853 41 H 5.540608 9.384135 2.145529 9.744868 5.232628 42 H 1.080805 6.891300 4.799885 8.200878 3.147107 43 H 7.560203 1.081076 9.794800 2.946592 8.434236 44 H 3.132076 8.475679 5.778774 8.555211 1.081067 45 H 9.111694 2.745391 11.316580 2.163512 9.562234 46 H 7.258042 4.022662 8.734270 2.146587 6.942390 47 H 10.845763 5.084064 13.141090 3.409975 10.917014 48 H 9.366069 5.891500 11.014413 3.410213 8.734662 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812629 6.127967 8.077158 7.506248 8.384047 33 H 5.692834 4.836628 6.776293 6.072277 6.942401 34 H 6.976408 6.361819 8.189923 7.671550 8.499665 35 H 6.175513 4.653157 7.112680 5.833070 6.969407 36 H 7.656987 6.333580 8.709467 7.566444 8.673577 37 H 6.515650 5.584463 7.613279 6.829149 7.753750 38 H 6.857545 5.123436 7.696287 6.194147 7.411259 39 H 8.699357 6.870714 9.568416 7.934347 9.231991 40 H 11.136052 10.171212 12.359095 11.493726 12.526816 41 H 11.131782 9.360253 12.045737 10.422739 11.726782 42 H 9.237767 8.468681 10.358259 9.676444 10.560782 43 H 2.933859 4.309156 4.265563 5.311134 5.296182 44 H 9.732506 8.151812 10.447826 8.987495 10.109524 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254322 3.315311 0.000000 34 H 9.860565 2.586411 1.779276 0.000000 35 H 8.209481 3.061822 4.262400 4.716026 0.000000 36 H 9.948445 2.505692 4.735634 4.530747 1.776280 37 H 9.061011 2.487798 4.900107 4.856847 1.774644 38 H 8.573008 4.032778 2.551114 3.470922 3.471071 39 H 10.371390 4.285235 4.506256 4.628189 3.475859 40 H 13.875752 4.519557 6.127139 4.669932 6.483465 41 H 12.857395 5.783725 6.574139 6.173510 5.530225 42 H 11.839575 4.719928 3.649179 2.548087 6.703196 43 H 6.631092 5.175624 4.582820 5.225083 5.926550 44 H 11.093471 6.855922 4.776515 5.183204 7.044359 45 H 4.584413 6.847281 5.922245 7.009745 6.633295 46 H 4.601479 5.550364 4.326356 5.843837 3.811754 47 H 2.671109 8.960850 7.679324 9.041078 8.128097 48 H 2.673002 8.033467 6.550670 8.193973 6.060820 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812841 0.000000 39 H 3.090801 4.641435 2.413448 0.000000 40 H 5.004391 6.210146 6.009137 4.953679 0.000000 41 H 4.483353 6.254673 4.749604 2.504938 4.301250 42 H 6.199533 7.012996 4.499668 5.237224 4.204091 43 H 6.850910 5.680140 6.555625 8.257515 9.355005 44 H 7.085540 8.241591 3.658948 4.495532 6.698028 45 H 7.966159 6.713288 7.401874 9.220409 11.195449 46 H 5.504465 4.984636 4.192112 5.839712 9.393579 47 H 9.695158 8.521318 8.735844 10.632249 13.276068 48 H 7.813693 7.251134 6.270371 7.896647 11.817917 41 42 43 44 45 41 H 0.000000 42 H 6.003684 0.000000 43 H 10.426752 7.554461 0.000000 44 H 5.441004 4.163721 9.271371 0.000000 45 H 11.588568 9.308034 2.291560 10.231704 0.000000 46 H 8.329005 7.866851 4.771082 7.348468 4.296628 47 H 13.103845 11.201890 4.726094 11.404324 2.462558 48 H 10.348268 10.060852 6.330368 8.927367 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864659 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3648617437 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3105178383 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1860. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 3661 1994. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1860. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3193 614. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000323 -0.000000814 -0.000000606 2 9 0.000000233 -0.000000269 0.000000303 3 9 -0.000000272 0.000000902 0.000000889 4 8 -0.000000170 0.000000422 0.000000214 5 7 0.000000326 -0.000000028 0.000000785 6 7 0.000000052 -0.000000175 -0.000000535 7 7 0.000000069 0.000000224 0.000001169 8 7 0.000000279 0.000000177 0.000001584 9 7 -0.000000171 -0.000000114 -0.000001104 10 6 -0.000000003 0.000000147 0.000000197 11 6 -0.000000057 -0.000000021 -0.000000293 12 6 0.000000223 -0.000000171 0.000000479 13 6 -0.000000082 0.000000323 0.000000385 14 6 -0.000000311 0.000000296 -0.000000587 15 6 -0.000000018 -0.000000342 -0.000000438 16 6 0.000000017 0.000000121 0.000000445 17 6 -0.000000297 0.000000742 0.000000490 18 6 0.000000190 -0.000000504 -0.000000654 19 6 -0.000000023 0.000000313 0.000000589 20 6 -0.000000369 0.000000932 0.000000678 21 6 0.000000451 -0.000000258 0.000001312 22 6 0.000000330 -0.000000858 -0.000000811 23 6 -0.000000236 0.000000717 0.000000717 24 6 0.000000004 -0.000000443 -0.000000804 25 6 0.000000318 0.000000212 0.000001479 26 6 0.000000050 -0.000000755 -0.000001016 27 6 -0.000000137 -0.000000086 -0.000000558 28 6 0.000000107 -0.000000714 -0.000000946 29 6 -0.000000360 0.000000032 -0.000000787 30 6 -0.000000136 -0.000000285 -0.000000934 31 6 0.000000037 -0.000000137 -0.000001108 32 1 0.000000037 -0.000000205 -0.000000320 33 1 0.000000256 -0.000000343 0.000000369 34 1 0.000000364 -0.000000466 0.000000406 35 1 -0.000000408 0.000000475 -0.000000585 36 1 -0.000000406 0.000000502 -0.000000473 37 1 -0.000000334 0.000000180 -0.000000927 38 1 -0.000000116 0.000000409 0.000000519 39 1 -0.000000395 0.000000905 0.000000459 40 1 0.000000076 0.000000141 0.000000631 41 1 -0.000000510 0.000001254 0.000000776 42 1 0.000000485 -0.000000410 0.000001240 43 1 0.000000427 -0.000001172 -0.000000853 44 1 0.000000120 0.000000540 0.000001724 45 1 0.000000313 -0.000001031 -0.000001131 46 1 -0.000000194 0.000000186 -0.000000476 47 1 0.000000228 -0.000000894 -0.000001252 48 1 -0.000000310 0.000000343 -0.000000642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001724 RMS 0.000000590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000034 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 77 DE= -3.32D-11 DEPred=-1.28D-11 R= 2.60D+00 Trust test= 2.60D+00 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00164 0.00305 0.00369 0.00462 0.00545 Eigenvalues --- 0.00836 0.01008 0.01306 0.01410 0.01522 Eigenvalues --- 0.01812 0.01863 0.01910 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02163 0.02173 Eigenvalues --- 0.02177 0.02196 0.02201 0.02213 0.02223 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02438 Eigenvalues --- 0.02475 0.02507 0.02577 0.02817 0.04003 Eigenvalues --- 0.04767 0.04983 0.05077 0.05489 0.05647 Eigenvalues --- 0.05684 0.05700 0.05931 0.06587 0.06740 Eigenvalues --- 0.07446 0.08003 0.08331 0.09211 0.12506 Eigenvalues --- 0.14606 0.15168 0.15836 0.15929 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16015 Eigenvalues --- 0.16026 0.16085 0.16230 0.16638 0.17077 Eigenvalues --- 0.17356 0.19547 0.20361 0.21835 0.22249 Eigenvalues --- 0.22679 0.22819 0.23386 0.23876 0.24063 Eigenvalues --- 0.24566 0.24700 0.24835 0.24996 0.25023 Eigenvalues --- 0.25185 0.25699 0.25867 0.26465 0.27389 Eigenvalues --- 0.28294 0.29063 0.29597 0.31689 0.31957 Eigenvalues --- 0.32870 0.33513 0.34243 0.34416 0.34453 Eigenvalues --- 0.34479 0.34645 0.34760 0.35073 0.35322 Eigenvalues --- 0.35347 0.35373 0.35444 0.35483 0.35545 Eigenvalues --- 0.35693 0.35898 0.35978 0.36092 0.36213 Eigenvalues --- 0.37248 0.41153 0.41883 0.42324 0.42776 Eigenvalues --- 0.42934 0.44758 0.45020 0.45370 0.46021 Eigenvalues --- 0.46493 0.46675 0.47038 0.47474 0.47773 Eigenvalues --- 0.48666 0.49176 0.49703 0.50229 0.52578 Eigenvalues --- 0.52830 0.53960 0.55187 0.56303 0.60698 Eigenvalues --- 0.64526 0.66089 1.26200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.62541582D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.63542996D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002962 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 -0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 -0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-9.408331D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748935 -1.664386 2.622776 2 9 0 -3.555853 -0.969122 1.768343 3 9 0 -6.961812 -0.892991 -1.449281 4 8 0 -0.770954 0.251584 -1.224666 5 7 0 -2.109159 1.983787 0.749130 6 7 0 1.548943 -1.080076 0.259553 7 7 0 -1.832910 2.689715 -0.368510 8 7 0 -3.694808 3.487538 0.625624 9 7 0 8.590527 0.980012 -1.725800 10 6 0 -1.492861 -0.226086 -0.115076 11 6 0 -0.877929 -1.596629 0.293750 12 6 0 -1.355128 0.789134 1.047523 13 6 0 -2.971501 -0.419453 -0.464911 14 6 0 -0.803469 -2.546288 -0.903083 15 6 0 0.481907 -1.425984 0.908985 16 6 0 -3.932428 -0.776905 0.480849 17 6 0 -3.422348 -0.231637 -1.772447 18 6 0 2.645810 -0.977208 1.082638 19 6 0 -5.275403 -0.941794 0.182413 20 6 0 -4.759812 -0.387383 -2.124192 21 6 0 -3.227283 2.461617 1.316791 22 6 0 2.399122 -1.256201 2.404365 23 6 0 -5.667104 -0.739850 -1.134726 24 6 0 3.931033 -0.573823 0.499594 25 6 0 -2.812036 3.580253 -0.395637 26 6 0 5.129836 -0.655522 1.223737 27 6 0 3.964115 -0.089677 -0.816921 28 6 0 6.329474 -0.255720 0.656713 29 6 0 5.158977 0.311347 -1.394539 30 6 0 6.349579 0.232053 -0.658452 31 6 0 7.584878 0.644233 -1.247507 32 1 0 -1.542633 -2.019846 1.054495 33 1 0 -0.300450 1.052198 1.158483 34 1 0 -1.726036 0.385137 1.988277 35 1 0 -0.126066 -2.143108 -1.657127 36 1 0 -1.792349 -2.676714 -1.350637 37 1 0 -0.432893 -3.524761 -0.586495 38 1 0 -0.969624 1.204753 -1.298570 39 1 0 -2.689633 0.037777 -2.525143 40 1 0 -5.988798 -1.215292 0.951100 41 1 0 -5.101277 -0.239700 -3.142955 42 1 0 -3.649760 2.040217 2.217942 43 1 0 3.081137 -1.233097 3.242844 44 1 0 -2.880747 4.322617 -1.178504 45 1 0 5.131378 -1.047120 2.236242 46 1 0 3.035129 -0.032014 -1.374341 47 1 0 7.254516 -0.322960 1.220331 48 1 0 5.179364 0.688194 -2.412199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443495 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558927 4.266601 6.299780 0.000000 5 N 4.998841 3.442585 6.054511 2.947404 0.000000 6 N 2.562470 5.324256 8.682630 3.059110 4.796734 7 N 5.879788 4.574031 6.348975 2.793786 1.350469 8 N 7.090683 4.602927 5.845304 4.737499 2.188791 9 N 9.348450 12.788382 15.667159 9.403142 11.027970 10 C 3.819710 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120812 6.367645 2.394353 3.813486 12 C 3.595589 2.907618 6.363842 2.406878 1.443882 13 C 4.992526 2.372978 4.137125 2.422793 2.827205 14 C 3.952137 4.147238 6.399759 2.816481 4.995619 15 C 1.750776 4.153399 7.826522 2.989375 4.285523 16 C 5.224043 1.355136 3.593891 3.736507 3.319292 17 C 6.226584 3.619240 3.615195 2.750173 3.604292 18 C 2.538183 6.239462 9.936001 4.302077 5.611457 19 C 6.539889 2.339395 2.347080 4.867657 4.348022 20 C 7.383138 4.115795 2.357955 4.138648 4.572132 21 C 5.877057 3.475893 5.731602 4.168549 1.341924 22 C 1.713894 5.995720 10.129639 5.049026 5.793264 23 C 7.492606 3.596909 1.341143 4.996330 4.860667 24 C 3.977811 7.603910 11.070414 5.075732 6.564111 25 C 7.021222 5.092434 6.191988 3.991659 2.086440 26 C 4.708228 8.708394 12.385853 6.452662 7.719731 27 C 4.964737 8.000434 10.973654 4.764829 6.605788 28 C 6.082118 9.973182 13.472179 7.362949 8.731234 29 C 6.284172 9.359043 12.180598 5.932665 7.760037 30 C 6.762407 10.268873 13.382237 7.143037 8.752149 31 C 8.187731 11.653933 14.629080 8.365084 9.987759 32 H 2.799489 2.380474 6.075047 3.308997 4.055031 33 H 3.259630 3.880118 7.413362 2.557686 2.075296 34 H 3.275456 2.287055 6.392478 3.354552 2.058628 35 H 4.394584 4.987537 6.952224 2.517430 5.172426 36 H 4.823996 3.969112 5.469438 3.103875 5.121489 37 H 3.893217 4.672197 7.092065 3.844779 5.910826 38 H 5.153868 4.562924 6.350556 0.976454 2.469516 39 H 6.420450 4.494241 4.502813 2.327720 3.852891 40 H 6.956525 2.578315 2.610069 5.840512 5.032544 41 H 8.336568 5.200119 2.599406 4.761606 5.389340 42 H 5.765110 3.044189 5.746470 4.830972 2.129330 43 H 2.451461 6.803931 11.090200 6.082888 6.595917 44 H 7.966713 6.094439 6.628046 4.585485 3.127499 45 H 4.442548 8.700172 12.643262 6.964341 7.988947 46 H 4.885516 7.361772 10.034228 3.819568 5.919146 47 H 6.788877 10.843520 14.476040 8.409297 9.655129 48 H 7.107341 9.824848 12.281511 6.083350 8.049542 6 7 8 9 10 6 N 0.000000 7 N 5.103207 0.000000 8 N 6.963766 2.256432 0.000000 9 N 7.600625 10.649571 12.757207 0.000000 10 C 3.181543 2.946483 4.380436 10.282209 0.000000 11 C 2.481472 4.441095 5.821830 10.018449 1.556813 12 C 3.542383 2.417774 3.596316 10.326849 1.549607 13 C 4.625547 3.312492 4.120318 11.714471 1.531715 14 C 3.005885 5.362952 6.863224 10.067712 2.545496 15 C 1.296140 4.891763 6.455071 8.858929 2.527481 16 C 5.494207 4.140874 4.273511 12.836684 2.570995 17 C 5.437151 3.609938 4.433649 12.073915 2.543586 18 C 1.375197 5.967503 7.768286 6.859861 4.373477 19 C 6.826183 5.034097 4.723738 14.127938 3.861135 20 C 6.779561 4.595400 4.869367 13.426095 3.838689 21 C 6.039344 2.199213 1.322424 12.292808 3.504598 22 C 2.313880 6.416321 7.924832 7.771255 4.749341 23 C 7.357385 5.200966 4.985940 14.373147 4.327580 24 C 2.447093 6.680369 8.640833 5.392371 5.469677 25 C 6.416080 1.323813 1.353091 11.770685 4.038212 26 C 3.732652 7.887059 9.767140 4.832300 6.770299 27 C 2.823605 6.444502 8.575343 4.834664 5.503615 28 C 4.867317 8.737916 10.700429 3.509382 7.860372 29 C 4.207663 7.456264 9.620747 3.511749 6.795058 30 C 5.060684 8.548526 10.636576 2.592397 7.874580 31 C 6.455772 9.677364 11.782374 1.163117 9.189407 32 H 3.327603 4.928405 5.928497 10.927493 2.141950 33 H 2.962250 2.713228 4.211471 9.347394 2.162824 34 H 3.982565 3.298021 3.918901 10.980879 2.202739 35 H 2.758506 5.284887 7.046350 9.259459 2.814431 36 H 4.038093 5.455710 6.747070 11.014377 2.760775 37 H 3.258828 6.373953 7.828261 10.149537 3.496716 38 H 3.740505 1.953302 4.042308 9.572331 1.929180 39 H 5.193232 3.523892 4.778970 11.347633 2.703758 40 H 7.570606 5.853363 5.242608 14.984722 4.725327 41 H 7.517229 5.192421 5.483853 13.818883 4.710510 42 H 6.371659 3.226844 2.152265 12.903557 3.902733 43 H 3.357239 7.251082 8.663006 7.742005 5.762912 44 H 7.132970 2.102480 2.148238 11.960881 4.873173 45 H 4.091726 8.321657 10.052799 5.636732 7.076958 46 H 2.444749 5.667214 7.853608 5.657752 4.703840 47 H 5.835227 9.704738 11.608672 3.487455 8.849254 48 H 4.842003 7.573292 9.788545 3.491752 7.115565 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529642 3.903106 3.068515 0.000000 15 C 1.502261 2.881083 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482293 17 C 3.550555 3.642472 1.395775 3.601656 4.884644 18 C 3.663709 4.373637 5.853220 4.278157 2.216762 19 C 4.447357 4.371851 2.449456 4.873489 5.823140 20 C 4.730511 4.799567 2.439733 4.669542 6.144467 21 C 4.799525 2.524810 3.397123 5.990144 5.388676 22 C 3.912754 4.485399 6.146257 4.781226 2.437355 23 C 5.070583 5.068840 2.795994 5.193440 6.515970 24 C 4.920836 5.486472 6.971304 5.317296 3.576346 25 C 5.569213 3.463471 4.003482 6.467329 6.133066 26 C 6.151731 6.646265 8.278824 6.580461 4.721856 27 C 5.191328 5.704631 6.952369 5.363975 4.109774 28 C 7.340057 7.765150 9.369791 7.652355 5.968852 29 C 6.552475 6.973200 8.216018 6.630112 5.495410 30 C 7.515826 7.910954 9.345826 7.677573 6.295675 31 C 8.889097 9.231028 10.638657 8.981227 7.706391 32 H 1.095297 2.815241 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741916 1.088946 2.866475 4.219520 3.052874 35 H 2.160986 4.174179 3.533959 1.090877 2.732916 36 H 2.169506 4.237268 2.696319 1.093251 3.441287 37 H 2.165775 4.704278 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709344 3.775491 3.728407 39 H 3.728232 3.887079 2.129099 3.586933 4.898418 40 H 5.167060 5.049547 3.426738 5.665437 6.474272 41 H 5.611495 5.714214 3.426394 5.367358 6.999817 42 H 4.961070 2.863639 3.702393 6.235239 5.549648 43 H 4.950102 5.346896 7.144501 5.831238 3.498585 44 H 6.419992 4.446146 4.796319 7.181421 6.979360 45 H 6.339322 6.845410 8.564277 6.879337 4.850023 46 H 4.532392 5.080755 6.087428 4.612862 3.698064 47 H 8.283565 8.682890 10.364399 8.624569 6.868903 48 H 7.016650 7.394555 8.453130 6.966606 6.129120 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785609 7.972282 0.000000 20 C 2.760894 1.391686 8.091655 2.427681 0.000000 21 C 3.418194 4.103054 6.809814 4.130958 4.722902 22 C 6.634617 7.237748 1.373191 7.995889 8.515456 23 C 2.370772 2.388284 8.606834 1.388908 1.387969 24 C 7.866105 7.703991 1.467807 9.219245 9.080187 25 C 4.583484 4.098608 7.262495 5.181817 4.745931 26 C 9.093472 9.071750 2.508740 10.461133 10.444408 27 C 8.031929 7.449364 2.476685 9.332388 8.826352 28 C 10.276633 10.049847 3.777742 11.634811 11.433417 29 C 9.346391 8.606787 3.756699 10.627014 9.970105 30 C 10.394021 9.846144 4.267507 11.714315 11.222774 31 C 11.732655 11.054489 5.696757 13.036372 12.418703 32 H 2.754104 3.837007 4.316357 3.981996 4.808246 33 H 4.122629 4.470439 3.578364 5.447832 5.721386 34 H 2.913906 4.171442 4.667890 4.197606 5.168461 35 H 4.574477 3.812151 4.068038 5.598458 4.977180 36 H 3.397580 2.968707 5.339139 4.182326 3.826912 37 H 4.575661 4.603041 4.330641 5.541916 5.561463 38 H 3.983906 2.881602 4.847935 5.033956 4.193098 39 H 3.353242 1.084438 6.520217 3.869965 2.151084 40 H 2.154525 3.869361 8.638892 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321682 4.597417 7.073046 3.959606 5.097017 43 H 7.551610 8.273535 2.218440 8.904092 9.539433 44 H 5.464853 4.624644 7.983968 5.941423 5.158421 45 H 9.236178 9.481604 2.741119 10.608034 10.829786 46 H 7.248686 6.472816 2.661148 8.503889 7.838984 47 H 11.220544 11.088754 4.656948 12.588053 12.471329 48 H 9.671659 8.674377 4.626699 10.894541 10.001351 21 22 23 24 25 21 C 0.000000 22 C 6.830916 0.000000 23 C 4.712966 8.823592 0.000000 24 C 7.818132 2.537823 9.737700 0.000000 25 C 2.087147 7.641169 5.230770 7.970368 0.000000 26 C 8.920014 3.035045 11.051849 1.402920 9.145354 27 C 7.923259 3.766519 9.658370 1.403105 7.717648 28 C 9.957470 4.416211 12.139255 2.424540 9.969420 29 C 9.072173 4.950321 10.880099 2.424688 8.672982 30 C 10.029398 5.215540 12.065327 2.799977 9.757802 31 C 11.259722 6.621170 13.324543 4.229256 10.837053 32 H 4.794826 4.235886 4.841729 5.688578 5.922447 33 H 3.252364 3.764122 6.105016 4.580778 3.887726 34 H 2.648850 4.459153 5.152743 5.927749 4.131732 35 H 6.298033 4.864041 5.739786 4.855323 6.446910 36 H 5.964616 5.803991 4.337256 6.372018 6.411038 37 H 6.875160 4.702331 5.954263 5.378800 7.495196 38 H 3.676526 5.578214 5.086713 5.514814 3.138912 39 H 4.574332 7.202072 3.376877 7.304540 4.135083 40 H 4.612956 8.512982 2.163377 9.950799 5.907857 41 H 5.540604 9.384136 2.145529 9.744867 5.232630 42 H 1.080805 6.891306 4.799878 8.200876 3.147107 43 H 7.560208 1.081076 9.794801 2.946589 8.434238 44 H 3.132076 8.475681 5.778778 8.555203 1.081067 45 H 9.111741 2.745397 11.316583 2.163512 9.562280 46 H 7.257974 4.022656 8.734261 2.146587 6.942311 47 H 10.845795 5.084066 13.141094 3.409975 10.917046 48 H 9.366008 5.891494 11.014405 3.410213 8.734587 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791790 0.000000 29 C 2.791246 1.386419 2.428840 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812625 6.127971 8.077155 7.506251 8.384047 33 H 5.692852 4.836591 6.776305 6.072242 6.942390 34 H 6.976422 6.361793 8.189932 7.671525 8.499657 35 H 6.175499 4.653182 7.112671 5.833094 6.969413 36 H 7.656974 6.333600 8.709459 7.566464 8.673583 37 H 6.515630 5.584495 7.613265 6.829179 7.753758 38 H 6.857556 5.123409 7.696294 6.194121 7.411250 39 H 8.699360 6.870708 9.568419 7.934343 9.231990 40 H 11.136054 10.171204 12.359097 11.493718 12.526812 41 H 11.131783 9.360250 12.045738 10.422737 11.726782 42 H 9.237790 8.468645 10.358276 9.676408 10.560771 43 H 2.933863 4.309148 4.265563 5.311125 5.296177 44 H 9.732527 8.151762 10.447840 8.987443 10.109505 45 H 1.085596 3.406025 2.134634 3.876695 3.391099 46 H 3.395080 1.084923 3.876588 2.151519 3.401148 47 H 2.150552 3.877055 1.085306 3.410450 2.157956 48 H 3.876604 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254309 3.315311 0.000000 34 H 9.860555 2.586413 1.779276 0.000000 35 H 8.209490 3.061822 4.262400 4.716026 0.000000 36 H 9.948453 2.505692 4.735634 4.530748 1.776280 37 H 9.061022 2.487798 4.900107 4.856848 1.774644 38 H 8.572998 4.032778 2.551113 3.470921 3.471070 39 H 10.371390 4.285234 4.506256 4.628189 3.475858 40 H 13.875749 4.519556 6.127139 4.669931 6.483465 41 H 12.857395 5.783724 6.574140 6.173509 5.530224 42 H 11.839562 4.719927 3.649180 2.548088 6.703193 43 H 6.631087 5.175625 4.582822 5.225086 5.926549 44 H 11.093448 6.855923 4.776514 5.183205 7.044356 45 H 4.584414 6.847272 5.922284 7.009776 6.633267 46 H 4.601479 5.550372 4.326292 5.843792 3.811803 47 H 2.671109 8.960845 7.679348 9.041098 8.128080 48 H 2.673002 8.033473 6.550620 8.193935 6.060857 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968044 4.812841 0.000000 39 H 3.090800 4.641434 2.413451 0.000000 40 H 5.004391 6.210147 6.009139 4.953679 0.000000 41 H 4.483352 6.254672 4.749606 2.504938 4.301250 42 H 6.199530 7.012994 4.499665 5.237219 4.204085 43 H 6.850909 5.680138 6.555625 8.257516 9.355006 44 H 7.085540 8.241590 3.658946 4.495533 6.698032 45 H 7.966132 6.713245 7.401895 9.220412 11.195454 46 H 5.504502 4.984693 4.192062 5.839702 9.393567 47 H 9.695143 8.521292 8.735860 10.632253 13.276073 48 H 7.813725 7.251180 6.270331 7.896639 11.817905 41 42 43 44 45 41 H 0.000000 42 H 6.003677 0.000000 43 H 10.426752 7.554468 0.000000 44 H 5.441007 4.163721 9.271372 0.000000 45 H 11.588568 9.308081 2.291576 10.231750 0.000000 46 H 8.329000 7.866790 4.771071 7.348385 4.296628 47 H 13.103847 11.201923 4.726098 11.404356 2.462560 48 H 10.348265 10.060796 6.330357 8.927285 4.962018 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303947 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864659 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3651068416 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3107629112 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2229. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 809 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2229. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1332 231. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000304 -0.000000823 -0.000000608 2 9 0.000000235 -0.000000269 0.000000274 3 9 -0.000000285 0.000000902 0.000000896 4 8 -0.000000100 0.000000366 0.000000269 5 7 0.000000135 -0.000000119 0.000001077 6 7 -0.000000086 -0.000000154 -0.000000543 7 7 0.000000334 0.000000244 0.000000953 8 7 0.000000558 -0.000000067 0.000001718 9 7 -0.000000254 -0.000000146 -0.000001066 10 6 -0.000000021 0.000000039 0.000000138 11 6 -0.000000149 0.000000098 -0.000000304 12 6 0.000000282 -0.000000267 0.000000468 13 6 -0.000000151 0.000000363 0.000000342 14 6 -0.000000282 0.000000267 -0.000000634 15 6 0.000000147 -0.000000332 -0.000000468 16 6 0.000000035 0.000000124 0.000000419 17 6 -0.000000253 0.000000726 0.000000594 18 6 -0.000000018 -0.000000515 -0.000000801 19 6 0.000000061 0.000000308 0.000000681 20 6 -0.000000337 0.000000935 0.000000673 21 6 0.000000275 -0.000000006 0.000001170 22 6 0.000000336 -0.000000910 -0.000000642 23 6 -0.000000295 0.000000721 0.000000646 24 6 0.000000102 -0.000000464 -0.000000739 25 6 -0.000000080 0.000000350 0.000001587 26 6 0.000000264 -0.000000686 -0.000001007 27 6 -0.000000120 -0.000000053 -0.000000752 28 6 0.000000087 -0.000000615 -0.000001153 29 6 -0.000000049 0.000000014 -0.000000690 30 6 -0.000000082 -0.000000279 -0.000000938 31 6 -0.000000176 -0.000000207 -0.000001001 32 1 0.000000043 -0.000000203 -0.000000312 33 1 0.000000323 -0.000000330 0.000000382 34 1 0.000000352 -0.000000452 0.000000387 35 1 -0.000000426 0.000000463 -0.000000560 36 1 -0.000000392 0.000000503 -0.000000468 37 1 -0.000000340 0.000000184 -0.000000919 38 1 -0.000000158 0.000000460 0.000000492 39 1 -0.000000400 0.000000915 0.000000460 40 1 0.000000053 0.000000138 0.000000616 41 1 -0.000000524 0.000001257 0.000000764 42 1 0.000000566 -0.000000379 0.000001123 43 1 0.000000455 -0.000001188 -0.000000789 44 1 0.000000175 0.000000503 0.000001719 45 1 0.000000285 -0.000000987 -0.000001093 46 1 -0.000000245 0.000000146 -0.000000480 47 1 0.000000148 -0.000000860 -0.000001268 48 1 -0.000000333 0.000000288 -0.000000614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001719 RMS 0.000000591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000045 Search for a local minimum. Step number 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 78 DE= -1.82D-12 DEPred=-9.41D-12 R= 1.93D-01 Trust test= 1.93D-01 RLast= 9.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00132 0.00325 0.00369 0.00475 0.00545 Eigenvalues --- 0.00834 0.01006 0.01328 0.01416 0.01522 Eigenvalues --- 0.01812 0.01862 0.01911 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02164 0.02172 Eigenvalues --- 0.02177 0.02196 0.02201 0.02213 0.02223 Eigenvalues --- 0.02241 0.02244 0.02255 0.02265 0.02439 Eigenvalues --- 0.02482 0.02505 0.02592 0.02815 0.04004 Eigenvalues --- 0.04777 0.04985 0.05086 0.05504 0.05648 Eigenvalues --- 0.05688 0.05701 0.05949 0.06597 0.06728 Eigenvalues --- 0.07463 0.07997 0.08342 0.09211 0.12508 Eigenvalues --- 0.14610 0.15223 0.15834 0.15938 0.15998 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16015 Eigenvalues --- 0.16024 0.16086 0.16224 0.16640 0.17066 Eigenvalues --- 0.17373 0.19548 0.20382 0.21838 0.22255 Eigenvalues --- 0.22678 0.22836 0.23389 0.23908 0.24085 Eigenvalues --- 0.24574 0.24725 0.24837 0.24997 0.25040 Eigenvalues --- 0.25194 0.25698 0.25868 0.26474 0.27372 Eigenvalues --- 0.28285 0.29080 0.29596 0.31717 0.31987 Eigenvalues --- 0.32868 0.33528 0.34236 0.34419 0.34453 Eigenvalues --- 0.34478 0.34644 0.34767 0.35080 0.35324 Eigenvalues --- 0.35348 0.35374 0.35444 0.35484 0.35545 Eigenvalues --- 0.35690 0.35900 0.35980 0.36078 0.36212 Eigenvalues --- 0.37230 0.41170 0.41875 0.42336 0.42805 Eigenvalues --- 0.42937 0.44746 0.45046 0.45380 0.46045 Eigenvalues --- 0.46496 0.46669 0.47029 0.47472 0.47766 Eigenvalues --- 0.48682 0.49148 0.49719 0.50251 0.52580 Eigenvalues --- 0.52829 0.53997 0.55225 0.56299 0.60691 Eigenvalues --- 0.64523 0.66132 1.26234 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-3.37643671D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.37358 0.62642 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001786 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 -0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 -0.00000 0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 -0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 -0.00000 0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 -0.00000 0.00000 -0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 0.00000 -0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 -0.00000 0.00000 2.72854 R9 2.53587 -0.00000 -0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 -0.00000 0.00000 -0.00000 2.44935 R11 2.59875 0.00000 0.00000 -0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 -0.00000 0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 -0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 0.00000 2.19797 R16 2.94195 -0.00000 -0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 -0.00000 0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 -0.00000 -0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 -0.00000 -0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 -0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 -0.00000 0.00000 -0.00000 2.06595 R28 2.06574 0.00000 -0.00000 0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 -0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 -0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59495 0.00000 0.00000 -0.00000 0.00000 2.59495 R33 2.77375 0.00000 0.00000 -0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 0.00000 -0.00000 -0.00000 -0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 -0.00000 0.00000 -0.00000 2.04242 R39 2.04294 0.00000 0.00000 -0.00000 0.00000 2.04294 R40 2.65114 0.00000 0.00000 -0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 -0.00000 0.00000 2.65148 R42 2.04292 -0.00000 -0.00000 0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 -0.00000 0.00000 -0.00000 2.61881 R44 2.05148 0.00000 -0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 0.00000 -0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 -0.00000 -0.00000 0.00000 0.00000 2.65100 R48 2.05093 -0.00000 -0.00000 0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 -0.00000 0.00000 -0.00000 2.64942 R50 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1.98367 0.00000 -0.00000 -0.00000 -0.00000 1.98367 A37 2.12173 -0.00000 0.00000 0.00000 0.00000 2.12173 A38 2.17768 -0.00000 0.00000 -0.00000 0.00000 2.17768 A39 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A40 2.04553 0.00000 0.00000 0.00000 0.00000 2.04553 A41 2.15578 0.00000 -0.00000 -0.00000 -0.00000 2.15577 A42 2.13191 0.00000 0.00000 0.00000 0.00000 2.13192 A43 2.05488 -0.00000 0.00000 0.00000 0.00000 2.05488 A44 2.09637 -0.00000 -0.00000 -0.00000 -0.00000 2.09637 A45 2.00160 0.00000 -0.00000 0.00000 -0.00000 2.00160 A46 2.07282 0.00000 -0.00000 -0.00000 -0.00000 2.07282 A47 2.20865 -0.00000 0.00000 0.00000 0.00000 2.20865 A48 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 A49 2.11211 0.00000 0.00000 0.00000 0.00000 2.11211 A50 2.12194 -0.00000 -0.00000 -0.00000 -0.00000 2.12194 A51 2.06741 -0.00000 -0.00000 -0.00000 -0.00000 2.06741 A52 2.12322 0.00000 -0.00000 0.00000 0.00000 2.12322 A53 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A54 1.92807 0.00000 0.00000 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0.00000 0.00000 1.06564 D62 -1.02882 0.00000 0.00000 0.00000 0.00000 -1.02881 D63 1.88620 -0.00000 -0.00000 0.00000 -0.00000 1.88620 D64 -1.23837 -0.00000 -0.00000 0.00000 -0.00000 -1.23837 D65 -2.23458 -0.00000 -0.00000 0.00000 -0.00000 -2.23458 D66 0.92404 0.00000 -0.00000 0.00000 -0.00000 0.92404 D67 -0.14771 -0.00000 -0.00000 0.00000 -0.00000 -0.14771 D68 3.01090 0.00000 -0.00000 0.00000 -0.00000 3.01090 D69 -0.00382 -0.00000 -0.00000 0.00000 -0.00000 -0.00382 D70 3.12942 -0.00000 -0.00000 0.00000 -0.00000 3.12942 D71 -3.13806 -0.00000 -0.00000 -0.00000 -0.00000 -3.13806 D72 -0.00482 -0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D73 -3.13185 0.00000 0.00000 -0.00000 -0.00000 -3.13185 D74 0.01679 -0.00000 0.00000 -0.00000 -0.00000 0.01679 D75 0.00257 0.00000 0.00000 0.00000 0.00000 0.00257 D76 -3.13198 -0.00000 0.00000 0.00000 0.00000 -3.13198 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D79 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D80 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 D81 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D82 -3.14126 -0.00000 -0.00000 0.00000 -0.00000 -3.14126 D83 3.13550 0.00000 0.00000 0.00000 0.00000 3.13550 D84 -0.00688 0.00000 -0.00000 0.00000 -0.00000 -0.00688 D85 0.00364 0.00000 -0.00000 0.00000 -0.00000 0.00364 D86 -3.12484 -0.00000 -0.00000 -0.00000 -0.00000 -3.12485 D87 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D88 0.00033 -0.00000 -0.00000 -0.00000 -0.00000 0.00033 D89 -2.95856 -0.00000 -0.00003 -0.00000 -0.00003 -2.95859 D90 0.18584 -0.00000 -0.00003 -0.00000 -0.00003 0.18581 D91 0.20004 -0.00000 -0.00003 -0.00000 -0.00003 0.20001 D92 -2.93874 -0.00000 -0.00003 -0.00000 -0.00003 -2.93877 D93 -3.14129 0.00000 0.00000 -0.00000 0.00000 -3.14129 D94 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D95 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13924 -0.00000 -0.00000 -0.00000 -0.00000 3.13924 D98 -0.00291 -0.00000 -0.00000 -0.00000 -0.00000 -0.00291 D99 -0.00158 0.00000 -0.00000 -0.00000 -0.00000 -0.00158 D100 3.13945 0.00000 -0.00000 -0.00000 -0.00000 3.13945 D101 -3.12983 0.00000 -0.00000 -0.00000 -0.00000 -3.12983 D102 0.02596 -0.00000 -0.00000 -0.00000 -0.00000 0.02596 D103 0.00896 0.00000 -0.00000 -0.00000 -0.00000 0.00896 D104 -3.11843 -0.00000 -0.00000 -0.00000 -0.00000 -3.11844 D105 3.13140 0.00000 0.00000 -0.00000 0.00000 3.13140 D106 -0.00692 -0.00000 0.00000 0.00000 0.00000 -0.00692 D107 -0.00747 0.00000 0.00000 0.00000 0.00000 -0.00746 D108 3.13740 -0.00000 0.00000 0.00000 0.00000 3.13740 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13922 -0.00000 -0.00000 0.00000 -0.00000 -3.13922 D111 3.12323 0.00000 0.00000 0.00000 0.00000 3.12324 D112 -0.01165 0.00000 0.00000 0.00000 0.00000 -0.01164 D113 0.00137 -0.00000 -0.00000 0.00000 -0.00000 0.00137 D114 -3.13818 -0.00000 -0.00000 0.00000 -0.00000 -3.13818 D115 3.13963 0.00000 -0.00000 -0.00000 -0.00000 3.13963 D116 0.00008 0.00000 -0.00000 -0.00000 -0.00000 0.00008 D117 -0.00189 0.00000 0.00000 -0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 -0.00000 0.00000 -3.14053 D119 3.13304 0.00000 0.00000 -0.00000 0.00000 3.13304 D120 -0.00560 0.00000 0.00000 -0.00000 0.00000 -0.00560 D121 0.00336 0.00000 -0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 -0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.573547D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664389 2.622772 2 9 0 -3.555853 -0.969128 1.768339 3 9 0 -6.961812 -0.892988 -1.449285 4 8 0 -0.770954 0.251590 -1.224664 5 7 0 -2.109161 1.983785 0.749138 6 7 0 1.548944 -1.080075 0.259551 7 7 0 -1.832916 2.689716 -0.368500 8 7 0 -3.694811 3.487537 0.625640 9 7 0 8.590530 0.980001 -1.725804 10 6 0 -1.492861 -0.226085 -0.115076 11 6 0 -0.877929 -1.596628 0.293746 12 6 0 -1.355129 0.789132 1.047526 13 6 0 -2.971501 -0.419451 -0.464913 14 6 0 -0.803468 -2.546284 -0.903090 15 6 0 0.481907 -1.425984 0.908982 16 6 0 -3.932428 -0.776907 0.480847 17 6 0 -3.422347 -0.231631 -1.772448 18 6 0 2.645810 -0.977208 1.082637 19 6 0 -5.275403 -0.941795 0.182410 20 6 0 -4.759811 -0.387376 -2.124194 21 6 0 -3.227284 2.461613 1.316803 22 6 0 2.399121 -1.256203 2.404363 23 6 0 -5.667104 -0.739847 -1.134729 24 6 0 3.931034 -0.573823 0.499593 25 6 0 -2.812042 3.580254 -0.395623 26 6 0 5.129832 -0.655491 1.223748 27 6 0 3.964122 -0.089710 -0.816934 28 6 0 6.329470 -0.255691 0.656723 29 6 0 5.158984 0.311311 -1.394553 30 6 0 6.349581 0.232048 -0.658455 31 6 0 7.584881 0.644225 -1.247511 32 1 0 -1.542632 -2.019848 1.054489 33 1 0 -0.300451 1.052196 1.158487 34 1 0 -1.726036 0.385131 1.988279 35 1 0 -0.126064 -2.143101 -1.657133 36 1 0 -1.792347 -2.676708 -1.350646 37 1 0 -0.432892 -3.524757 -0.586505 38 1 0 -0.969626 1.204759 -1.298567 39 1 0 -2.689633 0.037787 -2.525142 40 1 0 -5.988799 -1.215297 0.951094 41 1 0 -5.101277 -0.239690 -3.142956 42 1 0 -3.649759 2.040211 2.217954 43 1 0 3.081135 -1.233103 3.242843 44 1 0 -2.880754 4.322621 -1.178487 45 1 0 5.131370 -1.047060 2.236264 46 1 0 3.035139 -0.032070 -1.374362 47 1 0 7.254508 -0.322906 1.220350 48 1 0 5.179375 0.688133 -2.412222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443494 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558926 4.266601 6.299780 0.000000 5 N 4.998838 3.442584 6.054511 2.947405 0.000000 6 N 2.562470 5.324256 8.682631 3.059110 4.796735 7 N 5.879787 4.574029 6.348972 2.793786 1.350469 8 N 7.090680 4.602927 5.845306 4.737501 2.188791 9 N 9.348451 12.788384 15.667159 9.403144 11.027979 10 C 3.819709 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367645 2.394352 3.813486 12 C 3.595587 2.907617 6.363842 2.406878 1.443882 13 C 4.992525 2.372978 4.137125 2.422793 2.827205 14 C 3.952138 4.147238 6.399759 2.816481 4.995620 15 C 1.750776 4.153399 7.826522 2.989375 4.285523 16 C 5.224042 1.355136 3.593891 3.736507 3.319292 17 C 6.226583 3.619240 3.615195 2.750174 3.604292 18 C 2.538183 6.239462 9.936001 4.302076 5.611457 19 C 6.539889 2.339395 2.347080 4.867657 4.348021 20 C 7.383138 4.115795 2.357955 4.138648 4.572131 21 C 5.877054 3.475893 5.731604 4.168551 1.341924 22 C 1.713894 5.995720 10.129638 5.049025 5.793263 23 C 7.492605 3.596909 1.341143 4.996330 4.860667 24 C 3.977811 7.603911 11.070414 5.075733 6.564114 25 C 7.021220 5.092432 6.191986 3.991660 2.086440 26 C 4.708228 8.708391 12.385853 6.452658 7.719718 27 C 4.964738 8.000440 10.973657 4.764837 6.605810 28 C 6.082118 9.973179 13.472178 7.362946 8.731225 29 C 6.284173 9.359049 12.180600 5.932672 7.760059 30 C 6.762408 10.268875 13.382238 7.143038 8.752155 31 C 8.187732 11.653936 14.629081 8.365086 9.987767 32 H 2.799489 2.380473 6.075048 3.308997 4.055030 33 H 3.259628 3.880118 7.413362 2.557686 2.075297 34 H 3.275453 2.287056 6.392478 3.354552 2.058628 35 H 4.394585 4.987537 6.952225 2.517430 5.172427 36 H 4.823997 3.969112 5.469438 3.103875 5.121490 37 H 3.893218 4.672197 7.092065 3.844780 5.910826 38 H 5.153868 4.562923 6.350554 0.976455 2.469517 39 H 6.420449 4.494241 4.502813 2.327720 3.852891 40 H 6.956524 2.578315 2.610068 5.840512 5.032543 41 H 8.336567 5.200119 2.599406 4.761606 5.389341 42 H 5.765106 3.044191 5.746476 4.830973 2.129330 43 H 2.451460 6.803930 11.090199 6.082888 6.595916 44 H 7.966712 6.094436 6.628042 4.585486 3.127499 45 H 4.442547 8.700165 12.643261 6.964334 7.988921 46 H 4.885518 7.361782 10.034233 3.819584 5.919185 47 H 6.788877 10.843515 14.476038 8.409292 9.655111 48 H 7.107343 9.824857 12.281515 6.083361 8.049576 6 7 8 9 10 6 N 0.000000 7 N 5.103210 0.000000 8 N 6.963768 2.256432 0.000000 9 N 7.600624 10.649583 12.757218 0.000000 10 C 3.181544 2.946482 4.380437 10.282211 0.000000 11 C 2.481472 4.441095 5.821831 10.018448 1.556813 12 C 3.542383 2.417774 3.596316 10.326854 1.549607 13 C 4.625548 3.312490 4.120319 11.714473 1.531715 14 C 3.005884 5.362951 6.863226 10.067708 2.545497 15 C 1.296140 4.891764 6.455071 8.858929 2.527481 16 C 5.494207 4.140871 4.273512 12.836686 2.570995 17 C 5.437151 3.609935 4.433652 12.073916 2.543586 18 C 1.375197 5.967505 7.768286 6.859861 4.373477 19 C 6.826183 5.034093 4.723739 14.127939 3.861135 20 C 6.779562 4.595397 4.869370 13.426095 3.838689 21 C 6.039345 2.199213 1.322424 12.292817 3.504600 22 C 2.313879 6.416322 7.924830 7.771257 4.749341 23 C 7.357385 5.200962 4.985941 14.373147 4.327580 24 C 2.447093 6.680374 8.640836 5.392371 5.469678 25 C 6.416083 1.323813 1.353091 11.770698 4.038212 26 C 3.732654 7.887047 9.767125 4.832300 6.770295 27 C 2.823602 6.444528 8.575369 4.834664 5.503623 28 C 4.867318 8.737909 10.700417 3.509382 7.860370 29 C 4.207661 7.456290 9.620773 3.511749 6.795064 30 C 5.060684 8.548536 10.636584 2.592397 7.874582 31 C 6.455771 9.677375 11.782383 1.163117 9.189409 32 H 3.327603 4.928404 5.928497 10.927493 2.141950 33 H 2.962251 2.713229 4.211471 9.347400 2.162824 34 H 3.982565 3.298021 3.918900 10.980884 2.202739 35 H 2.758505 5.284888 7.046353 9.259454 2.814431 36 H 4.038093 5.455709 6.747072 11.014372 2.760775 37 H 3.258827 6.373953 7.828262 10.149532 3.496716 38 H 3.740507 1.953303 4.042311 9.572337 1.929180 39 H 5.193233 3.523890 4.778974 11.347633 2.703758 40 H 7.570606 5.853360 5.242608 14.984723 4.725327 41 H 7.517229 5.192418 5.483856 13.818883 4.710510 42 H 6.371659 3.226844 2.152265 12.903563 3.902734 43 H 3.357239 7.251083 8.663004 7.742009 5.762911 44 H 7.132973 2.102480 2.148238 11.960896 4.873173 45 H 4.091731 8.321633 10.052768 5.636732 7.076951 46 H 2.444743 5.667260 7.853653 5.657752 4.703853 47 H 5.835230 9.704721 11.608649 3.487455 8.849249 48 H 4.842000 7.573332 9.788587 3.491752 7.115575 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482293 17 C 3.550555 3.642472 1.395775 3.601657 4.884644 18 C 3.663709 4.373637 5.853220 4.278157 2.216762 19 C 4.447357 4.371851 2.449456 4.873489 5.823140 20 C 4.730511 4.799567 2.439733 4.669543 6.144467 21 C 4.799525 2.524810 3.397126 5.990145 5.388676 22 C 3.912754 4.485398 6.146257 4.781226 2.437355 23 C 5.070583 5.068841 2.795994 5.193441 6.515971 24 C 4.920836 5.486474 6.971305 5.317295 3.576346 25 C 5.569213 3.463472 4.003482 6.467330 6.133067 26 C 6.151734 6.646255 8.278821 6.580470 4.721858 27 C 5.191326 5.704647 6.952374 5.363962 4.109773 28 C 7.340059 7.765143 9.369789 7.652361 5.968854 29 C 6.552473 6.973216 8.216023 6.630100 5.495409 30 C 7.515826 7.910959 9.345827 7.677570 6.295675 31 C 8.889097 9.231033 10.638659 8.981223 7.706391 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741915 1.088946 2.866476 4.219519 3.052873 35 H 2.160986 4.174180 3.533960 1.090877 2.732916 36 H 2.169506 4.237268 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709343 3.775491 3.728408 39 H 3.728232 3.887079 2.129099 3.586934 4.898418 40 H 5.167060 5.049547 3.426738 5.665438 6.474272 41 H 5.611495 5.714214 3.426394 5.367359 6.999817 42 H 4.961071 2.863639 3.702397 6.235241 5.549647 43 H 4.950102 5.346895 7.144500 5.831238 3.498585 44 H 6.419992 4.446146 4.796318 7.181422 6.979361 45 H 6.339327 6.845390 8.564273 6.879354 4.850027 46 H 4.532387 5.080785 6.087437 4.612838 3.698061 47 H 8.283567 8.682877 10.364395 8.624580 6.868905 48 H 7.016646 7.394579 8.453138 6.966587 6.129118 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785609 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418196 4.103058 6.809813 4.130960 4.722906 22 C 6.634617 7.237747 1.373191 7.995889 8.515456 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866106 7.703991 1.467808 9.219245 9.080188 25 C 4.583482 4.098608 7.262497 5.181814 4.745930 26 C 9.093470 9.071748 2.508740 10.461131 10.444407 27 C 8.031934 7.449367 2.476685 9.332392 8.826355 28 C 10.276631 10.049845 3.777742 11.634809 11.433416 29 C 9.346396 8.606791 3.756700 10.627018 9.970107 30 C 10.394022 9.846145 4.267507 11.714316 11.222775 31 C 11.732656 11.054490 5.696758 13.036373 12.418703 32 H 2.754104 3.837007 4.316357 3.981996 4.808246 33 H 4.122629 4.470439 3.578364 5.447832 5.721386 34 H 2.913906 4.171442 4.667890 4.197607 5.168461 35 H 4.574478 3.812152 4.068038 5.598459 4.977181 36 H 3.397580 2.968707 5.339139 4.182327 3.826913 37 H 4.575661 4.603041 4.330641 5.541916 5.561464 38 H 3.983905 2.881600 4.847937 5.033954 4.193096 39 H 3.353242 1.084438 6.520217 3.869965 2.151084 40 H 2.154526 3.869361 8.638892 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321686 4.597422 7.073044 3.959611 5.097023 43 H 7.551609 8.273534 2.218441 8.904091 9.539433 44 H 5.464850 4.624643 7.983970 5.941419 5.158419 45 H 9.236173 9.481602 2.741120 10.608031 10.829785 46 H 7.248694 6.472822 2.661148 8.503896 7.838988 47 H 11.220540 11.088752 4.656949 12.588050 12.471327 48 H 9.671666 8.674382 4.626699 10.894547 10.001355 21 22 23 24 25 21 C 0.000000 22 C 6.830913 0.000000 23 C 4.712969 8.823592 0.000000 24 C 7.818134 2.537824 9.737701 0.000000 25 C 2.087147 7.641168 5.230768 7.970372 0.000000 26 C 8.919999 3.035044 11.051848 1.402920 9.145340 27 C 7.923282 3.766522 9.658373 1.403105 7.717676 28 C 9.957459 4.416211 12.139254 2.424540 9.969410 29 C 9.072196 4.950324 10.880102 2.424688 8.673010 30 C 10.029404 5.215542 12.065328 2.799977 9.757812 31 C 11.259729 6.621172 13.324544 4.229256 10.837065 32 H 4.794826 4.235886 4.841729 5.688578 5.922446 33 H 3.252364 3.764120 6.105016 4.580780 3.887727 34 H 2.648849 4.459151 5.152744 5.927750 4.131731 35 H 6.298035 4.864041 5.739787 4.855321 6.446912 36 H 5.964618 5.803992 4.337256 6.372017 6.411039 37 H 6.875161 4.702332 5.954263 5.378799 7.495197 38 H 3.676528 5.578214 5.086711 5.514817 3.138914 39 H 4.574336 7.202072 3.376877 7.304541 4.135083 40 H 4.612957 8.512981 2.163377 9.950800 5.907854 41 H 5.540608 9.384136 2.145529 9.744868 5.232629 42 H 1.080805 6.891302 4.799884 8.200876 3.147107 43 H 7.560206 1.081076 9.794801 2.946591 8.434238 44 H 3.132076 8.475681 5.778775 8.555208 1.081067 45 H 9.111712 2.745393 11.316581 2.163512 9.562251 46 H 7.258014 4.022659 8.734266 2.146587 6.942358 47 H 10.845774 5.084065 13.141092 3.409975 10.917026 48 H 9.366043 5.891498 11.014409 3.410213 8.734631 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812628 6.127968 8.077157 7.506249 8.384047 33 H 5.692840 4.836612 6.776296 6.072261 6.942395 34 H 6.976412 6.361807 8.189925 7.671539 8.499660 35 H 6.175508 4.653167 7.112676 5.833080 6.969410 36 H 7.656982 6.333588 8.709464 7.566452 8.673579 37 H 6.515643 5.584477 7.613275 6.829161 7.753754 38 H 6.857550 5.123425 7.696290 6.194137 7.411255 39 H 8.699358 6.870712 9.568417 7.934345 9.231990 40 H 11.136052 10.171209 12.359095 11.493722 12.526814 41 H 11.131782 9.360252 12.045737 10.422738 11.726782 42 H 9.237774 8.468665 10.358263 9.676428 10.560776 43 H 2.933861 4.309153 4.265563 5.311131 5.296181 44 H 9.732514 8.151792 10.447831 8.987474 10.109516 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254316 3.315311 0.000000 34 H 9.860560 2.586412 1.779276 0.000000 35 H 8.209485 3.061822 4.262400 4.716026 0.000000 36 H 9.948449 2.505692 4.735634 4.530747 1.776280 37 H 9.061017 2.487798 4.900107 4.856847 1.774644 38 H 8.573004 4.032778 2.551114 3.470922 3.471071 39 H 10.371390 4.285234 4.506256 4.628190 3.475859 40 H 13.875751 4.519556 6.127139 4.669932 6.483466 41 H 12.857395 5.783724 6.574139 6.173510 5.530225 42 H 11.839567 4.719928 3.649179 2.548088 6.703195 43 H 6.631090 5.175624 4.582822 5.225085 5.926549 44 H 11.093461 6.855922 4.776515 5.183204 7.044358 45 H 4.584413 6.847278 5.922260 7.009757 6.633284 46 H 4.601479 5.550367 4.326329 5.843818 3.811774 47 H 2.671109 8.960848 7.679332 9.041084 8.128091 48 H 2.673002 8.033469 6.550649 8.193956 6.060835 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812841 0.000000 39 H 3.090800 4.641434 2.413449 0.000000 40 H 5.004392 6.210147 6.009137 4.953679 0.000000 41 H 4.483353 6.254672 4.749604 2.504938 4.301250 42 H 6.199533 7.012995 4.499667 5.237223 4.204090 43 H 6.850909 5.680138 6.555627 8.257516 9.355005 44 H 7.085540 8.241591 3.658947 4.495533 6.698028 45 H 7.966149 6.713272 7.401883 9.220410 11.195450 46 H 5.504480 4.984659 4.192092 5.839708 9.393574 47 H 9.695153 8.521309 8.735851 10.632250 13.276070 48 H 7.813706 7.251153 6.270355 7.896644 11.817912 41 42 43 44 45 41 H 0.000000 42 H 6.003683 0.000000 43 H 10.426752 7.554464 0.000000 44 H 5.441005 4.163721 9.271373 0.000000 45 H 11.588568 9.308051 2.291566 10.231722 0.000000 46 H 8.329003 7.866826 4.771078 7.348435 4.296628 47 H 13.103846 11.201901 4.726095 11.404336 2.462559 48 H 10.348267 10.060828 6.330364 8.927334 4.962018 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864659 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3649595956 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3106156817 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3295. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2248 2096. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3295. Iteration 1 A^-1*A deviation from orthogonality is 4.03D-15 for 2815 2466. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000323 -0.000000811 -0.000000607 2 9 0.000000233 -0.000000269 0.000000308 3 9 -0.000000281 0.000000901 0.000000889 4 8 -0.000000162 0.000000411 0.000000231 5 7 0.000000240 -0.000000043 0.000000897 6 7 -0.000000044 -0.000000185 -0.000000565 7 7 0.000000145 0.000000216 0.000001108 8 7 0.000000344 0.000000073 0.000001655 9 7 -0.000000169 -0.000000116 -0.000001103 10 6 -0.000000016 0.000000115 0.000000171 11 6 -0.000000079 -0.000000005 -0.000000297 12 6 0.000000236 -0.000000206 0.000000478 13 6 -0.000000109 0.000000331 0.000000369 14 6 -0.000000304 0.000000293 -0.000000600 15 6 0.000000053 -0.000000329 -0.000000460 16 6 0.000000042 0.000000131 0.000000409 17 6 -0.000000279 0.000000736 0.000000533 18 6 0.000000105 -0.000000511 -0.000000689 19 6 -0.000000011 0.000000309 0.000000616 20 6 -0.000000346 0.000000937 0.000000673 21 6 0.000000417 -0.000000182 0.000001265 22 6 0.000000313 -0.000000892 -0.000000705 23 6 -0.000000252 0.000000717 0.000000702 24 6 0.000000076 -0.000000442 -0.000000784 25 6 0.000000229 0.000000275 0.000001482 26 6 0.000000217 -0.000000724 -0.000001009 27 6 -0.000000091 -0.000000036 -0.000000693 28 6 0.000000119 -0.000000599 -0.000001237 29 6 -0.000000040 0.000000030 -0.000000658 30 6 -0.000000011 -0.000000253 -0.000000973 31 6 -0.000000401 -0.000000280 -0.000000902 32 1 0.000000039 -0.000000203 -0.000000316 33 1 0.000000278 -0.000000335 0.000000372 34 1 0.000000365 -0.000000460 0.000000399 35 1 -0.000000417 0.000000470 -0.000000574 36 1 -0.000000397 0.000000503 -0.000000469 37 1 -0.000000336 0.000000183 -0.000000927 38 1 -0.000000118 0.000000422 0.000000511 39 1 -0.000000403 0.000000906 0.000000463 40 1 0.000000070 0.000000140 0.000000628 41 1 -0.000000516 0.000001255 0.000000773 42 1 0.000000516 -0.000000393 0.000001186 43 1 0.000000446 -0.000001174 -0.000000833 44 1 0.000000130 0.000000536 0.000001721 45 1 0.000000290 -0.000001035 -0.000001114 46 1 -0.000000235 0.000000176 -0.000000475 47 1 0.000000144 -0.000000897 -0.000001266 48 1 -0.000000348 0.000000311 -0.000000582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001721 RMS 0.000000590 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 0.000000027 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 79 DE= -2.59D-11 DEPred=-1.57D-11 R= 1.65D+00 Trust test= 1.65D+00 RLast= 6.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00170 0.00304 0.00369 0.00466 0.00545 Eigenvalues --- 0.00841 0.01007 0.01301 0.01411 0.01522 Eigenvalues --- 0.01812 0.01863 0.01911 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02163 0.02173 Eigenvalues --- 0.02177 0.02196 0.02201 0.02213 0.02223 Eigenvalues --- 0.02241 0.02244 0.02255 0.02264 0.02437 Eigenvalues --- 0.02474 0.02507 0.02586 0.02817 0.04002 Eigenvalues --- 0.04768 0.04983 0.05071 0.05483 0.05646 Eigenvalues --- 0.05681 0.05700 0.05931 0.06587 0.06730 Eigenvalues --- 0.07452 0.08006 0.08330 0.09211 0.12492 Eigenvalues --- 0.14604 0.15133 0.15816 0.15930 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16015 Eigenvalues --- 0.16019 0.16087 0.16220 0.16636 0.17058 Eigenvalues --- 0.17354 0.19553 0.20353 0.21825 0.22241 Eigenvalues --- 0.22660 0.22812 0.23383 0.23874 0.24061 Eigenvalues --- 0.24569 0.24687 0.24836 0.24996 0.25027 Eigenvalues --- 0.25182 0.25698 0.25866 0.26470 0.27380 Eigenvalues --- 0.28278 0.29059 0.29598 0.31689 0.31952 Eigenvalues --- 0.32863 0.33511 0.34243 0.34417 0.34453 Eigenvalues --- 0.34479 0.34647 0.34759 0.35075 0.35323 Eigenvalues --- 0.35347 0.35374 0.35442 0.35482 0.35544 Eigenvalues --- 0.35690 0.35899 0.35977 0.36083 0.36211 Eigenvalues --- 0.37251 0.41124 0.41846 0.42336 0.42748 Eigenvalues --- 0.42927 0.44757 0.45009 0.45363 0.46072 Eigenvalues --- 0.46498 0.46673 0.47038 0.47473 0.47763 Eigenvalues --- 0.48657 0.49166 0.49693 0.50236 0.52600 Eigenvalues --- 0.52838 0.53987 0.55161 0.56305 0.60703 Eigenvalues --- 0.64534 0.66042 1.26212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-8.84134529D-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= 1.70384669D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001864 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 -0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 -0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 -0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 -0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 -0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 -0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 -0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59495 0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 -0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A4 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 -0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 -0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 -0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 -0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 -0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 -0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 -0.00000 0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 -0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88471 A21 1.91835 -0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 0.00000 0.00000 -0.00000 -0.00000 1.90272 A23 1.88349 0.00000 0.00000 0.00000 0.00000 1.88349 A24 1.89623 0.00000 0.00000 -0.00000 -0.00000 1.89623 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90749 -0.00000 0.00000 -0.00000 -0.00000 1.90749 A27 2.14424 -0.00000 0.00000 0.00000 0.00000 2.14424 A28 2.10457 0.00000 0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 -0.00000 0.00000 -0.00000 -0.00000 2.03435 A30 1.91942 0.00000 0.00000 -0.00000 -0.00000 1.91942 A31 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A32 1.92369 -0.00000 0.00000 0.00000 0.00000 1.92369 A33 1.89949 -0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89705 0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89485 -0.00000 0.00000 -0.00000 -0.00000 1.89485 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A38 2.17768 0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04553 0.00000 0.00000 -0.00000 -0.00000 2.04553 A41 2.15577 0.00000 0.00000 0.00000 0.00000 2.15578 A42 2.13192 0.00000 0.00000 -0.00000 -0.00000 2.13191 A43 2.05488 0.00000 0.00000 -0.00000 -0.00000 2.05488 A44 2.09637 -0.00000 0.00000 0.00000 0.00000 2.09637 A45 2.00160 -0.00000 0.00000 0.00000 0.00000 2.00160 A46 2.07282 0.00000 0.00000 0.00000 0.00000 2.07282 A47 2.20865 0.00000 0.00000 -0.00000 -0.00000 2.20865 A48 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 A49 2.11211 0.00000 0.00000 -0.00000 -0.00000 2.11211 A50 2.12194 -0.00000 0.00000 0.00000 0.00000 2.12194 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12322 0.00000 0.00000 0.00000 0.00000 2.12322 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 1.92807 -0.00000 0.00000 0.00000 0.00000 1.92807 A55 2.14073 0.00000 0.00000 -0.00000 -0.00000 2.14073 A56 2.21437 0.00000 0.00000 -0.00000 -0.00000 2.21437 A57 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A58 2.11025 -0.00000 0.00000 0.00000 0.00000 2.11025 A59 2.25088 0.00000 0.00000 -0.00000 -0.00000 2.25087 A60 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08615 0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 -0.00000 0.00000 0.00000 0.00000 2.12777 A63 2.12607 0.00000 0.00000 -0.00000 -0.00000 2.12607 A64 2.08080 0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.07631 -0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 -0.00000 0.00000 -0.00000 -0.00000 2.00532 A67 2.12209 -0.00000 0.00000 0.00000 0.00000 2.12209 A68 2.15574 0.00000 0.00000 -0.00000 -0.00000 2.15574 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 -0.00000 0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07171 -0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 0.00000 0.00000 0.00000 0.00000 2.10427 A75 2.09013 0.00000 0.00000 -0.00000 -0.00000 2.09013 A76 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A77 2.08999 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.975038D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748935 -1.664389 2.622775 2 9 0 -3.555853 -0.969120 1.768343 3 9 0 -6.961813 -0.892990 -1.449279 4 8 0 -0.770954 0.251582 -1.224668 5 7 0 -2.109157 1.983787 0.749129 6 7 0 1.548943 -1.080076 0.259553 7 7 0 -1.832910 2.689714 -0.368512 8 7 0 -3.694806 3.487539 0.625624 9 7 0 8.590526 0.980015 -1.725798 10 6 0 -1.492861 -0.226087 -0.115077 11 6 0 -0.877929 -1.596630 0.293750 12 6 0 -1.355126 0.789134 1.047522 13 6 0 -2.971501 -0.419453 -0.464911 14 6 0 -0.803470 -2.546290 -0.903083 15 6 0 0.481907 -1.425985 0.908985 16 6 0 -3.932427 -0.776904 0.480850 17 6 0 -3.422348 -0.231638 -1.772447 18 6 0 2.645810 -0.977209 1.082638 19 6 0 -5.275403 -0.941792 0.182415 20 6 0 -4.759812 -0.387383 -2.124192 21 6 0 -3.227280 2.461618 1.316790 22 6 0 2.399122 -1.256205 2.404364 23 6 0 -5.667105 -0.739849 -1.134725 24 6 0 3.931033 -0.573823 0.499594 25 6 0 -2.812036 3.580252 -0.395638 26 6 0 5.129836 -0.655522 1.223737 27 6 0 3.964115 -0.089675 -0.816921 28 6 0 6.329473 -0.255719 0.656713 29 6 0 5.158977 0.311349 -1.394538 30 6 0 6.349578 0.232055 -0.658451 31 6 0 7.584877 0.644236 -1.247506 32 1 0 -1.542633 -2.019846 1.054495 33 1 0 -0.300448 1.052197 1.158481 34 1 0 -1.726034 0.385138 1.988276 35 1 0 -0.126066 -2.143110 -1.657127 36 1 0 -1.792349 -2.676714 -1.350637 37 1 0 -0.432895 -3.524762 -0.586495 38 1 0 -0.969624 1.204752 -1.298572 39 1 0 -2.689633 0.037775 -2.525143 40 1 0 -5.988798 -1.215290 0.951101 41 1 0 -5.101278 -0.239701 -3.142954 42 1 0 -3.649757 2.040219 2.217942 43 1 0 3.081137 -1.233102 3.242843 44 1 0 -2.880747 4.322617 -1.178505 45 1 0 5.131378 -1.047121 2.236242 46 1 0 3.035129 -0.032012 -1.374340 47 1 0 7.254515 -0.322959 1.220331 48 1 0 5.179363 0.688198 -2.412197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443495 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558928 4.266601 6.299780 0.000000 5 N 4.998843 3.442584 6.054511 2.947404 0.000000 6 N 2.562470 5.324255 8.682630 3.059109 4.796732 7 N 5.879791 4.574030 6.348974 2.793786 1.350469 8 N 7.090685 4.602926 5.845305 4.737499 2.188791 9 N 9.348449 12.788380 15.667158 9.403141 11.027966 10 C 3.819711 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120812 6.367644 2.394353 3.813486 12 C 3.595591 2.907617 6.363842 2.406878 1.443882 13 C 4.992526 2.372978 4.137125 2.422793 2.827205 14 C 3.952136 4.147239 6.399759 2.816480 4.995620 15 C 1.750776 4.153399 7.826522 2.989375 4.285523 16 C 5.224043 1.355136 3.593891 3.736507 3.319292 17 C 6.226585 3.619240 3.615195 2.750173 3.604292 18 C 2.538183 6.239461 9.936001 4.302077 5.611456 19 C 6.539889 2.339395 2.347080 4.867657 4.348021 20 C 7.383138 4.115795 2.357955 4.138648 4.572132 21 C 5.877059 3.475891 5.731603 4.168549 1.341924 22 C 1.713894 5.995720 10.129639 5.049027 5.793266 23 C 7.492606 3.596909 1.341143 4.996330 4.860667 24 C 3.977811 7.603909 11.070414 5.075732 6.564110 25 C 7.021225 5.092432 6.191987 3.991659 2.086440 26 C 4.708228 8.708394 12.385853 6.452662 7.719730 27 C 4.964737 8.000432 10.973654 4.764829 6.605785 28 C 6.082118 9.973180 13.472179 7.362949 8.731232 29 C 6.284172 9.359042 12.180598 5.932665 7.760034 30 C 6.762407 10.268871 13.382237 7.143036 8.752146 31 C 8.187730 11.653932 14.629079 8.365083 9.987755 32 H 2.799489 2.380474 6.075047 3.308997 4.055031 33 H 3.259633 3.880118 7.413362 2.557686 2.075297 34 H 3.275457 2.287055 6.392478 3.354552 2.058628 35 H 4.394583 4.987538 6.952225 2.517430 5.172426 36 H 4.823995 3.969113 5.469438 3.103875 5.121490 37 H 3.893215 4.672198 7.092065 3.844780 5.910826 38 H 5.153871 4.562923 6.350556 0.976454 2.469517 39 H 6.420450 4.494241 4.502813 2.327720 3.852892 40 H 6.956525 2.578315 2.610069 5.840512 5.032544 41 H 8.336568 5.200119 2.599406 4.761606 5.389341 42 H 5.765111 3.044188 5.746472 4.830972 2.129330 43 H 2.451461 6.803930 11.090200 6.082890 6.595918 44 H 7.966716 6.094437 6.628044 4.585485 3.127499 45 H 4.442548 8.700171 12.643262 6.964341 7.988946 46 H 4.885516 7.361770 10.034228 3.819567 5.919142 47 H 6.788878 10.843518 14.476040 8.409297 9.655127 48 H 7.107341 9.824847 12.281511 6.083349 8.049538 6 7 8 9 10 6 N 0.000000 7 N 5.103206 0.000000 8 N 6.963765 2.256432 0.000000 9 N 7.600624 10.649569 12.757203 0.000000 10 C 3.181542 2.946483 4.380436 10.282207 0.000000 11 C 2.481472 4.441095 5.821830 10.018449 1.556813 12 C 3.542381 2.417774 3.596316 10.326845 1.549607 13 C 4.625547 3.312492 4.120318 11.714470 1.531715 14 C 3.005886 5.362952 6.863225 10.067713 2.545497 15 C 1.296140 4.891764 6.455071 8.858929 2.527481 16 C 5.494206 4.140873 4.273511 12.836682 2.570995 17 C 5.437150 3.609937 4.433650 12.073915 2.543586 18 C 1.375197 5.967503 7.768285 6.859860 4.373477 19 C 6.826182 5.034095 4.723737 14.127937 3.861135 20 C 6.779561 4.595400 4.869368 13.426094 3.838689 21 C 6.039342 2.199213 1.322424 12.292804 3.504599 22 C 2.313880 6.416324 7.924833 7.771255 4.749342 23 C 7.357384 5.200965 4.985940 14.373146 4.327580 24 C 2.447094 6.680368 8.640831 5.392370 5.469677 25 C 6.416079 1.323813 1.353091 11.770682 4.038212 26 C 3.732652 7.887059 9.767139 4.832299 6.770299 27 C 2.823605 6.444500 8.575340 4.834664 5.503614 28 C 4.867317 8.737915 10.700426 3.509381 7.860372 29 C 4.207663 7.456261 9.620743 3.511748 6.795057 30 C 5.060684 8.548524 10.636573 2.592396 7.874579 31 C 6.455771 9.677362 11.782370 1.163117 9.189406 32 H 3.327603 4.928404 5.928496 10.927493 2.141950 33 H 2.962247 2.713228 4.211471 9.347390 2.162824 34 H 3.982563 3.298021 3.918900 10.980875 2.202739 35 H 2.758507 5.284887 7.046351 9.259460 2.814431 36 H 4.038093 5.455710 6.747071 11.014377 2.760775 37 H 3.258829 6.373953 7.828261 10.149539 3.496716 38 H 3.740504 1.953302 4.042309 9.572330 1.929180 39 H 5.193232 3.523892 4.778972 11.347632 2.703758 40 H 7.570605 5.853361 5.242607 14.984720 4.725327 41 H 7.517229 5.192421 5.483854 13.818883 4.710510 42 H 6.371657 3.226844 2.152265 12.903552 3.902733 43 H 3.357239 7.251085 8.663007 7.742005 5.762913 44 H 7.132970 2.102480 2.148238 11.960878 4.873173 45 H 4.091726 8.321657 10.052798 5.636732 7.076958 46 H 2.444749 5.667212 7.853605 5.657752 4.703838 47 H 5.835227 9.704737 11.608670 3.487455 8.849253 48 H 4.842003 7.573288 9.788541 3.491752 7.115563 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529642 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851801 4.482293 17 C 3.550555 3.642472 1.395775 3.601656 4.884644 18 C 3.663709 4.373636 5.853220 4.278157 2.216762 19 C 4.447357 4.371851 2.449456 4.873489 5.823140 20 C 4.730511 4.799567 2.439733 4.669542 6.144466 21 C 4.799524 2.524810 3.397124 5.990144 5.388676 22 C 3.912754 4.485400 6.146258 4.781225 2.437355 23 C 5.070583 5.068841 2.795994 5.193441 6.515970 24 C 4.920836 5.486470 6.971304 5.317297 3.576346 25 C 5.569213 3.463471 4.003482 6.467329 6.133067 26 C 6.151731 6.646263 8.278823 6.580462 4.721856 27 C 5.191329 5.704628 6.952369 5.363976 4.109774 28 C 7.340057 7.765148 9.369790 7.652356 5.968852 29 C 6.552476 6.973197 8.216018 6.630113 5.495410 30 C 7.515826 7.910952 9.345825 7.677574 6.295675 31 C 8.889097 9.231024 10.638656 8.981227 7.706391 32 H 1.095297 2.815241 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741916 1.088946 2.866476 4.219519 3.052873 35 H 2.160986 4.174179 3.533960 1.090877 2.732916 36 H 2.169506 4.237268 2.696320 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709344 3.775491 3.728408 39 H 3.728232 3.887079 2.129099 3.586933 4.898418 40 H 5.167060 5.049547 3.426738 5.665438 6.474271 41 H 5.611494 5.714214 3.426394 5.367358 6.999817 42 H 4.961070 2.863639 3.702394 6.235239 5.549647 43 H 4.950102 5.346897 7.144501 5.831238 3.498585 44 H 6.419992 4.446146 4.796319 7.181421 6.979360 45 H 6.339322 6.845409 8.564277 6.879337 4.850024 46 H 4.532392 5.080752 6.087427 4.612864 3.698064 47 H 8.283565 8.682888 10.364399 8.624570 6.868903 48 H 7.016650 7.394552 8.453129 6.966608 6.129120 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608742 6.747587 0.000000 19 C 1.385581 2.785609 7.972281 0.000000 20 C 2.760894 1.391686 8.091655 2.427681 0.000000 21 C 3.418194 4.103056 6.809812 4.130958 4.722904 22 C 6.634617 7.237748 1.373191 7.995889 8.515457 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866105 7.703991 1.467808 9.219244 9.080187 25 C 4.583483 4.098608 7.262495 5.181815 4.745931 26 C 9.093472 9.071750 2.508740 10.461132 10.444408 27 C 8.031928 7.449363 2.476685 9.332388 8.826352 28 C 10.276632 10.049847 3.777742 11.634810 11.433417 29 C 9.346390 8.606787 3.756700 10.627014 9.970105 30 C 10.394020 9.846143 4.267507 11.714314 11.222774 31 C 11.732653 11.054489 5.696757 13.036371 12.418702 32 H 2.754104 3.837006 4.316357 3.981996 4.808246 33 H 4.122629 4.470440 3.578363 5.447832 5.721386 34 H 2.913906 4.171443 4.667889 4.197607 5.168461 35 H 4.574478 3.812151 4.068038 5.598459 4.977181 36 H 3.397581 2.968706 5.339139 4.182327 3.826912 37 H 4.575662 4.603040 4.330641 5.541916 5.561463 38 H 3.983906 2.881602 4.847936 5.033955 4.193097 39 H 3.353242 1.084438 6.520217 3.869965 2.151084 40 H 2.154526 3.869361 8.638891 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321682 4.597419 7.073044 3.959607 5.097019 43 H 7.551610 8.273535 2.218440 8.904091 9.539433 44 H 5.464851 4.624644 7.983968 5.941421 5.158421 45 H 9.236178 9.481604 2.741119 10.608034 10.829786 46 H 7.248685 6.472816 2.661148 8.503888 7.838984 47 H 11.220543 11.088754 4.656948 12.588053 12.471329 48 H 9.671658 8.674377 4.626699 10.894540 10.001351 21 22 23 24 25 21 C 0.000000 22 C 6.830916 0.000000 23 C 4.712967 8.823592 0.000000 24 C 7.818130 2.537823 9.737700 0.000000 25 C 2.087147 7.641171 5.230769 7.970367 0.000000 26 C 8.920012 3.035045 11.051849 1.402920 9.145353 27 C 7.923256 3.766520 9.658370 1.403105 7.717646 28 C 9.957467 4.416211 12.139255 2.424540 9.969418 29 C 9.072170 4.950322 10.880099 2.424688 8.672979 30 C 10.029394 5.215541 12.065326 2.799977 9.757800 31 C 11.259717 6.621170 13.324542 4.229256 10.837051 32 H 4.794826 4.235886 4.841729 5.688578 5.922446 33 H 3.252364 3.764123 6.105016 4.580776 3.887727 34 H 2.648850 4.459152 5.152744 5.927747 4.131732 35 H 6.298034 4.864040 5.739787 4.855323 6.446911 36 H 5.964617 5.803991 4.337256 6.372018 6.411038 37 H 6.875160 4.702330 5.954263 5.378801 7.495196 38 H 3.676526 5.578216 5.086712 5.514814 3.138913 39 H 4.574334 7.202073 3.376877 7.304541 4.135084 40 H 4.612955 8.512981 2.163377 9.950799 5.907855 41 H 5.540606 9.384137 2.145529 9.744867 5.232630 42 H 1.080805 6.891306 4.799880 8.200873 3.147107 43 H 7.560209 1.081076 9.794801 2.946589 8.434241 44 H 3.132076 8.475684 5.778777 8.555202 1.081067 45 H 9.111740 2.745397 11.316583 2.163512 9.562280 46 H 7.257971 4.022656 8.734261 2.146587 6.942308 47 H 10.845792 5.084066 13.141094 3.409975 10.917045 48 H 9.366003 5.891494 11.014405 3.410213 8.734583 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791790 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812625 6.127971 8.077155 7.506252 8.384047 33 H 5.692851 4.836588 6.776302 6.072239 6.942386 34 H 6.976420 6.361789 8.189930 7.671522 8.499653 35 H 6.175500 4.653184 7.112671 5.833095 6.969414 36 H 7.656975 6.333601 8.709459 7.566465 8.673583 37 H 6.515631 5.584497 7.613267 6.829181 7.753760 38 H 6.857556 5.123408 7.696294 6.194120 7.411249 39 H 8.699360 6.870708 9.568419 7.934343 9.231990 40 H 11.136054 10.171204 12.359096 11.493717 12.526811 41 H 11.131783 9.360250 12.045738 10.422737 11.726782 42 H 9.237787 8.468641 10.358272 9.676404 10.560767 43 H 2.933863 4.309148 4.265564 5.311125 5.296177 44 H 9.732527 8.151760 10.447839 8.987441 10.109503 45 H 1.085596 3.406025 2.134634 3.876695 3.391099 46 H 3.395080 1.084923 3.876588 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254306 3.315311 0.000000 34 H 9.860551 2.586413 1.779276 0.000000 35 H 8.209490 3.061822 4.262399 4.716025 0.000000 36 H 9.948453 2.505692 4.735634 4.530748 1.776280 37 H 9.061024 2.487798 4.900106 4.856848 1.774644 38 H 8.572997 4.032778 2.551113 3.470921 3.471070 39 H 10.371389 4.285234 4.506256 4.628190 3.475858 40 H 13.875748 4.519556 6.127139 4.669932 6.483466 41 H 12.857395 5.783723 6.574140 6.173510 5.530224 42 H 11.839557 4.719927 3.649180 2.548088 6.703193 43 H 6.631086 5.175624 4.582825 5.225086 5.926548 44 H 11.093446 6.855922 4.776514 5.183204 7.044357 45 H 4.584413 6.847272 5.922283 7.009775 6.633267 46 H 4.601479 5.550372 4.326288 5.843789 3.811804 47 H 2.671109 8.960845 7.679346 9.041095 8.128080 48 H 2.673001 8.033473 6.550616 8.193931 6.060859 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812841 0.000000 39 H 3.090799 4.641433 2.413450 0.000000 40 H 5.004393 6.210147 6.009138 4.953679 0.000000 41 H 4.483352 6.254672 4.749606 2.504938 4.301250 42 H 6.199531 7.012994 4.499666 5.237221 4.204086 43 H 6.850909 5.680137 6.555628 8.257517 9.355006 44 H 7.085540 8.241591 3.658946 4.495534 6.698030 45 H 7.966133 6.713246 7.401896 9.220412 11.195454 46 H 5.504503 4.984696 4.192060 5.839702 9.393566 47 H 9.695143 8.521293 8.735860 10.632253 13.276072 48 H 7.813726 7.251183 6.270329 7.896639 11.817905 41 42 43 44 45 41 H 0.000000 42 H 6.003679 0.000000 43 H 10.426753 7.554468 0.000000 44 H 5.441007 4.163721 9.271375 0.000000 45 H 11.588569 9.308079 2.291576 10.231751 0.000000 46 H 8.329000 7.866787 4.771071 7.348383 4.296628 47 H 13.103847 11.201919 4.726098 11.404356 2.462559 48 H 10.348265 10.060791 6.330358 8.927282 4.962018 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3651591911 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3108152618 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2400. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1350 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2400. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2813 2466. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000304 -0.000000821 -0.000000631 2 9 0.000000237 -0.000000271 0.000000281 3 9 -0.000000256 0.000000906 0.000000899 4 8 -0.000000110 0.000000381 0.000000240 5 7 0.000000252 -0.000000136 0.000000969 6 7 -0.000000007 -0.000000149 -0.000000527 7 7 0.000000240 0.000000269 0.000001004 8 7 0.000000498 0.000000037 0.000001628 9 7 -0.000000178 -0.000000120 -0.000001102 10 6 0.000000014 0.000000077 0.000000158 11 6 -0.000000103 0.000000057 -0.000000286 12 6 0.000000275 -0.000000251 0.000000477 13 6 -0.000000106 0.000000352 0.000000391 14 6 -0.000000289 0.000000275 -0.000000608 15 6 0.000000047 -0.000000349 -0.000000437 16 6 -0.000000015 0.000000111 0.000000458 17 6 -0.000000294 0.000000736 0.000000511 18 6 0.000000114 -0.000000504 -0.000000732 19 6 0.000000034 0.000000315 0.000000628 20 6 -0.000000371 0.000000929 0.000000681 21 6 0.000000287 -0.000000042 0.000001214 22 6 0.000000338 -0.000000881 -0.000000749 23 6 -0.000000279 0.000000717 0.000000679 24 6 0.000000025 -0.000000459 -0.000000785 25 6 0.000000012 0.000000295 0.000001588 26 6 0.000000138 -0.000000718 -0.000000999 27 6 -0.000000135 -0.000000082 -0.000000649 28 6 0.000000105 -0.000000667 -0.000001018 29 6 -0.000000238 0.000000011 -0.000000749 30 6 -0.000000080 -0.000000270 -0.000000963 31 6 -0.000000083 -0.000000176 -0.000001044 32 1 0.000000035 -0.000000199 -0.000000317 33 1 0.000000299 -0.000000335 0.000000375 34 1 0.000000351 -0.000000457 0.000000398 35 1 -0.000000417 0.000000471 -0.000000575 36 1 -0.000000405 0.000000501 -0.000000477 37 1 -0.000000339 0.000000182 -0.000000924 38 1 -0.000000155 0.000000449 0.000000506 39 1 -0.000000387 0.000000917 0.000000453 40 1 0.000000068 0.000000141 0.000000615 41 1 -0.000000514 0.000001258 0.000000772 42 1 0.000000531 -0.000000409 0.000001187 43 1 0.000000444 -0.000001184 -0.000000816 44 1 0.000000163 0.000000499 0.000001735 45 1 0.000000294 -0.000000992 -0.000001100 46 1 -0.000000213 0.000000150 -0.000000475 47 1 0.000000189 -0.000000862 -0.000001249 48 1 -0.000000320 0.000000299 -0.000000634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001735 RMS 0.000000589 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 0.000000030 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 80 DE= 4.23D-11 DEPred=-3.98D-12 R=-1.06D+01 Trust test=-1.06D+01 RLast= 6.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00143 0.00319 0.00369 0.00476 0.00544 Eigenvalues --- 0.00838 0.01007 0.01318 0.01414 0.01522 Eigenvalues --- 0.01812 0.01863 0.01912 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02164 0.02173 Eigenvalues --- 0.02177 0.02196 0.02201 0.02213 0.02223 Eigenvalues --- 0.02241 0.02244 0.02255 0.02265 0.02439 Eigenvalues --- 0.02481 0.02506 0.02597 0.02816 0.04004 Eigenvalues --- 0.04779 0.04984 0.05082 0.05495 0.05646 Eigenvalues --- 0.05683 0.05701 0.05948 0.06594 0.06719 Eigenvalues --- 0.07460 0.08000 0.08338 0.09210 0.12496 Eigenvalues --- 0.14610 0.15195 0.15813 0.15939 0.15998 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16015 Eigenvalues --- 0.16018 0.16089 0.16216 0.16636 0.17052 Eigenvalues --- 0.17358 0.19549 0.20378 0.21831 0.22249 Eigenvalues --- 0.22673 0.22830 0.23386 0.23900 0.24086 Eigenvalues --- 0.24569 0.24718 0.24835 0.24996 0.25035 Eigenvalues --- 0.25190 0.25699 0.25867 0.26471 0.27366 Eigenvalues --- 0.28267 0.29065 0.29596 0.31717 0.31983 Eigenvalues --- 0.32865 0.33510 0.34235 0.34420 0.34453 Eigenvalues --- 0.34479 0.34645 0.34765 0.35075 0.35326 Eigenvalues --- 0.35347 0.35373 0.35443 0.35482 0.35545 Eigenvalues --- 0.35685 0.35900 0.35980 0.36094 0.36212 Eigenvalues --- 0.37236 0.41121 0.41857 0.42332 0.42795 Eigenvalues --- 0.42933 0.44765 0.45015 0.45385 0.46047 Eigenvalues --- 0.46501 0.46649 0.47044 0.47471 0.47764 Eigenvalues --- 0.48669 0.49151 0.49708 0.50252 0.52569 Eigenvalues --- 0.52838 0.54004 0.55193 0.56298 0.60681 Eigenvalues --- 0.64520 0.66074 1.26199 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.99000950D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42878417D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 -0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 -0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59495 0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 -0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 -0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 -0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 -0.00000 0.00000 -0.00000 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0.02595 D103 0.00896 0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11843 -0.00000 0.00000 -0.00001 -0.00001 -3.11844 D105 3.13140 0.00000 0.00000 0.00000 0.00000 3.13140 D106 -0.00692 -0.00000 0.00000 0.00000 0.00000 -0.00692 D107 -0.00747 0.00000 0.00000 0.00000 0.00000 -0.00746 D108 3.13740 -0.00000 0.00000 0.00000 0.00000 3.13741 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13922 -0.00000 0.00000 -0.00000 -0.00000 -3.13922 D111 3.12324 0.00000 0.00000 0.00001 0.00001 3.12324 D112 -0.01165 0.00000 0.00000 0.00000 0.00000 -0.01164 D113 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13818 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D116 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00007 D117 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D119 3.13304 0.00000 0.00000 0.00000 0.00000 3.13304 D120 -0.00560 0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000306 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.942912D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748932 -1.664395 2.622765 2 9 0 -3.555852 -0.969132 1.768335 3 9 0 -6.961810 -0.892980 -1.449289 4 8 0 -0.770953 0.251600 -1.224663 5 7 0 -2.109163 1.983782 0.749151 6 7 0 1.548945 -1.080074 0.259548 7 7 0 -1.832925 2.689719 -0.368486 8 7 0 -3.694821 3.487527 0.625664 9 7 0 8.590535 0.979985 -1.725808 10 6 0 -1.492860 -0.226081 -0.115077 11 6 0 -0.877928 -1.596626 0.293738 12 6 0 -1.355127 0.789130 1.047531 13 6 0 -2.971500 -0.419445 -0.464915 14 6 0 -0.803465 -2.546276 -0.903103 15 6 0 0.481907 -1.425985 0.908976 16 6 0 -3.932427 -0.776905 0.480843 17 6 0 -3.422346 -0.231621 -1.772449 18 6 0 2.645810 -0.977208 1.082635 19 6 0 -5.275402 -0.941793 0.182405 20 6 0 -4.759810 -0.387365 -2.124196 21 6 0 -3.227287 2.461603 1.316821 22 6 0 2.399119 -1.256208 2.404359 23 6 0 -5.667103 -0.739840 -1.134733 24 6 0 3.931035 -0.573823 0.499592 25 6 0 -2.812056 3.580251 -0.395602 26 6 0 5.129825 -0.655441 1.223766 27 6 0 3.964132 -0.089761 -0.816953 28 6 0 6.329464 -0.255645 0.656740 29 6 0 5.158996 0.311255 -1.394573 30 6 0 6.349585 0.232040 -0.658457 31 6 0 7.584885 0.644212 -1.247514 32 1 0 -1.542632 -2.019850 1.054478 33 1 0 -0.300450 1.052195 1.158490 34 1 0 -1.726031 0.385123 1.988282 35 1 0 -0.126059 -2.143091 -1.657142 36 1 0 -1.792344 -2.676696 -1.350661 37 1 0 -0.432892 -3.524752 -0.586521 38 1 0 -0.969631 1.204768 -1.298563 39 1 0 -2.689632 0.037799 -2.525143 40 1 0 -5.988798 -1.215297 0.951088 41 1 0 -5.101275 -0.239675 -3.142958 42 1 0 -3.649757 2.040196 2.217972 43 1 0 3.081132 -1.233116 3.242841 44 1 0 -2.880774 4.322621 -1.178464 45 1 0 5.131357 -1.046965 2.236299 46 1 0 3.035156 -0.032157 -1.374395 47 1 0 7.254496 -0.322822 1.220382 48 1 0 5.179393 0.688036 -2.412257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443491 0.000000 3 F 8.753985 4.686091 0.000000 4 O 4.558924 4.266600 6.299780 0.000000 5 N 4.998834 3.442578 6.054509 2.947406 0.000000 6 N 2.562469 5.324256 8.682631 3.059111 4.796737 7 N 5.879786 4.574021 6.348964 2.793787 1.350469 8 N 7.090674 4.602914 5.845297 4.737503 2.188791 9 N 9.348453 12.788386 15.667160 9.403146 11.027991 10 C 3.819707 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367644 2.394352 3.813485 12 C 3.595583 2.907616 6.363843 2.406878 1.443882 13 C 4.992523 2.372978 4.137125 2.422793 2.827204 14 C 3.952138 4.147239 6.399760 2.816482 4.995620 15 C 1.750776 4.153398 7.826522 2.989375 4.285523 16 C 5.224040 1.355136 3.593890 3.736507 3.319288 17 C 6.226581 3.619240 3.615195 2.750174 3.604293 18 C 2.538183 6.239461 9.936001 4.302077 5.611457 19 C 6.539886 2.339395 2.347080 4.867657 4.348018 20 C 7.383136 4.115794 2.357955 4.138649 4.572132 21 C 5.877046 3.475883 5.731602 4.168552 1.341924 22 C 1.713894 5.995717 10.129637 5.049024 5.793260 23 C 7.492603 3.596909 1.341143 4.996331 4.860666 24 C 3.977812 7.603911 11.070415 5.075734 6.564117 25 C 7.021218 5.092420 6.191972 3.991661 2.086440 26 C 4.708228 8.708384 12.385851 6.452652 7.719697 27 C 4.964740 8.000448 10.973661 4.764849 6.605845 28 C 6.082119 9.973173 13.472176 7.362941 8.731209 29 C 6.284175 9.359057 12.180604 5.932683 7.760093 30 C 6.762410 10.268876 13.382239 7.143041 8.752164 31 C 8.187733 11.653937 14.629081 8.365088 9.987777 32 H 2.799489 2.380474 6.075046 3.308996 4.055028 33 H 3.259627 3.880118 7.413362 2.557683 2.075297 34 H 3.275445 2.287057 6.392482 3.354552 2.058627 35 H 4.394583 4.987540 6.952228 2.517434 5.172430 36 H 4.823998 3.969115 5.469439 3.103874 5.121489 37 H 3.893219 4.672196 7.092063 3.844781 5.910825 38 H 5.153869 4.562920 6.350550 0.976454 2.469520 39 H 6.420447 4.494240 4.502813 2.327721 3.852895 40 H 6.956523 2.578316 2.610067 5.840512 5.032540 41 H 8.336565 5.200119 2.599406 4.761607 5.389343 42 H 5.765095 3.044183 5.746480 4.830975 2.129329 43 H 2.451459 6.803926 11.090197 6.082888 6.595915 44 H 7.966710 6.094423 6.628023 4.585486 3.127499 45 H 4.442547 8.700153 12.643258 6.964323 7.988879 46 H 4.885520 7.361797 10.034239 3.819608 5.919247 47 H 6.788877 10.843505 14.476035 8.409283 9.655081 48 H 7.107346 9.824870 12.281520 6.083377 8.049629 6 7 8 9 10 6 N 0.000000 7 N 5.103215 0.000000 8 N 6.963770 2.256432 0.000000 9 N 7.600623 10.649602 12.757239 0.000000 10 C 3.181544 2.946481 4.380435 10.282213 0.000000 11 C 2.481473 4.441094 5.821827 10.018447 1.556813 12 C 3.542383 2.417774 3.596315 10.326860 1.549607 13 C 4.625549 3.312485 4.120314 11.714475 1.531716 14 C 3.005884 5.362952 6.863224 10.067701 2.545497 15 C 1.296141 4.891766 6.455070 8.858929 2.527481 16 C 5.494208 4.140864 4.273501 12.836687 2.570995 17 C 5.437152 3.609931 4.433650 12.073917 2.543586 18 C 1.375197 5.967510 7.768287 6.859862 4.373477 19 C 6.826183 5.034085 4.723726 14.127941 3.861135 20 C 6.779562 4.595392 4.869366 13.426097 3.838689 21 C 6.039345 2.199213 1.322424 12.292831 3.504599 22 C 2.313879 6.416324 7.924827 7.771260 4.749340 23 C 7.357385 5.200955 4.985933 14.373149 4.327580 24 C 2.447093 6.680382 8.640841 5.392371 5.469679 25 C 6.416087 1.323813 1.353091 11.770723 4.038209 26 C 3.732658 7.887031 9.767102 4.832299 6.770289 27 C 2.823598 6.444571 8.575412 4.834664 5.503633 28 C 4.867321 8.737898 10.700402 3.509382 7.860365 29 C 4.207657 7.456333 9.620817 3.511749 6.795074 30 C 5.060684 8.548551 10.636599 2.592396 7.874584 31 C 6.455770 9.677393 11.782402 1.163117 9.189411 32 H 3.327603 4.928401 5.928490 10.927492 2.141949 33 H 2.962250 2.713231 4.211473 9.347406 2.162823 34 H 3.982561 3.298021 3.918899 10.980887 2.202740 35 H 2.758504 5.284892 7.046355 9.259445 2.814434 36 H 4.038092 5.455707 6.747068 11.014364 2.760774 37 H 3.258828 6.373953 7.828258 10.149526 3.496716 38 H 3.740513 1.953305 4.042313 9.572348 1.929180 39 H 5.193233 3.523889 4.778976 11.347635 2.703759 40 H 7.570607 5.853351 5.242594 14.984725 4.725327 41 H 7.517230 5.192414 5.483855 13.818884 4.710510 42 H 6.371657 3.226844 2.152265 12.903573 3.902734 43 H 3.357240 7.251087 8.663003 7.742016 5.762911 44 H 7.132979 2.102479 2.148239 11.960925 4.873169 45 H 4.091738 8.321595 10.052720 5.636731 7.076940 46 H 2.444733 5.667334 7.853725 5.657752 4.703872 47 H 5.835233 9.704695 11.608617 3.487455 8.849240 48 H 4.841994 7.573397 9.788656 3.491753 7.115589 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068517 0.000000 15 C 1.502261 2.881081 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851802 4.482293 17 C 3.550554 3.642474 1.395775 3.601656 4.884643 18 C 3.663710 4.373635 5.853220 4.278158 2.216762 19 C 4.447356 4.371851 2.449455 4.873490 5.823139 20 C 4.730510 4.799568 2.439733 4.669543 6.144466 21 C 4.799522 2.524810 3.397124 5.990144 5.388673 22 C 3.912754 4.485394 6.146256 4.781226 2.437354 23 C 5.070583 5.068842 2.795994 5.193441 6.515970 24 C 4.920836 5.486474 6.971306 5.317294 3.576347 25 C 5.569210 3.463471 4.003473 6.467328 6.133068 26 C 6.151738 6.646236 8.278817 6.580483 4.721861 27 C 5.191322 5.704671 6.952382 5.363942 4.109771 28 C 7.340061 7.765129 9.369785 7.652371 5.968856 29 C 6.552469 6.973237 8.216030 6.630081 5.495407 30 C 7.515825 7.910963 9.345829 7.677566 6.295675 31 C 8.889095 9.231038 10.638661 8.981217 7.706391 32 H 1.095297 2.815239 2.628976 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741914 1.088946 2.866479 4.219519 3.052869 35 H 2.160986 4.174181 3.533963 1.090877 2.732915 36 H 2.169506 4.237268 2.696320 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223607 2.413611 2.709339 3.775491 3.728411 39 H 3.728231 3.887081 2.129099 3.586932 4.898418 40 H 5.167061 5.049548 3.426738 5.665440 6.474272 41 H 5.611493 5.714216 3.426394 5.367358 6.999816 42 H 4.961067 2.863638 3.702398 6.235239 5.549643 43 H 4.950101 5.346893 7.144499 5.831238 3.498584 44 H 6.419988 4.446145 4.796308 7.181419 6.979362 45 H 6.339336 6.845356 8.564265 6.879382 4.850034 46 H 4.532378 5.080829 6.087451 4.612800 3.698056 47 H 8.283572 8.682853 10.364389 8.624597 6.868908 48 H 7.016639 7.394614 8.453149 6.966557 6.129114 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785608 7.972281 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418190 4.103059 6.809812 4.130954 4.722907 22 C 6.634615 7.237746 1.373191 7.995887 8.515455 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866106 7.703992 1.467808 9.219245 9.080189 25 C 4.583470 4.098601 7.262501 5.181800 4.745921 26 C 9.093465 9.071745 2.508741 10.461127 10.444405 27 C 8.031942 7.449373 2.476685 9.332398 8.826359 28 C 10.276627 10.049843 3.777743 11.634806 11.433414 29 C 9.346403 8.606796 3.756700 10.627024 9.970112 30 C 10.394024 9.846146 4.267508 11.714318 11.222776 31 C 11.732658 11.054491 5.696758 13.036374 12.418704 32 H 2.754104 3.837005 4.316358 3.981995 4.808244 33 H 4.122629 4.470439 3.578362 5.447832 5.721386 34 H 2.913909 4.171446 4.667884 4.197610 5.168465 35 H 4.574481 3.812155 4.068036 5.598462 4.977184 36 H 3.397583 2.968705 5.339139 4.182329 3.826911 37 H 4.575660 4.603039 4.330643 5.541915 5.561462 38 H 3.983902 2.881596 4.847942 5.033950 4.193091 39 H 3.353242 1.084438 6.520218 3.869964 2.151084 40 H 2.154526 3.869361 8.638892 1.083796 3.413687 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321684 4.597427 7.073039 3.959611 5.097029 43 H 7.551607 8.273533 2.218442 8.904088 9.539432 44 H 5.464836 4.624634 7.983977 5.941402 5.158406 45 H 9.236165 9.481598 2.741122 10.608024 10.829782 46 H 7.248708 6.472833 2.661148 8.503907 7.838996 47 H 11.220532 11.088747 4.656949 12.588044 12.471324 48 H 9.671677 8.674390 4.626699 10.894556 10.001361 21 22 23 24 25 21 C 0.000000 22 C 6.830908 0.000000 23 C 4.712967 8.823590 0.000000 24 C 7.818136 2.537825 9.737702 0.000000 25 C 2.087147 7.641170 5.230755 7.970382 0.000000 26 C 8.919975 3.035042 11.051846 1.402920 9.145322 27 C 7.923317 3.766526 9.658378 1.403105 7.717723 28 C 9.957441 4.416210 12.139252 2.424540 9.969399 29 C 9.072232 4.950328 10.880107 2.424689 8.673058 30 C 10.029414 5.215545 12.065329 2.799978 9.757831 31 C 11.259742 6.621174 13.324545 4.229257 10.837087 32 H 4.794821 4.235886 4.841728 5.688578 5.922441 33 H 3.252365 3.764118 6.105016 4.580780 3.887729 34 H 2.648848 4.459143 5.152748 5.927746 4.131731 35 H 6.298038 4.864039 5.739790 4.855319 6.446915 36 H 5.964616 5.803992 4.337257 6.372015 6.411033 37 H 6.875158 4.702334 5.954261 5.378800 7.495194 38 H 3.676530 5.578218 5.086706 5.514824 3.138915 39 H 4.574340 7.202071 3.376877 7.304542 4.135081 40 H 4.612950 8.512980 2.163376 9.950801 5.907838 41 H 5.540611 9.384135 2.145529 9.744869 5.232622 42 H 1.080805 6.891293 4.799887 8.200874 3.147107 43 H 7.560202 1.081076 9.794799 2.946594 8.434242 44 H 3.132076 8.475684 5.778758 8.555220 1.081067 45 H 9.111664 2.745388 11.316577 2.163513 9.562210 46 H 7.258076 4.022665 8.734275 2.146586 6.942436 47 H 10.845740 5.084063 13.141088 3.409975 10.916998 48 H 9.366100 5.891503 11.014417 3.410213 8.734705 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812632 6.127965 8.077160 7.506245 8.384047 33 H 5.692817 4.836641 6.776279 6.072287 6.942399 34 H 6.976391 6.361825 8.189908 7.671556 8.499661 35 H 6.175520 4.653143 7.112684 5.833058 6.969403 36 H 7.656995 6.333569 8.709473 7.566433 8.673574 37 H 6.515666 5.584450 7.613292 6.829137 7.753751 38 H 6.857542 5.123453 7.696285 6.194163 7.411265 39 H 8.699357 6.870717 9.568416 7.934351 9.231992 40 H 11.136049 10.171215 12.359092 11.493729 12.526816 41 H 11.131781 9.360255 12.045736 10.422741 11.726783 42 H 9.237747 8.468695 10.358242 9.676458 10.560781 43 H 2.933857 4.309162 4.265563 5.311140 5.296186 44 H 9.732498 8.151843 10.447822 8.987528 10.109539 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395079 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254321 3.315312 0.000000 34 H 9.860561 2.586411 1.779276 0.000000 35 H 8.209477 3.061822 4.262399 4.716026 0.000000 36 H 9.948442 2.505693 4.735633 4.530749 1.776280 37 H 9.061011 2.487796 4.900106 4.856845 1.774644 38 H 8.573014 4.032777 2.551115 3.470923 3.471074 39 H 10.371392 4.285232 4.506256 4.628193 3.475862 40 H 13.875752 4.519556 6.127140 4.669936 6.483470 41 H 12.857396 5.783721 6.574139 6.173514 5.530228 42 H 11.839575 4.719922 3.649179 2.548086 6.703197 43 H 6.631096 5.175623 4.582822 5.225077 5.926547 44 H 11.093488 6.855916 4.776517 5.183203 7.044361 45 H 4.584412 6.847287 5.922219 7.009720 6.633310 46 H 4.601479 5.550359 4.326383 5.843854 3.811727 47 H 2.671109 8.960853 7.679304 9.041058 8.128106 48 H 2.673002 8.033463 6.550689 8.193985 6.060800 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968040 4.812842 0.000000 39 H 3.090796 4.641433 2.413445 0.000000 40 H 5.004395 6.210146 6.009133 4.953679 0.000000 41 H 4.483350 6.254670 4.749599 2.504938 4.301250 42 H 6.199533 7.012991 4.499670 5.237230 4.204087 43 H 6.850909 5.680138 6.555632 8.257516 9.355003 44 H 7.085533 8.241588 3.658947 4.495528 6.698010 45 H 7.966175 6.713316 7.401865 9.220408 11.195444 46 H 5.504444 4.984608 4.192142 5.839718 9.393585 47 H 9.695169 8.521337 8.735839 10.632247 13.276064 48 H 7.813675 7.251113 6.270393 7.896651 11.817921 41 42 43 44 45 41 H 0.000000 42 H 6.003690 0.000000 43 H 10.426751 7.554455 0.000000 44 H 5.440993 4.163721 9.271379 0.000000 45 H 11.588567 9.308000 2.291550 10.231682 0.000000 46 H 8.329009 7.866880 4.771088 7.348517 4.296628 47 H 13.103844 11.201864 4.726092 11.404310 2.462558 48 H 10.348271 10.060877 6.330376 8.927415 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864662 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3651481178 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3108041876 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2825 2640. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1533 430. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000323 -0.000000861 -0.000000438 2 9 0.000000198 -0.000000280 0.000000408 3 9 -0.000000358 0.000000894 0.000000838 4 8 -0.000000248 0.000000337 0.000000133 5 7 0.000000219 -0.000000176 0.000000958 6 7 -0.000000131 -0.000000308 -0.000000430 7 7 -0.000000088 0.000000128 0.000001125 8 7 0.000000332 0.000000045 0.000001365 9 7 -0.000000298 -0.000000162 -0.000001035 10 6 -0.000000056 0.000000284 0.000000238 11 6 0.000000140 -0.000000293 -0.000000286 12 6 0.000000310 -0.000000176 0.000000402 13 6 -0.000000072 0.000000275 0.000000464 14 6 -0.000000403 0.000000366 -0.000000476 15 6 0.000000090 -0.000000158 -0.000000726 16 6 0.000000145 0.000000160 0.000000369 17 6 -0.000000344 0.000000764 0.000000381 18 6 0.000000241 -0.000000492 -0.000000580 19 6 -0.000000262 0.000000313 0.000000407 20 6 -0.000000376 0.000000945 0.000000641 21 6 0.000000617 -0.000000178 0.000001327 22 6 0.000000242 -0.000000870 -0.000000820 23 6 -0.000000038 0.000000708 0.000000934 24 6 0.000000005 -0.000000440 -0.000000820 25 6 0.000000362 0.000000545 0.000001531 26 6 0.000000199 -0.000000720 -0.000001045 27 6 -0.000000097 -0.000000036 -0.000000602 28 6 0.000000044 -0.000000652 -0.000001191 29 6 -0.000000206 0.000000031 -0.000000700 30 6 -0.000000140 -0.000000327 -0.000000837 31 6 -0.000000012 -0.000000128 -0.000001121 32 1 0.000000028 -0.000000215 -0.000000298 33 1 0.000000235 -0.000000275 0.000000383 34 1 0.000000336 -0.000000490 0.000000415 35 1 -0.000000381 0.000000498 -0.000000616 36 1 -0.000000403 0.000000494 -0.000000475 37 1 -0.000000320 0.000000180 -0.000000973 38 1 -0.000000054 0.000000454 0.000000566 39 1 -0.000000390 0.000000906 0.000000465 40 1 0.000000135 0.000000138 0.000000680 41 1 -0.000000501 0.000001257 0.000000783 42 1 0.000000460 -0.000000440 0.000001238 43 1 0.000000481 -0.000001141 -0.000000863 44 1 0.000000078 0.000000550 0.000001741 45 1 0.000000309 -0.000001075 -0.000001090 46 1 -0.000000204 0.000000189 -0.000000520 47 1 0.000000192 -0.000000902 -0.000001218 48 1 -0.000000341 0.000000332 -0.000000634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001741 RMS 0.000000595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000050 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 81 DE= 9.09D-13 DEPred=-1.94D-11 R=-4.68D-02 Trust test=-4.68D-02 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00156 0.00306 0.00369 0.00467 0.00545 Eigenvalues --- 0.00839 0.01009 0.01312 0.01414 0.01523 Eigenvalues --- 0.01813 0.01865 0.01912 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02164 0.02173 Eigenvalues --- 0.02177 0.02196 0.02201 0.02213 0.02223 Eigenvalues --- 0.02241 0.02244 0.02255 0.02264 0.02438 Eigenvalues --- 0.02477 0.02507 0.02604 0.02816 0.04004 Eigenvalues --- 0.04775 0.04984 0.05073 0.05487 0.05646 Eigenvalues --- 0.05681 0.05701 0.05940 0.06589 0.06725 Eigenvalues --- 0.07455 0.08006 0.08332 0.09212 0.12491 Eigenvalues --- 0.14606 0.15173 0.15812 0.15935 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16015 Eigenvalues --- 0.16016 0.16090 0.16214 0.16639 0.17054 Eigenvalues --- 0.17361 0.19559 0.20375 0.21836 0.22255 Eigenvalues --- 0.22677 0.22829 0.23386 0.23893 0.24071 Eigenvalues --- 0.24566 0.24701 0.24833 0.24996 0.25030 Eigenvalues --- 0.25186 0.25699 0.25867 0.26467 0.27390 Eigenvalues --- 0.28265 0.29071 0.29598 0.31697 0.31972 Eigenvalues --- 0.32865 0.33514 0.34241 0.34419 0.34453 Eigenvalues --- 0.34480 0.34646 0.34759 0.35077 0.35326 Eigenvalues --- 0.35347 0.35372 0.35442 0.35481 0.35545 Eigenvalues --- 0.35690 0.35900 0.35982 0.36090 0.36211 Eigenvalues --- 0.37252 0.41131 0.41868 0.42329 0.42768 Eigenvalues --- 0.42935 0.44779 0.44981 0.45373 0.46045 Eigenvalues --- 0.46495 0.46649 0.47041 0.47470 0.47769 Eigenvalues --- 0.48668 0.49163 0.49714 0.50240 0.52566 Eigenvalues --- 0.52839 0.53993 0.55168 0.56303 0.60665 Eigenvalues --- 0.64526 0.66071 1.26171 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-3.88017407D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.56107237D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004467 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 -0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 -0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A4 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 -0.00000 0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 -0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 -0.00000 0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 -0.00000 0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88471 A21 1.91835 -0.00000 0.00000 0.00000 0.00000 1.91835 A22 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90272 A23 1.88349 0.00000 0.00000 0.00000 0.00000 1.88349 A24 1.89623 0.00000 0.00000 0.00000 0.00000 1.89623 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90749 -0.00000 0.00000 0.00000 0.00000 1.90749 A27 2.14424 0.00000 0.00000 0.00000 0.00000 2.14424 A28 2.10457 -0.00000 0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 -0.00000 0.00000 -0.00000 -0.00000 2.03435 A30 1.91942 -0.00000 0.00000 -0.00000 -0.00000 1.91942 A31 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A32 1.92369 0.00000 0.00000 0.00000 0.00000 1.92369 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89706 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89485 -0.00000 0.00000 -0.00000 -0.00000 1.89485 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A38 2.17768 0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04553 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2.11025 A59 2.25088 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A60 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08615 -0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A63 2.12607 -0.00000 0.00000 -0.00000 -0.00000 2.12607 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.07631 -0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 -0.00000 0.00000 -0.00000 -0.00000 2.00532 A67 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A68 2.15574 0.00000 0.00000 -0.00000 -0.00000 2.15574 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 0.00000 0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 -0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 -0.00000 0.00000 -0.00000 -0.00000 2.10427 A75 2.09013 0.00000 0.00000 -0.00000 -0.00000 2.09013 A76 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A77 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A78 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A79 2.10278 -0.00000 0.00000 0.00000 0.00000 2.10278 A80 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A81 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A82 2.09328 0.00000 0.00000 -0.00000 -0.00000 2.09328 A83 2.09586 -0.00000 0.00000 -0.00000 -0.00000 2.09586 A84 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12107 -0.00000 0.00000 -0.00000 -0.00000 -3.12107 D3 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D4 3.12494 -0.00000 0.00000 -0.00001 -0.00001 3.12494 D5 -2.84355 -0.00000 0.00000 0.00001 0.00001 -2.84355 D6 -0.75947 0.00000 0.00000 0.00001 0.00001 -0.75946 D7 1.35325 0.00000 0.00000 0.00001 0.00001 1.35325 D8 3.00371 0.00000 0.00000 0.00000 0.00000 3.00371 D9 0.01494 0.00000 0.00000 0.00000 0.00000 0.01494 D10 -1.01660 -0.00000 0.00000 -0.00000 -0.00000 -1.01661 D11 1.06004 0.00000 0.00000 -0.00000 -0.00000 1.06003 D12 3.12999 -0.00000 0.00000 -0.00000 -0.00000 3.12998 D13 1.93669 -0.00000 0.00000 0.00000 0.00000 1.93669 D14 -2.26985 0.00000 0.00000 0.00000 0.00000 -2.26985 D15 -0.19990 0.00000 0.00000 0.00000 0.00000 -0.19990 D16 -0.02239 0.00000 0.00000 0.00000 0.00000 -0.02238 D17 3.12538 -0.00000 0.00000 -0.00000 -0.00000 3.12538 D18 -2.99073 -0.00000 0.00000 -0.00000 -0.00000 -2.99073 D19 0.15704 -0.00000 0.00000 -0.00001 -0.00001 0.15703 D20 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D21 3.12162 0.00000 0.00000 0.00000 0.00000 3.12163 D22 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D23 -3.12624 -0.00000 0.00000 0.00000 0.00000 -3.12623 D24 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D25 3.13091 0.00000 0.00000 0.00000 0.00000 3.13091 D26 0.01888 -0.00000 0.00000 -0.00000 -0.00000 0.01887 D27 -3.12921 -0.00000 0.00000 0.00000 0.00000 -3.12921 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13961 -0.00000 0.00000 -0.00000 -0.00000 3.13961 D30 -0.91732 0.00000 0.00000 0.00000 0.00000 -0.91732 D31 1.23694 0.00000 0.00000 0.00000 0.00000 1.23694 D32 -2.99583 0.00000 0.00000 0.00000 0.00000 -2.99583 D33 -2.98712 -0.00000 0.00000 -0.00000 -0.00000 -2.98712 D34 -0.83285 -0.00000 0.00000 -0.00000 -0.00000 -0.83285 D35 1.21756 0.00000 0.00000 -0.00000 -0.00000 1.21756 D36 1.18781 -0.00000 0.00000 -0.00000 -0.00000 1.18781 D37 -2.94111 -0.00000 0.00000 -0.00000 -0.00000 -2.94111 D38 -0.89070 0.00000 0.00000 -0.00000 -0.00000 -0.89070 D39 1.24339 -0.00000 0.00000 -0.00000 -0.00000 1.24339 D40 -0.83723 0.00000 0.00000 -0.00000 -0.00000 -0.83723 D41 -2.94613 -0.00000 0.00000 -0.00000 -0.00000 -2.94613 D42 -2.98317 -0.00000 0.00000 -0.00000 -0.00000 -2.98317 D43 1.21939 0.00000 0.00000 -0.00000 -0.00000 1.21939 D44 -0.88950 -0.00000 0.00000 -0.00000 -0.00000 -0.88951 D45 -0.88111 -0.00000 0.00000 -0.00000 -0.00000 -0.88112 D46 -2.96173 0.00000 0.00000 -0.00000 -0.00000 -2.96174 D47 1.21255 -0.00000 0.00000 -0.00000 -0.00000 1.21255 D48 -3.04562 -0.00000 0.00000 -0.00000 -0.00000 -3.04562 D49 0.08833 -0.00000 0.00000 -0.00000 -0.00000 0.08833 D50 1.16823 0.00000 0.00000 -0.00000 -0.00000 1.16823 D51 -1.98100 0.00000 0.00000 -0.00000 -0.00000 -1.98101 D52 -0.94311 -0.00000 0.00000 -0.00000 -0.00000 -0.94312 D53 2.19084 -0.00000 0.00000 -0.00000 -0.00000 2.19084 D54 1.11654 0.00000 0.00000 -0.00000 -0.00000 1.11654 D55 -0.98093 0.00000 0.00000 -0.00000 -0.00000 -0.98094 D56 -3.07538 0.00000 0.00000 -0.00000 -0.00000 -3.07539 D57 -1.04882 -0.00000 0.00000 -0.00000 -0.00000 -1.04883 D58 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D59 1.04243 -0.00000 0.00000 -0.00000 -0.00000 1.04243 D60 -3.12007 -0.00000 0.00000 -0.00000 -0.00000 -3.12007 D61 1.06564 0.00000 0.00000 -0.00000 -0.00000 1.06564 D62 -1.02881 -0.00000 0.00000 -0.00000 -0.00000 -1.02882 D63 1.88620 0.00000 0.00000 0.00001 0.00001 1.88620 D64 -1.23837 0.00000 0.00000 0.00000 0.00000 -1.23837 D65 -2.23458 0.00000 0.00000 0.00000 0.00000 -2.23457 D66 0.92404 -0.00000 0.00000 0.00000 0.00000 0.92404 D67 -0.14772 0.00000 0.00000 0.00001 0.00001 -0.14771 D68 3.01090 -0.00000 0.00000 0.00000 0.00000 3.01090 D69 -0.00382 0.00000 0.00000 -0.00000 -0.00000 -0.00382 D70 3.12942 0.00000 0.00000 -0.00000 -0.00000 3.12942 D71 -3.13806 0.00000 0.00000 0.00000 0.00000 -3.13806 D72 -0.00482 0.00000 0.00000 0.00000 0.00000 -0.00482 D73 -3.13185 -0.00000 0.00000 0.00000 0.00000 -3.13185 D74 0.01679 0.00000 0.00000 0.00000 0.00000 0.01679 D75 0.00257 -0.00000 0.00000 -0.00000 -0.00000 0.00257 D76 -3.13198 -0.00000 0.00000 -0.00000 -0.00000 -3.13198 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D79 0.00318 0.00000 0.00000 -0.00000 -0.00000 0.00318 D80 -3.13574 -0.00000 0.00000 -0.00000 -0.00000 -3.13574 D81 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D82 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D83 3.13550 -0.00000 0.00000 -0.00000 -0.00000 3.13550 D84 -0.00688 -0.00000 0.00000 0.00000 0.00000 -0.00688 D85 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.12485 0.00000 0.00000 0.00001 0.00001 -3.12485 D87 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D88 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D89 -2.95864 0.00000 0.00000 0.00007 0.00007 -2.95857 D90 0.18576 0.00000 0.00000 0.00007 0.00007 0.18583 D91 0.19996 0.00000 0.00000 0.00008 0.00008 0.20004 D92 -2.93882 0.00000 0.00000 0.00008 0.00008 -2.93874 D93 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D94 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D95 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00291 0.00000 0.00000 0.00000 0.00000 -0.00291 D99 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D100 3.13945 0.00000 0.00000 0.00000 0.00000 3.13945 D101 -3.12983 0.00000 0.00000 0.00000 0.00000 -3.12983 D102 0.02595 0.00000 0.00000 0.00001 0.00001 0.02596 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D104 -3.11844 0.00000 0.00000 0.00001 0.00001 -3.11843 D105 3.13140 -0.00000 0.00000 -0.00000 -0.00000 3.13140 D106 -0.00692 -0.00000 0.00000 -0.00000 -0.00000 -0.00692 D107 -0.00746 -0.00000 0.00000 -0.00000 -0.00000 -0.00747 D108 3.13741 0.00000 0.00000 -0.00000 -0.00000 3.13740 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13922 D111 3.12324 -0.00000 0.00000 -0.00001 -0.00001 3.12324 D112 -0.01164 -0.00000 0.00000 -0.00000 -0.00000 -0.01165 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13818 D115 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00008 D117 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D118 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D119 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D120 -0.00560 -0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 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 0.000045 0.000004 NO Predicted change in Energy=-2.221643D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748935 -1.664388 2.622775 2 9 0 -3.555853 -0.969121 1.768343 3 9 0 -6.961812 -0.892990 -1.449280 4 8 0 -0.770954 0.251583 -1.224667 5 7 0 -2.109158 1.983786 0.749130 6 7 0 1.548943 -1.080077 0.259553 7 7 0 -1.832911 2.689715 -0.368510 8 7 0 -3.694806 3.487539 0.625626 9 7 0 8.590526 0.980014 -1.725798 10 6 0 -1.492861 -0.226087 -0.115077 11 6 0 -0.877929 -1.596630 0.293750 12 6 0 -1.355127 0.789134 1.047522 13 6 0 -2.971501 -0.419453 -0.464911 14 6 0 -0.803470 -2.546289 -0.903083 15 6 0 0.481907 -1.425985 0.908984 16 6 0 -3.932427 -0.776904 0.480849 17 6 0 -3.422348 -0.231638 -1.772447 18 6 0 2.645810 -0.977209 1.082638 19 6 0 -5.275403 -0.941793 0.182414 20 6 0 -4.759812 -0.387383 -2.124192 21 6 0 -3.227281 2.461617 1.316792 22 6 0 2.399121 -1.256203 2.404364 23 6 0 -5.667104 -0.739849 -1.134725 24 6 0 3.931033 -0.573823 0.499594 25 6 0 -2.812036 3.580253 -0.395636 26 6 0 5.129835 -0.655519 1.223738 27 6 0 3.964116 -0.089679 -0.816922 28 6 0 6.329473 -0.255716 0.656714 29 6 0 5.158978 0.311345 -1.394540 30 6 0 6.349579 0.232054 -0.658452 31 6 0 7.584878 0.644235 -1.247506 32 1 0 -1.542633 -2.019846 1.054494 33 1 0 -0.300449 1.052197 1.158482 34 1 0 -1.726034 0.385137 1.988276 35 1 0 -0.126066 -2.143109 -1.657128 36 1 0 -1.792349 -2.676714 -1.350638 37 1 0 -0.432895 -3.524762 -0.586496 38 1 0 -0.969625 1.204753 -1.298572 39 1 0 -2.689633 0.037776 -2.525143 40 1 0 -5.988799 -1.215291 0.951100 41 1 0 -5.101278 -0.239700 -3.142955 42 1 0 -3.649757 2.040218 2.217944 43 1 0 3.081137 -1.233100 3.242843 44 1 0 -2.880748 4.322618 -1.178502 45 1 0 5.131377 -1.047115 2.236244 46 1 0 3.035130 -0.032019 -1.374343 47 1 0 7.254514 -0.322954 1.220333 48 1 0 5.179365 0.688190 -2.412200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443495 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558927 4.266601 6.299780 0.000000 5 N 4.998841 3.442584 6.054511 2.947405 0.000000 6 N 2.562470 5.324256 8.682630 3.059110 4.796733 7 N 5.879789 4.574030 6.348974 2.793786 1.350469 8 N 7.090683 4.602926 5.845306 4.737500 2.188791 9 N 9.348450 12.788381 15.667158 9.403141 11.027968 10 C 3.819711 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120812 6.367644 2.394353 3.813486 12 C 3.595589 2.907617 6.363842 2.406878 1.443882 13 C 4.992526 2.372978 4.137125 2.422793 2.827205 14 C 3.952137 4.147239 6.399759 2.816481 4.995620 15 C 1.750776 4.153399 7.826522 2.989375 4.285523 16 C 5.224043 1.355136 3.593891 3.736507 3.319292 17 C 6.226584 3.619240 3.615195 2.750173 3.604292 18 C 2.538183 6.239461 9.936001 4.302077 5.611456 19 C 6.539889 2.339395 2.347080 4.867657 4.348021 20 C 7.383138 4.115795 2.357955 4.138648 4.572132 21 C 5.877057 3.475892 5.731603 4.168550 1.341924 22 C 1.713894 5.995720 10.129639 5.049026 5.793264 23 C 7.492606 3.596909 1.341143 4.996330 4.860667 24 C 3.977811 7.603910 11.070414 5.075732 6.564110 25 C 7.021223 5.092433 6.191988 3.991660 2.086440 26 C 4.708228 8.708394 12.385853 6.452662 7.719729 27 C 4.964737 8.000434 10.973654 4.764830 6.605788 28 C 6.082118 9.973181 13.472179 7.362949 8.731232 29 C 6.284172 9.359043 12.180598 5.932666 7.760037 30 C 6.762407 10.268872 13.382237 7.143037 8.752147 31 C 8.187731 11.653932 14.629080 8.365084 9.987757 32 H 2.799489 2.380474 6.075047 3.308997 4.055031 33 H 3.259631 3.880118 7.413362 2.557686 2.075297 34 H 3.275455 2.287055 6.392478 3.354552 2.058628 35 H 4.394584 4.987538 6.952225 2.517430 5.172427 36 H 4.823996 3.969113 5.469438 3.103875 5.121490 37 H 3.893216 4.672198 7.092065 3.844780 5.910826 38 H 5.153869 4.562923 6.350556 0.976455 2.469517 39 H 6.420450 4.494241 4.502813 2.327720 3.852892 40 H 6.956525 2.578315 2.610069 5.840512 5.032544 41 H 8.336568 5.200119 2.599406 4.761606 5.389341 42 H 5.765109 3.044188 5.746473 4.830972 2.129330 43 H 2.451461 6.803930 11.090199 6.082889 6.595917 44 H 7.966714 6.094437 6.628045 4.585486 3.127499 45 H 4.442548 8.700171 12.643262 6.964340 7.988943 46 H 4.885516 7.361772 10.034229 3.819569 5.919147 47 H 6.788877 10.843518 14.476040 8.409296 9.655125 48 H 7.107342 9.824848 12.281512 6.083351 8.049543 6 7 8 9 10 6 N 0.000000 7 N 5.103207 0.000000 8 N 6.963765 2.256432 0.000000 9 N 7.600624 10.649571 12.757205 0.000000 10 C 3.181543 2.946483 4.380436 10.282208 0.000000 11 C 2.481472 4.441095 5.821831 10.018449 1.556813 12 C 3.542381 2.417774 3.596316 10.326847 1.549607 13 C 4.625547 3.312492 4.120319 11.714471 1.531716 14 C 3.005885 5.362952 6.863225 10.067713 2.545497 15 C 1.296140 4.891764 6.455071 8.858929 2.527481 16 C 5.494207 4.140873 4.273511 12.836683 2.570995 17 C 5.437151 3.609937 4.433651 12.073915 2.543586 18 C 1.375197 5.967503 7.768285 6.859861 4.373477 19 C 6.826183 5.034095 4.723738 14.127937 3.861135 20 C 6.779561 4.595400 4.869369 13.426095 3.838689 21 C 6.039343 2.199213 1.322424 12.292806 3.504599 22 C 2.313880 6.416322 7.924831 7.771255 4.749342 23 C 7.357384 5.200965 4.985941 14.373146 4.327580 24 C 2.447093 6.680369 8.640832 5.392370 5.469677 25 C 6.416080 1.323813 1.353091 11.770684 4.038212 26 C 3.732652 7.887058 9.767137 4.832299 6.770298 27 C 2.823605 6.444503 8.575344 4.834664 5.503615 28 C 4.867317 8.737915 10.700425 3.509381 7.860372 29 C 4.207663 7.456265 9.620747 3.511748 6.795058 30 C 5.060684 8.548526 10.636574 2.592396 7.874580 31 C 6.455772 9.677364 11.782371 1.163117 9.189406 32 H 3.327603 4.928404 5.928497 10.927493 2.141950 33 H 2.962248 2.713228 4.211471 9.347391 2.162824 34 H 3.982563 3.298021 3.918900 10.980877 2.202739 35 H 2.758506 5.284888 7.046351 9.259460 2.814431 36 H 4.038093 5.455710 6.747072 11.014377 2.760775 37 H 3.258829 6.373953 7.828261 10.149539 3.496716 38 H 3.740505 1.953302 4.042309 9.572331 1.929180 39 H 5.193232 3.523892 4.778973 11.347633 2.703758 40 H 7.570605 5.853361 5.242608 14.984721 4.725327 41 H 7.517229 5.192421 5.483856 13.818883 4.710510 42 H 6.371657 3.226844 2.152265 12.903553 3.902733 43 H 3.357239 7.251084 8.663006 7.742005 5.762912 44 H 7.132970 2.102480 2.148238 11.960880 4.873173 45 H 4.091726 8.321655 10.052795 5.636732 7.076957 46 H 2.444748 5.667217 7.853611 5.657752 4.703840 47 H 5.835227 9.704736 11.608667 3.487455 8.849253 48 H 4.842003 7.573294 9.788547 3.491752 7.115565 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529642 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851801 4.482293 17 C 3.550555 3.642473 1.395775 3.601656 4.884644 18 C 3.663709 4.373636 5.853220 4.278158 2.216762 19 C 4.447357 4.371851 2.449456 4.873489 5.823140 20 C 4.730511 4.799567 2.439733 4.669542 6.144466 21 C 4.799525 2.524810 3.397125 5.990145 5.388676 22 C 3.912754 4.485399 6.146257 4.781226 2.437355 23 C 5.070583 5.068841 2.795994 5.193441 6.515970 24 C 4.920836 5.486471 6.971304 5.317297 3.576346 25 C 5.569213 3.463472 4.003483 6.467330 6.133067 26 C 6.151732 6.646263 8.278823 6.580463 4.721856 27 C 5.191328 5.704630 6.952369 5.363975 4.109774 28 C 7.340057 7.765148 9.369790 7.652357 5.968852 29 C 6.552475 6.973199 8.216018 6.630112 5.495410 30 C 7.515826 7.910953 9.345825 7.677574 6.295675 31 C 8.889097 9.231026 10.638657 8.981227 7.706391 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741916 1.088946 2.866476 4.219519 3.052873 35 H 2.160986 4.174179 3.533960 1.090877 2.732916 36 H 2.169506 4.237268 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709343 3.775491 3.728408 39 H 3.728232 3.887079 2.129099 3.586933 4.898418 40 H 5.167061 5.049547 3.426738 5.665438 6.474272 41 H 5.611494 5.714214 3.426394 5.367358 6.999816 42 H 4.961070 2.863639 3.702395 6.235240 5.549647 43 H 4.950102 5.346896 7.144501 5.831238 3.498585 44 H 6.419992 4.446146 4.796319 7.181422 6.979360 45 H 6.339322 6.845407 8.564276 6.879339 4.850024 46 H 4.532392 5.080756 6.087429 4.612861 3.698064 47 H 8.283565 8.682887 10.364398 8.624571 6.868903 48 H 7.016650 7.394555 8.453131 6.966606 6.129120 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785609 7.972281 0.000000 20 C 2.760894 1.391686 8.091655 2.427681 0.000000 21 C 3.418195 4.103057 6.809812 4.130959 4.722905 22 C 6.634617 7.237748 1.373191 7.995889 8.515456 23 C 2.370772 2.388284 8.606834 1.388908 1.387969 24 C 7.866105 7.703991 1.467808 9.219244 9.080187 25 C 4.583484 4.098609 7.262495 5.181816 4.745932 26 C 9.093471 9.071749 2.508740 10.461132 10.444408 27 C 8.031929 7.449364 2.476685 9.332388 8.826352 28 C 10.276632 10.049847 3.777742 11.634810 11.433417 29 C 9.346391 8.606788 3.756700 10.627014 9.970105 30 C 10.394020 9.846144 4.267507 11.714315 11.222774 31 C 11.732654 11.054489 5.696757 13.036371 12.418703 32 H 2.754104 3.837006 4.316357 3.981996 4.808246 33 H 4.122629 4.470440 3.578363 5.447832 5.721386 34 H 2.913906 4.171443 4.667889 4.197607 5.168462 35 H 4.574478 3.812151 4.068038 5.598459 4.977180 36 H 3.397581 2.968706 5.339139 4.182327 3.826912 37 H 4.575662 4.603040 4.330642 5.541916 5.561463 38 H 3.983906 2.881601 4.847936 5.033955 4.193097 39 H 3.353242 1.084438 6.520217 3.869965 2.151084 40 H 2.154526 3.869361 8.638892 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321683 4.597420 7.073044 3.959608 5.097020 43 H 7.551610 8.273535 2.218440 8.904091 9.539433 44 H 5.464852 4.624645 7.983968 5.941421 5.158422 45 H 9.236177 9.481604 2.741119 10.608033 10.829786 46 H 7.248686 6.472817 2.661148 8.503889 7.838984 47 H 11.220543 11.088754 4.656948 12.588052 12.471328 48 H 9.671659 8.674377 4.626699 10.894541 10.001352 21 22 23 24 25 21 C 0.000000 22 C 6.830915 0.000000 23 C 4.712968 8.823592 0.000000 24 C 7.818131 2.537823 9.737700 0.000000 25 C 2.087147 7.641169 5.230770 7.970368 0.000000 26 C 8.920010 3.035045 11.051849 1.402920 9.145352 27 C 7.923259 3.766520 9.658370 1.403105 7.717650 28 C 9.957467 4.416211 12.139255 2.424540 9.969418 29 C 9.072173 4.950322 10.880100 2.424688 8.672983 30 C 10.029396 5.215541 12.065327 2.799977 9.757802 31 C 11.259719 6.621170 13.324543 4.229256 10.837052 32 H 4.794826 4.235886 4.841729 5.688578 5.922447 33 H 3.252364 3.764122 6.105016 4.580776 3.887726 34 H 2.648850 4.459151 5.152744 5.927747 4.131732 35 H 6.298034 4.864040 5.739786 4.855323 6.446911 36 H 5.964617 5.803991 4.337256 6.372018 6.411039 37 H 6.875161 4.702331 5.954263 5.378801 7.495197 38 H 3.676527 5.578215 5.086712 5.514814 3.138913 39 H 4.574335 7.202073 3.376877 7.304541 4.135085 40 H 4.612956 8.512981 2.163377 9.950799 5.907855 41 H 5.540607 9.384136 2.145529 9.744867 5.232631 42 H 1.080805 6.891304 4.799881 8.200873 3.147107 43 H 7.560208 1.081076 9.794801 2.946589 8.434239 44 H 3.132076 8.475682 5.778778 8.555203 1.081067 45 H 9.111737 2.745396 11.316582 2.163512 9.562277 46 H 7.257976 4.022656 8.734261 2.146587 6.942314 47 H 10.845790 5.084066 13.141093 3.409975 10.917043 48 H 9.366008 5.891495 11.014406 3.410213 8.734589 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791790 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812625 6.127971 8.077155 7.506251 8.384047 33 H 5.692850 4.836591 6.776302 6.072241 6.942388 34 H 6.976419 6.361792 8.189929 7.671524 8.499654 35 H 6.175501 4.653182 7.112672 5.833094 6.969414 36 H 7.656976 6.333600 8.709460 7.566463 8.673583 37 H 6.515632 5.584495 7.613268 6.829179 7.753760 38 H 6.857555 5.123410 7.696294 6.194122 7.411250 39 H 8.699360 6.870709 9.568419 7.934343 9.231990 40 H 11.136054 10.171205 12.359096 11.493718 12.526812 41 H 11.131783 9.360251 12.045738 10.422737 11.726782 42 H 9.237786 8.468644 10.358271 9.676407 10.560768 43 H 2.933863 4.309148 4.265563 5.311126 5.296177 44 H 9.732525 8.151764 10.447838 8.987445 10.109505 45 H 1.085596 3.406025 2.134634 3.876695 3.391099 46 H 3.395080 1.084923 3.876588 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254307 3.315311 0.000000 34 H 9.860553 2.586412 1.779276 0.000000 35 H 8.209490 3.061822 4.262399 4.716025 0.000000 36 H 9.948453 2.505692 4.735634 4.530748 1.776280 37 H 9.061023 2.487798 4.900107 4.856848 1.774644 38 H 8.572998 4.032778 2.551113 3.470921 3.471071 39 H 10.371390 4.285234 4.506256 4.628190 3.475858 40 H 13.875748 4.519556 6.127139 4.669932 6.483466 41 H 12.857395 5.783723 6.574140 6.173510 5.530224 42 H 11.839558 4.719927 3.649180 2.548088 6.703194 43 H 6.631087 5.175624 4.582823 5.225085 5.926549 44 H 11.093447 6.855923 4.776514 5.183204 7.044357 45 H 4.584414 6.847273 5.922281 7.009773 6.633268 46 H 4.601479 5.550372 4.326293 5.843792 3.811801 47 H 2.671109 8.960846 7.679345 9.041094 8.128082 48 H 2.673001 8.033473 6.550620 8.193935 6.060857 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968044 4.812841 0.000000 39 H 3.090799 4.641433 2.413450 0.000000 40 H 5.004392 6.210147 6.009138 4.953679 0.000000 41 H 4.483352 6.254672 4.749606 2.504938 4.301250 42 H 6.199531 7.012995 4.499666 5.237222 4.204087 43 H 6.850909 5.680138 6.555627 8.257517 9.355006 44 H 7.085540 8.241591 3.658946 4.495534 6.698031 45 H 7.966134 6.713249 7.401895 9.220412 11.195453 46 H 5.504501 4.984692 4.192064 5.839703 9.393567 47 H 9.695144 8.521295 8.735859 10.632252 13.276072 48 H 7.813724 7.251180 6.270333 7.896640 11.817906 41 42 43 44 45 41 H 0.000000 42 H 6.003680 0.000000 43 H 10.426752 7.554466 0.000000 44 H 5.441008 4.163721 9.271373 0.000000 45 H 11.588568 9.308076 2.291575 10.231747 0.000000 46 H 8.329001 7.866791 4.771072 7.348389 4.296628 47 H 13.103847 11.201917 4.726097 11.404353 2.462560 48 H 10.348265 10.060796 6.330358 8.927288 4.962018 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3651133716 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3107694457 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3615 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2409 757. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000346 -0.000000841 -0.000000651 2 9 0.000000235 -0.000000268 0.000000276 3 9 -0.000000299 0.000000900 0.000000893 4 8 -0.000000118 0.000000390 0.000000260 5 7 0.000000136 0.000000022 0.000000917 6 7 -0.000000067 -0.000000145 -0.000000582 7 7 0.000000247 0.000000268 0.000001082 8 7 0.000000382 0.000000058 0.000001819 9 7 -0.000000193 -0.000000128 -0.000001102 10 6 -0.000000051 0.000000065 0.000000170 11 6 -0.000000129 0.000000095 -0.000000342 12 6 0.000000259 -0.000000232 0.000000487 13 6 -0.000000135 0.000000361 0.000000296 14 6 -0.000000281 0.000000269 -0.000000642 15 6 0.000000087 -0.000000341 -0.000000391 16 6 0.000000038 0.000000120 0.000000442 17 6 -0.000000246 0.000000731 0.000000589 18 6 0.000000069 -0.000000547 -0.000000732 19 6 0.000000037 0.000000306 0.000000671 20 6 -0.000000343 0.000000935 0.000000682 21 6 0.000000373 -0.000000218 0.000001249 22 6 0.000000321 -0.000000878 -0.000000646 23 6 -0.000000260 0.000000726 0.000000641 24 6 0.000000120 -0.000000449 -0.000000758 25 6 0.000000189 0.000000178 0.000001411 26 6 0.000000166 -0.000000698 -0.000000982 27 6 -0.000000136 -0.000000090 -0.000000708 28 6 0.000000069 -0.000000642 -0.000001059 29 6 -0.000000108 0.000000003 -0.000000719 30 6 -0.000000023 -0.000000232 -0.000001031 31 6 -0.000000233 -0.000000227 -0.000000965 32 1 0.000000043 -0.000000210 -0.000000305 33 1 0.000000300 -0.000000339 0.000000379 34 1 0.000000356 -0.000000461 0.000000386 35 1 -0.000000429 0.000000461 -0.000000556 36 1 -0.000000385 0.000000508 -0.000000457 37 1 -0.000000340 0.000000191 -0.000000922 38 1 -0.000000143 0.000000437 0.000000497 39 1 -0.000000408 0.000000907 0.000000475 40 1 0.000000058 0.000000137 0.000000626 41 1 -0.000000522 0.000001257 0.000000766 42 1 0.000000537 -0.000000357 0.000001139 43 1 0.000000426 -0.000001179 -0.000000833 44 1 0.000000137 0.000000555 0.000001702 45 1 0.000000300 -0.000000978 -0.000001125 46 1 -0.000000226 0.000000154 -0.000000480 47 1 0.000000180 -0.000000867 -0.000001248 48 1 -0.000000336 0.000000294 -0.000000621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001819 RMS 0.000000589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000038 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 82 DE= 7.28D-12 DEPred=-2.22D-11 R=-3.28D-01 Trust test=-3.28D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00125 0.00327 0.00369 0.00479 0.00546 Eigenvalues --- 0.00835 0.01008 0.01332 0.01419 0.01523 Eigenvalues --- 0.01813 0.01864 0.01913 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02164 0.02172 Eigenvalues --- 0.02177 0.02196 0.02201 0.02213 0.02223 Eigenvalues --- 0.02242 0.02244 0.02255 0.02265 0.02442 Eigenvalues --- 0.02484 0.02505 0.02621 0.02815 0.04005 Eigenvalues --- 0.04780 0.04986 0.05082 0.05502 0.05648 Eigenvalues --- 0.05685 0.05701 0.05953 0.06599 0.06720 Eigenvalues --- 0.07468 0.08007 0.08342 0.09211 0.12500 Eigenvalues --- 0.14616 0.15204 0.15828 0.15941 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16015 Eigenvalues --- 0.16015 0.16091 0.16223 0.16640 0.17059 Eigenvalues --- 0.17379 0.19560 0.20385 0.21846 0.22259 Eigenvalues --- 0.22675 0.22838 0.23394 0.23899 0.24088 Eigenvalues --- 0.24583 0.24724 0.24840 0.24997 0.25037 Eigenvalues --- 0.25192 0.25707 0.25869 0.26479 0.27395 Eigenvalues --- 0.28261 0.29076 0.29596 0.31728 0.31996 Eigenvalues --- 0.32873 0.33541 0.34237 0.34423 0.34453 Eigenvalues --- 0.34479 0.34645 0.34766 0.35079 0.35329 Eigenvalues --- 0.35349 0.35374 0.35443 0.35482 0.35544 Eigenvalues --- 0.35686 0.35900 0.35987 0.36087 0.36221 Eigenvalues --- 0.37230 0.41124 0.41859 0.42336 0.42803 Eigenvalues --- 0.42945 0.44764 0.45077 0.45386 0.46065 Eigenvalues --- 0.46501 0.46693 0.47038 0.47473 0.47763 Eigenvalues --- 0.48690 0.49157 0.49729 0.50257 0.52570 Eigenvalues --- 0.52849 0.54016 0.55207 0.56307 0.60719 Eigenvalues --- 0.64524 0.66139 1.26206 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-3.47874898D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.47465 0.52535 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 -0.00000 0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 -0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 -0.00000 0.00000 -0.00000 2.56084 R4 2.53439 0.00000 -0.00000 0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 -0.00000 0.00000 -0.00000 2.65942 R6 1.84523 0.00000 -0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 0.00000 -0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 0.00000 2.50164 R13 2.49902 -0.00000 -0.00000 0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 -0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 -0.00000 0.00000 2.19797 R16 2.94195 -0.00000 -0.00000 0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 -0.00000 0.00000 2.92833 R18 2.89452 -0.00000 -0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 -0.00000 0.00000 2.89061 R20 2.83886 0.00000 0.00000 -0.00000 0.00000 2.83886 R21 2.06981 0.00000 -0.00000 0.00000 0.00000 2.06981 R22 2.06479 0.00000 0.00000 -0.00000 0.00000 2.06479 R23 2.05781 -0.00000 -0.00000 0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 0.00000 2.63589 R25 2.63763 -0.00000 -0.00000 0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 -0.00000 0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 -0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 -0.00000 0.00000 -0.00000 2.61837 R30 2.62991 0.00000 0.00000 -0.00000 0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59495 0.00000 0.00000 -0.00000 0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 -0.00000 0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 -0.00000 -0.00000 0.00000 -0.00000 2.62288 R37 2.04953 0.00000 0.00000 -0.00000 0.00000 2.04953 R38 2.04242 -0.00000 -0.00000 0.00000 -0.00000 2.04242 R39 2.04294 -0.00000 -0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 0.00000 -0.00000 0.00000 0.00000 2.04292 R43 2.61881 -0.00000 -0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 -0.00000 -0.00000 0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 -0.00000 0.00000 2.61995 R46 2.05021 0.00000 -0.00000 0.00000 -0.00000 2.05021 R47 2.65100 0.00000 0.00000 -0.00000 0.00000 2.65100 R48 2.05093 -0.00000 -0.00000 0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 -0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 -0.00000 0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 -0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 -0.00000 0.00000 1.56047 A2 1.86151 0.00000 -0.00000 0.00000 -0.00000 1.86151 A3 2.09059 0.00000 0.00000 0.00000 0.00000 2.09060 A4 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 -0.00000 -0.00000 0.00000 -0.00000 2.26832 A6 1.95702 -0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 -0.00000 -0.00000 0.00000 -0.00000 1.78985 A8 1.78952 -0.00000 -0.00000 0.00000 -0.00000 1.78952 A9 1.87889 0.00000 0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 0.00000 -0.00000 0.00000 -0.00000 1.90030 A11 1.93689 -0.00000 0.00000 -0.00000 0.00000 1.93689 A12 1.92264 -0.00000 -0.00000 0.00000 -0.00000 1.92264 A13 1.90726 0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 0.00000 0.00000 -0.00000 0.00000 1.91757 A15 1.93940 0.00000 0.00000 -0.00000 0.00000 1.93940 A16 1.94453 -0.00000 0.00000 -0.00000 0.00000 1.94453 A17 1.85756 -0.00000 -0.00000 0.00000 -0.00000 1.85756 A18 1.92505 0.00000 -0.00000 0.00000 -0.00000 1.92505 A19 1.91038 -0.00000 -0.00000 0.00000 -0.00000 1.91038 A20 1.88471 0.00000 -0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 0.00000 -0.00000 0.00000 0.00000 1.91835 A22 1.90272 0.00000 0.00000 -0.00000 0.00000 1.90272 A23 1.88349 -0.00000 -0.00000 -0.00000 -0.00000 1.88349 A24 1.89623 -0.00000 -0.00000 0.00000 -0.00000 1.89623 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90749 0.00000 -0.00000 0.00000 0.00000 1.90749 A27 2.14424 -0.00000 -0.00000 0.00000 -0.00000 2.14424 A28 2.10457 0.00000 0.00000 -0.00000 0.00000 2.10457 A29 2.03435 0.00000 0.00000 -0.00000 0.00000 2.03435 A30 1.91942 0.00000 0.00000 -0.00000 0.00000 1.91942 A31 1.92874 -0.00000 -0.00000 0.00000 -0.00000 1.92874 A32 1.92369 -0.00000 -0.00000 0.00000 -0.00000 1.92369 A33 1.89949 0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89705 0.00000 0.00000 -0.00000 0.00000 1.89705 A35 1.89485 0.00000 0.00000 -0.00000 0.00000 1.89485 A36 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-3.13818 D115 3.13963 0.00000 -0.00000 -0.00000 -0.00000 3.13963 D116 0.00008 0.00000 -0.00000 -0.00000 -0.00000 0.00008 D117 -0.00189 0.00000 0.00000 -0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 -0.00000 0.00000 -3.14053 D119 3.13304 0.00000 0.00000 0.00000 0.00000 3.13304 D120 -0.00560 0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00336 0.00000 -0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 -0.00000 -0.00000 -0.00000 -0.00161 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 0.000024 0.000004 NO Predicted change in Energy=-2.145692D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664392 2.622770 2 9 0 -3.555853 -0.969129 1.768338 3 9 0 -6.961811 -0.892986 -1.449286 4 8 0 -0.770954 0.251592 -1.224665 5 7 0 -2.109162 1.983784 0.749141 6 7 0 1.548944 -1.080075 0.259550 7 7 0 -1.832918 2.689717 -0.368497 8 7 0 -3.694811 3.487536 0.625647 9 7 0 8.590531 0.979999 -1.725804 10 6 0 -1.492861 -0.226084 -0.115077 11 6 0 -0.877928 -1.596628 0.293744 12 6 0 -1.355128 0.789131 1.047527 13 6 0 -2.971501 -0.419450 -0.464913 14 6 0 -0.803467 -2.546282 -0.903093 15 6 0 0.481907 -1.425985 0.908980 16 6 0 -3.932427 -0.776906 0.480846 17 6 0 -3.422347 -0.231629 -1.772448 18 6 0 2.645810 -0.977208 1.082636 19 6 0 -5.275403 -0.941795 0.182408 20 6 0 -4.759811 -0.387374 -2.124195 21 6 0 -3.227283 2.461612 1.316808 22 6 0 2.399120 -1.256206 2.404362 23 6 0 -5.667104 -0.739845 -1.134730 24 6 0 3.931034 -0.573823 0.499593 25 6 0 -2.812044 3.580254 -0.395617 26 6 0 5.129830 -0.655478 1.223753 27 6 0 3.964124 -0.089723 -0.816939 28 6 0 6.329468 -0.255678 0.656728 29 6 0 5.158987 0.311297 -1.394558 30 6 0 6.349582 0.232047 -0.658455 31 6 0 7.584881 0.644223 -1.247511 32 1 0 -1.542632 -2.019849 1.054486 33 1 0 -0.300451 1.052196 1.158488 34 1 0 -1.726035 0.385129 1.988279 35 1 0 -0.126063 -2.143099 -1.657135 36 1 0 -1.792346 -2.676706 -1.350649 37 1 0 -0.432892 -3.524757 -0.586509 38 1 0 -0.969628 1.204761 -1.298566 39 1 0 -2.689633 0.037789 -2.525143 40 1 0 -5.988799 -1.215296 0.951093 41 1 0 -5.101276 -0.239687 -3.142957 42 1 0 -3.649757 2.040209 2.217959 43 1 0 3.081135 -1.233109 3.242842 44 1 0 -2.880758 4.322622 -1.178481 45 1 0 5.131367 -1.047035 2.236273 46 1 0 3.035143 -0.032093 -1.374371 47 1 0 7.254504 -0.322883 1.220359 48 1 0 5.179379 0.688108 -2.412231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443494 0.000000 3 F 8.753987 4.686091 0.000000 4 O 4.558926 4.266601 6.299780 0.000000 5 N 4.998838 3.442583 6.054511 2.947405 0.000000 6 N 2.562469 5.324256 8.682631 3.059110 4.796735 7 N 5.879787 4.574027 6.348970 2.793786 1.350469 8 N 7.090679 4.602925 5.845307 4.737502 2.188791 9 N 9.348451 12.788384 15.667159 9.403144 11.027980 10 C 3.819709 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367644 2.394352 3.813486 12 C 3.595587 2.907617 6.363842 2.406878 1.443882 13 C 4.992525 2.372978 4.137125 2.422793 2.827205 14 C 3.952138 4.147238 6.399759 2.816481 4.995620 15 C 1.750776 4.153399 7.826522 2.989375 4.285523 16 C 5.224042 1.355136 3.593891 3.736507 3.319291 17 C 6.226583 3.619240 3.615195 2.750174 3.604292 18 C 2.538183 6.239462 9.936001 4.302077 5.611457 19 C 6.539888 2.339395 2.347080 4.867657 4.348020 20 C 7.383137 4.115795 2.357955 4.138648 4.572132 21 C 5.877053 3.475892 5.731606 4.168552 1.341924 22 C 1.713894 5.995719 10.129638 5.049025 5.793263 23 C 7.492605 3.596909 1.341143 4.996330 4.860667 24 C 3.977811 7.603911 11.070415 5.075733 6.564114 25 C 7.021221 5.092430 6.191984 3.991661 2.086440 26 C 4.708228 8.708389 12.385852 6.452656 7.719712 27 C 4.964739 8.000442 10.973658 4.764840 6.605818 28 C 6.082118 9.973177 13.472178 7.362945 8.731220 29 C 6.284174 9.359051 12.180601 5.932675 7.760067 30 C 6.762409 10.268875 13.382238 7.143039 8.752157 31 C 8.187732 11.653936 14.629080 8.365086 9.987768 32 H 2.799489 2.380473 6.075047 3.308996 4.055030 33 H 3.259629 3.880118 7.413362 2.557685 2.075297 34 H 3.275452 2.287056 6.392479 3.354552 2.058627 35 H 4.394584 4.987538 6.952226 2.517431 5.172428 36 H 4.823997 3.969113 5.469438 3.103875 5.121490 37 H 3.893217 4.672197 7.092065 3.844780 5.910826 38 H 5.153869 4.562922 6.350553 0.976455 2.469518 39 H 6.420449 4.494241 4.502813 2.327720 3.852892 40 H 6.956524 2.578315 2.610068 5.840512 5.032543 41 H 8.336567 5.200119 2.599406 4.761606 5.389341 42 H 5.765104 3.044190 5.746479 4.830975 2.129330 43 H 2.451460 6.803929 11.090199 6.082889 6.595917 44 H 7.966712 6.094434 6.628039 4.585487 3.127499 45 H 4.442547 8.700162 12.643260 6.964331 7.988909 46 H 4.885519 7.361786 10.034234 3.819590 5.919201 47 H 6.788877 10.843512 14.476037 8.409289 9.655102 48 H 7.107344 9.824860 12.281516 6.083365 8.049589 6 7 8 9 10 6 N 0.000000 7 N 5.103211 0.000000 8 N 6.963768 2.256432 0.000000 9 N 7.600624 10.649586 12.757221 0.000000 10 C 3.181544 2.946482 4.380437 10.282211 0.000000 11 C 2.481472 4.441095 5.821831 10.018448 1.556813 12 C 3.542383 2.417774 3.596316 10.326855 1.549607 13 C 4.625548 3.312489 4.120320 11.714473 1.531716 14 C 3.005885 5.362952 6.863227 10.067706 2.545497 15 C 1.296140 4.891765 6.455071 8.858929 2.527481 16 C 5.494207 4.140870 4.273511 12.836686 2.570995 17 C 5.437151 3.609934 4.433654 12.073916 2.543586 18 C 1.375197 5.967506 7.768285 6.859861 4.373477 19 C 6.826183 5.034091 4.723738 14.127939 3.861135 20 C 6.779562 4.595396 4.869372 13.426095 3.838689 21 C 6.039345 2.199213 1.322424 12.292818 3.504600 22 C 2.313879 6.416323 7.924829 7.771258 4.749341 23 C 7.357385 5.200961 4.985942 14.373147 4.327580 24 C 2.447093 6.680375 8.640836 5.392371 5.469678 25 C 6.416084 1.323813 1.353091 11.770702 4.038212 26 C 3.732655 7.887043 9.767117 4.832299 6.770294 27 C 2.823601 6.444539 8.575379 4.834664 5.503625 28 C 4.867319 8.737905 10.700411 3.509381 7.860368 29 C 4.207660 7.456300 9.620783 3.511748 6.795066 30 C 5.060684 8.548539 10.636586 2.592396 7.874582 31 C 6.455771 9.677378 11.782386 1.163117 9.189409 32 H 3.327603 4.928403 5.928496 10.927492 2.141949 33 H 2.962250 2.713229 4.211471 9.347401 2.162824 34 H 3.982564 3.298021 3.918900 10.980884 2.202739 35 H 2.758505 5.284889 7.046354 9.259452 2.814432 36 H 4.038093 5.455709 6.747073 11.014371 2.760775 37 H 3.258828 6.373953 7.828262 10.149531 3.496716 38 H 3.740508 1.953303 4.042312 9.572339 1.929180 39 H 5.193233 3.523890 4.778976 11.347633 2.703758 40 H 7.570606 5.853357 5.242607 14.984723 4.725327 41 H 7.517229 5.192417 5.483859 13.818883 4.710510 42 H 6.371658 3.226844 2.152265 12.903564 3.902735 43 H 3.357239 7.251086 8.663004 7.742011 5.762912 44 H 7.132974 2.102480 2.148238 11.960901 4.873173 45 H 4.091733 8.321622 10.052754 5.636731 7.076948 46 H 2.444740 5.667279 7.853671 5.657752 4.703858 47 H 5.835230 9.704713 11.608639 3.487455 8.849246 48 H 4.841998 7.573348 9.788603 3.491752 7.115578 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851801 4.482293 17 C 3.550555 3.642473 1.395775 3.601657 4.884644 18 C 3.663710 4.373637 5.853220 4.278158 2.216762 19 C 4.447357 4.371851 2.449456 4.873489 5.823140 20 C 4.730511 4.799567 2.439733 4.669543 6.144467 21 C 4.799525 2.524810 3.397127 5.990146 5.388675 22 C 3.912754 4.485397 6.146257 4.781226 2.437355 23 C 5.070583 5.068841 2.795994 5.193441 6.515970 24 C 4.920836 5.486474 6.971305 5.317295 3.576347 25 C 5.569213 3.463472 4.003481 6.467330 6.133067 26 C 6.151735 6.646250 8.278820 6.580474 4.721859 27 C 5.191325 5.704653 6.952376 5.363957 4.109772 28 C 7.340059 7.765139 9.369788 7.652364 5.968854 29 C 6.552472 6.973221 8.216025 6.630095 5.495408 30 C 7.515826 7.910959 9.345827 7.677569 6.295675 31 C 8.889096 9.231033 10.638659 8.981222 7.706391 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741915 1.088946 2.866476 4.219519 3.052872 35 H 2.160986 4.174180 3.533961 1.090877 2.732916 36 H 2.169506 4.237268 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709342 3.775491 3.728409 39 H 3.728232 3.887080 2.129099 3.586933 4.898418 40 H 5.167061 5.049547 3.426738 5.665438 6.474272 41 H 5.611494 5.714214 3.426394 5.367358 6.999817 42 H 4.961071 2.863639 3.702399 6.235241 5.549646 43 H 4.950102 5.346896 7.144500 5.831238 3.498585 44 H 6.419991 4.446146 4.796317 7.181422 6.979361 45 H 6.339330 6.845381 8.564271 6.879362 4.850029 46 H 4.532385 5.080796 6.087441 4.612828 3.698059 47 H 8.283568 8.682870 10.364393 8.624585 6.868906 48 H 7.016644 7.394587 8.453140 6.966580 6.129117 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418196 4.103060 6.809812 4.130960 4.722908 22 C 6.634617 7.237747 1.373191 7.995888 8.515456 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866106 7.703992 1.467808 9.219245 9.080188 25 C 4.583481 4.098608 7.262497 5.181812 4.745930 26 C 9.093468 9.071747 2.508740 10.461130 10.444406 27 C 8.031936 7.449369 2.476685 9.332394 8.826356 28 C 10.276630 10.049845 3.777743 11.634808 11.433415 29 C 9.346397 8.606792 3.756700 10.627020 9.970108 30 C 10.394022 9.846145 4.267507 11.714316 11.222775 31 C 11.732656 11.054490 5.696758 13.036373 12.418703 32 H 2.754104 3.837006 4.316358 3.981996 4.808246 33 H 4.122629 4.470439 3.578364 5.447832 5.721386 34 H 2.913906 4.171443 4.667888 4.197607 5.168462 35 H 4.574479 3.812152 4.068038 5.598460 4.977181 36 H 3.397581 2.968706 5.339139 4.182327 3.826912 37 H 4.575661 4.603040 4.330642 5.541916 5.561463 38 H 3.983904 2.881599 4.847938 5.033953 4.193095 39 H 3.353242 1.084438 6.520218 3.869964 2.151084 40 H 2.154526 3.869361 8.638892 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321687 4.597425 7.073042 3.959613 5.097027 43 H 7.551609 8.273535 2.218441 8.904091 9.539433 44 H 5.464848 4.624642 7.983972 5.941416 5.158418 45 H 9.236171 9.481601 2.741121 10.608029 10.829784 46 H 7.248698 6.472825 2.661148 8.503899 7.838991 47 H 11.220538 11.088750 4.656949 12.588048 12.471326 48 H 9.671669 8.674384 4.626699 10.894549 10.001356 21 22 23 24 25 21 C 0.000000 22 C 6.830912 0.000000 23 C 4.712971 8.823591 0.000000 24 C 7.818133 2.537824 9.737701 0.000000 25 C 2.087147 7.641169 5.230766 7.970374 0.000000 26 C 8.919991 3.035043 11.051848 1.402920 9.145335 27 C 7.923290 3.766523 9.658375 1.403105 7.717687 28 C 9.957453 4.416211 12.139254 2.424540 9.969406 29 C 9.072204 4.950325 10.880103 2.424688 8.673021 30 C 10.029405 5.215543 12.065328 2.799977 9.757815 31 C 11.259730 6.621172 13.324544 4.229256 10.837069 32 H 4.794825 4.235886 4.841729 5.688578 5.922445 33 H 3.252363 3.764121 6.105016 4.580780 3.887727 34 H 2.648849 4.459149 5.152745 5.927749 4.131731 35 H 6.298037 4.864040 5.739787 4.855321 6.446913 36 H 5.964619 5.803992 4.337256 6.372017 6.411039 37 H 6.875161 4.702332 5.954263 5.378799 7.495197 38 H 3.676529 5.578216 5.086710 5.514818 3.138915 39 H 4.574338 7.202072 3.376877 7.304541 4.135084 40 H 4.612957 8.512981 2.163377 9.950800 5.907851 41 H 5.540611 9.384136 2.145529 9.744868 5.232629 42 H 1.080805 6.891300 4.799887 8.200874 3.147107 43 H 7.560205 1.081076 9.794801 2.946591 8.434240 44 H 3.132076 8.475683 5.778773 8.555210 1.081067 45 H 9.111698 2.745392 11.316580 2.163512 9.562240 46 H 7.258029 4.022661 8.734269 2.146587 6.942378 47 H 10.845763 5.084064 13.141090 3.409975 10.917017 48 H 9.366057 5.891499 11.014411 3.410213 8.734649 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812629 6.127967 8.077158 7.506248 8.384047 33 H 5.692834 4.836619 6.776291 6.072267 6.942395 34 H 6.976407 6.361812 8.189920 7.671543 8.499660 35 H 6.175512 4.653162 7.112679 5.833075 6.969408 36 H 7.656986 6.333583 8.709467 7.566447 8.673579 37 H 6.515650 5.584470 7.613280 6.829156 7.753754 38 H 6.857548 5.123432 7.696288 6.194143 7.411257 39 H 8.699358 6.870713 9.568417 7.934347 9.231991 40 H 11.136051 10.171211 12.359094 11.493724 12.526814 41 H 11.131782 9.360253 12.045737 10.422739 11.726783 42 H 9.237766 8.468672 10.358256 9.676434 10.560775 43 H 2.933860 4.309156 4.265563 5.311133 5.296182 44 H 9.732508 8.151804 10.447827 8.987486 10.109520 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254316 3.315311 0.000000 34 H 9.860559 2.586411 1.779276 0.000000 35 H 8.209483 3.061822 4.262400 4.716025 0.000000 36 H 9.948447 2.505693 4.735634 4.530748 1.776280 37 H 9.061016 2.487798 4.900107 4.856847 1.774644 38 H 8.573006 4.032778 2.551115 3.470922 3.471071 39 H 10.371390 4.285234 4.506256 4.628190 3.475859 40 H 13.875751 4.519556 6.127139 4.669933 6.483467 41 H 12.857395 5.783723 6.574140 6.173511 5.530225 42 H 11.839567 4.719927 3.649178 2.548087 6.703196 43 H 6.631092 5.175624 4.582823 5.225084 5.926548 44 H 11.093466 6.855921 4.776515 5.183204 7.044359 45 H 4.584413 6.847280 5.922249 7.009747 6.633291 46 H 4.601479 5.550365 4.326343 5.843827 3.811762 47 H 2.671109 8.960849 7.679324 9.041077 8.128095 48 H 2.673002 8.033467 6.550658 8.193963 6.060827 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968042 4.812841 0.000000 39 H 3.090799 4.641434 2.413448 0.000000 40 H 5.004393 6.210147 6.009136 4.953679 0.000000 41 H 4.483352 6.254672 4.749603 2.504938 4.301250 42 H 6.199534 7.012995 4.499669 5.237226 4.204091 43 H 6.850909 5.680138 6.555629 8.257517 9.355005 44 H 7.085539 8.241591 3.658948 4.495533 6.698025 45 H 7.966156 6.713284 7.401878 9.220410 11.195449 46 H 5.504471 4.984646 4.192105 5.839711 9.393577 47 H 9.695157 8.521317 8.735847 10.632249 13.276068 48 H 7.813698 7.251143 6.270364 7.896646 11.817914 41 42 43 44 45 41 H 0.000000 42 H 6.003687 0.000000 43 H 10.426752 7.554462 0.000000 44 H 5.441004 4.163721 9.271375 0.000000 45 H 11.588568 9.308036 2.291562 10.231710 0.000000 46 H 8.329005 7.866839 4.771081 7.348455 4.296628 47 H 13.103845 11.201889 4.726094 11.404328 2.462558 48 H 10.348268 10.060839 6.330367 8.927353 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3649328424 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3105889351 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1897. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2817 2614. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1897. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1533 430. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000311 -0.000000823 -0.000000587 2 9 0.000000225 -0.000000268 0.000000300 3 9 -0.000000295 0.000000901 0.000000879 4 8 -0.000000173 0.000000412 0.000000201 5 7 0.000000365 -0.000000113 0.000000851 6 7 0.000000025 -0.000000186 -0.000000523 7 7 0.000000067 0.000000205 0.000001192 8 7 0.000000333 0.000000178 0.000001525 9 7 -0.000000176 -0.000000117 -0.000001101 10 6 -0.000000029 0.000000150 0.000000216 11 6 -0.000000039 -0.000000041 -0.000000290 12 6 0.000000223 -0.000000180 0.000000465 13 6 -0.000000100 0.000000318 0.000000400 14 6 -0.000000321 0.000000305 -0.000000579 15 6 0.000000003 -0.000000332 -0.000000467 16 6 0.000000034 0.000000128 0.000000432 17 6 -0.000000291 0.000000746 0.000000494 18 6 0.000000167 -0.000000516 -0.000000663 19 6 -0.000000028 0.000000313 0.000000583 20 6 -0.000000378 0.000000937 0.000000666 21 6 0.000000466 -0.000000228 0.000001255 22 6 0.000000315 -0.000000861 -0.000000802 23 6 -0.000000210 0.000000713 0.000000746 24 6 -0.000000016 -0.000000438 -0.000000816 25 6 0.000000211 0.000000295 0.000001500 26 6 0.000000148 -0.000000735 -0.000001013 27 6 -0.000000112 -0.000000060 -0.000000622 28 6 0.000000119 -0.000000661 -0.000001066 29 6 -0.000000251 0.000000019 -0.000000730 30 6 -0.000000095 -0.000000282 -0.000000930 31 6 -0.000000127 -0.000000187 -0.000001035 32 1 0.000000043 -0.000000206 -0.000000321 33 1 0.000000258 -0.000000333 0.000000368 34 1 0.000000363 -0.000000467 0.000000402 35 1 -0.000000404 0.000000476 -0.000000589 36 1 -0.000000401 0.000000503 -0.000000468 37 1 -0.000000332 0.000000183 -0.000000933 38 1 -0.000000104 0.000000417 0.000000522 39 1 -0.000000388 0.000000908 0.000000457 40 1 0.000000083 0.000000140 0.000000636 41 1 -0.000000513 0.000001257 0.000000769 42 1 0.000000488 -0.000000407 0.000001235 43 1 0.000000447 -0.000001164 -0.000000839 44 1 0.000000121 0.000000527 0.000001742 45 1 0.000000304 -0.000001034 -0.000001106 46 1 -0.000000198 0.000000175 -0.000000481 47 1 0.000000188 -0.000000888 -0.000001251 48 1 -0.000000326 0.000000323 -0.000000624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001742 RMS 0.000000589 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 0.000000017 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 83 DE= -1.50D-11 DEPred=-2.15D-11 R= 6.99D-01 Trust test= 6.99D-01 RLast= 8.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00150 0.00308 0.00369 0.00469 0.00546 Eigenvalues --- 0.00840 0.01008 0.01313 0.01414 0.01523 Eigenvalues --- 0.01813 0.01864 0.01913 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02163 0.02173 Eigenvalues --- 0.02177 0.02196 0.02201 0.02213 0.02223 Eigenvalues --- 0.02242 0.02244 0.02255 0.02264 0.02441 Eigenvalues --- 0.02477 0.02507 0.02605 0.02816 0.04003 Eigenvalues --- 0.04771 0.04986 0.05070 0.05487 0.05647 Eigenvalues --- 0.05681 0.05700 0.05936 0.06593 0.06732 Eigenvalues --- 0.07457 0.08015 0.08333 0.09211 0.12491 Eigenvalues --- 0.14610 0.15145 0.15824 0.15934 0.16000 Eigenvalues --- 0.16002 0.16004 0.16004 0.16006 0.16015 Eigenvalues --- 0.16017 0.16089 0.16220 0.16640 0.17065 Eigenvalues --- 0.17371 0.19562 0.20360 0.21833 0.22251 Eigenvalues --- 0.22681 0.22828 0.23390 0.23883 0.24068 Eigenvalues --- 0.24579 0.24694 0.24841 0.24997 0.25030 Eigenvalues --- 0.25182 0.25706 0.25868 0.26478 0.27393 Eigenvalues --- 0.28263 0.29069 0.29600 0.31705 0.31960 Eigenvalues --- 0.32864 0.33530 0.34246 0.34422 0.34454 Eigenvalues --- 0.34479 0.34647 0.34760 0.35079 0.35330 Eigenvalues --- 0.35347 0.35374 0.35443 0.35482 0.35545 Eigenvalues --- 0.35689 0.35901 0.35979 0.36097 0.36220 Eigenvalues --- 0.37241 0.41129 0.41870 0.42331 0.42759 Eigenvalues --- 0.42935 0.44764 0.44992 0.45375 0.46052 Eigenvalues --- 0.46499 0.46673 0.47049 0.47472 0.47772 Eigenvalues --- 0.48668 0.49172 0.49715 0.50242 0.52571 Eigenvalues --- 0.52842 0.53991 0.55166 0.56314 0.60702 Eigenvalues --- 0.64536 0.66092 1.26187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-3.55226908D-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= 1.50341996D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 -0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.158719D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664392 2.622773 2 9 0 -3.555853 -0.969125 1.768341 3 9 0 -6.961813 -0.892988 -1.449281 4 8 0 -0.770954 0.251585 -1.224666 5 7 0 -2.109158 1.983785 0.749134 6 7 0 1.548943 -1.080076 0.259552 7 7 0 -1.832911 2.689715 -0.368506 8 7 0 -3.694806 3.487539 0.625633 9 7 0 8.590526 0.980011 -1.725800 10 6 0 -1.492861 -0.226086 -0.115077 11 6 0 -0.877929 -1.596630 0.293747 12 6 0 -1.355127 0.789132 1.047524 13 6 0 -2.971501 -0.419452 -0.464912 14 6 0 -0.803469 -2.546287 -0.903087 15 6 0 0.481907 -1.425986 0.908983 16 6 0 -3.932427 -0.776905 0.480848 17 6 0 -3.422348 -0.231634 -1.772447 18 6 0 2.645810 -0.977209 1.082637 19 6 0 -5.275403 -0.941794 0.182412 20 6 0 -4.759812 -0.387379 -2.124193 21 6 0 -3.227280 2.461616 1.316797 22 6 0 2.399121 -1.256206 2.404363 23 6 0 -5.667104 -0.739847 -1.134727 24 6 0 3.931033 -0.573823 0.499594 25 6 0 -2.812036 3.580254 -0.395630 26 6 0 5.129833 -0.655503 1.223744 27 6 0 3.964118 -0.089696 -0.816929 28 6 0 6.329470 -0.255700 0.656720 29 6 0 5.158980 0.311328 -1.394546 30 6 0 6.349579 0.232053 -0.658453 31 6 0 7.584878 0.644233 -1.247508 32 1 0 -1.542633 -2.019848 1.054491 33 1 0 -0.300449 1.052195 1.158484 34 1 0 -1.726035 0.385134 1.988277 35 1 0 -0.126066 -2.143106 -1.657131 36 1 0 -1.792349 -2.676712 -1.350642 37 1 0 -0.432894 -3.524761 -0.586501 38 1 0 -0.969625 1.204755 -1.298570 39 1 0 -2.689633 0.037781 -2.525143 40 1 0 -5.988799 -1.215293 0.951098 41 1 0 -5.101278 -0.239694 -3.142955 42 1 0 -3.649756 2.040216 2.217949 43 1 0 3.081136 -1.233106 3.242843 44 1 0 -2.880748 4.322619 -1.178496 45 1 0 5.131372 -1.047084 2.236255 46 1 0 3.035134 -0.032047 -1.374354 47 1 0 7.254510 -0.322925 1.220343 48 1 0 5.179369 0.688160 -2.412212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443495 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558927 4.266601 6.299780 0.000000 5 N 4.998841 3.442584 6.054511 2.947404 0.000000 6 N 2.562470 5.324255 8.682630 3.059109 4.796732 7 N 5.879789 4.574030 6.348973 2.793786 1.350469 8 N 7.090683 4.602928 5.845307 4.737500 2.188791 9 N 9.348450 12.788381 15.667158 9.403141 11.027970 10 C 3.819711 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367645 2.394353 3.813486 12 C 3.595590 2.907618 6.363842 2.406878 1.443882 13 C 4.992526 2.372978 4.137125 2.422793 2.827205 14 C 3.952137 4.147238 6.399759 2.816481 4.995620 15 C 1.750776 4.153399 7.826522 2.989375 4.285523 16 C 5.224043 1.355136 3.593891 3.736507 3.319292 17 C 6.226584 3.619240 3.615195 2.750173 3.604292 18 C 2.538183 6.239461 9.936001 4.302077 5.611455 19 C 6.539889 2.339395 2.347080 4.867657 4.348021 20 C 7.383138 4.115795 2.357955 4.138648 4.572132 21 C 5.877057 3.475894 5.731605 4.168550 1.341924 22 C 1.713894 5.995719 10.129638 5.049026 5.793264 23 C 7.492606 3.596909 1.341143 4.996330 4.860667 24 C 3.977811 7.603910 11.070414 5.075732 6.564110 25 C 7.021223 5.092433 6.191988 3.991660 2.086440 26 C 4.708228 8.708391 12.385853 6.452659 7.719720 27 C 4.964738 8.000436 10.973655 4.764833 6.605797 28 C 6.082118 9.973179 13.472178 7.362946 8.731225 29 C 6.284173 9.359045 12.180599 5.932668 7.760046 30 C 6.762408 10.268872 13.382237 7.143036 8.752148 31 C 8.187731 11.653933 14.629079 8.365083 9.987758 32 H 2.799489 2.380473 6.075047 3.308997 4.055031 33 H 3.259631 3.880118 7.413362 2.557686 2.075297 34 H 3.275456 2.287055 6.392478 3.354552 2.058628 35 H 4.394584 4.987537 6.952225 2.517430 5.172427 36 H 4.823996 3.969112 5.469438 3.103875 5.121490 37 H 3.893216 4.672197 7.092065 3.844780 5.910826 38 H 5.153870 4.562923 6.350555 0.976455 2.469517 39 H 6.420450 4.494241 4.502813 2.327720 3.852891 40 H 6.956524 2.578315 2.610068 5.840512 5.032544 41 H 8.336568 5.200119 2.599406 4.761606 5.389341 42 H 5.765109 3.044191 5.746475 4.830973 2.129330 43 H 2.451460 6.803930 11.090199 6.082889 6.595917 44 H 7.966714 6.094438 6.628045 4.585486 3.127499 45 H 4.442548 8.700167 12.643261 6.964336 7.988929 46 H 4.885517 7.361777 10.034230 3.819576 5.919166 47 H 6.788877 10.843515 14.476038 8.409293 9.655114 48 H 7.107342 9.824852 12.281512 6.083355 8.049557 6 7 8 9 10 6 N 0.000000 7 N 5.103207 0.000000 8 N 6.963765 2.256432 0.000000 9 N 7.600624 10.649572 12.757206 0.000000 10 C 3.181543 2.946482 4.380437 10.282208 0.000000 11 C 2.481472 4.441095 5.821831 10.018448 1.556813 12 C 3.542381 2.417774 3.596316 10.326848 1.549607 13 C 4.625547 3.312491 4.120320 11.714470 1.531716 14 C 3.005886 5.362952 6.863226 10.067711 2.545497 15 C 1.296140 4.891764 6.455071 8.858929 2.527481 16 C 5.494207 4.140873 4.273513 12.836683 2.570995 17 C 5.437151 3.609936 4.433652 12.073915 2.543586 18 C 1.375197 5.967503 7.768284 6.859861 4.373477 19 C 6.826182 5.034095 4.723740 14.127937 3.861135 20 C 6.779562 4.595399 4.869370 13.426094 3.838689 21 C 6.039343 2.199213 1.322424 12.292807 3.504600 22 C 2.313879 6.416322 7.924831 7.771256 4.749341 23 C 7.357385 5.200964 4.985943 14.373146 4.327580 24 C 2.447093 6.680369 8.640831 5.392370 5.469677 25 C 6.416080 1.323813 1.353091 11.770686 4.038212 26 C 3.732653 7.887049 9.767127 4.832299 6.770296 27 C 2.823603 6.444514 8.575354 4.834664 5.503618 28 C 4.867318 8.737908 10.700417 3.509381 7.860370 29 C 4.207662 7.456275 9.620757 3.511748 6.795060 30 C 5.060684 8.548527 10.636575 2.592396 7.874580 31 C 6.455771 9.677365 11.782373 1.163117 9.189406 32 H 3.327603 4.928404 5.928497 10.927493 2.141950 33 H 2.962248 2.713229 4.211471 9.347393 2.162824 34 H 3.982563 3.298021 3.918900 10.980878 2.202739 35 H 2.758507 5.284888 7.046352 9.259457 2.814431 36 H 4.038093 5.455710 6.747073 11.014375 2.760775 37 H 3.258829 6.373953 7.828262 10.149537 3.496716 38 H 3.740505 1.953302 4.042310 9.572331 1.929180 39 H 5.193232 3.523891 4.778973 11.347632 2.703758 40 H 7.570605 5.853361 5.242610 14.984721 4.725327 41 H 7.517229 5.192420 5.483857 13.818882 4.710510 42 H 6.371657 3.226844 2.152265 12.903554 3.902734 43 H 3.357239 7.251084 8.663005 7.742008 5.762912 44 H 7.132970 2.102480 2.148238 11.960882 4.873173 45 H 4.091729 8.321640 10.052777 5.636732 7.076953 46 H 2.444745 5.667238 7.853631 5.657752 4.703846 47 H 5.835229 9.704724 11.608653 3.487455 8.849249 48 H 4.842001 7.573310 9.788564 3.491752 7.115569 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529642 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851801 4.482293 17 C 3.550555 3.642472 1.395775 3.601657 4.884644 18 C 3.663709 4.373636 5.853220 4.278158 2.216762 19 C 4.447357 4.371851 2.449456 4.873489 5.823140 20 C 4.730511 4.799567 2.439733 4.669543 6.144467 21 C 4.799525 2.524810 3.397126 5.990145 5.388676 22 C 3.912754 4.485398 6.146257 4.781226 2.437355 23 C 5.070583 5.068841 2.795994 5.193441 6.515970 24 C 4.920836 5.486471 6.971304 5.317297 3.576346 25 C 5.569213 3.463472 4.003483 6.467330 6.133067 26 C 6.151733 6.646257 8.278822 6.580467 4.721857 27 C 5.191327 5.704638 6.952371 5.363968 4.109773 28 C 7.340058 7.765143 9.369789 7.652360 5.968853 29 C 6.552474 6.973206 8.216020 6.630106 5.495409 30 C 7.515826 7.910954 9.345825 7.677573 6.295675 31 C 8.889097 9.231027 10.638657 8.981226 7.706391 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741916 1.088946 2.866475 4.219519 3.052873 35 H 2.160986 4.174179 3.533960 1.090877 2.732916 36 H 2.169506 4.237268 2.696320 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709343 3.775491 3.728408 39 H 3.728232 3.887079 2.129099 3.586934 4.898418 40 H 5.167060 5.049547 3.426738 5.665438 6.474271 41 H 5.611495 5.714214 3.426394 5.367359 6.999817 42 H 4.961071 2.863639 3.702396 6.235241 5.549647 43 H 4.950102 5.346896 7.144501 5.831238 3.498585 44 H 6.419992 4.446146 4.796319 7.181422 6.979360 45 H 6.339325 6.845396 8.564274 6.879348 4.850026 46 H 4.532389 5.080770 6.087433 4.612849 3.698062 47 H 8.283566 8.682879 10.364396 8.624577 6.868904 48 H 7.016647 7.394566 8.453133 6.966596 6.129119 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608742 6.747587 0.000000 19 C 1.385581 2.785608 7.972281 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418196 4.103057 6.809812 4.130961 4.722906 22 C 6.634617 7.237748 1.373191 7.995889 8.515456 23 C 2.370772 2.388284 8.606834 1.388908 1.387969 24 C 7.866105 7.703991 1.467808 9.219244 9.080187 25 C 4.583484 4.098609 7.262494 5.181816 4.745932 26 C 9.093470 9.071748 2.508740 10.461131 10.444407 27 C 8.031931 7.449365 2.476685 9.332390 8.826353 28 C 10.276630 10.049845 3.777742 11.634809 11.433416 29 C 9.346392 8.606788 3.756700 10.627016 9.970106 30 C 10.394020 9.846143 4.267507 11.714315 11.222774 31 C 11.732654 11.054489 5.696757 13.036371 12.418702 32 H 2.754104 3.837007 4.316357 3.981996 4.808246 33 H 4.122629 4.470440 3.578362 5.447832 5.721386 34 H 2.913906 4.171442 4.667889 4.197606 5.168461 35 H 4.574478 3.812152 4.068038 5.598459 4.977181 36 H 3.397581 2.968707 5.339139 4.182327 3.826913 37 H 4.575661 4.603041 4.330642 5.541916 5.561464 38 H 3.983906 2.881601 4.847936 5.033955 4.193097 39 H 3.353242 1.084438 6.520218 3.869965 2.151084 40 H 2.154526 3.869361 8.638892 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321685 4.597421 7.073043 3.959611 5.097022 43 H 7.551609 8.273535 2.218441 8.904091 9.539433 44 H 5.464852 4.624644 7.983968 5.941421 5.158421 45 H 9.236175 9.481603 2.741120 10.608031 10.829785 46 H 7.248690 6.472819 2.661148 8.503892 7.838986 47 H 11.220540 11.088752 4.656948 12.588050 12.471327 48 H 9.671662 8.674379 4.626699 10.894543 10.001352 21 22 23 24 25 21 C 0.000000 22 C 6.830914 0.000000 23 C 4.712969 8.823592 0.000000 24 C 7.818130 2.537823 9.737700 0.000000 25 C 2.087147 7.641169 5.230770 7.970368 0.000000 26 C 8.920001 3.035044 11.051848 1.402920 9.145342 27 C 7.923268 3.766521 9.658371 1.403105 7.717661 28 C 9.957459 4.416211 12.139254 2.424540 9.969409 29 C 9.072182 4.950323 10.880100 2.424688 8.672993 30 C 10.029396 5.215542 12.065327 2.799977 9.757803 31 C 11.259720 6.621171 13.324542 4.229256 10.837054 32 H 4.794826 4.235886 4.841729 5.688578 5.922447 33 H 3.252364 3.764121 6.105016 4.580776 3.887727 34 H 2.648849 4.459151 5.152744 5.927747 4.131732 35 H 6.298035 4.864040 5.739787 4.855323 6.446912 36 H 5.964618 5.803991 4.337257 6.372018 6.411039 37 H 6.875162 4.702331 5.954263 5.378801 7.495197 38 H 3.676527 5.578215 5.086712 5.514814 3.138913 39 H 4.574335 7.202073 3.376877 7.304541 4.135084 40 H 4.612958 8.512981 2.163377 9.950799 5.907856 41 H 5.540608 9.384136 2.145529 9.744867 5.232631 42 H 1.080805 6.891303 4.799883 8.200872 3.147107 43 H 7.560207 1.081076 9.794801 2.946590 8.434239 44 H 3.132076 8.475682 5.778778 8.555202 1.081067 45 H 9.111720 2.745395 11.316582 2.163512 9.562260 46 H 7.257994 4.022658 8.734264 2.146587 6.942335 47 H 10.845777 5.084065 13.141092 3.409975 10.917029 48 H 9.366024 5.891496 11.014407 3.410213 8.734607 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812627 6.127969 8.077156 7.506250 8.384047 33 H 5.692842 4.836600 6.776296 6.072250 6.942389 34 H 6.976414 6.361798 8.189925 7.671530 8.499656 35 H 6.175505 4.653175 7.112675 5.833087 6.969412 36 H 7.656980 6.333594 8.709463 7.566458 8.673582 37 H 6.515640 5.584486 7.613273 6.829171 7.753758 38 H 6.857551 5.123417 7.696290 6.194128 7.411251 39 H 8.699359 6.870710 9.568417 7.934344 9.231989 40 H 11.136052 10.171206 12.359095 11.493719 12.526812 41 H 11.131782 9.360251 12.045737 10.422737 11.726782 42 H 9.237777 8.468653 10.358264 9.676415 10.560769 43 H 2.933862 4.309151 4.265563 5.311129 5.296179 44 H 9.732515 8.151775 10.447830 8.987456 10.109506 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254308 3.315311 0.000000 34 H 9.860554 2.586412 1.779276 0.000000 35 H 8.209488 3.061822 4.262399 4.716026 0.000000 36 H 9.948451 2.505692 4.735634 4.530748 1.776280 37 H 9.061021 2.487798 4.900106 4.856848 1.774644 38 H 8.572999 4.032778 2.551114 3.470922 3.471071 39 H 10.371389 4.285234 4.506256 4.628189 3.475859 40 H 13.875748 4.519556 6.127139 4.669932 6.483466 41 H 12.857394 5.783723 6.574140 6.173510 5.530225 42 H 11.839559 4.719928 3.649179 2.548088 6.703195 43 H 6.631089 5.175624 4.582823 5.225086 5.926549 44 H 11.093449 6.855923 4.776514 5.183204 7.044358 45 H 4.584413 6.847276 5.922267 7.009763 6.633278 46 H 4.601479 5.550369 4.326311 5.843805 3.811787 47 H 2.671109 8.960847 7.679335 9.041087 8.128088 48 H 2.673002 8.033470 6.550633 8.193944 6.060845 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812841 0.000000 39 H 3.090800 4.641434 2.413449 0.000000 40 H 5.004392 6.210147 6.009138 4.953679 0.000000 41 H 4.483353 6.254672 4.749605 2.504938 4.301250 42 H 6.199533 7.012996 4.499667 5.237222 4.204089 43 H 6.850909 5.680138 6.555627 8.257517 9.355005 44 H 7.085540 8.241591 3.658946 4.495533 6.698031 45 H 7.966143 6.713263 7.401887 9.220411 11.195451 46 H 5.504489 4.984675 4.192078 5.839705 9.393570 47 H 9.695150 8.521304 8.735852 10.632251 13.276070 48 H 7.813715 7.251167 6.270342 7.896641 11.817908 41 42 43 44 45 41 H 0.000000 42 H 6.003682 0.000000 43 H 10.426753 7.554466 0.000000 44 H 5.441007 4.163721 9.271374 0.000000 45 H 11.588568 9.308060 2.291570 10.231730 0.000000 46 H 8.329002 7.866808 4.771075 7.348411 4.296628 47 H 13.103846 11.201905 4.726096 11.404339 2.462559 48 H 10.348265 10.060810 6.330362 8.927308 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864657 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3650618690 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3107179541 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3175. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3615 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3175. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 1461 484. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000321 -0.000000816 -0.000000596 2 9 0.000000232 -0.000000271 0.000000298 3 9 -0.000000282 0.000000900 0.000000894 4 8 -0.000000139 0.000000371 0.000000241 5 7 0.000000183 -0.000000031 0.000000975 6 7 -0.000000038 -0.000000177 -0.000000558 7 7 0.000000246 0.000000233 0.000000986 8 7 0.000000423 -0.000000028 0.000001695 9 7 -0.000000243 -0.000000142 -0.000001073 10 6 -0.000000017 0.000000079 0.000000164 11 6 -0.000000100 0.000000028 -0.000000319 12 6 0.000000256 -0.000000248 0.000000468 13 6 -0.000000109 0.000000356 0.000000329 14 6 -0.000000304 0.000000284 -0.000000615 15 6 0.000000103 -0.000000316 -0.000000448 16 6 0.000000031 0.000000122 0.000000447 17 6 -0.000000278 0.000000735 0.000000541 18 6 0.000000043 -0.000000509 -0.000000740 19 6 0.000000012 0.000000307 0.000000643 20 6 -0.000000345 0.000000937 0.000000684 21 6 0.000000322 -0.000000111 0.000001256 22 6 0.000000329 -0.000000896 -0.000000690 23 6 -0.000000256 0.000000726 0.000000660 24 6 0.000000096 -0.000000447 -0.000000748 25 6 0.000000131 0.000000304 0.000001546 26 6 0.000000149 -0.000000716 -0.000001002 27 6 -0.000000159 -0.000000082 -0.000000663 28 6 0.000000064 -0.000000686 -0.000000971 29 6 -0.000000237 0.000000017 -0.000000777 30 6 -0.000000120 -0.000000287 -0.000000936 31 6 0.000000034 -0.000000135 -0.000001103 32 1 0.000000038 -0.000000209 -0.000000314 33 1 0.000000298 -0.000000326 0.000000372 34 1 0.000000353 -0.000000460 0.000000403 35 1 -0.000000416 0.000000471 -0.000000571 36 1 -0.000000395 0.000000505 -0.000000465 37 1 -0.000000339 0.000000189 -0.000000923 38 1 -0.000000138 0.000000448 0.000000511 39 1 -0.000000400 0.000000908 0.000000467 40 1 0.000000064 0.000000136 0.000000628 41 1 -0.000000518 0.000001257 0.000000773 42 1 0.000000543 -0.000000372 0.000001150 43 1 0.000000441 -0.000001181 -0.000000826 44 1 0.000000148 0.000000525 0.000001717 45 1 0.000000299 -0.000000988 -0.000001120 46 1 -0.000000219 0.000000150 -0.000000488 47 1 0.000000206 -0.000000857 -0.000001250 48 1 -0.000000314 0.000000304 -0.000000652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001717 RMS 0.000000588 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 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 84 DE= 1.27D-11 DEPred=-2.16D-12 R=-5.90D+00 Trust test=-5.90D+00 RLast= 4.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00121 0.00327 0.00369 0.00480 0.00546 Eigenvalues --- 0.00836 0.01008 0.01337 0.01418 0.01523 Eigenvalues --- 0.01813 0.01865 0.01913 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02164 0.02172 Eigenvalues --- 0.02177 0.02196 0.02201 0.02214 0.02223 Eigenvalues --- 0.02242 0.02244 0.02255 0.02264 0.02442 Eigenvalues --- 0.02482 0.02506 0.02615 0.02815 0.04005 Eigenvalues --- 0.04782 0.04989 0.05085 0.05509 0.05649 Eigenvalues --- 0.05688 0.05701 0.05955 0.06601 0.06730 Eigenvalues --- 0.07462 0.08010 0.08342 0.09212 0.12503 Eigenvalues --- 0.14619 0.15202 0.15836 0.15940 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16005 0.16015 Eigenvalues --- 0.16020 0.16090 0.16219 0.16640 0.17070 Eigenvalues --- 0.17389 0.19561 0.20384 0.21844 0.22262 Eigenvalues --- 0.22691 0.22840 0.23396 0.23897 0.24093 Eigenvalues --- 0.24586 0.24728 0.24840 0.24997 0.25041 Eigenvalues --- 0.25192 0.25714 0.25870 0.26478 0.27394 Eigenvalues --- 0.28263 0.29085 0.29598 0.31724 0.31993 Eigenvalues --- 0.32873 0.33541 0.34237 0.34424 0.34454 Eigenvalues --- 0.34479 0.34645 0.34767 0.35080 0.35331 Eigenvalues --- 0.35352 0.35375 0.35444 0.35484 0.35545 Eigenvalues --- 0.35687 0.35902 0.35988 0.36095 0.36218 Eigenvalues --- 0.37227 0.41193 0.41913 0.42335 0.42805 Eigenvalues --- 0.42947 0.44763 0.45043 0.45386 0.46024 Eigenvalues --- 0.46498 0.46672 0.47046 0.47472 0.47771 Eigenvalues --- 0.48688 0.49150 0.49732 0.50256 0.52555 Eigenvalues --- 0.52848 0.54006 0.55235 0.56305 0.60676 Eigenvalues --- 0.64528 0.66172 1.26238 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-2.27032990D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.21198229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005944 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 -0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 -0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 -0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 -0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 -0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 -0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59495 0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77376 R34 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65149 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 -0.00000 0.00000 -0.00000 -0.00000 1.86151 A3 2.09060 0.00000 0.00000 0.00000 0.00000 2.09060 A4 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 -0.00000 0.00000 -0.00000 -0.00000 2.26832 A6 1.95702 -0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 -0.00000 0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 0.00000 0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 0.00000 0.00000 -0.00000 -0.00000 1.90030 A11 1.93689 -0.00000 0.00000 0.00000 0.00000 1.93689 A12 1.92264 -0.00000 0.00000 -0.00000 -0.00000 1.92264 A13 1.90726 0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.94453 -0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 -0.00000 0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 0.00000 0.00000 -0.00000 -0.00000 1.92505 A19 1.91038 -0.00000 0.00000 -0.00000 -0.00000 1.91038 A20 1.88471 0.00000 0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 -0.00000 0.00000 0.00000 0.00000 1.90273 A23 1.88349 -0.00000 0.00000 -0.00000 -0.00000 1.88349 A24 1.89623 -0.00000 0.00000 -0.00000 -0.00000 1.89623 A25 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90749 0.00000 0.00000 -0.00000 -0.00000 1.90749 A27 2.14424 -0.00000 0.00000 -0.00000 -0.00000 2.14424 A28 2.10457 -0.00000 0.00000 0.00000 0.00000 2.10457 A29 2.03435 0.00000 0.00000 0.00000 0.00000 2.03435 A30 1.91942 -0.00000 0.00000 0.00000 0.00000 1.91942 A31 1.92874 0.00000 0.00000 -0.00000 -0.00000 1.92874 A32 1.92369 -0.00000 0.00000 -0.00000 -0.00000 1.92369 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89706 A35 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12173 -0.00000 0.00000 0.00000 0.00000 2.12173 A38 2.17768 -0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04553 0.00000 0.00000 0.00000 0.00000 2.04553 A41 2.15577 -0.00000 0.00000 -0.00000 -0.00000 2.15577 A42 2.13192 0.00000 0.00000 0.00000 0.00000 2.13192 A43 2.05488 -0.00000 0.00000 0.00000 0.00000 2.05488 A44 2.09637 -0.00000 0.00000 -0.00000 -0.00000 2.09637 A45 2.00160 0.00000 0.00000 -0.00000 -0.00000 2.00160 A46 2.07282 0.00000 0.00000 -0.00000 -0.00000 2.07282 A47 2.20865 -0.00000 0.00000 0.00000 0.00000 2.20865 A48 2.04913 -0.00000 0.00000 0.00000 0.00000 2.04913 A49 2.11211 0.00000 0.00000 0.00000 0.00000 2.11211 A50 2.12194 -0.00000 0.00000 -0.00000 -0.00000 2.12193 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12322 0.00000 0.00000 -0.00000 -0.00000 2.12321 A53 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A54 1.92807 -0.00000 0.00000 -0.00000 -0.00000 1.92807 A55 2.14073 -0.00000 0.00000 -0.00000 -0.00000 2.14072 A56 2.21437 0.00000 0.00000 0.00000 0.00000 2.21437 A57 1.92199 -0.00000 0.00000 0.00000 0.00000 1.92199 A58 2.11025 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.08999 A78 2.09068 -0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10278 0.00000 0.00000 -0.00000 -0.00000 2.10278 A80 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A81 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A82 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A83 2.09586 0.00000 0.00000 0.00000 0.00000 2.09586 A84 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 A85 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D1 0.00526 0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12107 0.00000 0.00000 0.00000 0.00000 -3.12107 D3 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D4 3.12494 -0.00000 0.00000 0.00001 0.00001 3.12495 D5 -2.84355 0.00000 0.00000 -0.00001 -0.00001 -2.84356 D6 -0.75946 -0.00000 0.00000 -0.00001 -0.00001 -0.75947 D7 1.35325 -0.00000 0.00000 -0.00001 -0.00001 1.35324 D8 3.00371 -0.00000 0.00000 -0.00001 -0.00001 3.00371 D9 0.01494 -0.00000 0.00000 -0.00000 -0.00000 0.01494 D10 -1.01661 -0.00000 0.00000 0.00001 0.00001 -1.01660 D11 1.06003 0.00000 0.00000 0.00000 0.00000 1.06004 D12 3.12999 -0.00000 0.00000 0.00000 0.00000 3.12999 D13 1.93669 0.00000 0.00000 -0.00000 -0.00000 1.93669 D14 -2.26985 0.00000 0.00000 -0.00000 -0.00000 -2.26985 D15 -0.19990 0.00000 0.00000 -0.00000 -0.00000 -0.19990 D16 -0.02238 -0.00000 0.00000 -0.00000 -0.00000 -0.02239 D17 3.12538 0.00000 0.00000 0.00000 0.00000 3.12538 D18 -2.99073 -0.00000 0.00000 0.00001 0.00001 -2.99072 D19 0.15703 -0.00000 0.00000 0.00001 0.00001 0.15704 D20 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D21 3.12163 -0.00000 0.00000 -0.00000 -0.00000 3.12162 D22 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D23 -3.12623 0.00000 0.00000 -0.00001 -0.00001 -3.12624 D24 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D25 3.13091 -0.00000 0.00000 -0.00000 -0.00000 3.13091 D26 0.01887 0.00000 0.00000 0.00000 0.00000 0.01888 D27 -3.12921 -0.00000 0.00000 -0.00000 -0.00000 -3.12921 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13961 0.00000 0.00000 0.00000 0.00000 3.13961 D30 -0.91732 -0.00000 0.00000 -0.00000 -0.00000 -0.91732 D31 1.23694 0.00000 0.00000 -0.00000 -0.00000 1.23694 D32 -2.99583 -0.00000 0.00000 -0.00000 -0.00000 -2.99583 D33 -2.98712 -0.00000 0.00000 0.00000 0.00000 -2.98712 D34 -0.83285 0.00000 0.00000 0.00000 0.00000 -0.83285 D35 1.21756 -0.00000 0.00000 0.00000 0.00000 1.21756 D36 1.18781 -0.00000 0.00000 -0.00000 -0.00000 1.18781 D37 -2.94111 0.00000 0.00000 0.00000 0.00000 -2.94111 D38 -0.89070 -0.00000 0.00000 -0.00000 -0.00000 -0.89070 D39 1.24339 0.00000 0.00000 0.00001 0.00001 1.24339 D40 -0.83723 -0.00000 0.00000 0.00001 0.00001 -0.83723 D41 -2.94613 0.00000 0.00000 0.00001 0.00001 -2.94613 D42 -2.98317 0.00000 0.00000 0.00000 0.00000 -2.98317 D43 1.21939 -0.00000 0.00000 0.00000 0.00000 1.21940 D44 -0.88951 0.00000 0.00000 0.00001 0.00001 -0.88950 D45 -0.88112 0.00000 0.00000 0.00001 0.00001 -0.88111 D46 -2.96174 -0.00000 0.00000 0.00000 0.00000 -2.96173 D47 1.21255 0.00000 0.00000 0.00001 0.00001 1.21256 D48 -3.04563 -0.00000 0.00000 0.00000 0.00000 -3.04562 D49 0.08833 -0.00000 0.00000 0.00000 0.00000 0.08833 D50 1.16823 -0.00000 0.00000 0.00000 0.00000 1.16823 D51 -1.98101 -0.00000 0.00000 0.00000 0.00000 -1.98100 D52 -0.94312 0.00000 0.00000 0.00000 0.00000 -0.94311 D53 2.19084 0.00000 0.00000 0.00000 0.00000 2.19084 D54 1.11654 -0.00000 0.00000 0.00000 0.00000 1.11655 D55 -0.98093 -0.00000 0.00000 0.00000 0.00000 -0.98093 D56 -3.07539 -0.00000 0.00000 0.00000 0.00000 -3.07538 D57 -1.04883 0.00000 0.00000 0.00000 0.00000 -1.04882 D58 3.13688 0.00000 0.00000 0.00000 0.00000 3.13689 D59 1.04243 0.00000 0.00000 0.00000 0.00000 1.04243 D60 -3.12007 -0.00000 0.00000 0.00000 0.00000 -3.12007 D61 1.06564 -0.00000 0.00000 0.00000 0.00000 1.06564 D62 -1.02881 -0.00000 0.00000 0.00000 0.00000 -1.02881 D63 1.88620 -0.00000 0.00000 -0.00001 -0.00001 1.88619 D64 -1.23837 -0.00000 0.00000 -0.00001 -0.00001 -1.23837 D65 -2.23457 -0.00000 0.00000 -0.00001 -0.00001 -2.23458 D66 0.92404 -0.00000 0.00000 -0.00001 -0.00001 0.92403 D67 -0.14771 -0.00000 0.00000 -0.00001 -0.00001 -0.14772 D68 3.01090 -0.00000 0.00000 -0.00001 -0.00001 3.01090 D69 -0.00382 -0.00000 0.00000 0.00000 0.00000 -0.00382 D70 3.12942 -0.00000 0.00000 0.00000 0.00000 3.12942 D71 -3.13806 -0.00000 0.00000 -0.00000 -0.00000 -3.13806 D72 -0.00482 -0.00000 0.00000 -0.00000 -0.00000 -0.00482 D73 -3.13185 0.00000 0.00000 -0.00000 -0.00000 -3.13185 D74 0.01679 0.00000 0.00000 -0.00000 -0.00000 0.01679 D75 0.00257 0.00000 0.00000 0.00000 0.00000 0.00257 D76 -3.13198 -0.00000 0.00000 0.00000 0.00000 -3.13198 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D79 0.00318 -0.00000 0.00000 0.00000 0.00000 0.00318 D80 -3.13574 -0.00000 0.00000 0.00000 0.00000 -3.13574 D81 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D82 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D83 3.13550 0.00000 0.00000 -0.00000 -0.00000 3.13550 D84 -0.00688 0.00000 0.00000 -0.00000 -0.00000 -0.00688 D85 0.00364 0.00000 0.00000 -0.00000 -0.00000 0.00364 D86 -3.12485 -0.00000 0.00000 -0.00001 -0.00001 -3.12486 D87 3.12882 0.00000 0.00000 0.00001 0.00001 3.12882 D88 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D89 -2.95858 -0.00000 0.00000 -0.00009 -0.00009 -2.95868 D90 0.18582 -0.00000 0.00000 -0.00009 -0.00009 0.18573 D91 0.20002 -0.00000 0.00000 -0.00010 -0.00010 0.19992 D92 -2.93876 -0.00000 0.00000 -0.00010 -0.00010 -2.93886 D93 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D94 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D95 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D98 -0.00291 -0.00000 0.00000 -0.00000 -0.00000 -0.00291 D99 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D100 3.13945 0.00000 0.00000 -0.00000 -0.00000 3.13945 D101 -3.12983 0.00000 0.00000 -0.00001 -0.00001 -3.12983 D102 0.02596 -0.00000 0.00000 -0.00001 -0.00001 0.02595 D103 0.00896 0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11844 -0.00000 0.00000 -0.00001 -0.00001 -3.11845 D105 3.13140 0.00000 0.00000 0.00001 0.00001 3.13140 D106 -0.00692 -0.00000 0.00000 0.00001 0.00001 -0.00691 D107 -0.00746 0.00000 0.00000 0.00001 0.00001 -0.00746 D108 3.13740 -0.00000 0.00000 0.00000 0.00000 3.13741 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13922 -0.00000 0.00000 -0.00000 -0.00000 -3.13922 D111 3.12324 0.00000 0.00000 0.00001 0.00001 3.12324 D112 -0.01164 0.00000 0.00000 0.00001 0.00001 -0.01164 D113 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13818 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D116 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00007 D117 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D119 3.13304 0.00000 0.00000 0.00000 0.00000 3.13305 D120 -0.00560 0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000391 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-2.595525D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748932 -1.664395 2.622761 2 9 0 -3.555852 -0.969140 1.768330 3 9 0 -6.961809 -0.892977 -1.449295 4 8 0 -0.770953 0.251611 -1.224659 5 7 0 -2.109169 1.983781 0.749163 6 7 0 1.548946 -1.080071 0.259545 7 7 0 -1.832933 2.689723 -0.368471 8 7 0 -3.694831 3.487521 0.625684 9 7 0 8.590541 0.979966 -1.725815 10 6 0 -1.492860 -0.226077 -0.115077 11 6 0 -0.877927 -1.596623 0.293732 12 6 0 -1.355130 0.789129 1.047537 13 6 0 -2.971500 -0.419441 -0.464916 14 6 0 -0.803462 -2.546268 -0.903112 15 6 0 0.481908 -1.425983 0.908972 16 6 0 -3.932427 -0.776907 0.480839 17 6 0 -3.422345 -0.231612 -1.772450 18 6 0 2.645811 -0.977206 1.082633 19 6 0 -5.275401 -0.941796 0.182400 20 6 0 -4.759808 -0.387356 -2.124199 21 6 0 -3.227293 2.461596 1.316836 22 6 0 2.399118 -1.256208 2.404357 23 6 0 -5.667101 -0.739837 -1.134738 24 6 0 3.931037 -0.573824 0.499591 25 6 0 -2.812067 3.580252 -0.395583 26 6 0 5.129821 -0.655402 1.223780 27 6 0 3.964142 -0.089805 -0.816970 28 6 0 6.329461 -0.255610 0.656752 29 6 0 5.159006 0.311207 -1.394592 30 6 0 6.349589 0.232031 -0.658462 31 6 0 7.584890 0.644198 -1.247520 32 1 0 -1.542631 -2.019851 1.054470 33 1 0 -0.300453 1.052195 1.158497 34 1 0 -1.726032 0.385116 1.988286 35 1 0 -0.126055 -2.143079 -1.657149 36 1 0 -1.792340 -2.676686 -1.350673 37 1 0 -0.432889 -3.524744 -0.586534 38 1 0 -0.969635 1.204778 -1.298556 39 1 0 -2.689630 0.037813 -2.525142 40 1 0 -5.988798 -1.215304 0.951081 41 1 0 -5.101273 -0.239662 -3.142960 42 1 0 -3.649760 2.040184 2.217986 43 1 0 3.081130 -1.233121 3.242840 44 1 0 -2.880789 4.322624 -1.178442 45 1 0 5.131348 -1.046888 2.236327 46 1 0 3.035170 -0.032230 -1.374423 47 1 0 7.254487 -0.322755 1.220406 48 1 0 5.179409 0.687953 -2.412288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443489 0.000000 3 F 8.753984 4.686091 0.000000 4 O 4.558922 4.266600 6.299781 0.000000 5 N 4.998829 3.442576 6.054508 2.947407 0.000000 6 N 2.562469 5.324257 8.682632 3.059113 4.796741 7 N 5.879782 4.574018 6.348959 2.793788 1.350469 8 N 7.090668 4.602910 5.845293 4.737504 2.188791 9 N 9.348454 12.788391 15.667162 9.403150 11.028008 10 C 3.819705 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367643 2.394352 3.813484 12 C 3.595578 2.907616 6.363843 2.406878 1.443882 13 C 4.992521 2.372978 4.137125 2.422793 2.827204 14 C 3.952140 4.147239 6.399759 2.816482 4.995620 15 C 1.750775 4.153398 7.826522 2.989375 4.285523 16 C 5.224038 1.355136 3.593890 3.736507 3.319287 17 C 6.226580 3.619239 3.615195 2.750174 3.604294 18 C 2.538183 6.239461 9.936001 4.302077 5.611459 19 C 6.539885 2.339395 2.347080 4.867657 4.348016 20 C 7.383134 4.115794 2.357955 4.138649 4.572132 21 C 5.877040 3.475880 5.731601 4.168553 1.341924 22 C 1.713894 5.995716 10.129636 5.049023 5.793259 23 C 7.492602 3.596909 1.341143 4.996331 4.860665 24 C 3.977812 7.603913 11.070416 5.075736 6.564123 25 C 7.021213 5.092416 6.191966 3.991662 2.086440 26 C 4.708228 8.708380 12.385850 6.452647 7.719683 27 C 4.964742 8.000457 10.973664 4.764861 6.605878 28 C 6.082119 9.973171 13.472176 7.362938 8.731201 29 C 6.284177 9.359066 12.180608 5.932693 7.760126 30 C 6.762412 10.268880 13.382240 7.143044 8.752178 31 C 8.187735 11.653942 14.629083 8.365092 9.987793 32 H 2.799489 2.380473 6.075045 3.308996 4.055027 33 H 3.259622 3.880118 7.413362 2.557682 2.075297 34 H 3.275439 2.287057 6.392484 3.354552 2.058627 35 H 4.394584 4.987540 6.952229 2.517435 5.172432 36 H 4.823999 3.969115 5.469438 3.103874 5.121489 37 H 3.893222 4.672194 7.092062 3.844782 5.910825 38 H 5.153868 4.562919 6.350547 0.976454 2.469522 39 H 6.420446 4.494240 4.502813 2.327722 3.852896 40 H 6.956522 2.578317 2.610067 5.840513 5.032538 41 H 8.336564 5.200119 2.599407 4.761607 5.389343 42 H 5.765088 3.044181 5.746482 4.830976 2.129330 43 H 2.451458 6.803926 11.090196 6.082887 6.595914 44 H 7.966706 6.094418 6.628015 4.585487 3.127498 45 H 4.442547 8.700145 12.643257 6.964315 7.988848 46 H 4.885522 7.361812 10.034245 3.819629 5.919302 47 H 6.788877 10.843499 14.476033 8.409277 9.655062 48 H 7.107348 9.824883 12.281525 6.083393 8.049678 6 7 8 9 10 6 N 0.000000 7 N 5.103221 0.000000 8 N 6.963775 2.256432 0.000000 9 N 7.600623 10.649623 12.757262 0.000000 10 C 3.181546 2.946480 4.380434 10.282218 0.000000 11 C 2.481473 4.441093 5.821826 10.018446 1.556812 12 C 3.542386 2.417774 3.596315 10.326871 1.549607 13 C 4.625550 3.312482 4.120312 11.714478 1.531715 14 C 3.005883 5.362951 6.863223 10.067694 2.545497 15 C 1.296141 4.891767 6.455070 8.858929 2.527481 16 C 5.494209 4.140860 4.273497 12.836691 2.570995 17 C 5.437152 3.609928 4.433649 12.073920 2.543586 18 C 1.375197 5.967514 7.768290 6.859863 4.373478 19 C 6.826184 5.034081 4.723722 14.127944 3.861134 20 C 6.779563 4.595388 4.869364 13.426098 3.838689 21 C 6.039349 2.199214 1.322424 12.292850 3.504599 22 C 2.313879 6.416324 7.924826 7.771262 4.749339 23 C 7.357386 5.200951 4.985929 14.373151 4.327580 24 C 2.447093 6.680391 8.640849 5.392372 5.469681 25 C 6.416093 1.323813 1.353091 11.770747 4.038208 26 C 3.732661 7.887019 9.767088 4.832300 6.770285 27 C 2.823594 6.444610 8.575451 4.834665 5.503644 28 C 4.867322 8.737892 10.700393 3.509382 7.860363 29 C 4.207654 7.456372 9.620858 3.511749 6.795084 30 C 5.060683 8.548568 10.636616 2.592396 7.874588 31 C 6.455770 9.677412 11.782423 1.163117 9.189416 32 H 3.327603 4.928400 5.928488 10.927491 2.141949 33 H 2.962254 2.713232 4.211473 9.347419 2.162823 34 H 3.982563 3.298021 3.918899 10.980896 2.202740 35 H 2.758502 5.284893 7.046357 9.259437 2.814435 36 H 4.038090 5.455705 6.747067 11.014357 2.760774 37 H 3.258826 6.373953 7.828257 10.149516 3.496716 38 H 3.740517 1.953305 4.042314 9.572359 1.929180 39 H 5.193234 3.523888 4.778976 11.347636 2.703759 40 H 7.570608 5.853346 5.242588 14.984729 4.725327 41 H 7.517230 5.192411 5.483854 13.818884 4.710510 42 H 6.371659 3.226844 2.152265 12.903589 3.902735 43 H 3.357240 7.251089 8.663003 7.742021 5.762910 44 H 7.132985 2.102479 2.148239 11.960953 4.873168 45 H 4.091744 8.321565 10.052685 5.636730 7.076932 46 H 2.444726 5.667398 7.853788 5.657753 4.703891 47 H 5.835236 9.704678 11.608594 3.487455 8.849235 48 H 4.841990 7.573455 9.788717 3.491753 7.115603 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881081 3.850548 2.488144 0.000000 16 C 3.168109 3.068562 1.394853 3.851802 4.482293 17 C 3.550553 3.642474 1.395774 3.601656 4.884643 18 C 3.663710 4.373637 5.853221 4.278157 2.216762 19 C 4.447356 4.371851 2.449455 4.873490 5.823139 20 C 4.730510 4.799569 2.439733 4.669542 6.144466 21 C 4.799521 2.524809 3.397123 5.990144 5.388673 22 C 3.912754 4.485392 6.146255 4.781227 2.437354 23 C 5.070582 5.068842 2.795994 5.193441 6.515970 24 C 4.920836 5.486478 6.971307 5.317292 3.576347 25 C 5.569209 3.463471 4.003470 6.467327 6.133068 26 C 6.151741 6.646226 8.278814 6.580493 4.721863 27 C 5.191318 5.704696 6.952390 5.363924 4.109769 28 C 7.340063 7.765122 9.369784 7.652377 5.968857 29 C 6.552466 6.973261 8.216038 6.630063 5.495405 30 C 7.515825 7.910972 9.345832 7.677560 6.295676 31 C 8.889095 9.231048 10.638664 8.981211 7.706391 32 H 1.095297 2.815239 2.628976 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610693 34 H 2.741913 1.088946 2.866480 4.219518 3.052868 35 H 2.160986 4.174182 3.533964 1.090877 2.732915 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704276 4.012760 1.093144 2.734628 38 H 3.223607 2.413612 2.709337 3.775491 3.728413 39 H 3.728230 3.887081 2.129099 3.586932 4.898418 40 H 5.167061 5.049548 3.426738 5.665439 6.474272 41 H 5.611493 5.714216 3.426394 5.367357 6.999816 42 H 4.961067 2.863638 3.702399 6.235239 5.549641 43 H 4.950101 5.346892 7.144499 5.831237 3.498584 44 H 6.419987 4.446145 4.796304 7.181418 6.979363 45 H 6.339343 6.845332 8.564260 6.879404 4.850039 46 H 4.532371 5.080871 6.087464 4.612767 3.698052 47 H 8.283575 8.682838 10.364385 8.624610 6.868911 48 H 7.016634 7.394649 8.453159 6.966530 6.129112 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418188 4.103060 6.809813 4.130952 4.722908 22 C 6.634615 7.237745 1.373191 7.995886 8.515454 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866108 7.703993 1.467808 9.219247 9.080189 25 C 4.583466 4.098598 7.262505 5.181794 4.745916 26 C 9.093462 9.071744 2.508742 10.461125 10.444404 27 C 8.031949 7.449378 2.476685 9.332404 8.826363 28 C 10.276625 10.049842 3.777744 11.634804 11.433413 29 C 9.346410 8.606801 3.756701 10.627030 9.970115 30 C 10.394027 9.846148 4.267509 11.714320 11.222777 31 C 11.732662 11.054494 5.696759 13.036377 12.418706 32 H 2.754103 3.837004 4.316358 3.981995 4.808244 33 H 4.122629 4.470439 3.578365 5.447832 5.721386 34 H 2.913910 4.171447 4.667885 4.197611 5.168467 35 H 4.574482 3.812156 4.068035 5.598463 4.977185 36 H 3.397583 2.968704 5.339138 4.182328 3.826911 37 H 4.575659 4.603039 4.330643 5.541913 5.561461 38 H 3.983900 2.881593 4.847945 5.033948 4.193089 39 H 3.353243 1.084438 6.520218 3.869964 2.151084 40 H 2.154526 3.869360 8.638893 1.083796 3.413687 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321684 4.597430 7.073040 3.959612 5.097032 43 H 7.551606 8.273533 2.218442 8.904088 9.539431 44 H 5.464831 4.624629 7.983981 5.941394 5.158399 45 H 9.236159 9.481595 2.741124 10.608020 10.829781 46 H 7.248720 6.472842 2.661147 8.503916 7.839003 47 H 11.220528 11.088744 4.656950 12.588041 12.471321 48 H 9.671688 8.674397 4.626700 10.894565 10.001366 21 22 23 24 25 21 C 0.000000 22 C 6.830906 0.000000 23 C 4.712967 8.823590 0.000000 24 C 7.818142 2.537825 9.737703 0.000000 25 C 2.087147 7.641169 5.230749 7.970391 0.000000 26 C 8.919960 3.035040 11.051845 1.402921 9.145309 27 C 7.923352 3.766530 9.658383 1.403105 7.717765 28 C 9.957432 4.416210 12.139251 2.424540 9.969393 29 C 9.072267 4.950332 10.880111 2.424689 8.673102 30 C 10.029428 5.215547 12.065331 2.799978 9.757850 31 C 11.259758 6.621177 13.324547 4.229257 10.837109 32 H 4.794819 4.235886 4.841728 5.688578 5.922438 33 H 3.252365 3.764117 6.105016 4.580786 3.887730 34 H 2.648848 4.459140 5.152749 5.927749 4.131730 35 H 6.298039 4.864039 5.739791 4.855315 6.446916 36 H 5.964616 5.803993 4.337256 6.372013 6.411031 37 H 6.875157 4.702335 5.954260 5.378797 7.495193 38 H 3.676532 5.578218 5.086704 5.514829 3.138916 39 H 4.574342 7.202070 3.376877 7.304543 4.135080 40 H 4.612947 8.512980 2.163376 9.950802 5.907832 41 H 5.540612 9.384134 2.145529 9.744869 5.232618 42 H 1.080805 6.891289 4.799890 8.200878 3.147107 43 H 7.560200 1.081076 9.794798 2.946596 8.434243 44 H 3.132076 8.475685 5.778750 8.555230 1.081067 45 H 9.111630 2.745383 11.316575 2.163513 9.562177 46 H 7.258132 4.022669 8.734282 2.146586 6.942502 47 H 10.845719 5.084062 13.141085 3.409975 10.916978 48 H 9.366153 5.891507 11.014423 3.410214 8.734769 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812635 6.127961 8.077162 7.506242 8.384046 33 H 5.692804 4.836672 6.776271 6.072315 6.942410 34 H 6.976380 6.361847 8.189901 7.671576 8.499669 35 H 6.175530 4.653122 7.112690 5.833037 6.969396 36 H 7.657004 6.333551 8.709478 7.566416 8.673568 37 H 6.515682 5.584424 7.613303 6.829112 7.753744 38 H 6.857536 5.123477 7.696282 6.194185 7.411275 39 H 8.699355 6.870722 9.568414 7.934355 9.231993 40 H 11.136047 10.171222 12.359091 11.493735 12.526819 41 H 11.131781 9.360258 12.045736 10.422743 11.726784 42 H 9.237731 8.468726 10.358232 9.676489 10.560793 43 H 2.933854 4.309169 4.265563 5.311147 5.296191 44 H 9.732485 8.151887 10.447816 8.987574 10.109560 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395079 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783044 0.000000 33 H 8.254333 3.315312 0.000000 34 H 9.860570 2.586410 1.779276 0.000000 35 H 8.209469 3.061822 4.262400 4.716026 0.000000 36 H 9.948435 2.505694 4.735632 4.530748 1.776280 37 H 9.061003 2.487795 4.900107 4.856844 1.774644 38 H 8.573025 4.032777 2.551116 3.470924 3.471075 39 H 10.371393 4.285232 4.506255 4.628194 3.475863 40 H 13.875756 4.519556 6.127140 4.669937 6.483470 41 H 12.857396 5.783721 6.574139 6.173515 5.530228 42 H 11.839590 4.719921 3.649178 2.548086 6.703198 43 H 6.631102 5.175623 4.582822 5.225075 5.926546 44 H 11.093513 6.855913 4.776518 5.183203 7.044362 45 H 4.584412 6.847294 5.922189 7.009695 6.633331 46 H 4.601480 5.550353 4.326435 5.843889 3.811687 47 H 2.671109 8.960857 7.679286 9.041043 8.128118 48 H 2.673002 8.033457 6.550730 8.194016 6.060770 36 37 38 39 40 36 H 0.000000 37 H 1.775167 0.000000 38 H 3.968038 4.812843 0.000000 39 H 3.090795 4.641433 2.413443 0.000000 40 H 5.004395 6.210145 6.009132 4.953679 0.000000 41 H 4.483349 6.254669 4.749597 2.504937 4.301250 42 H 6.199533 7.012990 4.499672 5.237233 4.204088 43 H 6.850909 5.680139 6.555633 8.257516 9.355003 44 H 7.085529 8.241587 3.658948 4.495525 6.698002 45 H 7.966195 6.713349 7.401851 9.220405 11.195440 46 H 5.504413 4.984562 4.192184 5.839726 9.393595 47 H 9.695180 8.521357 8.735829 10.632244 13.276061 48 H 7.813649 7.251075 6.270427 7.896658 11.817931 41 42 43 44 45 41 H 0.000000 42 H 6.003694 0.000000 43 H 10.426751 7.554452 0.000000 44 H 5.440987 4.163721 9.271381 0.000000 45 H 11.588567 9.307965 2.291537 10.231649 0.000000 46 H 8.329013 7.866931 4.771097 7.348587 4.296628 47 H 13.103842 11.201842 4.726088 11.404290 2.462557 48 H 10.348274 10.060925 6.330385 8.927486 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864664 0.0631279 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3650105422 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3106666157 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= -0.000001 -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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2030. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3374 3160. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2030. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1332 231. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000333 -0.000000901 -0.000000383 2 9 0.000000185 -0.000000280 0.000000453 3 9 -0.000000387 0.000000894 0.000000815 4 8 -0.000000299 0.000000339 0.000000112 5 7 0.000000239 -0.000000226 0.000000917 6 7 -0.000000199 -0.000000371 -0.000000369 7 7 -0.000000248 0.000000095 0.000001281 8 7 0.000000261 0.000000143 0.000001316 9 7 -0.000000315 -0.000000176 -0.000001025 10 6 -0.000000097 0.000000374 0.000000269 11 6 0.000000232 -0.000000386 -0.000000266 12 6 0.000000313 -0.000000156 0.000000374 13 6 -0.000000070 0.000000239 0.000000534 14 6 -0.000000426 0.000000400 -0.000000441 15 6 0.000000093 -0.000000100 -0.000000859 16 6 0.000000190 0.000000182 0.000000306 17 6 -0.000000353 0.000000779 0.000000340 18 6 0.000000359 -0.000000506 -0.000000527 19 6 -0.000000359 0.000000314 0.000000324 20 6 -0.000000386 0.000000949 0.000000611 21 6 0.000000777 -0.000000267 0.000001313 22 6 0.000000201 -0.000000831 -0.000000863 23 6 0.000000031 0.000000690 0.000001064 24 6 -0.000000008 -0.000000431 -0.000000853 25 6 0.000000492 0.000000590 0.000001408 26 6 0.000000145 -0.000000735 -0.000001066 27 6 -0.000000089 -0.000000030 -0.000000532 28 6 0.000000041 -0.000000659 -0.000001189 29 6 -0.000000263 0.000000030 -0.000000718 30 6 -0.000000162 -0.000000340 -0.000000815 31 6 0.000000045 -0.000000092 -0.000001157 32 1 0.000000032 -0.000000220 -0.000000291 33 1 0.000000217 -0.000000260 0.000000389 34 1 0.000000338 -0.000000501 0.000000409 35 1 -0.000000377 0.000000498 -0.000000620 36 1 -0.000000404 0.000000488 -0.000000473 37 1 -0.000000311 0.000000177 -0.000000992 38 1 -0.000000009 0.000000440 0.000000588 39 1 -0.000000385 0.000000907 0.000000459 40 1 0.000000166 0.000000140 0.000000694 41 1 -0.000000500 0.000001257 0.000000779 42 1 0.000000425 -0.000000455 0.000001261 43 1 0.000000495 -0.000001111 -0.000000880 44 1 0.000000035 0.000000574 0.000001756 45 1 0.000000321 -0.000001106 -0.000001081 46 1 -0.000000188 0.000000205 -0.000000534 47 1 0.000000212 -0.000000918 -0.000001208 48 1 -0.000000340 0.000000352 -0.000000631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001756 RMS 0.000000602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000078 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 85 DE= -2.09D-11 DEPred=-2.60D-11 R= 8.06D-01 Trust test= 8.06D-01 RLast= 1.99D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00150 0.00304 0.00369 0.00460 0.00546 Eigenvalues --- 0.00838 0.01010 0.01310 0.01418 0.01523 Eigenvalues --- 0.01813 0.01866 0.01914 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02163 0.02173 Eigenvalues --- 0.02177 0.02196 0.02201 0.02214 0.02223 Eigenvalues --- 0.02241 0.02244 0.02255 0.02264 0.02441 Eigenvalues --- 0.02478 0.02507 0.02623 0.02817 0.04005 Eigenvalues --- 0.04775 0.04988 0.05076 0.05489 0.05647 Eigenvalues --- 0.05681 0.05701 0.05944 0.06588 0.06739 Eigenvalues --- 0.07453 0.08015 0.08332 0.09212 0.12496 Eigenvalues --- 0.14610 0.15185 0.15818 0.15938 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16015 Eigenvalues --- 0.16023 0.16088 0.16217 0.16641 0.17071 Eigenvalues --- 0.17382 0.19573 0.20391 0.21842 0.22260 Eigenvalues --- 0.22687 0.22827 0.23385 0.23896 0.24062 Eigenvalues --- 0.24579 0.24699 0.24839 0.24997 0.25036 Eigenvalues --- 0.25187 0.25716 0.25868 0.26473 0.27406 Eigenvalues --- 0.28270 0.29076 0.29602 0.31672 0.31977 Eigenvalues --- 0.32872 0.33519 0.34244 0.34422 0.34453 Eigenvalues --- 0.34480 0.34648 0.34757 0.35079 0.35327 Eigenvalues --- 0.35349 0.35375 0.35444 0.35483 0.35545 Eigenvalues --- 0.35694 0.35901 0.35983 0.36095 0.36210 Eigenvalues --- 0.37243 0.41196 0.41933 0.42331 0.42795 Eigenvalues --- 0.42940 0.44773 0.44990 0.45366 0.46035 Eigenvalues --- 0.46490 0.46669 0.47037 0.47472 0.47776 Eigenvalues --- 0.48676 0.49175 0.49727 0.50240 0.52567 Eigenvalues --- 0.52850 0.53981 0.55185 0.56313 0.60662 Eigenvalues --- 0.64540 0.66080 1.26221 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-9.76236398D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.35576 0.64424 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003796 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 -0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 0.00000 2.65942 R6 1.84523 -0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 -0.00000 -0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 -0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 -0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 -0.00000 0.00000 0.00000 2.59875 R12 2.50164 -0.00000 -0.00000 0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 -0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 -0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 -0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 -0.00000 -0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 -0.00000 -0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 -0.00000 0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 -0.00000 -0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 -0.00000 -0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 0.00000 -0.00000 -0.00000 -0.00000 2.04929 R32 2.59496 -0.00000 -0.00000 -0.00000 -0.00000 2.59496 R33 2.77376 -0.00000 -0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 -0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 -0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04954 -0.00000 -0.00000 -0.00000 -0.00000 2.04954 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 -0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 -0.00000 -0.00000 -0.00000 -0.00000 2.65114 R41 2.65149 -0.00000 -0.00000 0.00000 -0.00000 2.65148 R42 2.04292 0.00000 -0.00000 0.00000 0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 -0.00000 0.00000 -0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 -0.00000 0.00000 -0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 -0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 -0.00000 -0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 -0.00000 -0.00000 0.00000 -0.00000 2.09060 A4 1.91176 -0.00000 -0.00000 0.00000 -0.00000 1.91176 A5 2.26832 0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 0.00000 -0.00000 0.00000 -0.00000 1.95702 A7 1.78985 0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 -0.00000 -0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 -0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 0.00000 -0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 -0.00000 -0.00000 0.00000 0.00000 1.90726 A14 1.91757 -0.00000 -0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 -0.00000 -0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 -0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88470 -0.00000 0.00000 -0.00000 0.00000 1.88470 A21 1.91835 -0.00000 0.00000 0.00000 0.00000 1.91835 A22 1.90273 -0.00000 -0.00000 -0.00000 -0.00000 1.90272 A23 1.88349 0.00000 0.00000 -0.00000 0.00000 1.88349 A24 1.89623 0.00000 0.00000 0.00000 0.00000 1.89623 A25 1.95500 -0.00000 -0.00000 -0.00000 -0.00000 1.95500 A26 1.90749 -0.00000 0.00000 0.00000 0.00000 1.90749 A27 2.14424 0.00000 0.00000 0.00000 0.00000 2.14424 A28 2.10457 -0.00000 -0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 -0.00000 -0.00000 -0.00000 -0.00000 2.03435 A30 1.91942 -0.00000 -0.00000 -0.00000 -0.00000 1.91942 A31 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A32 1.92369 0.00000 0.00000 0.00000 0.00000 1.92369 A33 1.89949 -0.00000 -0.00000 -0.00000 -0.00000 1.89949 A34 1.89706 -0.00000 -0.00000 -0.00000 -0.00000 1.89705 A35 1.89485 -0.00000 -0.00000 -0.00000 -0.00000 1.89485 A36 1.98367 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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 0.000038 0.000004 NO Predicted change in Energy=-4.879659D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664392 2.622769 2 9 0 -3.555854 -0.969133 1.768336 3 9 0 -6.961811 -0.892986 -1.449288 4 8 0 -0.770954 0.251594 -1.224663 5 7 0 -2.109163 1.983783 0.749144 6 7 0 1.548944 -1.080075 0.259550 7 7 0 -1.832919 2.689718 -0.368493 8 7 0 -3.694812 3.487536 0.625653 9 7 0 8.590532 0.979994 -1.725807 10 6 0 -1.492861 -0.226083 -0.115077 11 6 0 -0.877928 -1.596628 0.293742 12 6 0 -1.355130 0.789131 1.047529 13 6 0 -2.971501 -0.419449 -0.464914 14 6 0 -0.803467 -2.546280 -0.903096 15 6 0 0.481907 -1.425984 0.908979 16 6 0 -3.932428 -0.776908 0.480844 17 6 0 -3.422347 -0.231626 -1.772449 18 6 0 2.645810 -0.977207 1.082636 19 6 0 -5.275403 -0.941797 0.182406 20 6 0 -4.759810 -0.387371 -2.124196 21 6 0 -3.227284 2.461611 1.316812 22 6 0 2.399120 -1.256205 2.404361 23 6 0 -5.667103 -0.739845 -1.134732 24 6 0 3.931034 -0.573823 0.499593 25 6 0 -2.812045 3.580256 -0.395612 26 6 0 5.129828 -0.655466 1.223756 27 6 0 3.964127 -0.089735 -0.816944 28 6 0 6.329467 -0.255668 0.656731 29 6 0 5.158990 0.311284 -1.394563 30 6 0 6.349582 0.232045 -0.658456 31 6 0 7.584883 0.644219 -1.247513 32 1 0 -1.542632 -2.019849 1.054484 33 1 0 -0.300452 1.052195 1.158490 34 1 0 -1.726037 0.385127 1.988280 35 1 0 -0.126063 -2.143096 -1.657137 36 1 0 -1.792346 -2.676704 -1.350652 37 1 0 -0.432891 -3.524755 -0.586513 38 1 0 -0.969628 1.204763 -1.298564 39 1 0 -2.689632 0.037793 -2.525142 40 1 0 -5.988799 -1.215300 0.951090 41 1 0 -5.101276 -0.239682 -3.142958 42 1 0 -3.649758 2.040207 2.217963 43 1 0 3.081134 -1.233109 3.242842 44 1 0 -2.880759 4.322624 -1.178474 45 1 0 5.131364 -1.047013 2.236281 46 1 0 3.035147 -0.032113 -1.374379 47 1 0 7.254502 -0.322864 1.220365 48 1 0 5.179383 0.688084 -2.412240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443493 0.000000 3 F 8.753987 4.686091 0.000000 4 O 4.558925 4.266601 6.299780 0.000000 5 N 4.998836 3.442583 6.054511 2.947405 0.000000 6 N 2.562469 5.324256 8.682631 3.059111 4.796736 7 N 5.879786 4.574028 6.348969 2.793786 1.350469 8 N 7.090678 4.602927 5.845309 4.737503 2.188791 9 N 9.348452 12.788386 15.667160 9.403145 11.027985 10 C 3.819708 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367645 2.394352 3.813486 12 C 3.595585 2.907618 6.363842 2.406878 1.443882 13 C 4.992524 2.372978 4.137125 2.422793 2.827205 14 C 3.952138 4.147237 6.399759 2.816481 4.995620 15 C 1.750776 4.153399 7.826522 2.989375 4.285523 16 C 5.224042 1.355136 3.593891 3.736507 3.319291 17 C 6.226583 3.619240 3.615195 2.750174 3.604292 18 C 2.538183 6.239462 9.936001 4.302077 5.611457 19 C 6.539888 2.339395 2.347080 4.867657 4.348020 20 C 7.383137 4.115795 2.357955 4.138648 4.572132 21 C 5.877051 3.475894 5.731607 4.168552 1.341924 22 C 1.713894 5.995719 10.129638 5.049024 5.793262 23 C 7.492605 3.596909 1.341143 4.996330 4.860667 24 C 3.977812 7.603912 11.070415 5.075733 6.564115 25 C 7.021219 5.092431 6.191985 3.991662 2.086440 26 C 4.708228 8.708388 12.385852 6.452655 7.719708 27 C 4.964739 8.000445 10.973659 4.764843 6.605828 28 C 6.082118 9.973177 13.472177 7.362944 8.731218 29 C 6.284174 9.359054 12.180602 5.932677 7.760076 30 C 6.762409 10.268876 13.382238 7.143040 8.752160 31 C 8.187733 11.653937 14.629081 8.365087 9.987772 32 H 2.799489 2.380473 6.075047 3.308996 4.055030 33 H 3.259626 3.880118 7.413362 2.557685 2.075297 34 H 3.275451 2.287056 6.392478 3.354552 2.058627 35 H 4.394585 4.987537 6.952225 2.517431 5.172428 36 H 4.823997 3.969112 5.469438 3.103875 5.121490 37 H 3.893219 4.672196 7.092065 3.844780 5.910826 38 H 5.153868 4.562923 6.350553 0.976455 2.469518 39 H 6.420449 4.494241 4.502813 2.327721 3.852892 40 H 6.956524 2.578315 2.610068 5.840512 5.032543 41 H 8.336567 5.200119 2.599406 4.761606 5.389341 42 H 5.765102 3.044193 5.746481 4.830975 2.129330 43 H 2.451460 6.803929 11.090199 6.082888 6.595916 44 H 7.966710 6.094435 6.628040 4.585487 3.127499 45 H 4.442547 8.700160 12.643260 6.964329 7.988900 46 H 4.885519 7.361790 10.034236 3.819596 5.919216 47 H 6.788877 10.843511 14.476037 8.409287 9.655097 48 H 7.107345 9.824864 12.281517 6.083369 8.049602 6 7 8 9 10 6 N 0.000000 7 N 5.103212 0.000000 8 N 6.963769 2.256432 0.000000 9 N 7.600624 10.649591 12.757226 0.000000 10 C 3.181544 2.946482 4.380438 10.282212 0.000000 11 C 2.481472 4.441094 5.821831 10.018448 1.556813 12 C 3.542384 2.417774 3.596316 10.326859 1.549607 13 C 4.625548 3.312489 4.120321 11.714474 1.531716 14 C 3.005884 5.362951 6.863228 10.067705 2.545497 15 C 1.296140 4.891764 6.455071 8.858929 2.527481 16 C 5.494208 4.140870 4.273513 12.836687 2.570995 17 C 5.437152 3.609934 4.433655 12.073917 2.543586 18 C 1.375197 5.967506 7.768286 6.859862 4.373477 19 C 6.826183 5.034091 4.723740 14.127940 3.861135 20 C 6.779562 4.595395 4.869373 13.426096 3.838689 21 C 6.039346 2.199213 1.322424 12.292823 3.504601 22 C 2.313879 6.416322 7.924828 7.771258 4.749340 23 C 7.357385 5.200960 4.985944 14.373148 4.327580 24 C 2.447093 6.680377 8.640837 5.392371 5.469679 25 C 6.416085 1.323813 1.353091 11.770707 4.038213 26 C 3.732656 7.887038 9.767112 4.832300 6.770292 27 C 2.823600 6.444549 8.575389 4.834664 5.503628 28 C 4.867319 8.737902 10.700407 3.509382 7.860368 29 C 4.207659 7.456310 9.620793 3.511749 6.795069 30 C 5.060684 8.548542 10.636589 2.592397 7.874583 31 C 6.455771 9.677382 11.782390 1.163117 9.189411 32 H 3.327603 4.928403 5.928497 10.927492 2.141949 33 H 2.962252 2.713230 4.211470 9.347405 2.162824 34 H 3.982565 3.298021 3.918900 10.980888 2.202739 35 H 2.758505 5.284889 7.046355 9.259451 2.814432 36 H 4.038092 5.455709 6.747074 11.014369 2.760775 37 H 3.258827 6.373953 7.828263 10.149528 3.496716 38 H 3.740509 1.953303 4.042312 9.572341 1.929180 39 H 5.193233 3.523889 4.778977 11.347634 2.703758 40 H 7.570606 5.853358 5.242609 14.984725 4.725327 41 H 7.517230 5.192417 5.483860 13.818883 4.710510 42 H 6.371659 3.226844 2.152265 12.903568 3.902736 43 H 3.357239 7.251085 8.663003 7.742013 5.762911 44 H 7.132975 2.102480 2.148238 11.960906 4.873173 45 H 4.091734 8.321613 10.052743 5.636731 7.076946 46 H 2.444738 5.667296 7.853688 5.657753 4.703863 47 H 5.835231 9.704707 11.608631 3.487455 8.849245 48 H 4.841997 7.573363 9.788619 3.491753 7.115582 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482293 17 C 3.550555 3.642472 1.395775 3.601657 4.884644 18 C 3.663710 4.373637 5.853221 4.278158 2.216762 19 C 4.447356 4.371851 2.449456 4.873489 5.823140 20 C 4.730511 4.799567 2.439733 4.669543 6.144467 21 C 4.799526 2.524810 3.397128 5.990147 5.388676 22 C 3.912754 4.485397 6.146256 4.781226 2.437355 23 C 5.070583 5.068841 2.795994 5.193441 6.515971 24 C 4.920836 5.486475 6.971305 5.317295 3.576347 25 C 5.569213 3.463472 4.003482 6.467331 6.133067 26 C 6.151736 6.646247 8.278819 6.580476 4.721859 27 C 5.191324 5.704660 6.952378 5.363952 4.109772 28 C 7.340060 7.765137 9.369788 7.652366 5.968855 29 C 6.552471 6.973228 8.216027 6.630090 5.495408 30 C 7.515826 7.910962 9.345828 7.677568 6.295675 31 C 8.889096 9.231037 10.638660 8.981220 7.706391 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741915 1.088946 2.866476 4.219519 3.052873 35 H 2.160986 4.174180 3.533960 1.090877 2.732916 36 H 2.169506 4.237268 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709342 3.775491 3.728409 39 H 3.728232 3.887079 2.129099 3.586934 4.898418 40 H 5.167060 5.049548 3.426738 5.665438 6.474272 41 H 5.611495 5.714214 3.426394 5.367359 6.999817 42 H 4.961072 2.863639 3.702400 6.235242 5.549647 43 H 4.950102 5.346895 7.144500 5.831238 3.498585 44 H 6.419992 4.446146 4.796317 7.181422 6.979361 45 H 6.339331 6.845374 8.564269 6.879368 4.850031 46 H 4.532383 5.080808 6.087444 4.612819 3.698058 47 H 8.283570 8.682866 10.364392 8.624588 6.868906 48 H 7.016643 7.394598 8.453143 6.966572 6.129116 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418198 4.103061 6.809813 4.130962 4.722909 22 C 6.634617 7.237747 1.373191 7.995888 8.515456 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866106 7.703992 1.467808 9.219246 9.080188 25 C 4.583482 4.098608 7.262498 5.181813 4.745930 26 C 9.093468 9.071747 2.508740 10.461129 10.444406 27 C 8.031938 7.449370 2.476685 9.332396 8.826357 28 C 10.276629 10.049844 3.777743 11.634808 11.433415 29 C 9.346399 8.606793 3.756700 10.627021 9.970109 30 C 10.394023 9.846145 4.267508 11.714317 11.222775 31 C 11.732658 11.054491 5.696758 13.036374 12.418704 32 H 2.754104 3.837007 4.316358 3.981996 4.808246 33 H 4.122629 4.470439 3.578364 5.447832 5.721386 34 H 2.913906 4.171443 4.667890 4.197607 5.168462 35 H 4.574478 3.812152 4.068038 5.598459 4.977181 36 H 3.397580 2.968707 5.339139 4.182327 3.826913 37 H 4.575661 4.603041 4.330642 5.541915 5.561463 38 H 3.983904 2.881599 4.847938 5.033953 4.193095 39 H 3.353242 1.084438 6.520218 3.869964 2.151084 40 H 2.154526 3.869361 8.638893 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321689 4.597426 7.073043 3.959616 5.097028 43 H 7.551609 8.273534 2.218441 8.904091 9.539433 44 H 5.464849 4.624643 7.983972 5.941417 5.158418 45 H 9.236170 9.481600 2.741121 10.608028 10.829784 46 H 7.248701 6.472828 2.661148 8.503902 7.838992 47 H 11.220536 11.088749 4.656949 12.588048 12.471325 48 H 9.671672 8.674386 4.626699 10.894551 10.001357 21 22 23 24 25 21 C 0.000000 22 C 6.830911 0.000000 23 C 4.712972 8.823591 0.000000 24 C 7.818135 2.537824 9.737702 0.000000 25 C 2.087147 7.641168 5.230767 7.970375 0.000000 26 C 8.919986 3.035043 11.051847 1.402920 9.145329 27 C 7.923299 3.766524 9.658376 1.403105 7.717698 28 C 9.957450 4.416210 12.139253 2.424540 9.969402 29 C 9.072213 4.950326 10.880105 2.424689 8.673032 30 C 10.029408 5.215544 12.065328 2.799978 9.757819 31 C 11.259735 6.621173 13.324545 4.229257 10.837073 32 H 4.794826 4.235886 4.841729 5.688578 5.922446 33 H 3.252363 3.764119 6.105016 4.580781 3.887727 34 H 2.648849 4.459149 5.152744 5.927751 4.131731 35 H 6.298037 4.864041 5.739787 4.855321 6.446914 36 H 5.964620 5.803992 4.337256 6.372016 6.411039 37 H 6.875162 4.702333 5.954263 5.378798 7.495198 38 H 3.676529 5.578215 5.086710 5.514819 3.138915 39 H 4.574339 7.202072 3.376877 7.304541 4.135084 40 H 4.612959 8.512981 2.163377 9.950801 5.907853 41 H 5.540612 9.384136 2.145529 9.744868 5.232630 42 H 1.080805 6.891299 4.799889 8.200876 3.147107 43 H 7.560204 1.081076 9.794800 2.946592 8.434239 44 H 3.132076 8.475681 5.778774 8.555211 1.081067 45 H 9.111688 2.745391 11.316580 2.163512 9.562229 46 H 7.258045 4.022662 8.734270 2.146586 6.942395 47 H 10.845757 5.084064 13.141090 3.409975 10.917009 48 H 9.366071 5.891500 11.014413 3.410213 8.734665 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812630 6.127966 8.077158 7.506247 8.384047 33 H 5.692830 4.836629 6.776289 6.072276 6.942399 34 H 6.976404 6.361818 8.189920 7.671549 8.499663 35 H 6.175515 4.653156 7.112681 5.833069 6.969407 36 H 7.656989 6.333579 8.709468 7.566443 8.673577 37 H 6.515654 5.584463 7.613283 6.829148 7.753752 38 H 6.857545 5.123438 7.696286 6.194148 7.411259 39 H 8.699357 6.870714 9.568416 7.934348 9.231991 40 H 11.136051 10.171212 12.359094 11.493726 12.526815 41 H 11.131782 9.360253 12.045737 10.422739 11.726783 42 H 9.237761 8.468680 10.358254 9.676443 10.560779 43 H 2.933859 4.309158 4.265563 5.311135 5.296183 44 H 9.732502 8.151814 10.447823 8.987497 10.109523 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254320 3.315311 0.000000 34 H 9.860563 2.586411 1.779276 0.000000 35 H 8.209482 3.061822 4.262400 4.716026 0.000000 36 H 9.948446 2.505693 4.735634 4.530747 1.776280 37 H 9.061013 2.487798 4.900107 4.856847 1.774644 38 H 8.573008 4.032778 2.551115 3.470922 3.471072 39 H 10.371391 4.285234 4.506256 4.628190 3.475860 40 H 13.875752 4.519556 6.127139 4.669932 6.483466 41 H 12.857395 5.783724 6.574140 6.173510 5.530225 42 H 11.839571 4.719928 3.649178 2.548087 6.703197 43 H 6.631093 5.175623 4.582822 5.225084 5.926549 44 H 11.093470 6.855922 4.776515 5.183204 7.044360 45 H 4.584413 6.847282 5.922240 7.009741 6.633298 46 H 4.601479 5.550363 4.326358 5.843838 3.811751 47 H 2.671109 8.960850 7.679319 9.041074 8.128099 48 H 2.673002 8.033466 6.550671 8.193973 6.060818 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812842 0.000000 39 H 3.090800 4.641435 2.413447 0.000000 40 H 5.004392 6.210146 6.009137 4.953679 0.000000 41 H 4.483353 6.254672 4.749603 2.504938 4.301250 42 H 6.199535 7.012996 4.499669 5.237227 4.204094 43 H 6.850909 5.680138 6.555628 8.257516 9.355005 44 H 7.085540 8.241592 3.658948 4.495533 6.698027 45 H 7.966162 6.713293 7.401873 9.220409 11.195448 46 H 5.504462 4.984633 4.192116 5.839713 9.393580 47 H 9.695161 8.521322 8.735843 10.632248 13.276067 48 H 7.813691 7.251132 6.270373 7.896647 11.817917 41 42 43 44 45 41 H 0.000000 42 H 6.003688 0.000000 43 H 10.426752 7.554461 0.000000 44 H 5.441005 4.163721 9.271374 0.000000 45 H 11.588568 9.308027 2.291558 10.231699 0.000000 46 H 8.329006 7.866854 4.771083 7.348473 4.296628 47 H 13.103845 11.201883 4.726093 11.404319 2.462558 48 H 10.348268 10.060852 6.330370 8.927371 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3648118022 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3104679052 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1350 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 809 242. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000323 -0.000000835 -0.000000566 2 9 0.000000222 -0.000000268 0.000000317 3 9 -0.000000321 0.000000896 0.000000878 4 8 -0.000000177 0.000000381 0.000000225 5 7 0.000000130 -0.000000036 0.000001055 6 7 -0.000000116 -0.000000227 -0.000000559 7 7 0.000000223 0.000000248 0.000001005 8 7 0.000000354 -0.000000058 0.000001775 9 7 -0.000000240 -0.000000148 -0.000001074 10 6 -0.000000066 0.000000112 0.000000173 11 6 -0.000000058 -0.000000053 -0.000000317 12 6 0.000000250 -0.000000271 0.000000453 13 6 -0.000000117 0.000000344 0.000000333 14 6 -0.000000314 0.000000321 -0.000000599 15 6 0.000000152 -0.000000271 -0.000000518 16 6 0.000000091 0.000000144 0.000000407 17 6 -0.000000273 0.000000737 0.000000546 18 6 0.000000057 -0.000000528 -0.000000747 19 6 -0.000000037 0.000000300 0.000000631 20 6 -0.000000313 0.000000951 0.000000665 21 6 0.000000372 -0.000000132 0.000001223 22 6 0.000000296 -0.000000885 -0.000000633 23 6 -0.000000217 0.000000720 0.000000703 24 6 0.000000146 -0.000000426 -0.000000743 25 6 0.000000238 0.000000313 0.000001428 26 6 0.000000178 -0.000000725 -0.000000982 27 6 -0.000000160 -0.000000064 -0.000000685 28 6 0.000000067 -0.000000645 -0.000001068 29 6 -0.000000139 0.000000019 -0.000000751 30 6 -0.000000074 -0.000000271 -0.000000953 31 6 -0.000000119 -0.000000178 -0.000001039 32 1 0.000000039 -0.000000210 -0.000000311 33 1 0.000000290 -0.000000312 0.000000368 34 1 0.000000363 -0.000000460 0.000000406 35 1 -0.000000420 0.000000465 -0.000000568 36 1 -0.000000385 0.000000507 -0.000000455 37 1 -0.000000335 0.000000194 -0.000000931 38 1 -0.000000106 0.000000439 0.000000523 39 1 -0.000000411 0.000000901 0.000000474 40 1 0.000000073 0.000000135 0.000000643 41 1 -0.000000523 0.000001256 0.000000771 42 1 0.000000551 -0.000000361 0.000001128 43 1 0.000000455 -0.000001159 -0.000000840 44 1 0.000000123 0.000000555 0.000001708 45 1 0.000000295 -0.000001011 -0.000001133 46 1 -0.000000227 0.000000159 -0.000000493 47 1 0.000000192 -0.000000872 -0.000001246 48 1 -0.000000334 0.000000306 -0.000000629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001775 RMS 0.000000589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000025 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 86 DE= 3.14D-11 DEPred=-4.88D-11 R=-6.43D-01 Trust test=-6.43D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00119 0.00324 0.00370 0.00480 0.00546 Eigenvalues --- 0.00836 0.01009 0.01338 0.01419 0.01523 Eigenvalues --- 0.01813 0.01865 0.01914 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02158 0.02164 0.02172 Eigenvalues --- 0.02177 0.02196 0.02201 0.02214 0.02223 Eigenvalues --- 0.02242 0.02244 0.02255 0.02264 0.02442 Eigenvalues --- 0.02482 0.02506 0.02629 0.02815 0.04005 Eigenvalues --- 0.04783 0.04990 0.05083 0.05511 0.05650 Eigenvalues --- 0.05690 0.05701 0.05955 0.06597 0.06719 Eigenvalues --- 0.07456 0.08014 0.08343 0.09213 0.12512 Eigenvalues --- 0.14618 0.15174 0.15857 0.15946 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16015 Eigenvalues --- 0.16024 0.16089 0.16232 0.16637 0.17068 Eigenvalues --- 0.17407 0.19566 0.20398 0.21838 0.22263 Eigenvalues --- 0.22667 0.22842 0.23402 0.23897 0.24091 Eigenvalues --- 0.24592 0.24725 0.24841 0.24998 0.25049 Eigenvalues --- 0.25193 0.25720 0.25870 0.26477 0.27414 Eigenvalues --- 0.28270 0.29094 0.29599 0.31722 0.32005 Eigenvalues --- 0.32868 0.33572 0.34236 0.34423 0.34453 Eigenvalues --- 0.34479 0.34646 0.34764 0.35082 0.35329 Eigenvalues --- 0.35351 0.35377 0.35445 0.35485 0.35545 Eigenvalues --- 0.35692 0.35901 0.35989 0.36087 0.36222 Eigenvalues --- 0.37229 0.41216 0.41930 0.42342 0.42790 Eigenvalues --- 0.42946 0.44754 0.45067 0.45376 0.46038 Eigenvalues --- 0.46496 0.46692 0.47024 0.47475 0.47767 Eigenvalues --- 0.48694 0.49133 0.49729 0.50261 0.52581 Eigenvalues --- 0.52848 0.53996 0.55256 0.56321 0.60730 Eigenvalues --- 0.64533 0.66281 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-8.27251999D-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: 0.80336 0.19664 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000879 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 -0.00000 0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 -0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 0.00000 -0.00000 0.00000 -0.00000 2.56084 R4 2.53439 0.00000 -0.00000 0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 -0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 0.00000 -0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 -0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 -0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.115834D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664389 2.622768 2 9 0 -3.555854 -0.969135 1.768334 3 9 0 -6.961810 -0.892985 -1.449292 4 8 0 -0.770954 0.251599 -1.224661 5 7 0 -2.109166 1.983783 0.749149 6 7 0 1.548945 -1.080074 0.259549 7 7 0 -1.832924 2.689719 -0.368487 8 7 0 -3.694818 3.487533 0.625661 9 7 0 8.590535 0.979983 -1.725810 10 6 0 -1.492861 -0.226081 -0.115076 11 6 0 -0.877928 -1.596626 0.293741 12 6 0 -1.355131 0.789130 1.047532 13 6 0 -2.971501 -0.419448 -0.464914 14 6 0 -0.803465 -2.546277 -0.903099 15 6 0 0.481908 -1.425983 0.908978 16 6 0 -3.932428 -0.776909 0.480842 17 6 0 -3.422346 -0.231623 -1.772449 18 6 0 2.645811 -0.977206 1.082635 19 6 0 -5.275402 -0.941798 0.182403 20 6 0 -4.759809 -0.387368 -2.124198 21 6 0 -3.227288 2.461608 1.316818 22 6 0 2.399120 -1.256203 2.404361 23 6 0 -5.667103 -0.739844 -1.134735 24 6 0 3.931036 -0.573823 0.499592 25 6 0 -2.812051 3.580256 -0.395603 26 6 0 5.129827 -0.655452 1.223761 27 6 0 3.964130 -0.089751 -0.816950 28 6 0 6.329466 -0.255657 0.656735 29 6 0 5.158994 0.311265 -1.394570 30 6 0 6.349585 0.232040 -0.658459 31 6 0 7.584885 0.644212 -1.247516 32 1 0 -1.542631 -2.019849 1.054482 33 1 0 -0.300454 1.052196 1.158494 34 1 0 -1.726038 0.385124 1.988282 35 1 0 -0.126061 -2.143091 -1.657140 36 1 0 -1.792344 -2.676700 -1.350656 37 1 0 -0.432889 -3.524751 -0.586518 38 1 0 -0.969629 1.204768 -1.298560 39 1 0 -2.689631 0.037799 -2.525142 40 1 0 -5.988799 -1.215303 0.951086 41 1 0 -5.101274 -0.239678 -3.142959 42 1 0 -3.649761 2.040201 2.217968 43 1 0 3.081133 -1.233107 3.242842 44 1 0 -2.880766 4.322626 -1.178465 45 1 0 5.131361 -1.046986 2.236291 46 1 0 3.035153 -0.032139 -1.374389 47 1 0 7.254499 -0.322842 1.220373 48 1 0 5.179390 0.688054 -2.412252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443493 0.000000 3 F 8.753987 4.686091 0.000000 4 O 4.558923 4.266601 6.299780 0.000000 5 N 4.998833 3.442582 6.054510 2.947406 0.000000 6 N 2.562469 5.324258 8.682631 3.059111 4.796739 7 N 5.879783 4.574026 6.348968 2.793787 1.350469 8 N 7.090674 4.602924 5.845307 4.737504 2.188791 9 N 9.348453 12.788389 15.667161 9.403147 11.027994 10 C 3.819707 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367645 2.394352 3.813486 12 C 3.595582 2.907617 6.363842 2.406878 1.443882 13 C 4.992523 2.372978 4.137125 2.422793 2.827205 14 C 3.952139 4.147237 6.399758 2.816482 4.995620 15 C 1.750776 4.153399 7.826523 2.989374 4.285523 16 C 5.224041 1.355136 3.593891 3.736507 3.319290 17 C 6.226582 3.619240 3.615195 2.750174 3.604292 18 C 2.538183 6.239463 9.936002 4.302076 5.611459 19 C 6.539888 2.339395 2.347080 4.867657 4.348019 20 C 7.383137 4.115795 2.357955 4.138648 4.572132 21 C 5.877047 3.475891 5.731607 4.168553 1.341924 22 C 1.713894 5.995720 10.129638 5.049023 5.793261 23 C 7.492605 3.596909 1.341143 4.996330 4.860666 24 C 3.977812 7.603913 11.070415 5.075734 6.564119 25 C 7.021216 5.092429 6.191982 3.991662 2.086440 26 C 4.708228 8.708388 12.385852 6.452653 7.719705 27 C 4.964740 8.000449 10.973660 4.764848 6.605842 28 C 6.082118 9.973178 13.472177 7.362943 8.731217 29 C 6.284175 9.359059 12.180604 5.932682 7.760090 30 C 6.762410 10.268879 13.382239 7.143041 8.752167 31 C 8.187733 11.653940 14.629082 8.365089 9.987781 32 H 2.799489 2.380473 6.075048 3.308996 4.055029 33 H 3.259623 3.880118 7.413362 2.557685 2.075297 34 H 3.275447 2.287056 6.392479 3.354552 2.058627 35 H 4.394586 4.987537 6.952224 2.517432 5.172429 36 H 4.823998 3.969111 5.469437 3.103876 5.121489 37 H 3.893221 4.672196 7.092064 3.844781 5.910826 38 H 5.153866 4.562922 6.350553 0.976455 2.469519 39 H 6.420447 4.494241 4.502813 2.327721 3.852892 40 H 6.956524 2.578316 2.610068 5.840512 5.032542 41 H 8.336566 5.200119 2.599406 4.761606 5.389341 42 H 5.765098 3.044190 5.746482 4.830975 2.129329 43 H 2.451459 6.803930 11.090199 6.082887 6.595915 44 H 7.966708 6.094432 6.628036 4.585488 3.127499 45 H 4.442547 8.700158 12.643260 6.964326 7.988891 46 H 4.885520 7.361797 10.034238 3.819604 5.919238 47 H 6.788877 10.843510 14.476036 8.409285 9.655092 48 H 7.107345 9.824870 12.281519 6.083376 8.049623 6 7 8 9 10 6 N 0.000000 7 N 5.103215 0.000000 8 N 6.963772 2.256432 0.000000 9 N 7.600624 10.649602 12.757238 0.000000 10 C 3.181546 2.946482 4.380438 10.282215 0.000000 11 C 2.481472 4.441094 5.821831 10.018448 1.556813 12 C 3.542386 2.417774 3.596316 10.326865 1.549607 13 C 4.625549 3.312488 4.120320 11.714476 1.531716 14 C 3.005883 5.362952 6.863227 10.067701 2.545497 15 C 1.296140 4.891765 6.455071 8.858929 2.527481 16 C 5.494209 4.140868 4.273511 12.836689 2.570995 17 C 5.437152 3.609933 4.433655 12.073918 2.543586 18 C 1.375198 5.967509 7.768287 6.859862 4.373478 19 C 6.826184 5.034090 4.723738 14.127942 3.861135 20 C 6.779562 4.595394 4.869372 13.426096 3.838689 21 C 6.039348 2.199213 1.322424 12.292833 3.504601 22 C 2.313879 6.416321 7.924827 7.771259 4.749340 23 C 7.357386 5.200959 4.985942 14.373149 4.327580 24 C 2.447093 6.680381 8.640842 5.392371 5.469680 25 C 6.416088 1.323813 1.353091 11.770720 4.038212 26 C 3.732657 7.887035 9.767109 4.832300 6.770292 27 C 2.823599 6.444564 8.575405 4.834664 5.503633 28 C 4.867320 8.737902 10.700407 3.509382 7.860367 29 C 4.207658 7.456326 9.620810 3.511749 6.795074 30 C 5.060684 8.548551 10.636598 2.592396 7.874586 31 C 6.455771 9.677392 11.782401 1.163117 9.189413 32 H 3.327603 4.928402 5.928495 10.927492 2.141949 33 H 2.962255 2.713230 4.211471 9.347412 2.162824 34 H 3.982567 3.298021 3.918900 10.980893 2.202739 35 H 2.758504 5.284890 7.046356 9.259447 2.814432 36 H 4.038092 5.455709 6.747073 11.014366 2.760775 37 H 3.258826 6.373953 7.828262 10.149523 3.496716 38 H 3.740511 1.953304 4.042313 9.572347 1.929180 39 H 5.193233 3.523889 4.778978 11.347634 2.703758 40 H 7.570607 5.853356 5.242606 14.984727 4.725327 41 H 7.517229 5.192416 5.483860 13.818883 4.710510 42 H 6.371661 3.226844 2.152265 12.903577 3.902736 43 H 3.357239 7.251084 8.663001 7.742014 5.762910 44 H 7.132979 2.102480 2.148238 11.960920 4.873173 45 H 4.091736 8.321604 10.052732 5.636731 7.076943 46 H 2.444736 5.667320 7.853712 5.657753 4.703870 47 H 5.835232 9.704703 11.608625 3.487455 8.849243 48 H 4.841996 7.573387 9.788644 3.491753 7.115588 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529643 3.903106 3.068515 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482294 17 C 3.550555 3.642473 1.395775 3.601656 4.884644 18 C 3.663710 4.373638 5.853221 4.278157 2.216762 19 C 4.447357 4.371851 2.449455 4.873488 5.823140 20 C 4.730511 4.799567 2.439733 4.669542 6.144467 21 C 4.799525 2.524810 3.397128 5.990146 5.388676 22 C 3.912754 4.485395 6.146256 4.781227 2.437355 23 C 5.070583 5.068841 2.795994 5.193440 6.515971 24 C 4.920836 5.486478 6.971306 5.317294 3.576347 25 C 5.569213 3.463472 4.003480 6.467331 6.133068 26 C 6.151737 6.646244 8.278819 6.580480 4.721860 27 C 5.191323 5.704671 6.952382 5.363945 4.109771 28 C 7.340061 7.765136 9.369787 7.652368 5.968855 29 C 6.552470 6.973238 8.216030 6.630084 5.495407 30 C 7.515826 7.910967 9.345830 7.677566 6.295675 31 C 8.889096 9.231042 10.638662 8.981217 7.706391 32 H 1.095297 2.815239 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177582 2.610693 34 H 2.741915 1.088946 2.866476 4.219519 3.052872 35 H 2.160986 4.174180 3.533960 1.090877 2.732916 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709341 3.775491 3.728409 39 H 3.728232 3.887080 2.129099 3.586933 4.898418 40 H 5.167061 5.049547 3.426738 5.665437 6.474272 41 H 5.611494 5.714214 3.426394 5.367358 6.999816 42 H 4.961071 2.863638 3.702400 6.235242 5.549646 43 H 4.950102 5.346894 7.144500 5.831239 3.498585 44 H 6.419992 4.446146 4.796316 7.181423 6.979362 45 H 6.339334 6.845367 8.564268 6.879375 4.850032 46 H 4.532381 5.080824 6.087449 4.612807 3.698057 47 H 8.283571 8.682862 10.364391 8.624592 6.868907 48 H 7.016641 7.394612 8.453148 6.966563 6.129115 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608744 6.747587 0.000000 19 C 1.385581 2.785608 7.972283 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418196 4.103061 6.809814 4.130961 4.722909 22 C 6.634617 7.237746 1.373191 7.995888 8.515455 23 C 2.370772 2.388284 8.606835 1.388909 1.387969 24 C 7.866108 7.703992 1.467808 9.219247 9.080188 25 C 4.583479 4.098608 7.262500 5.181810 4.745929 26 C 9.093467 9.071746 2.508741 10.461129 10.444405 27 C 8.031941 7.449372 2.476685 9.332398 8.826358 28 C 10.276629 10.049844 3.777743 11.634808 11.433414 29 C 9.346403 8.606795 3.756700 10.627024 9.970110 30 C 10.394025 9.846146 4.267508 11.714319 11.222775 31 C 11.732660 11.054492 5.696758 13.036376 12.418704 32 H 2.754105 3.837007 4.316358 3.981997 4.808246 33 H 4.122629 4.470439 3.578366 5.447832 5.721386 34 H 2.913907 4.171443 4.667890 4.197608 5.168462 35 H 4.574478 3.812151 4.068038 5.598459 4.977180 36 H 3.397580 2.968706 5.339139 4.182326 3.826912 37 H 4.575660 4.603040 4.330641 5.541915 5.561463 38 H 3.983904 2.881598 4.847939 5.033953 4.193094 39 H 3.353242 1.084438 6.520217 3.869964 2.151084 40 H 2.154526 3.869361 8.638893 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321689 4.597427 7.073044 3.959615 5.097029 43 H 7.551609 8.273533 2.218441 8.904091 9.539432 44 H 5.464846 4.624642 7.983974 5.941414 5.158416 45 H 9.236168 9.481599 2.741122 10.608027 10.829783 46 H 7.248706 6.472831 2.661148 8.503905 7.838994 47 H 11.220536 11.088748 4.656949 12.588047 12.471324 48 H 9.671677 8.674389 4.626699 10.894555 10.001359 21 22 23 24 25 21 C 0.000000 22 C 6.830909 0.000000 23 C 4.712972 8.823591 0.000000 24 C 7.818139 2.537824 9.737702 0.000000 25 C 2.087147 7.641167 5.230765 7.970380 0.000000 26 C 8.919983 3.035042 11.051847 1.402920 9.145326 27 C 7.923313 3.766525 9.658378 1.403105 7.717714 28 C 9.957449 4.416210 12.139253 2.424540 9.969402 29 C 9.072228 4.950327 10.880106 2.424689 8.673050 30 C 10.029416 5.215544 12.065329 2.799978 9.757828 31 C 11.259744 6.621174 13.324546 4.229257 10.837084 32 H 4.794825 4.235886 4.841730 5.688578 5.922445 33 H 3.252363 3.764118 6.105016 4.580785 3.887727 34 H 2.648849 4.459148 5.152745 5.927753 4.131731 35 H 6.298038 4.864041 5.739786 4.855320 6.446915 36 H 5.964619 5.803992 4.337255 6.372015 6.411039 37 H 6.875162 4.702334 5.954262 5.378797 7.495198 38 H 3.676530 5.578214 5.086709 5.514821 3.138916 39 H 4.574340 7.202071 3.376877 7.304541 4.135085 40 H 4.612957 8.512982 2.163377 9.950802 5.907849 41 H 5.540612 9.384135 2.145529 9.744868 5.232628 42 H 1.080805 6.891297 4.799889 8.200879 3.147107 43 H 7.560202 1.081076 9.794800 2.946593 8.434238 44 H 3.132076 8.475680 5.778770 8.555216 1.081067 45 H 9.111677 2.745389 11.316579 2.163512 9.562219 46 H 7.258067 4.022664 8.734273 2.146586 6.942421 47 H 10.845751 5.084064 13.141089 3.409975 10.917005 48 H 9.366092 5.891502 11.014415 3.410213 8.734691 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812631 6.127966 8.077159 7.506246 8.384047 33 H 5.692827 4.836641 6.776288 6.072288 6.942405 34 H 6.976401 6.361827 8.189918 7.671558 8.499668 35 H 6.175518 4.653148 7.112683 5.833062 6.969404 36 H 7.656991 6.333573 8.709470 7.566437 8.673575 37 H 6.515658 5.584453 7.613285 6.829138 7.753748 38 H 6.857543 5.123447 7.696286 6.194158 7.411263 39 H 8.699356 6.870716 9.568416 7.934349 9.231991 40 H 11.136051 10.171215 12.359095 11.493729 12.526817 41 H 11.131781 9.360254 12.045736 10.422740 11.726782 42 H 9.237758 8.468693 10.358252 9.676457 10.560786 43 H 2.933857 4.309160 4.265563 5.311138 5.296185 44 H 9.732500 8.151832 10.447823 8.987517 10.109534 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395080 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254327 3.315311 0.000000 34 H 9.860568 2.586410 1.779276 0.000000 35 H 8.209479 3.061822 4.262401 4.716025 0.000000 36 H 9.948443 2.505693 4.735634 4.530747 1.776280 37 H 9.061009 2.487798 4.900107 4.856846 1.774644 38 H 8.573013 4.032778 2.551115 3.470922 3.471072 39 H 10.371391 4.285234 4.506256 4.628190 3.475859 40 H 13.875754 4.519557 6.127139 4.669933 6.483466 41 H 12.857395 5.783724 6.574139 6.173511 5.530224 42 H 11.839580 4.719927 3.649178 2.548087 6.703197 43 H 6.631095 5.175623 4.582821 5.225082 5.926549 44 H 11.093483 6.855921 4.776515 5.183204 7.044361 45 H 4.584413 6.847284 5.922231 7.009733 6.633305 46 H 4.601479 5.550362 4.326378 5.843852 3.811737 47 H 2.671109 8.960851 7.679315 9.041070 8.128103 48 H 2.673002 8.033464 6.550688 8.193985 6.060807 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812842 0.000000 39 H 3.090800 4.641434 2.413447 0.000000 40 H 5.004391 6.210146 6.009136 4.953679 0.000000 41 H 4.483352 6.254672 4.749602 2.504938 4.301250 42 H 6.199534 7.012995 4.499670 5.237228 4.204093 43 H 6.850909 5.680139 6.555627 8.257515 9.355005 44 H 7.085540 8.241592 3.658949 4.495533 6.698023 45 H 7.966169 6.713304 7.401868 9.220408 11.195447 46 H 5.504452 4.984616 4.192132 5.839715 9.393584 47 H 9.695164 8.521328 8.735841 10.632247 13.276067 48 H 7.813682 7.251118 6.270386 7.896649 11.817921 41 42 43 44 45 41 H 0.000000 42 H 6.003689 0.000000 43 H 10.426751 7.554459 0.000000 44 H 5.441003 4.163721 9.271373 0.000000 45 H 11.588567 9.308016 2.291554 10.231689 0.000000 46 H 8.329007 7.866873 4.771086 7.348500 4.296628 47 H 13.103844 11.201878 4.726092 11.404315 2.462558 48 H 10.348269 10.060872 6.330373 8.927399 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864659 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3647447274 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3104008290 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 639. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2677 1507. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2950. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2485 984. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000311 -0.000000820 -0.000000576 2 9 0.000000226 -0.000000271 0.000000324 3 9 -0.000000282 0.000000901 0.000000881 4 8 -0.000000178 0.000000402 0.000000182 5 7 0.000000389 -0.000000137 0.000000892 6 7 0.000000020 -0.000000203 -0.000000527 7 7 0.000000055 0.000000214 0.000001154 8 7 0.000000322 0.000000165 0.000001511 9 7 -0.000000166 -0.000000113 -0.000001107 10 6 -0.000000031 0.000000158 0.000000243 11 6 -0.000000022 -0.000000065 -0.000000311 12 6 0.000000220 -0.000000194 0.000000449 13 6 -0.000000065 0.000000322 0.000000404 14 6 -0.000000330 0.000000312 -0.000000570 15 6 0.000000007 -0.000000318 -0.000000470 16 6 0.000000004 0.000000122 0.000000443 17 6 -0.000000310 0.000000751 0.000000454 18 6 0.000000169 -0.000000515 -0.000000649 19 6 -0.000000056 0.000000315 0.000000552 20 6 -0.000000403 0.000000933 0.000000676 21 6 0.000000459 -0.000000202 0.000001230 22 6 0.000000307 -0.000000867 -0.000000792 23 6 -0.000000181 0.000000715 0.000000763 24 6 -0.000000001 -0.000000428 -0.000000821 25 6 0.000000228 0.000000311 0.000001513 26 6 0.000000172 -0.000000738 -0.000001007 27 6 -0.000000105 -0.000000046 -0.000000643 28 6 0.000000118 -0.000000641 -0.000001127 29 6 -0.000000188 0.000000017 -0.000000694 30 6 -0.000000059 -0.000000266 -0.000000956 31 6 -0.000000247 -0.000000228 -0.000000978 32 1 0.000000037 -0.000000212 -0.000000316 33 1 0.000000253 -0.000000324 0.000000362 34 1 0.000000360 -0.000000470 0.000000414 35 1 -0.000000397 0.000000480 -0.000000594 36 1 -0.000000402 0.000000504 -0.000000463 37 1 -0.000000331 0.000000188 -0.000000935 38 1 -0.000000099 0.000000424 0.000000529 39 1 -0.000000380 0.000000907 0.000000456 40 1 0.000000095 0.000000141 0.000000639 41 1 -0.000000509 0.000001256 0.000000772 42 1 0.000000483 -0.000000408 0.000001248 43 1 0.000000451 -0.000001156 -0.000000851 44 1 0.000000115 0.000000525 0.000001748 45 1 0.000000302 -0.000001042 -0.000001108 46 1 -0.000000199 0.000000176 -0.000000483 47 1 0.000000177 -0.000000892 -0.000001248 48 1 -0.000000339 0.000000320 -0.000000613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001748 RMS 0.000000589 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 0.000000022 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 87 DE= -3.91D-11 DEPred=-3.12D-12 R= 1.26D+01 Trust test= 1.26D+01 RLast= 2.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 0 -1 0 Eigenvalues --- 0.00140 0.00309 0.00369 0.00464 0.00547 Eigenvalues --- 0.00836 0.01009 0.01325 0.01417 0.01523 Eigenvalues --- 0.01813 0.01864 0.01914 0.02049 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02163 0.02173 Eigenvalues --- 0.02177 0.02196 0.02201 0.02214 0.02223 Eigenvalues --- 0.02242 0.02244 0.02255 0.02264 0.02442 Eigenvalues --- 0.02479 0.02507 0.02620 0.02816 0.04005 Eigenvalues --- 0.04774 0.04989 0.05082 0.05498 0.05649 Eigenvalues --- 0.05684 0.05701 0.05946 0.06593 0.06745 Eigenvalues --- 0.07456 0.08016 0.08334 0.09212 0.12512 Eigenvalues --- 0.14616 0.15190 0.15847 0.15939 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16006 0.16015 Eigenvalues --- 0.16027 0.16088 0.16233 0.16641 0.17081 Eigenvalues --- 0.17406 0.19572 0.20387 0.21847 0.22264 Eigenvalues --- 0.22692 0.22841 0.23398 0.23899 0.24071 Eigenvalues --- 0.24595 0.24707 0.24840 0.24998 0.25040 Eigenvalues --- 0.25186 0.25725 0.25870 0.26475 0.27408 Eigenvalues --- 0.28273 0.29087 0.29601 0.31691 0.31980 Eigenvalues --- 0.32879 0.33547 0.34246 0.34425 0.34454 Eigenvalues --- 0.34479 0.34647 0.34760 0.35081 0.35329 Eigenvalues --- 0.35350 0.35377 0.35445 0.35485 0.35545 Eigenvalues --- 0.35695 0.35900 0.35981 0.36096 0.36216 Eigenvalues --- 0.37241 0.41198 0.41917 0.42338 0.42810 Eigenvalues --- 0.42937 0.44775 0.45015 0.45379 0.46051 Eigenvalues --- 0.46496 0.46686 0.47039 0.47474 0.47771 Eigenvalues --- 0.48681 0.49188 0.49727 0.50256 0.52596 Eigenvalues --- 0.52855 0.53988 0.55215 0.56329 0.60719 Eigenvalues --- 0.64568 0.66180 1.26305 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-6.92727866D-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= 1.39875710D-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 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 -0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 -0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 -0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 -0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 -0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 0.00000 0.00000 -0.00000 -0.00000 2.09059 A4 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 -0.00000 0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 -0.00000 0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 -0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 -0.00000 0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 -0.00000 0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 -0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88471 A21 1.91835 -0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 -0.00000 0.00000 -0.00000 -0.00000 1.90272 A23 1.88349 0.00000 0.00000 0.00000 0.00000 1.88349 A24 1.89623 0.00000 0.00000 0.00000 0.00000 1.89623 A25 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90749 -0.00000 0.00000 0.00000 0.00000 1.90749 A27 2.14424 0.00000 0.00000 0.00000 0.00000 2.14424 A28 2.10457 0.00000 0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 -0.00000 0.00000 -0.00000 -0.00000 2.03435 A30 1.91942 -0.00000 0.00000 -0.00000 -0.00000 1.91942 A31 1.92874 -0.00000 0.00000 0.00000 0.00000 1.92874 A32 1.92369 0.00000 0.00000 0.00000 0.00000 1.92369 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89485 0.00000 0.00000 -0.00000 -0.00000 1.89485 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12173 0.00000 0.00000 -0.00000 -0.00000 2.12173 A38 2.17768 0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04553 -0.00000 0.00000 -0.00000 -0.00000 2.04553 A41 2.15577 -0.00000 0.00000 0.00000 0.00000 2.15578 A42 2.13192 -0.00000 0.00000 -0.00000 -0.00000 2.13192 A43 2.05488 0.00000 0.00000 -0.00000 -0.00000 2.05488 A44 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637 A45 2.00160 -0.00000 0.00000 0.00000 0.00000 2.00160 A46 2.07282 -0.00000 0.00000 0.00000 0.00000 2.07282 A47 2.20865 0.00000 0.00000 -0.00000 -0.00000 2.20865 A48 2.04913 0.00000 0.00000 -0.00000 -0.00000 2.04913 A49 2.11211 -0.00000 0.00000 -0.00000 -0.00000 2.11211 A50 2.12194 0.00000 0.00000 0.00000 0.00000 2.12194 A51 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12322 -0.00000 0.00000 0.00000 0.00000 2.12322 A53 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 1.92807 0.00000 0.00000 0.00000 0.00000 1.92807 A55 2.14073 0.00000 0.00000 0.00000 0.00000 2.14073 A56 2.21437 -0.00000 0.00000 -0.00000 -0.00000 2.21437 A57 1.92199 0.00000 0.00000 -0.00000 -0.00000 1.92199 A58 2.11025 0.00000 0.00000 0.00000 0.00000 2.11025 A59 2.25088 -0.00000 0.00000 -0.00000 -0.00000 2.25088 A60 2.06926 -0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08615 -0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A63 2.12607 -0.00000 0.00000 -0.00000 -0.00000 2.12607 A64 2.08080 0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.07631 -0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 -0.00000 0.00000 -0.00000 -0.00000 2.00532 A67 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A68 2.15574 -0.00000 0.00000 -0.00000 -0.00000 2.15574 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 0.00000 0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 -0.00000 0.00000 -0.00000 -0.00000 2.10427 A75 2.09013 -0.00000 0.00000 -0.00000 -0.00000 2.09013 A76 2.10304 -0.00000 0.00000 0.00000 0.00000 2.10304 A77 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A78 2.09068 0.00000 0.00000 -0.00000 -0.00000 2.09068 A79 2.10278 -0.00000 0.00000 0.00000 0.00000 2.10278 A80 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A81 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A82 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A83 2.09586 -0.00000 0.00000 -0.00000 -0.00000 2.09586 A84 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12107 -0.00000 0.00000 -0.00000 -0.00000 -3.12107 D3 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D4 3.12494 -0.00000 0.00000 -0.00000 -0.00000 3.12494 D5 -2.84355 -0.00000 0.00000 0.00000 0.00000 -2.84355 D6 -0.75946 0.00000 0.00000 0.00000 0.00000 -0.75946 D7 1.35325 0.00000 0.00000 0.00000 0.00000 1.35325 D8 3.00371 0.00000 0.00000 -0.00000 -0.00000 3.00371 D9 0.01494 0.00000 0.00000 0.00000 0.00000 0.01494 D10 -1.01660 0.00000 0.00000 -0.00000 -0.00000 -1.01661 D11 1.06004 -0.00000 0.00000 -0.00000 -0.00000 1.06003 D12 3.12999 0.00000 0.00000 -0.00000 -0.00000 3.12998 D13 1.93670 -0.00000 0.00000 -0.00000 -0.00000 1.93669 D14 -2.26985 -0.00000 0.00000 -0.00000 -0.00000 -2.26985 D15 -0.19990 -0.00000 0.00000 -0.00000 -0.00000 -0.19990 D16 -0.02238 0.00000 0.00000 -0.00000 -0.00000 -0.02238 D17 3.12538 -0.00000 0.00000 -0.00000 -0.00000 3.12538 D18 -2.99073 0.00000 0.00000 0.00000 0.00000 -2.99073 D19 0.15703 0.00000 0.00000 0.00000 0.00000 0.15703 D20 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D21 3.12162 0.00000 0.00000 0.00000 0.00000 3.12163 D22 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D23 -3.12624 0.00000 0.00000 0.00000 0.00000 -3.12623 D24 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D25 3.13091 0.00000 0.00000 -0.00000 -0.00000 3.13091 D26 0.01887 -0.00000 0.00000 -0.00000 -0.00000 0.01887 D27 -3.12921 -0.00000 0.00000 -0.00000 -0.00000 -3.12921 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13961 -0.00000 0.00000 0.00000 0.00000 3.13961 D30 -0.91732 0.00000 0.00000 0.00000 0.00000 -0.91732 D31 1.23694 -0.00000 0.00000 0.00000 0.00000 1.23694 D32 -2.99583 0.00000 0.00000 0.00000 0.00000 -2.99583 D33 -2.98712 0.00000 0.00000 0.00000 0.00000 -2.98712 D34 -0.83286 -0.00000 0.00000 0.00000 0.00000 -0.83286 D35 1.21756 0.00000 0.00000 0.00000 0.00000 1.21756 D36 1.18781 -0.00000 0.00000 0.00000 0.00000 1.18781 D37 -2.94111 -0.00000 0.00000 0.00000 0.00000 -2.94111 D38 -0.89070 0.00000 0.00000 0.00000 0.00000 -0.89070 D39 1.24339 -0.00000 0.00000 -0.00000 -0.00000 1.24339 D40 -0.83723 0.00000 0.00000 -0.00000 -0.00000 -0.83723 D41 -2.94613 -0.00000 0.00000 -0.00000 -0.00000 -2.94613 D42 -2.98317 -0.00000 0.00000 -0.00000 -0.00000 -2.98317 D43 1.21939 0.00000 0.00000 -0.00000 -0.00000 1.21939 D44 -0.88950 -0.00000 0.00000 -0.00000 -0.00000 -0.88951 D45 -0.88111 -0.00000 0.00000 -0.00000 -0.00000 -0.88112 D46 -2.96174 0.00000 0.00000 -0.00000 -0.00000 -2.96174 D47 1.21255 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0.00000 0.00000 0.00000 0.00000 -2.23458 D66 0.92403 -0.00000 0.00000 0.00000 0.00000 0.92404 D67 -0.14772 0.00000 0.00000 0.00000 0.00000 -0.14771 D68 3.01090 0.00000 0.00000 0.00000 0.00000 3.01090 D69 -0.00382 0.00000 0.00000 0.00000 0.00000 -0.00382 D70 3.12942 0.00000 0.00000 -0.00000 -0.00000 3.12942 D71 -3.13806 0.00000 0.00000 0.00000 0.00000 -3.13806 D72 -0.00482 0.00000 0.00000 0.00000 0.00000 -0.00482 D73 -3.13185 -0.00000 0.00000 0.00000 0.00000 -3.13185 D74 0.01679 0.00000 0.00000 0.00000 0.00000 0.01679 D75 0.00257 -0.00000 0.00000 -0.00000 -0.00000 0.00257 D76 -3.13198 0.00000 0.00000 -0.00000 -0.00000 -3.13198 D77 3.13659 0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D79 0.00318 0.00000 0.00000 -0.00000 -0.00000 0.00318 D80 -3.13574 -0.00000 0.00000 -0.00000 -0.00000 -3.13574 D81 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00111 D82 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D83 3.13550 -0.00000 0.00000 -0.00000 -0.00000 3.13550 D84 -0.00688 -0.00000 0.00000 0.00000 0.00000 -0.00688 D85 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.12485 0.00000 0.00000 0.00000 0.00000 -3.12485 D87 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D88 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D89 -2.95863 0.00000 0.00000 0.00004 0.00004 -2.95859 D90 0.18577 0.00000 0.00000 0.00004 0.00004 0.18581 D91 0.19998 0.00000 0.00000 0.00004 0.00004 0.20002 D92 -2.93881 0.00000 0.00000 0.00004 0.00004 -2.93877 D93 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D94 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D95 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00291 0.00000 0.00000 0.00000 0.00000 -0.00291 D99 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D100 3.13945 -0.00000 0.00000 0.00000 0.00000 3.13945 D101 -3.12983 0.00000 0.00000 0.00000 0.00000 -3.12983 D102 0.02595 0.00000 0.00000 0.00000 0.00000 0.02596 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D104 -3.11844 0.00000 0.00000 0.00000 0.00000 -3.11844 D105 3.13140 -0.00000 0.00000 -0.00000 -0.00000 3.13140 D106 -0.00692 0.00000 0.00000 -0.00000 -0.00000 -0.00692 D107 -0.00746 -0.00000 0.00000 -0.00000 -0.00000 -0.00746 D108 3.13740 0.00000 0.00000 -0.00000 -0.00000 3.13740 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13922 D111 3.12324 -0.00000 0.00000 -0.00000 -0.00000 3.12324 D112 -0.01164 -0.00000 0.00000 -0.00000 -0.00000 -0.01164 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13818 D115 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00008 D117 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D118 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D119 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D120 -0.00560 -0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 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=-5.464207D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664388 2.622773 2 9 0 -3.555854 -0.969128 1.768339 3 9 0 -6.961812 -0.892988 -1.449285 4 8 0 -0.770954 0.251589 -1.224665 5 7 0 -2.109161 1.983785 0.749137 6 7 0 1.548944 -1.080076 0.259551 7 7 0 -1.832914 2.689716 -0.368501 8 7 0 -3.694809 3.487538 0.625638 9 7 0 8.590529 0.980003 -1.725803 10 6 0 -1.492861 -0.226085 -0.115076 11 6 0 -0.877929 -1.596629 0.293747 12 6 0 -1.355129 0.789132 1.047526 13 6 0 -2.971501 -0.419451 -0.464912 14 6 0 -0.803468 -2.546285 -0.903089 15 6 0 0.481907 -1.425984 0.908982 16 6 0 -3.932428 -0.776907 0.480847 17 6 0 -3.422347 -0.231632 -1.772448 18 6 0 2.645810 -0.977208 1.082637 19 6 0 -5.275403 -0.941796 0.182410 20 6 0 -4.759811 -0.387377 -2.124194 21 6 0 -3.227283 2.461614 1.316801 22 6 0 2.399120 -1.256202 2.404363 23 6 0 -5.667104 -0.739847 -1.134729 24 6 0 3.931034 -0.573823 0.499593 25 6 0 -2.812039 3.580254 -0.395624 26 6 0 5.129832 -0.655495 1.223746 27 6 0 3.964121 -0.089705 -0.816933 28 6 0 6.329470 -0.255694 0.656722 29 6 0 5.158983 0.311316 -1.394551 30 6 0 6.349580 0.232049 -0.658454 31 6 0 7.584880 0.644227 -1.247510 32 1 0 -1.542632 -2.019848 1.054490 33 1 0 -0.300451 1.052196 1.158487 34 1 0 -1.726037 0.385131 1.988279 35 1 0 -0.126065 -2.143102 -1.657132 36 1 0 -1.792348 -2.676710 -1.350644 37 1 0 -0.432892 -3.524759 -0.586504 38 1 0 -0.969625 1.204758 -1.298566 39 1 0 -2.689633 0.037786 -2.525142 40 1 0 -5.988799 -1.215296 0.951095 41 1 0 -5.101276 -0.239691 -3.142956 42 1 0 -3.649760 2.040212 2.217951 43 1 0 3.081135 -1.233100 3.242843 44 1 0 -2.880750 4.322622 -1.178489 45 1 0 5.131371 -1.047068 2.236261 46 1 0 3.035138 -0.032063 -1.374360 47 1 0 7.254509 -0.322912 1.220347 48 1 0 5.179373 0.688141 -2.412219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443494 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558925 4.266601 6.299780 0.000000 5 N 4.998837 3.442584 6.054511 2.947405 0.000000 6 N 2.562470 5.324256 8.682631 3.059110 4.796735 7 N 5.879785 4.574030 6.348973 2.793786 1.350469 8 N 7.090679 4.602928 5.845307 4.737501 2.188791 9 N 9.348451 12.788384 15.667159 9.403143 11.027977 10 C 3.819709 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367645 2.394353 3.813486 12 C 3.595586 2.907618 6.363842 2.406878 1.443882 13 C 4.992525 2.372978 4.137125 2.422793 2.827205 14 C 3.952138 4.147237 6.399759 2.816481 4.995620 15 C 1.750776 4.153399 7.826523 2.989375 4.285523 16 C 5.224042 1.355136 3.593891 3.736507 3.319292 17 C 6.226583 3.619240 3.615195 2.750173 3.604292 18 C 2.538183 6.239462 9.936001 4.302076 5.611456 19 C 6.539889 2.339395 2.347080 4.867657 4.348021 20 C 7.383138 4.115795 2.357955 4.138648 4.572131 21 C 5.877053 3.475894 5.731604 4.168550 1.341924 22 C 1.713894 5.995720 10.129638 5.049024 5.793262 23 C 7.492605 3.596909 1.341143 4.996330 4.860667 24 C 3.977811 7.603911 11.070414 5.075732 6.564113 25 C 7.021219 5.092434 6.191988 3.991660 2.086440 26 C 4.708228 8.708392 12.385853 6.452658 7.719719 27 C 4.964738 8.000439 10.973656 4.764836 6.605807 28 C 6.082118 9.973180 13.472178 7.362946 8.731225 29 C 6.284173 9.359049 12.180600 5.932671 7.760056 30 C 6.762408 10.268874 13.382238 7.143038 8.752154 31 C 8.187732 11.653935 14.629080 8.365085 9.987765 32 H 2.799489 2.380473 6.075048 3.308997 4.055030 33 H 3.259627 3.880118 7.413362 2.557686 2.075297 34 H 3.275453 2.287056 6.392478 3.354552 2.058628 35 H 4.394585 4.987537 6.952224 2.517430 5.172427 36 H 4.823997 3.969111 5.469438 3.103876 5.121490 37 H 3.893219 4.672197 7.092066 3.844780 5.910826 38 H 5.153867 4.562923 6.350555 0.976455 2.469517 39 H 6.420449 4.494241 4.502813 2.327720 3.852891 40 H 6.956525 2.578315 2.610069 5.840512 5.032544 41 H 8.336567 5.200119 2.599406 4.761606 5.389340 42 H 5.765106 3.044191 5.746475 4.830973 2.129330 43 H 2.451460 6.803930 11.090199 6.082887 6.595914 44 H 7.966710 6.094438 6.628045 4.585486 3.127499 45 H 4.442547 8.700166 12.643261 6.964334 7.988923 46 H 4.885518 7.361781 10.034232 3.819582 5.919180 47 H 6.788877 10.843515 14.476038 8.409292 9.655112 48 H 7.107343 9.824856 12.281514 6.083359 8.049571 6 7 8 9 10 6 N 0.000000 7 N 5.103209 0.000000 8 N 6.963768 2.256432 0.000000 9 N 7.600624 10.649579 12.757215 0.000000 10 C 3.181544 2.946482 4.380437 10.282210 0.000000 11 C 2.481472 4.441095 5.821831 10.018448 1.556813 12 C 3.542384 2.417774 3.596316 10.326853 1.549607 13 C 4.625548 3.312491 4.120320 11.714472 1.531716 14 C 3.005885 5.362952 6.863226 10.067709 2.545497 15 C 1.296140 4.891763 6.455071 8.858929 2.527481 16 C 5.494207 4.140873 4.273513 12.836685 2.570995 17 C 5.437151 3.609936 4.433652 12.073915 2.543586 18 C 1.375197 5.967503 7.768285 6.859861 4.373477 19 C 6.826183 5.034095 4.723740 14.127939 3.861135 20 C 6.779562 4.595398 4.869370 13.426095 3.838689 21 C 6.039345 2.199213 1.322424 12.292815 3.504600 22 C 2.313879 6.416320 7.924828 7.771256 4.749340 23 C 7.357385 5.200964 4.985943 14.373147 4.327580 24 C 2.447093 6.680371 8.640834 5.392371 5.469678 25 C 6.416082 1.323813 1.353091 11.770694 4.038213 26 C 3.732654 7.887047 9.767125 4.832299 6.770296 27 C 2.823603 6.444523 8.575365 4.834664 5.503621 28 C 4.867318 8.737908 10.700417 3.509382 7.860370 29 C 4.207661 7.456285 9.620768 3.511749 6.795063 30 C 5.060684 8.548532 10.636581 2.592396 7.874581 31 C 6.455771 9.677371 11.782380 1.163117 9.189409 32 H 3.327603 4.928404 5.928497 10.927493 2.141950 33 H 2.962251 2.713228 4.211471 9.347399 2.162824 34 H 3.982565 3.298021 3.918900 10.980883 2.202739 35 H 2.758506 5.284888 7.046352 9.259456 2.814431 36 H 4.038093 5.455710 6.747073 11.014373 2.760775 37 H 3.258827 6.373953 7.828262 10.149533 3.496716 38 H 3.740506 1.953302 4.042310 9.572335 1.929180 39 H 5.193232 3.523891 4.778973 11.347632 2.703758 40 H 7.570606 5.853361 5.242610 14.984723 4.725327 41 H 7.517229 5.192420 5.483856 13.818883 4.710510 42 H 6.371660 3.226844 2.152265 12.903562 3.902734 43 H 3.357239 7.251081 8.663002 7.742008 5.762911 44 H 7.132972 2.102480 2.148238 11.960891 4.873173 45 H 4.091730 8.321634 10.052771 5.636732 7.076952 46 H 2.444744 5.667253 7.853646 5.657752 4.703851 47 H 5.835229 9.704721 11.608650 3.487455 8.849249 48 H 4.842000 7.573325 9.788580 3.491752 7.115573 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529642 3.903106 3.068515 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482293 17 C 3.550555 3.642472 1.395775 3.601657 4.884644 18 C 3.663709 4.373637 5.853220 4.278158 2.216762 19 C 4.447357 4.371851 2.449456 4.873489 5.823140 20 C 4.730511 4.799567 2.439733 4.669543 6.144467 21 C 4.799525 2.524810 3.397126 5.990145 5.388676 22 C 3.912754 4.485397 6.146256 4.781227 2.437355 23 C 5.070583 5.068840 2.795994 5.193441 6.515971 24 C 4.920836 5.486473 6.971305 5.317296 3.576346 25 C 5.569213 3.463472 4.003483 6.467331 6.133067 26 C 6.151733 6.646256 8.278821 6.580469 4.721858 27 C 5.191326 5.704645 6.952374 5.363964 4.109773 28 C 7.340058 7.765143 9.369789 7.652361 5.968853 29 C 6.552473 6.973213 8.216022 6.630102 5.495409 30 C 7.515826 7.910958 9.345826 7.677571 6.295675 31 C 8.889097 9.231032 10.638658 8.981224 7.706391 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741916 1.088946 2.866475 4.219519 3.052874 35 H 2.160986 4.174179 3.533959 1.090877 2.732916 36 H 2.169506 4.237268 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709343 3.775491 3.728407 39 H 3.728232 3.887079 2.129099 3.586934 4.898418 40 H 5.167060 5.049547 3.426738 5.665437 6.474272 41 H 5.611495 5.714214 3.426394 5.367359 6.999817 42 H 4.961071 2.863639 3.702396 6.235240 5.549648 43 H 4.950102 5.346894 7.144500 5.831239 3.498585 44 H 6.419992 4.446146 4.796320 7.181422 6.979360 45 H 6.339326 6.845392 8.564273 6.879352 4.850027 46 H 4.532388 5.080781 6.087436 4.612842 3.698061 47 H 8.283567 8.682878 10.364396 8.624579 6.868905 48 H 7.016647 7.394576 8.453136 6.966590 6.129118 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785609 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418196 4.103057 6.809813 4.130961 4.722905 22 C 6.634617 7.237747 1.373191 7.995889 8.515456 23 C 2.370772 2.388284 8.606834 1.388908 1.387969 24 C 7.866106 7.703991 1.467808 9.219245 9.080187 25 C 4.583484 4.098609 7.262495 5.181816 4.745932 26 C 9.093470 9.071748 2.508740 10.461131 10.444407 27 C 8.031933 7.449366 2.476685 9.332392 8.826354 28 C 10.276631 10.049845 3.777742 11.634809 11.433415 29 C 9.346395 8.606790 3.756700 10.627018 9.970107 30 C 10.394022 9.846144 4.267507 11.714316 11.222774 31 C 11.732656 11.054490 5.696758 13.036373 12.418703 32 H 2.754105 3.837007 4.316358 3.981997 4.808247 33 H 4.122629 4.470439 3.578363 5.447832 5.721386 34 H 2.913906 4.171442 4.667890 4.197606 5.168461 35 H 4.574477 3.812151 4.068039 5.598458 4.977180 36 H 3.397580 2.968707 5.339139 4.182326 3.826913 37 H 4.575661 4.603041 4.330642 5.541916 5.561464 38 H 3.983906 2.881601 4.847935 5.033955 4.193097 39 H 3.353242 1.084438 6.520217 3.869965 2.151084 40 H 2.154526 3.869361 8.638892 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321685 4.597421 7.073045 3.959611 5.097022 43 H 7.551609 8.273534 2.218441 8.904091 9.539432 44 H 5.464852 4.624645 7.983968 5.941422 5.158421 45 H 9.236174 9.481602 2.741120 10.608031 10.829785 46 H 7.248693 6.472821 2.661148 8.503895 7.838988 47 H 11.220540 11.088751 4.656948 12.588050 12.471327 48 H 9.671665 8.674381 4.626699 10.894546 10.001354 21 22 23 24 25 21 C 0.000000 22 C 6.830912 0.000000 23 C 4.712969 8.823592 0.000000 24 C 7.818133 2.537823 9.737701 0.000000 25 C 2.087147 7.641166 5.230770 7.970370 0.000000 26 C 8.920000 3.035044 11.051848 1.402920 9.145340 27 C 7.923278 3.766522 9.658373 1.403105 7.717671 28 C 9.957460 4.416211 12.139254 2.424540 9.969409 29 C 9.072192 4.950324 10.880102 2.424688 8.673004 30 C 10.029402 5.215542 12.065327 2.799977 9.757809 31 C 11.259727 6.621171 13.324543 4.229256 10.837061 32 H 4.794826 4.235886 4.841730 5.688578 5.922447 33 H 3.252364 3.764119 6.105016 4.580779 3.887727 34 H 2.648850 4.459150 5.152744 5.927750 4.131732 35 H 6.298035 4.864041 5.739786 4.855322 6.446912 36 H 5.964618 5.803992 4.337256 6.372017 6.411040 37 H 6.875162 4.702333 5.954263 5.378799 7.495197 38 H 3.676527 5.578213 5.086712 5.514815 3.138913 39 H 4.574335 7.202072 3.376877 7.304541 4.135084 40 H 4.612958 8.512981 2.163377 9.950800 5.907856 41 H 5.540607 9.384136 2.145529 9.744867 5.232630 42 H 1.080805 6.891302 4.799883 8.200876 3.147107 43 H 7.560205 1.081076 9.794801 2.946590 8.434236 44 H 3.132076 8.475679 5.778778 8.555205 1.081067 45 H 9.111715 2.745394 11.316581 2.163512 9.562253 46 H 7.258008 4.022659 8.734265 2.146587 6.942351 47 H 10.845776 5.084065 13.141092 3.409975 10.917026 48 H 9.366038 5.891497 11.014409 3.410213 8.734623 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812627 6.127969 8.077157 7.506249 8.384047 33 H 5.692841 4.836610 6.776297 6.072259 6.942394 34 H 6.976414 6.361805 8.189926 7.671537 8.499660 35 H 6.175507 4.653170 7.112676 5.833083 6.969411 36 H 7.656982 6.333590 8.709464 7.566454 8.673580 37 H 6.515642 5.584479 7.613274 6.829164 7.753755 38 H 6.857549 5.123422 7.696289 6.194134 7.411253 39 H 8.699358 6.870711 9.568417 7.934345 9.231990 40 H 11.136053 10.171208 12.359096 11.493722 12.526814 41 H 11.131782 9.360251 12.045737 10.422737 11.726782 42 H 9.237776 8.468662 10.358265 9.676425 10.560775 43 H 2.933861 4.309152 4.265563 5.311130 5.296180 44 H 9.732513 8.151786 10.447829 8.987467 10.109512 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254314 3.315311 0.000000 34 H 9.860559 2.586412 1.779276 0.000000 35 H 8.209486 3.061822 4.262400 4.716026 0.000000 36 H 9.948450 2.505692 4.735634 4.530747 1.776280 37 H 9.061018 2.487798 4.900107 4.856848 1.774644 38 H 8.573002 4.032778 2.551114 3.470921 3.471071 39 H 10.371390 4.285235 4.506256 4.628189 3.475858 40 H 13.875750 4.519556 6.127139 4.669932 6.483465 41 H 12.857394 5.783724 6.574139 6.173509 5.530224 42 H 11.839566 4.719928 3.649179 2.548088 6.703195 43 H 6.631089 5.175624 4.582820 5.225084 5.926550 44 H 11.093456 6.855923 4.776514 5.183204 7.044358 45 H 4.584413 6.847277 5.922262 7.009759 6.633282 46 H 4.601479 5.550368 4.326325 5.843815 3.811778 47 H 2.671109 8.960848 7.679334 9.041086 8.128090 48 H 2.673002 8.033470 6.550645 8.193954 6.060839 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968044 4.812841 0.000000 39 H 3.090801 4.641435 2.413450 0.000000 40 H 5.004391 6.210147 6.009138 4.953679 0.000000 41 H 4.483353 6.254673 4.749605 2.504938 4.301250 42 H 6.199532 7.012995 4.499667 5.237222 4.204089 43 H 6.850910 5.680139 6.555624 8.257516 9.355005 44 H 7.085541 8.241592 3.658947 4.495534 6.698031 45 H 7.966147 6.713269 7.401883 9.220410 11.195451 46 H 5.504483 4.984664 4.192087 5.839707 9.393573 47 H 9.695152 8.521307 8.735850 10.632250 13.276070 48 H 7.813709 7.251157 6.270351 7.896643 11.817911 41 42 43 44 45 41 H 0.000000 42 H 6.003681 0.000000 43 H 10.426752 7.554464 0.000000 44 H 5.441007 4.163721 9.271370 0.000000 45 H 11.588568 9.308055 2.291568 10.231723 0.000000 46 H 8.329002 7.866821 4.771076 7.348427 4.296628 47 H 13.103846 11.201903 4.726095 11.404336 2.462559 48 H 10.348266 10.060823 6.330363 8.927325 4.962018 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3649793626 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3106354495 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2428. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2428. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 809 242. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000312 -0.000000820 -0.000000616 2 9 0.000000231 -0.000000270 0.000000277 3 9 -0.000000290 0.000000898 0.000000895 4 8 -0.000000116 0.000000354 0.000000246 5 7 0.000000141 -0.000000089 0.000001092 6 7 -0.000000083 -0.000000177 -0.000000571 7 7 0.000000334 0.000000270 0.000000896 8 7 0.000000516 -0.000000100 0.000001724 9 7 -0.000000202 -0.000000125 -0.000001092 10 6 -0.000000021 0.000000049 0.000000161 11 6 -0.000000116 0.000000048 -0.000000310 12 6 0.000000279 -0.000000286 0.000000465 13 6 -0.000000127 0.000000372 0.000000312 14 6 -0.000000297 0.000000283 -0.000000624 15 6 0.000000126 -0.000000308 -0.000000436 16 6 0.000000036 0.000000123 0.000000461 17 6 -0.000000270 0.000000729 0.000000563 18 6 -0.000000001 -0.000000519 -0.000000777 19 6 0.000000043 0.000000305 0.000000680 20 6 -0.000000332 0.000000940 0.000000683 21 6 0.000000246 -0.000000017 0.000001198 22 6 0.000000319 -0.000000905 -0.000000634 23 6 -0.000000269 0.000000729 0.000000629 24 6 0.000000108 -0.000000448 -0.000000747 25 6 -0.000000008 0.000000337 0.000001590 26 6 0.000000281 -0.000000695 -0.000000980 27 6 -0.000000124 -0.000000047 -0.000000778 28 6 0.000000083 -0.000000609 -0.000001177 29 6 -0.000000021 0.000000014 -0.000000668 30 6 -0.000000001 -0.000000246 -0.000000992 31 6 -0.000000336 -0.000000266 -0.000000927 32 1 0.000000045 -0.000000207 -0.000000321 33 1 0.000000309 -0.000000320 0.000000374 34 1 0.000000350 -0.000000452 0.000000397 35 1 -0.000000419 0.000000466 -0.000000568 36 1 -0.000000389 0.000000507 -0.000000461 37 1 -0.000000341 0.000000194 -0.000000920 38 1 -0.000000152 0.000000459 0.000000505 39 1 -0.000000401 0.000000907 0.000000471 40 1 0.000000056 0.000000135 0.000000627 41 1 -0.000000521 0.000001256 0.000000770 42 1 0.000000569 -0.000000365 0.000001122 43 1 0.000000456 -0.000001183 -0.000000804 44 1 0.000000168 0.000000508 0.000001717 45 1 0.000000281 -0.000000988 -0.000001108 46 1 -0.000000240 0.000000144 -0.000000477 47 1 0.000000141 -0.000000864 -0.000001255 48 1 -0.000000350 0.000000280 -0.000000609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001724 RMS 0.000000591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000045 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 88 DE= 3.46D-11 DEPred=-5.46D-12 R=-6.32D+00 Trust test=-6.32D+00 RLast= 8.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00109 0.00332 0.00370 0.00479 0.00547 Eigenvalues --- 0.00834 0.01008 0.01352 0.01423 0.01523 Eigenvalues --- 0.01814 0.01864 0.01914 0.02049 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02164 0.02172 Eigenvalues --- 0.02177 0.02196 0.02201 0.02214 0.02223 Eigenvalues --- 0.02242 0.02244 0.02255 0.02265 0.02443 Eigenvalues --- 0.02484 0.02506 0.02631 0.02815 0.04006 Eigenvalues --- 0.04783 0.04992 0.05090 0.05520 0.05651 Eigenvalues --- 0.05694 0.05702 0.05963 0.06605 0.06746 Eigenvalues --- 0.07464 0.08017 0.08346 0.09215 0.12521 Eigenvalues --- 0.14620 0.15232 0.15858 0.15946 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16008 0.16015 Eigenvalues --- 0.16020 0.16090 0.16240 0.16644 0.17086 Eigenvalues --- 0.17438 0.19572 0.20398 0.21851 0.22274 Eigenvalues --- 0.22691 0.22866 0.23407 0.23909 0.24090 Eigenvalues --- 0.24608 0.24732 0.24843 0.24998 0.25055 Eigenvalues --- 0.25195 0.25735 0.25872 0.26480 0.27408 Eigenvalues --- 0.28277 0.29102 0.29601 0.31723 0.32004 Eigenvalues --- 0.32882 0.33571 0.34242 0.34428 0.34454 Eigenvalues --- 0.34479 0.34645 0.34768 0.35088 0.35332 Eigenvalues --- 0.35352 0.35379 0.35445 0.35486 0.35545 Eigenvalues --- 0.35694 0.35901 0.35988 0.36082 0.36218 Eigenvalues --- 0.37226 0.41159 0.41879 0.42351 0.42837 Eigenvalues --- 0.42953 0.44778 0.45064 0.45393 0.46081 Eigenvalues --- 0.46503 0.46680 0.47043 0.47472 0.47764 Eigenvalues --- 0.48708 0.49175 0.49736 0.50279 0.52618 Eigenvalues --- 0.52858 0.54013 0.55286 0.56326 0.60723 Eigenvalues --- 0.64577 0.66293 1.26328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-3.33193540D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.30130 0.69870 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 -0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 -0.00000 0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 -0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 0.00000 -0.00000 0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 -0.00000 0.00000 -0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 -0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 -0.00000 0.00000 0.00000 2.53587 R10 2.44935 -0.00000 -0.00000 0.00000 -0.00000 2.44935 R11 2.59875 0.00000 0.00000 -0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 -0.00000 0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 -0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 -0.00000 0.00000 2.92833 R18 2.89452 -0.00000 -0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 -0.00000 -0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 0.00000 0.00000 -0.00000 0.00000 2.06479 R23 2.05781 -0.00000 -0.00000 0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 -0.00000 -0.00000 0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 -0.00000 0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 -0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 -0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 -0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 -0.00000 -0.00000 0.00000 0.00000 2.04929 R32 2.59495 0.00000 0.00000 -0.00000 0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 -0.00000 0.00000 2.62466 R35 2.04808 0.00000 0.00000 -0.00000 0.00000 2.04808 R36 2.62288 -0.00000 -0.00000 -0.00000 -0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 -0.00000 0.00000 -0.00000 2.04242 R39 2.04294 0.00000 -0.00000 0.00000 -0.00000 2.04294 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 -0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 -0.00000 -0.00000 0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 -0.00000 0.00000 2.61995 R46 2.05021 0.00000 -0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 -0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 -0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 -0.00000 -0.00000 0.00000 -0.00000 1.86151 A3 2.09059 0.00000 0.00000 0.00000 0.00000 2.09060 A4 1.91176 0.00000 0.00000 -0.00000 0.00000 1.91176 A5 2.26832 -0.00000 -0.00000 0.00000 -0.00000 2.26832 A6 1.95702 -0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 -0.00000 -0.00000 0.00000 -0.00000 1.78985 A8 1.78952 0.00000 0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 0.00000 0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 0.00000 -0.00000 0.00000 -0.00000 1.90030 A11 1.93689 -0.00000 0.00000 0.00000 0.00000 1.93689 A12 1.92264 -0.00000 -0.00000 0.00000 -0.00000 1.92264 A13 1.90726 0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 0.00000 0.00000 -0.00000 0.00000 1.91757 A15 1.93940 0.00000 0.00000 -0.00000 0.00000 1.93940 A16 1.94453 -0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 -0.00000 -0.00000 0.00000 -0.00000 1.85756 A18 1.92505 0.00000 -0.00000 0.00000 -0.00000 1.92505 A19 1.91038 -0.00000 -0.00000 -0.00000 -0.00000 1.91038 A20 1.88471 0.00000 -0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 0.00000 0.00000 -0.00000 0.00000 1.91835 A22 1.90272 -0.00000 0.00000 -0.00000 0.00000 1.90272 A23 1.88349 -0.00000 -0.00000 0.00000 -0.00000 1.88349 A24 1.89623 -0.00000 -0.00000 0.00000 -0.00000 1.89623 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90749 0.00000 -0.00000 0.00000 0.00000 1.90749 A27 2.14424 -0.00000 -0.00000 -0.00000 -0.00000 2.14424 A28 2.10457 -0.00000 0.00000 0.00000 0.00000 2.10457 A29 2.03435 0.00000 0.00000 0.00000 0.00000 2.03435 A30 1.91942 0.00000 0.00000 0.00000 0.00000 1.91942 A31 1.92874 -0.00000 -0.00000 -0.00000 -0.00000 1.92874 A32 1.92369 -0.00000 -0.00000 -0.00000 -0.00000 1.92369 A33 1.89949 -0.00000 -0.00000 0.00000 -0.00000 1.89949 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 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-3.13818 D115 3.13963 0.00000 -0.00000 -0.00000 -0.00000 3.13963 D116 0.00008 0.00000 -0.00000 -0.00000 -0.00000 0.00007 D117 -0.00189 0.00000 0.00000 -0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 -0.00000 0.00000 -3.14053 D119 3.13304 0.00000 0.00000 0.00000 0.00000 3.13304 D120 -0.00560 0.00000 0.00000 -0.00000 0.00000 -0.00560 D121 0.00336 0.00000 -0.00000 0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 -0.00000 0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 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 0.000017 0.000004 NO Predicted change in Energy=-1.529762D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664389 2.622769 2 9 0 -3.555854 -0.969134 1.768336 3 9 0 -6.961811 -0.892986 -1.449289 4 8 0 -0.770954 0.251595 -1.224662 5 7 0 -2.109164 1.983783 0.749145 6 7 0 1.548944 -1.080075 0.259550 7 7 0 -1.832920 2.689718 -0.368492 8 7 0 -3.694814 3.487535 0.625653 9 7 0 8.590533 0.979991 -1.725807 10 6 0 -1.492861 -0.226083 -0.115076 11 6 0 -0.877928 -1.596627 0.293742 12 6 0 -1.355130 0.789130 1.047530 13 6 0 -2.971501 -0.419449 -0.464914 14 6 0 -0.803466 -2.546280 -0.903096 15 6 0 0.481907 -1.425984 0.908979 16 6 0 -3.932428 -0.776908 0.480844 17 6 0 -3.422347 -0.231626 -1.772448 18 6 0 2.645811 -0.977207 1.082636 19 6 0 -5.275403 -0.941797 0.182406 20 6 0 -4.759810 -0.387370 -2.124196 21 6 0 -3.227286 2.461610 1.316812 22 6 0 2.399120 -1.256203 2.404361 23 6 0 -5.667103 -0.739845 -1.134732 24 6 0 3.931035 -0.573823 0.499592 25 6 0 -2.812046 3.580255 -0.395611 26 6 0 5.129829 -0.655465 1.223757 27 6 0 3.964127 -0.089737 -0.816945 28 6 0 6.329467 -0.255667 0.656731 29 6 0 5.158990 0.311281 -1.394564 30 6 0 6.349583 0.232043 -0.658457 31 6 0 7.584883 0.644217 -1.247514 32 1 0 -1.542632 -2.019850 1.054484 33 1 0 -0.300453 1.052195 1.158491 34 1 0 -1.726037 0.385126 1.988281 35 1 0 -0.126062 -2.143094 -1.657138 36 1 0 -1.792345 -2.676703 -1.350652 37 1 0 -0.432890 -3.524754 -0.586514 38 1 0 -0.969628 1.204764 -1.298562 39 1 0 -2.689632 0.037795 -2.525142 40 1 0 -5.988799 -1.215301 0.951089 41 1 0 -5.101275 -0.239681 -3.142958 42 1 0 -3.649760 2.040205 2.217963 43 1 0 3.081134 -1.233106 3.242842 44 1 0 -2.880760 4.322624 -1.178473 45 1 0 5.131364 -1.047011 2.236282 46 1 0 3.035148 -0.032116 -1.374380 47 1 0 7.254502 -0.322862 1.220366 48 1 0 5.179384 0.688081 -2.412241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443493 0.000000 3 F 8.753987 4.686091 0.000000 4 O 4.558924 4.266601 6.299780 0.000000 5 N 4.998835 3.442583 6.054510 2.947405 0.000000 6 N 2.562469 5.324257 8.682631 3.059111 4.796737 7 N 5.879784 4.574028 6.348969 2.793786 1.350469 8 N 7.090676 4.602926 5.845307 4.737502 2.188791 9 N 9.348452 12.788387 15.667160 9.403145 11.027987 10 C 3.819708 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367645 2.394352 3.813486 12 C 3.595584 2.907617 6.363842 2.406878 1.443882 13 C 4.992524 2.372978 4.137125 2.422793 2.827205 14 C 3.952139 4.147237 6.399759 2.816481 4.995620 15 C 1.750776 4.153399 7.826523 2.989374 4.285523 16 C 5.224041 1.355136 3.593891 3.736507 3.319291 17 C 6.226582 3.619240 3.615195 2.750174 3.604292 18 C 2.538183 6.239462 9.936001 4.302076 5.611458 19 C 6.539888 2.339395 2.347080 4.867657 4.348020 20 C 7.383137 4.115795 2.357955 4.138648 4.572131 21 C 5.877049 3.475893 5.731606 4.168552 1.341924 22 C 1.713894 5.995719 10.129638 5.049024 5.793261 23 C 7.492605 3.596909 1.341143 4.996330 4.860666 24 C 3.977812 7.603912 11.070415 5.075733 6.564117 25 C 7.021217 5.092431 6.191984 3.991662 2.086440 26 C 4.708228 8.708389 12.385852 6.452655 7.719709 27 C 4.964739 8.000446 10.973659 4.764844 6.605830 28 C 6.082118 9.973178 13.472177 7.362944 8.731218 29 C 6.284174 9.359055 12.180602 5.932678 7.760079 30 C 6.762409 10.268877 13.382239 7.143040 8.752162 31 C 8.187733 11.653938 14.629081 8.365087 9.987774 32 H 2.799489 2.380473 6.075048 3.308996 4.055030 33 H 3.259625 3.880118 7.413362 2.557685 2.075297 34 H 3.275449 2.287056 6.392479 3.354552 2.058627 35 H 4.394585 4.987537 6.952225 2.517431 5.172428 36 H 4.823998 3.969111 5.469438 3.103876 5.121490 37 H 3.893220 4.672196 7.092065 3.844780 5.910826 38 H 5.153866 4.562923 6.350554 0.976455 2.469518 39 H 6.420448 4.494241 4.502813 2.327721 3.852891 40 H 6.956524 2.578315 2.610068 5.840512 5.032543 41 H 8.336567 5.200119 2.599406 4.761606 5.389340 42 H 5.765101 3.044192 5.746479 4.830975 2.129329 43 H 2.451460 6.803929 11.090199 6.082887 6.595914 44 H 7.966709 6.094435 6.628039 4.585487 3.127499 45 H 4.442547 8.700160 12.643260 6.964328 7.988900 46 H 4.885519 7.361791 10.034236 3.819597 5.919219 47 H 6.788877 10.843511 14.476037 8.409287 9.655097 48 H 7.107345 9.824865 12.281517 6.083370 8.049605 6 7 8 9 10 6 N 0.000000 7 N 5.103213 0.000000 8 N 6.963770 2.256432 0.000000 9 N 7.600624 10.649593 12.757229 0.000000 10 C 3.181545 2.946482 4.380438 10.282213 0.000000 11 C 2.481472 4.441095 5.821831 10.018448 1.556813 12 C 3.542385 2.417774 3.596316 10.326860 1.549607 13 C 4.625549 3.312489 4.120320 11.714474 1.531716 14 C 3.005884 5.362952 6.863227 10.067704 2.545497 15 C 1.296140 4.891764 6.455071 8.858929 2.527481 16 C 5.494208 4.140870 4.273512 12.836687 2.570995 17 C 5.437152 3.609934 4.433654 12.073917 2.543586 18 C 1.375197 5.967506 7.768286 6.859861 4.373477 19 C 6.826184 5.034092 4.723739 14.127941 3.861135 20 C 6.779562 4.595395 4.869371 13.426096 3.838689 21 C 6.039347 2.199213 1.322424 12.292826 3.504601 22 C 2.313879 6.416320 7.924827 7.771258 4.749340 23 C 7.357386 5.200961 4.985942 14.373148 4.327580 24 C 2.447093 6.680377 8.640838 5.392371 5.469679 25 C 6.416085 1.323813 1.353091 11.770710 4.038212 26 C 3.732656 7.887038 9.767113 4.832299 6.770293 27 C 2.823600 6.444551 8.575392 4.834664 5.503629 28 C 4.867319 8.737902 10.700409 3.509382 7.860368 29 C 4.207659 7.456312 9.620796 3.511748 6.795070 30 C 5.060684 8.548543 10.636591 2.592396 7.874584 31 C 6.455771 9.677384 11.782392 1.163117 9.189411 32 H 3.327603 4.928403 5.928496 10.927492 2.141950 33 H 2.962253 2.713229 4.211471 9.347407 2.162824 34 H 3.982566 3.298021 3.918900 10.980889 2.202739 35 H 2.758505 5.284889 7.046354 9.259450 2.814432 36 H 4.038092 5.455709 6.747073 11.014368 2.760775 37 H 3.258826 6.373953 7.828262 10.149526 3.496716 38 H 3.740509 1.953303 4.042312 9.572342 1.929180 39 H 5.193233 3.523889 4.778976 11.347633 2.703758 40 H 7.570607 5.853358 5.242608 14.984725 4.725327 41 H 7.517230 5.192417 5.483858 13.818883 4.710510 42 H 6.371660 3.226844 2.152265 12.903571 3.902736 43 H 3.357239 7.251083 8.663001 7.742012 5.762911 44 H 7.132976 2.102480 2.148238 11.960908 4.873173 45 H 4.091735 8.321612 10.052743 5.636731 7.076946 46 H 2.444738 5.667299 7.853691 5.657752 4.703864 47 H 5.835231 9.704707 11.608632 3.487455 8.849245 48 H 4.841997 7.573366 9.788623 3.491752 7.115583 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482293 17 C 3.550555 3.642472 1.395775 3.601657 4.884644 18 C 3.663710 4.373638 5.853221 4.278158 2.216762 19 C 4.447357 4.371851 2.449456 4.873489 5.823140 20 C 4.730511 4.799567 2.439733 4.669543 6.144467 21 C 4.799525 2.524810 3.397127 5.990146 5.388676 22 C 3.912754 4.485396 6.146256 4.781227 2.437355 23 C 5.070583 5.068841 2.795994 5.193441 6.515971 24 C 4.920836 5.486476 6.971306 5.317295 3.576347 25 C 5.569213 3.463472 4.003481 6.467331 6.133067 26 C 6.151736 6.646247 8.278819 6.580477 4.721859 27 C 5.191324 5.704662 6.952379 5.363951 4.109772 28 C 7.340060 7.765138 9.369788 7.652366 5.968855 29 C 6.552471 6.973230 8.216027 6.630089 5.495408 30 C 7.515826 7.910963 9.345828 7.677567 6.295675 31 C 8.889096 9.231038 10.638660 8.981219 7.706391 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177582 2.610692 34 H 2.741915 1.088946 2.866476 4.219519 3.052873 35 H 2.160986 4.174180 3.533960 1.090877 2.732916 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709342 3.775491 3.728408 39 H 3.728232 3.887079 2.129099 3.586934 4.898418 40 H 5.167061 5.049547 3.426738 5.665437 6.474272 41 H 5.611495 5.714214 3.426394 5.367359 6.999817 42 H 4.961071 2.863639 3.702399 6.235242 5.549647 43 H 4.950102 5.346894 7.144500 5.831239 3.498585 44 H 6.419992 4.446146 4.796317 7.181422 6.979361 45 H 6.339332 6.845374 8.564269 6.879368 4.850031 46 H 4.532383 5.080811 6.087445 4.612818 3.698058 47 H 8.283570 8.682866 10.364392 8.624588 6.868906 48 H 7.016643 7.394600 8.453144 6.966571 6.129116 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608744 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418197 4.103060 6.809813 4.130961 4.722908 22 C 6.634617 7.237746 1.373191 7.995888 8.515455 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866107 7.703992 1.467808 9.219246 9.080188 25 C 4.583481 4.098608 7.262498 5.181813 4.745929 26 C 9.093468 9.071747 2.508740 10.461130 10.444406 27 C 8.031939 7.449370 2.476685 9.332396 8.826357 28 C 10.276630 10.049844 3.777743 11.634808 11.433415 29 C 9.346400 8.606793 3.756700 10.627022 9.970109 30 C 10.394024 9.846145 4.267508 11.714318 11.222775 31 C 11.732658 11.054491 5.696758 13.036374 12.418703 32 H 2.754105 3.837007 4.316358 3.981997 4.808247 33 H 4.122629 4.470439 3.578365 5.447832 5.721386 34 H 2.913906 4.171443 4.667890 4.197607 5.168462 35 H 4.574478 3.812152 4.068038 5.598459 4.977181 36 H 3.397580 2.968707 5.339139 4.182326 3.826913 37 H 4.575661 4.603041 4.330642 5.541916 5.561464 38 H 3.983905 2.881599 4.847937 5.033953 4.193095 39 H 3.353242 1.084438 6.520217 3.869964 2.151084 40 H 2.154526 3.869361 8.638893 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321688 4.597424 7.073044 3.959614 5.097026 43 H 7.551609 8.273534 2.218441 8.904091 9.539432 44 H 5.464849 4.624642 7.983972 5.941417 5.158418 45 H 9.236170 9.481600 2.741121 10.608028 10.829784 46 H 7.248702 6.472828 2.661148 8.503902 7.838992 47 H 11.220537 11.088749 4.656949 12.588048 12.471325 48 H 9.671673 8.674386 4.626699 10.894552 10.001358 21 22 23 24 25 21 C 0.000000 22 C 6.830910 0.000000 23 C 4.712971 8.823591 0.000000 24 C 7.818136 2.537824 9.737702 0.000000 25 C 2.087147 7.641167 5.230766 7.970376 0.000000 26 C 8.919987 3.035043 11.051847 1.402920 9.145330 27 C 7.923302 3.766524 9.658376 1.403105 7.717700 28 C 9.957451 4.416210 12.139253 2.424540 9.969403 29 C 9.072216 4.950326 10.880105 2.424689 8.673034 30 C 10.029410 5.215543 12.065328 2.799978 9.757821 31 C 11.259737 6.621173 13.324545 4.229256 10.837075 32 H 4.794826 4.235886 4.841730 5.688578 5.922446 33 H 3.252363 3.764118 6.105016 4.580783 3.887727 34 H 2.648849 4.459149 5.152744 5.927752 4.131731 35 H 6.298037 4.864041 5.739787 4.855320 6.446913 36 H 5.964619 5.803992 4.337256 6.372016 6.411039 37 H 6.875162 4.702333 5.954263 5.378798 7.495197 38 H 3.676529 5.578213 5.086710 5.514819 3.138915 39 H 4.574338 7.202071 3.376877 7.304541 4.135084 40 H 4.612958 8.512981 2.163377 9.950801 5.907852 41 H 5.540610 9.384135 2.145529 9.744868 5.232629 42 H 1.080805 6.891299 4.799887 8.200877 3.147107 43 H 7.560203 1.081076 9.794800 2.946592 8.434237 44 H 3.132076 8.475680 5.778773 8.555212 1.081067 45 H 9.111688 2.745391 11.316580 2.163512 9.562228 46 H 7.258048 4.022662 8.734271 2.146586 6.942398 47 H 10.845758 5.084064 13.141090 3.409975 10.917010 48 H 9.366074 5.891500 11.014413 3.410213 8.734669 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812630 6.127967 8.077158 7.506247 8.384047 33 H 5.692830 4.836631 6.776290 6.072278 6.942401 34 H 6.976405 6.361820 8.189920 7.671551 8.499665 35 H 6.175515 4.653155 7.112681 5.833068 6.969406 36 H 7.656989 6.333578 8.709468 7.566442 8.673577 37 H 6.515653 5.584461 7.613282 6.829146 7.753750 38 H 6.857544 5.123439 7.696286 6.194150 7.411259 39 H 8.699357 6.870714 9.568416 7.934348 9.231991 40 H 11.136051 10.171213 12.359095 11.493726 12.526816 41 H 11.131781 9.360253 12.045736 10.422739 11.726782 42 H 9.237763 8.468683 10.358255 9.676446 10.560781 43 H 2.933858 4.309158 4.265563 5.311135 5.296183 44 H 9.732503 8.151817 10.447823 8.987500 10.109525 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254322 3.315311 0.000000 34 H 9.860564 2.586411 1.779276 0.000000 35 H 8.209481 3.061822 4.262400 4.716026 0.000000 36 H 9.948445 2.505693 4.735634 4.530747 1.776280 37 H 9.061012 2.487798 4.900107 4.856847 1.774644 38 H 8.573008 4.032778 2.551115 3.470922 3.471071 39 H 10.371390 4.285235 4.506256 4.628190 3.475859 40 H 13.875752 4.519557 6.127139 4.669932 6.483466 41 H 12.857395 5.783724 6.574139 6.173510 5.530225 42 H 11.839574 4.719928 3.649178 2.548087 6.703196 43 H 6.631093 5.175624 4.582821 5.225083 5.926549 44 H 11.093472 6.855922 4.776515 5.183204 7.044359 45 H 4.584413 6.847282 5.922240 7.009741 6.633298 46 H 4.601479 5.550363 4.326361 5.843840 3.811750 47 H 2.671109 8.960850 7.679320 9.041074 8.128099 48 H 2.673002 8.033466 6.550674 8.193975 6.060817 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812841 0.000000 39 H 3.090800 4.641435 2.413448 0.000000 40 H 5.004391 6.210146 6.009137 4.953679 0.000000 41 H 4.483353 6.254673 4.749603 2.504938 4.301250 42 H 6.199534 7.012996 4.499669 5.237226 4.204092 43 H 6.850909 5.680139 6.555626 8.257516 9.355005 44 H 7.085540 8.241591 3.658948 4.495533 6.698026 45 H 7.966162 6.713294 7.401872 9.220408 11.195448 46 H 5.504461 4.984631 4.192117 5.839713 9.393580 47 H 9.695161 8.521322 8.735843 10.632248 13.276067 48 H 7.813690 7.251130 6.270374 7.896647 11.817917 41 42 43 44 45 41 H 0.000000 42 H 6.003686 0.000000 43 H 10.426752 7.554460 0.000000 44 H 5.441004 4.163721 9.271372 0.000000 45 H 11.588568 9.308027 2.291558 10.231698 0.000000 46 H 8.329006 7.866857 4.771083 7.348476 4.296628 47 H 13.103845 11.201884 4.726093 11.404320 2.462558 48 H 10.348268 10.060856 6.330370 8.927375 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864659 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3648460538 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3105021517 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1332. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1298 813. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1332 231. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000331 -0.000000819 -0.000000601 2 9 0.000000232 -0.000000269 0.000000311 3 9 -0.000000273 0.000000902 0.000000887 4 8 -0.000000182 0.000000410 0.000000207 5 7 0.000000348 -0.000000038 0.000000795 6 7 0.000000029 -0.000000188 -0.000000563 7 7 0.000000062 0.000000210 0.000001185 8 7 0.000000284 0.000000173 0.000001575 9 7 -0.000000156 -0.000000111 -0.000001112 10 6 -0.000000012 0.000000146 0.000000212 11 6 -0.000000045 -0.000000035 -0.000000307 12 6 0.000000214 -0.000000172 0.000000472 13 6 -0.000000073 0.000000321 0.000000387 14 6 -0.000000317 0.000000300 -0.000000587 15 6 -0.000000010 -0.000000327 -0.000000429 16 6 0.000000007 0.000000120 0.000000438 17 6 -0.000000297 0.000000746 0.000000483 18 6 0.000000173 -0.000000515 -0.000000640 19 6 -0.000000027 0.000000314 0.000000576 20 6 -0.000000382 0.000000933 0.000000680 21 6 0.000000456 -0.000000261 0.000001300 22 6 0.000000307 -0.000000863 -0.000000782 23 6 -0.000000223 0.000000715 0.000000735 24 6 0.000000009 -0.000000435 -0.000000814 25 6 0.000000306 0.000000236 0.000001476 26 6 0.000000130 -0.000000743 -0.000001003 27 6 -0.000000110 -0.000000061 -0.000000623 28 6 0.000000118 -0.000000653 -0.000001090 29 6 -0.000000213 0.000000023 -0.000000716 30 6 -0.000000052 -0.000000259 -0.000000973 31 6 -0.000000215 -0.000000219 -0.000000989 32 1 0.000000040 -0.000000209 -0.000000318 33 1 0.000000256 -0.000000336 0.000000368 34 1 0.000000363 -0.000000467 0.000000407 35 1 -0.000000406 0.000000476 -0.000000585 36 1 -0.000000402 0.000000504 -0.000000467 37 1 -0.000000334 0.000000185 -0.000000929 38 1 -0.000000106 0.000000418 0.000000519 39 1 -0.000000389 0.000000905 0.000000460 40 1 0.000000083 0.000000141 0.000000633 41 1 -0.000000510 0.000001256 0.000000773 42 1 0.000000486 -0.000000402 0.000001234 43 1 0.000000436 -0.000001167 -0.000000851 44 1 0.000000115 0.000000542 0.000001728 45 1 0.000000304 -0.000001033 -0.000001119 46 1 -0.000000205 0.000000177 -0.000000479 47 1 0.000000187 -0.000000893 -0.000001249 48 1 -0.000000333 0.000000322 -0.000000615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001728 RMS 0.000000589 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 0.000000020 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 89 DE= -5.59D-11 DEPred=-1.53D-11 R= 3.66D+00 Trust test= 3.66D+00 RLast= 5.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00142 0.00310 0.00369 0.00462 0.00547 Eigenvalues --- 0.00838 0.01009 0.01320 0.01416 0.01523 Eigenvalues --- 0.01813 0.01864 0.01914 0.02049 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02163 0.02173 Eigenvalues --- 0.02177 0.02196 0.02201 0.02214 0.02223 Eigenvalues --- 0.02242 0.02244 0.02255 0.02264 0.02442 Eigenvalues --- 0.02478 0.02507 0.02619 0.02817 0.04004 Eigenvalues --- 0.04769 0.04990 0.05077 0.05498 0.05649 Eigenvalues --- 0.05687 0.05701 0.05943 0.06594 0.06750 Eigenvalues --- 0.07452 0.08024 0.08335 0.09213 0.12510 Eigenvalues --- 0.14617 0.15160 0.15840 0.15938 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16008 0.16015 Eigenvalues --- 0.16017 0.16090 0.16237 0.16642 0.17087 Eigenvalues --- 0.17419 0.19576 0.20375 0.21842 0.22257 Eigenvalues --- 0.22689 0.22832 0.23397 0.23879 0.24064 Eigenvalues --- 0.24601 0.24695 0.24842 0.24998 0.25041 Eigenvalues --- 0.25182 0.25741 0.25870 0.26477 0.27404 Eigenvalues --- 0.28279 0.29077 0.29603 0.31692 0.31960 Eigenvalues --- 0.32877 0.33536 0.34246 0.34427 0.34455 Eigenvalues --- 0.34480 0.34646 0.34758 0.35081 0.35331 Eigenvalues --- 0.35350 0.35377 0.35444 0.35482 0.35545 Eigenvalues --- 0.35695 0.35900 0.35983 0.36101 0.36221 Eigenvalues --- 0.37246 0.41129 0.41872 0.42341 0.42790 Eigenvalues --- 0.42939 0.44775 0.45023 0.45377 0.46063 Eigenvalues --- 0.46502 0.46686 0.47052 0.47473 0.47773 Eigenvalues --- 0.48685 0.49199 0.49716 0.50272 0.52628 Eigenvalues --- 0.52876 0.54004 0.55205 0.56331 0.60714 Eigenvalues --- 0.64596 0.66131 1.26273 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-5.92694004D-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= 1.41509760D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 -0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 -0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 -0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 0.00000 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D120 -0.00560 -0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 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 0.000022 0.000004 NO Predicted change in Energy=-4.394258D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664387 2.622774 2 9 0 -3.555854 -0.969127 1.768340 3 9 0 -6.961812 -0.892989 -1.449284 4 8 0 -0.770954 0.251587 -1.224665 5 7 0 -2.109160 1.983785 0.749135 6 7 0 1.548943 -1.080076 0.259552 7 7 0 -1.832913 2.689716 -0.368503 8 7 0 -3.694809 3.487538 0.625634 9 7 0 8.590528 0.980006 -1.725802 10 6 0 -1.492861 -0.226086 -0.115076 11 6 0 -0.877929 -1.596629 0.293748 12 6 0 -1.355129 0.789133 1.047525 13 6 0 -2.971501 -0.419452 -0.464912 14 6 0 -0.803469 -2.546286 -0.903087 15 6 0 0.481907 -1.425984 0.908983 16 6 0 -3.932428 -0.776906 0.480847 17 6 0 -3.422347 -0.231633 -1.772447 18 6 0 2.645810 -0.977208 1.082637 19 6 0 -5.275403 -0.941795 0.182411 20 6 0 -4.759811 -0.387378 -2.124194 21 6 0 -3.227283 2.461615 1.316798 22 6 0 2.399121 -1.256202 2.404364 23 6 0 -5.667104 -0.739848 -1.134728 24 6 0 3.931034 -0.573823 0.499593 25 6 0 -2.812038 3.580254 -0.395628 26 6 0 5.129833 -0.655503 1.223743 27 6 0 3.964119 -0.089697 -0.816929 28 6 0 6.329471 -0.255702 0.656719 29 6 0 5.158981 0.311325 -1.394548 30 6 0 6.349580 0.232050 -0.658454 31 6 0 7.584879 0.644229 -1.247509 32 1 0 -1.542632 -2.019848 1.054492 33 1 0 -0.300451 1.052196 1.158486 34 1 0 -1.726036 0.385133 1.988278 35 1 0 -0.126065 -2.143104 -1.657131 36 1 0 -1.792348 -2.676711 -1.350642 37 1 0 -0.432893 -3.524759 -0.586501 38 1 0 -0.969625 1.204757 -1.298567 39 1 0 -2.689633 0.037783 -2.525142 40 1 0 -5.988799 -1.215295 0.951096 41 1 0 -5.101277 -0.239693 -3.142956 42 1 0 -3.649760 2.040214 2.217949 43 1 0 3.081136 -1.233099 3.242843 44 1 0 -2.880749 4.322620 -1.178493 45 1 0 5.131373 -1.047083 2.236255 46 1 0 3.035135 -0.032048 -1.374354 47 1 0 7.254511 -0.322926 1.220342 48 1 0 5.179370 0.688156 -2.412213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443494 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558926 4.266601 6.299780 0.000000 5 N 4.998838 3.442585 6.054511 2.947404 0.000000 6 N 2.562470 5.324256 8.682631 3.059110 4.796735 7 N 5.879786 4.574030 6.348974 2.793786 1.350469 8 N 7.090681 4.602928 5.845307 4.737500 2.188791 9 N 9.348450 12.788383 15.667158 9.403142 11.027974 10 C 3.819709 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367645 2.394353 3.813486 12 C 3.595587 2.907618 6.363842 2.406878 1.443882 13 C 4.992525 2.372978 4.137125 2.422793 2.827205 14 C 3.952138 4.147237 6.399759 2.816481 4.995620 15 C 1.750776 4.153399 7.826522 2.989375 4.285523 16 C 5.224042 1.355136 3.593891 3.736507 3.319292 17 C 6.226584 3.619240 3.615195 2.750173 3.604292 18 C 2.538183 6.239462 9.936001 4.302076 5.611457 19 C 6.539889 2.339395 2.347080 4.867657 4.348021 20 C 7.383138 4.115795 2.357955 4.138648 4.572132 21 C 5.877055 3.475894 5.731604 4.168550 1.341924 22 C 1.713894 5.995720 10.129639 5.049025 5.793263 23 C 7.492606 3.596909 1.341143 4.996330 4.860667 24 C 3.977811 7.603911 11.070414 5.075732 6.564112 25 C 7.021220 5.092434 6.191988 3.991660 2.086440 26 C 4.708228 8.708393 12.385853 6.452659 7.719723 27 C 4.964737 8.000438 10.973655 4.764834 6.605801 28 C 6.082118 9.973180 13.472178 7.362947 8.731228 29 C 6.284173 9.359047 12.180599 5.932669 7.760050 30 C 6.762408 10.268874 13.382237 7.143037 8.752152 31 C 8.187731 11.653935 14.629080 8.365085 9.987763 32 H 2.799489 2.380473 6.075048 3.308997 4.055031 33 H 3.259628 3.880118 7.413362 2.557686 2.075297 34 H 3.275454 2.287056 6.392478 3.354552 2.058628 35 H 4.394585 4.987537 6.952224 2.517430 5.172427 36 H 4.823997 3.969111 5.469437 3.103876 5.121490 37 H 3.893218 4.672197 7.092065 3.844780 5.910826 38 H 5.153867 4.562923 6.350556 0.976455 2.469517 39 H 6.420449 4.494241 4.502813 2.327720 3.852891 40 H 6.956525 2.578315 2.610069 5.840512 5.032544 41 H 8.336567 5.200119 2.599406 4.761606 5.389341 42 H 5.765107 3.044190 5.746474 4.830973 2.129330 43 H 2.451460 6.803930 11.090199 6.082887 6.595915 44 H 7.966711 6.094438 6.628045 4.585485 3.127499 45 H 4.442547 8.700168 12.643261 6.964336 7.988930 46 H 4.885517 7.361778 10.034231 3.819578 5.919170 47 H 6.788877 10.843517 14.476039 8.409293 9.655117 48 H 7.107342 9.824854 12.281513 6.083356 8.049563 6 7 8 9 10 6 N 0.000000 7 N 5.103209 0.000000 8 N 6.963767 2.256432 0.000000 9 N 7.600624 10.649577 12.757212 0.000000 10 C 3.181544 2.946482 4.380437 10.282209 0.000000 11 C 2.481472 4.441095 5.821831 10.018448 1.556813 12 C 3.542383 2.417774 3.596316 10.326852 1.549607 13 C 4.625548 3.312492 4.120319 11.714472 1.531715 14 C 3.005885 5.362952 6.863226 10.067709 2.545497 15 C 1.296140 4.891763 6.455071 8.858929 2.527481 16 C 5.494207 4.140873 4.273513 12.836684 2.570995 17 C 5.437151 3.609937 4.433651 12.073915 2.543586 18 C 1.375197 5.967503 7.768285 6.859861 4.373477 19 C 6.826183 5.034096 4.723740 14.127938 3.861135 20 C 6.779562 4.595399 4.869369 13.426094 3.838689 21 C 6.039345 2.199213 1.322424 12.292813 3.504599 22 C 2.313879 6.416320 7.924829 7.771256 4.749341 23 C 7.357385 5.200965 4.985942 14.373146 4.327580 24 C 2.447093 6.680371 8.640834 5.392370 5.469677 25 C 6.416081 1.323813 1.353091 11.770691 4.038212 26 C 3.732653 7.887051 9.767130 4.832299 6.770297 27 C 2.823603 6.444517 8.575358 4.834664 5.503620 28 C 4.867318 8.737910 10.700420 3.509381 7.860371 29 C 4.207662 7.456279 9.620762 3.511748 6.795062 30 C 5.060684 8.548531 10.636579 2.592396 7.874581 31 C 6.455771 9.677369 11.782378 1.163117 9.189408 32 H 3.327603 4.928404 5.928497 10.927493 2.141950 33 H 2.962251 2.713228 4.211471 9.347397 2.162824 34 H 3.982565 3.298021 3.918900 10.980882 2.202739 35 H 2.758506 5.284887 7.046352 9.259456 2.814431 36 H 4.038093 5.455710 6.747072 11.014374 2.760775 37 H 3.258827 6.373953 7.828262 10.149534 3.496716 38 H 3.740506 1.953302 4.042309 9.572334 1.929180 39 H 5.193232 3.523891 4.778972 11.347632 2.703758 40 H 7.570606 5.853362 5.242610 14.984722 4.725327 41 H 7.517229 5.192420 5.483855 13.818882 4.710510 42 H 6.371660 3.226844 2.152265 12.903560 3.902734 43 H 3.357239 7.251081 8.663003 7.742007 5.762911 44 H 7.132972 2.102480 2.148238 11.960887 4.873173 45 H 4.091729 8.321641 10.052779 5.636732 7.076953 46 H 2.444745 5.667242 7.853635 5.657752 4.703848 47 H 5.835229 9.704726 11.608657 3.487455 8.849250 48 H 4.842001 7.573315 9.788570 3.491752 7.115571 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529642 3.903106 3.068515 0.000000 15 C 1.502261 2.881083 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482293 17 C 3.550555 3.642472 1.395775 3.601657 4.884644 18 C 3.663709 4.373637 5.853220 4.278158 2.216762 19 C 4.447357 4.371851 2.449456 4.873489 5.823140 20 C 4.730511 4.799567 2.439733 4.669543 6.144467 21 C 4.799525 2.524810 3.397125 5.990145 5.388676 22 C 3.912754 4.485397 6.146257 4.781226 2.437355 23 C 5.070583 5.068840 2.795994 5.193440 6.515971 24 C 4.920836 5.486473 6.971304 5.317296 3.576346 25 C 5.569213 3.463472 4.003483 6.467330 6.133066 26 C 6.151733 6.646259 8.278822 6.580467 4.721857 27 C 5.191327 5.704641 6.952372 5.363967 4.109773 28 C 7.340058 7.765145 9.369790 7.652359 5.968853 29 C 6.552474 6.973209 8.216021 6.630105 5.495409 30 C 7.515826 7.910957 9.345826 7.677571 6.295675 31 C 8.889097 9.231030 10.638658 8.981224 7.706391 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741916 1.088946 2.866475 4.219519 3.052874 35 H 2.160986 4.174179 3.533959 1.090877 2.732916 36 H 2.169506 4.237268 2.696319 1.093251 3.441287 37 H 2.165775 4.704278 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709344 3.775491 3.728407 39 H 3.728232 3.887079 2.129099 3.586934 4.898418 40 H 5.167060 5.049547 3.426738 5.665437 6.474272 41 H 5.611495 5.714214 3.426394 5.367358 6.999817 42 H 4.961071 2.863639 3.702395 6.235240 5.549648 43 H 4.950102 5.346895 7.144500 5.831239 3.498585 44 H 6.419992 4.446146 4.796320 7.181422 6.979360 45 H 6.339325 6.845398 8.564274 6.879347 4.850026 46 H 4.532389 5.080773 6.087434 4.612848 3.698062 47 H 8.283566 8.682881 10.364397 8.624576 6.868904 48 H 7.016648 7.394570 8.453135 6.966595 6.129119 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785609 7.972282 0.000000 20 C 2.760894 1.391686 8.091655 2.427681 0.000000 21 C 3.418196 4.103056 6.809813 4.130960 4.722905 22 C 6.634617 7.237747 1.373191 7.995889 8.515456 23 C 2.370772 2.388284 8.606834 1.388908 1.387969 24 C 7.866106 7.703991 1.467808 9.219245 9.080187 25 C 4.583484 4.098609 7.262495 5.181817 4.745931 26 C 9.093471 9.071748 2.508740 10.461132 10.444407 27 C 8.031932 7.449365 2.476685 9.332391 8.826353 28 C 10.276632 10.049846 3.777742 11.634810 11.433416 29 C 9.346394 8.606789 3.756700 10.627017 9.970106 30 C 10.394021 9.846144 4.267507 11.714316 11.222774 31 C 11.732655 11.054489 5.696757 13.036372 12.418702 32 H 2.754105 3.837007 4.316357 3.981997 4.808246 33 H 4.122629 4.470439 3.578364 5.447832 5.721386 34 H 2.913906 4.171442 4.667890 4.197606 5.168461 35 H 4.574477 3.812151 4.068038 5.598458 4.977180 36 H 3.397580 2.968707 5.339139 4.182326 3.826913 37 H 4.575661 4.603041 4.330641 5.541916 5.561464 38 H 3.983906 2.881601 4.847935 5.033955 4.193097 39 H 3.353242 1.084438 6.520217 3.869965 2.151084 40 H 2.154526 3.869361 8.638892 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321684 4.597420 7.073045 3.959609 5.097020 43 H 7.551609 8.273534 2.218440 8.904091 9.539432 44 H 5.464852 4.624644 7.983968 5.941422 5.158421 45 H 9.236175 9.481602 2.741120 10.608032 10.829785 46 H 7.248691 6.472820 2.661148 8.503893 7.838986 47 H 11.220541 11.088752 4.656948 12.588051 12.471327 48 H 9.671663 8.674380 4.626699 10.894544 10.001353 21 22 23 24 25 21 C 0.000000 22 C 6.830914 0.000000 23 C 4.712968 8.823592 0.000000 24 C 7.818133 2.537823 9.737701 0.000000 25 C 2.087147 7.641167 5.230770 7.970370 0.000000 26 C 8.920004 3.035044 11.051848 1.402920 9.145344 27 C 7.923272 3.766521 9.658372 1.403105 7.717664 28 C 9.957463 4.416211 12.139254 2.424540 9.969412 29 C 9.072187 4.950323 10.880101 2.424688 8.672998 30 C 10.029401 5.215541 12.065327 2.799977 9.757807 31 C 11.259725 6.621171 13.324543 4.229256 10.837059 32 H 4.794826 4.235886 4.841730 5.688578 5.922447 33 H 3.252364 3.764120 6.105016 4.580779 3.887726 34 H 2.648850 4.459151 5.152743 5.927750 4.131732 35 H 6.298034 4.864041 5.739786 4.855322 6.446911 36 H 5.964617 5.803992 4.337256 6.372017 6.411039 37 H 6.875161 4.702332 5.954263 5.378799 7.495197 38 H 3.676527 5.578213 5.086712 5.514815 3.138913 39 H 4.574334 7.202072 3.376877 7.304540 4.135083 40 H 4.612957 8.512981 2.163377 9.950800 5.907856 41 H 5.540606 9.384136 2.145529 9.744867 5.232630 42 H 1.080805 6.891303 4.799881 8.200876 3.147107 43 H 7.560206 1.081076 9.794801 2.946590 8.434236 44 H 3.132076 8.475680 5.778778 8.555204 1.081067 45 H 9.111723 2.745395 11.316582 2.163512 9.562261 46 H 7.257998 4.022658 8.734264 2.146587 6.942339 47 H 10.845781 5.084065 13.141092 3.409975 10.917032 48 H 9.366029 5.891496 11.014407 3.410213 8.734612 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812627 6.127970 8.077156 7.506250 8.384047 33 H 5.692845 4.836604 6.776299 6.072254 6.942393 34 H 6.976416 6.361802 8.189928 7.671534 8.499659 35 H 6.175505 4.653174 7.112675 5.833086 6.969411 36 H 7.656979 6.333593 8.709462 7.566457 8.673581 37 H 6.515638 5.584484 7.613271 6.829168 7.753756 38 H 6.857551 5.123418 7.696291 6.194130 7.411252 39 H 8.699358 6.870710 9.568417 7.934344 9.231989 40 H 11.136053 10.171207 12.359096 11.493721 12.526813 41 H 11.131782 9.360251 12.045737 10.422737 11.726782 42 H 9.237781 8.468657 10.358268 9.676420 10.560774 43 H 2.933862 4.309151 4.265563 5.311128 5.296179 44 H 9.732517 8.151779 10.447832 8.987460 10.109509 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254313 3.315311 0.000000 34 H 9.860558 2.586412 1.779276 0.000000 35 H 8.209487 3.061822 4.262400 4.716026 0.000000 36 H 9.948450 2.505692 4.735634 4.530747 1.776280 37 H 9.061019 2.487798 4.900107 4.856848 1.774644 38 H 8.573001 4.032778 2.551114 3.470921 3.471071 39 H 10.371389 4.285235 4.506256 4.628189 3.475858 40 H 13.875750 4.519556 6.127139 4.669932 6.483465 41 H 12.857394 5.783724 6.574140 6.173509 5.530224 42 H 11.839565 4.719928 3.649180 2.548088 6.703194 43 H 6.631088 5.175624 4.582821 5.225085 5.926550 44 H 11.093453 6.855923 4.776514 5.183204 7.044357 45 H 4.584413 6.847276 5.922269 7.009765 6.633278 46 H 4.601479 5.550369 4.326315 5.843808 3.811785 47 H 2.671109 8.960847 7.679338 9.041090 8.128087 48 H 2.673001 8.033471 6.550638 8.193948 6.060844 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968044 4.812841 0.000000 39 H 3.090801 4.641434 2.413450 0.000000 40 H 5.004391 6.210147 6.009138 4.953679 0.000000 41 H 4.483353 6.254672 4.749605 2.504938 4.301250 42 H 6.199532 7.012995 4.499666 5.237221 4.204088 43 H 6.850909 5.680139 6.555624 8.257516 9.355006 44 H 7.085541 8.241591 3.658946 4.495533 6.698032 45 H 7.966142 6.713262 7.401887 9.220410 11.195452 46 H 5.504489 4.984673 4.192080 5.839705 9.393571 47 H 9.695149 8.521302 8.735853 10.632251 13.276071 48 H 7.813714 7.251164 6.270345 7.896641 11.817909 41 42 43 44 45 41 H 0.000000 42 H 6.003680 0.000000 43 H 10.426752 7.554465 0.000000 44 H 5.441007 4.163721 9.271370 0.000000 45 H 11.588568 9.308063 2.291570 10.231731 0.000000 46 H 8.329001 7.866812 4.771075 7.348414 4.296628 47 H 13.103846 11.201909 4.726096 11.404342 2.462559 48 H 10.348265 10.060815 6.330361 8.927313 4.962018 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3650311789 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3106872608 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1513 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3112. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1534 427. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000298 -0.000000811 -0.000000616 2 9 0.000000231 -0.000000272 0.000000278 3 9 -0.000000279 0.000000900 0.000000897 4 8 -0.000000109 0.000000365 0.000000242 5 7 0.000000236 -0.000000115 0.000001004 6 7 -0.000000019 -0.000000153 -0.000000524 7 7 0.000000262 0.000000250 0.000000986 8 7 0.000000496 -0.000000006 0.000001643 9 7 -0.000000241 -0.000000138 -0.000001074 10 6 -0.000000007 0.000000055 0.000000173 11 6 -0.000000112 0.000000068 -0.000000313 12 6 0.000000272 -0.000000253 0.000000470 13 6 -0.000000120 0.000000365 0.000000333 14 6 -0.000000298 0.000000269 -0.000000620 15 6 0.000000089 -0.000000341 -0.000000429 16 6 0.000000006 0.000000113 0.000000473 17 6 -0.000000280 0.000000735 0.000000539 18 6 0.000000047 -0.000000503 -0.000000765 19 6 0.000000042 0.000000310 0.000000657 20 6 -0.000000364 0.000000932 0.000000687 21 6 0.000000291 -0.000000059 0.000001208 22 6 0.000000346 -0.000000898 -0.000000720 23 6 -0.000000262 0.000000727 0.000000643 24 6 0.000000056 -0.000000458 -0.000000761 25 6 -0.000000003 0.000000331 0.000001594 26 6 0.000000156 -0.000000704 -0.000001006 27 6 -0.000000157 -0.000000088 -0.000000672 28 6 0.000000066 -0.000000701 -0.000000937 29 6 -0.000000278 0.000000009 -0.000000773 30 6 -0.000000136 -0.000000289 -0.000000934 31 6 0.000000084 -0.000000124 -0.000001124 32 1 0.000000040 -0.000000209 -0.000000315 33 1 0.000000301 -0.000000328 0.000000374 34 1 0.000000347 -0.000000460 0.000000397 35 1 -0.000000414 0.000000471 -0.000000573 36 1 -0.000000395 0.000000505 -0.000000466 37 1 -0.000000340 0.000000190 -0.000000921 38 1 -0.000000150 0.000000455 0.000000504 39 1 -0.000000391 0.000000912 0.000000464 40 1 0.000000061 0.000000136 0.000000624 41 1 -0.000000518 0.000001258 0.000000770 42 1 0.000000542 -0.000000381 0.000001161 43 1 0.000000449 -0.000001186 -0.000000808 44 1 0.000000161 0.000000504 0.000001729 45 1 0.000000301 -0.000000979 -0.000001104 46 1 -0.000000208 0.000000145 -0.000000483 47 1 0.000000208 -0.000000850 -0.000001249 48 1 -0.000000310 0.000000301 -0.000000662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001729 RMS 0.000000589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000042 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 90 DE= 4.50D-11 DEPred=-4.39D-12 R=-1.02D+01 Trust test=-1.02D+01 RLast= 7.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00108 0.00334 0.00370 0.00482 0.00546 Eigenvalues --- 0.00834 0.01008 0.01346 0.01424 0.01524 Eigenvalues --- 0.01814 0.01863 0.01915 0.02049 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02164 0.02172 Eigenvalues --- 0.02177 0.02196 0.02201 0.02214 0.02223 Eigenvalues --- 0.02243 0.02244 0.02255 0.02265 0.02443 Eigenvalues --- 0.02484 0.02506 0.02636 0.02816 0.04006 Eigenvalues --- 0.04784 0.04993 0.05091 0.05520 0.05651 Eigenvalues --- 0.05696 0.05703 0.05967 0.06606 0.06742 Eigenvalues --- 0.07464 0.08018 0.08346 0.09213 0.12522 Eigenvalues --- 0.14624 0.15228 0.15860 0.15946 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16006 0.16016 Eigenvalues --- 0.16022 0.16089 0.16238 0.16644 0.17086 Eigenvalues --- 0.17441 0.19578 0.20405 0.21848 0.22267 Eigenvalues --- 0.22700 0.22857 0.23403 0.23906 0.24098 Eigenvalues --- 0.24604 0.24735 0.24842 0.24998 0.25054 Eigenvalues --- 0.25193 0.25745 0.25872 0.26482 0.27391 Eigenvalues --- 0.28279 0.29098 0.29602 0.31734 0.32005 Eigenvalues --- 0.32879 0.33550 0.34235 0.34430 0.34455 Eigenvalues --- 0.34480 0.34645 0.34770 0.35085 0.35332 Eigenvalues --- 0.35354 0.35378 0.35446 0.35485 0.35545 Eigenvalues --- 0.35696 0.35903 0.35990 0.36102 0.36227 Eigenvalues --- 0.37237 0.41212 0.41938 0.42340 0.42827 Eigenvalues --- 0.42958 0.44767 0.45057 0.45395 0.46022 Eigenvalues --- 0.46499 0.46679 0.47050 0.47473 0.47773 Eigenvalues --- 0.48711 0.49172 0.49742 0.50303 0.52585 Eigenvalues --- 0.52868 0.54013 0.55289 0.56318 0.60681 Eigenvalues --- 0.64580 0.66260 1.26314 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-3.75693237D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.25597 0.74403 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 -0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 0.00000 -0.00000 0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 -0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 -0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 -0.00000 0.00000 -0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 0.00000 0.00000 -0.00000 0.00000 2.72854 R9 2.53587 0.00000 -0.00000 0.00000 0.00000 2.53587 R10 2.44935 -0.00000 -0.00000 0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 -0.00000 0.00000 2.50164 R13 2.49902 -0.00000 -0.00000 0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 -0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 -0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 -0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 -0.00000 0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 0.00000 2.06981 R22 2.06479 0.00000 0.00000 -0.00000 0.00000 2.06479 R23 2.05781 -0.00000 -0.00000 0.00000 -0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 -0.00000 -0.00000 0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 -0.00000 0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 -0.00000 0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 -0.00000 0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 -0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 -0.00000 0.00000 0.00000 2.04929 R32 2.59495 0.00000 0.00000 -0.00000 0.00000 2.59495 R33 2.77375 0.00000 0.00000 -0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 -0.00000 0.00000 2.62466 R35 2.04808 0.00000 0.00000 -0.00000 0.00000 2.04808 R36 2.62288 -0.00000 -0.00000 -0.00000 -0.00000 2.62288 R37 2.04953 0.00000 0.00000 -0.00000 0.00000 2.04954 R38 2.04242 -0.00000 -0.00000 0.00000 -0.00000 2.04242 R39 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 0.00000 0.00000 -0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 -0.00000 0.00000 2.65148 R42 2.04292 -0.00000 -0.00000 0.00000 -0.00000 2.04292 R43 2.61881 0.00000 -0.00000 0.00000 -0.00000 2.61881 R44 2.05148 -0.00000 -0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 -0.00000 0.00000 2.61995 R46 2.05021 -0.00000 -0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 -0.00000 0.00000 0.00000 2.05093 R49 2.64942 0.00000 -0.00000 0.00000 -0.00000 2.64942 R50 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0.00000 0.00318 D80 -3.13574 -0.00000 0.00000 -0.00000 0.00000 -3.13574 D81 0.00111 -0.00000 0.00000 -0.00000 0.00000 0.00111 D82 -3.14126 -0.00000 -0.00000 0.00000 -0.00000 -3.14126 D83 3.13550 0.00000 0.00000 -0.00000 0.00000 3.13550 D84 -0.00688 0.00000 -0.00000 -0.00000 -0.00000 -0.00688 D85 0.00364 0.00000 -0.00000 0.00000 -0.00000 0.00364 D86 -3.12485 -0.00000 -0.00000 -0.00000 -0.00000 -3.12485 D87 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D88 0.00033 -0.00000 -0.00000 -0.00000 -0.00000 0.00033 D89 -2.95858 -0.00000 -0.00003 -0.00000 -0.00003 -2.95861 D90 0.18582 -0.00000 -0.00003 -0.00000 -0.00003 0.18579 D91 0.20003 -0.00000 -0.00003 -0.00000 -0.00003 0.20000 D92 -2.93876 -0.00000 -0.00003 -0.00000 -0.00003 -2.93879 D93 -3.14129 0.00000 0.00000 -0.00000 0.00000 -3.14129 D94 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D95 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13924 -0.00000 -0.00000 0.00000 -0.00000 3.13924 D98 -0.00291 -0.00000 -0.00000 -0.00000 -0.00000 -0.00291 D99 -0.00158 0.00000 -0.00000 -0.00000 -0.00000 -0.00158 D100 3.13945 0.00000 -0.00000 -0.00000 -0.00000 3.13945 D101 -3.12983 0.00000 -0.00000 -0.00000 -0.00000 -3.12983 D102 0.02596 -0.00000 -0.00000 -0.00000 -0.00000 0.02596 D103 0.00896 0.00000 -0.00000 -0.00000 -0.00000 0.00896 D104 -3.11844 -0.00000 -0.00000 -0.00000 -0.00000 -3.11844 D105 3.13140 0.00000 0.00000 -0.00000 0.00000 3.13140 D106 -0.00692 -0.00000 0.00000 0.00000 0.00000 -0.00692 D107 -0.00746 0.00000 0.00000 -0.00000 0.00000 -0.00746 D108 3.13740 -0.00000 0.00000 0.00000 0.00000 3.13740 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13922 -0.00000 -0.00000 0.00000 -0.00000 -3.13922 D111 3.12324 0.00000 0.00000 0.00000 0.00000 3.12324 D112 -0.01164 0.00000 0.00000 0.00000 0.00000 -0.01164 D113 0.00137 -0.00000 -0.00000 0.00000 -0.00000 0.00137 D114 -3.13818 -0.00000 -0.00000 0.00000 -0.00000 -3.13818 D115 3.13963 0.00000 -0.00000 -0.00000 -0.00000 3.13963 D116 0.00008 0.00000 -0.00000 -0.00000 -0.00000 0.00008 D117 -0.00189 0.00000 0.00000 -0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 -0.00000 -0.00000 -3.14053 D119 3.13304 0.00000 0.00000 0.00000 0.00000 3.13304 D120 -0.00560 0.00000 0.00000 -0.00000 0.00000 -0.00560 D121 0.00336 0.00000 -0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 -0.00000 0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.647037D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664390 2.622770 2 9 0 -3.555854 -0.969132 1.768337 3 9 0 -6.961811 -0.892986 -1.449287 4 8 0 -0.770954 0.251593 -1.224663 5 7 0 -2.109163 1.983784 0.749142 6 7 0 1.548944 -1.080075 0.259550 7 7 0 -1.832917 2.689717 -0.368495 8 7 0 -3.694812 3.487536 0.625647 9 7 0 8.590531 0.979996 -1.725806 10 6 0 -1.492861 -0.226084 -0.115076 11 6 0 -0.877928 -1.596628 0.293744 12 6 0 -1.355130 0.789131 1.047529 13 6 0 -2.971501 -0.419450 -0.464913 14 6 0 -0.803467 -2.546281 -0.903094 15 6 0 0.481907 -1.425984 0.908980 16 6 0 -3.932428 -0.776908 0.480845 17 6 0 -3.422347 -0.231627 -1.772448 18 6 0 2.645810 -0.977207 1.082636 19 6 0 -5.275403 -0.941797 0.182407 20 6 0 -4.759810 -0.387372 -2.124195 21 6 0 -3.227285 2.461612 1.316808 22 6 0 2.399120 -1.256204 2.404362 23 6 0 -5.667103 -0.739846 -1.134731 24 6 0 3.931034 -0.573823 0.499593 25 6 0 -2.812043 3.580255 -0.395616 26 6 0 5.129830 -0.655475 1.223753 27 6 0 3.964125 -0.089726 -0.816940 28 6 0 6.329468 -0.255676 0.656728 29 6 0 5.158988 0.311293 -1.394560 30 6 0 6.349582 0.232046 -0.658456 31 6 0 7.584882 0.644221 -1.247513 32 1 0 -1.542632 -2.019849 1.054486 33 1 0 -0.300452 1.052195 1.158490 34 1 0 -1.726037 0.385128 1.988280 35 1 0 -0.126063 -2.143097 -1.657136 36 1 0 -1.792346 -2.676705 -1.350649 37 1 0 -0.432891 -3.524756 -0.586510 38 1 0 -0.969627 1.204762 -1.298564 39 1 0 -2.689632 0.037792 -2.525142 40 1 0 -5.988799 -1.215300 0.951091 41 1 0 -5.101276 -0.239684 -3.142957 42 1 0 -3.649760 2.040208 2.217959 43 1 0 3.081134 -1.233105 3.242842 44 1 0 -2.880756 4.322623 -1.178479 45 1 0 5.131366 -1.047030 2.236275 46 1 0 3.035144 -0.032098 -1.374373 47 1 0 7.254504 -0.322879 1.220360 48 1 0 5.179380 0.688101 -2.412234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443493 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558925 4.266601 6.299780 0.000000 5 N 4.998837 3.442584 6.054511 2.947405 0.000000 6 N 2.562469 5.324256 8.682631 3.059111 4.796736 7 N 5.879785 4.574029 6.348971 2.793786 1.350469 8 N 7.090678 4.602928 5.845307 4.737502 2.188791 9 N 9.348451 12.788385 15.667159 9.403144 11.027983 10 C 3.819708 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367645 2.394352 3.813486 12 C 3.595585 2.907618 6.363842 2.406878 1.443882 13 C 4.992524 2.372978 4.137125 2.422793 2.827205 14 C 3.952138 4.147237 6.399759 2.816481 4.995620 15 C 1.750776 4.153399 7.826523 2.989375 4.285523 16 C 5.224042 1.355136 3.593891 3.736507 3.319292 17 C 6.226583 3.619240 3.615195 2.750174 3.604292 18 C 2.538183 6.239462 9.936001 4.302076 5.611457 19 C 6.539888 2.339395 2.347080 4.867657 4.348021 20 C 7.383137 4.115795 2.357955 4.138648 4.572131 21 C 5.877052 3.475894 5.731605 4.168551 1.341924 22 C 1.713894 5.995719 10.129638 5.049024 5.793262 23 C 7.492605 3.596909 1.341143 4.996330 4.860667 24 C 3.977811 7.603912 11.070415 5.075733 6.564115 25 C 7.021219 5.092433 6.191985 3.991661 2.086440 26 C 4.708228 8.708390 12.385852 6.452656 7.719712 27 C 4.964739 8.000443 10.973658 4.764841 6.605822 28 C 6.082118 9.973178 13.472178 7.362944 8.731221 29 C 6.284174 9.359053 12.180601 5.932675 7.760070 30 C 6.762409 10.268876 13.382238 7.143039 8.752159 31 C 8.187732 11.653937 14.629080 8.365086 9.987770 32 H 2.799489 2.380473 6.075048 3.308997 4.055030 33 H 3.259626 3.880118 7.413362 2.557686 2.075297 34 H 3.275452 2.287056 6.392478 3.354552 2.058628 35 H 4.394585 4.987537 6.952225 2.517431 5.172427 36 H 4.823997 3.969111 5.469438 3.103875 5.121490 37 H 3.893219 4.672196 7.092065 3.844780 5.910826 38 H 5.153867 4.562923 6.350554 0.976455 2.469518 39 H 6.420449 4.494241 4.502813 2.327720 3.852891 40 H 6.956524 2.578315 2.610068 5.840512 5.032543 41 H 8.336567 5.200119 2.599406 4.761606 5.389340 42 H 5.765104 3.044192 5.746478 4.830974 2.129330 43 H 2.451460 6.803930 11.090199 6.082887 6.595915 44 H 7.966710 6.094436 6.628041 4.585486 3.127499 45 H 4.442547 8.700162 12.643260 6.964330 7.988908 46 H 4.885519 7.361788 10.034234 3.819591 5.919205 47 H 6.788877 10.843512 14.476037 8.409288 9.655102 48 H 7.107344 9.824862 12.281516 6.083366 8.049593 6 7 8 9 10 6 N 0.000000 7 N 5.103211 0.000000 8 N 6.963769 2.256432 0.000000 9 N 7.600624 10.649588 12.757223 0.000000 10 C 3.181544 2.946482 4.380437 10.282212 0.000000 11 C 2.481472 4.441095 5.821831 10.018448 1.556813 12 C 3.542384 2.417774 3.596316 10.326857 1.549607 13 C 4.625548 3.312490 4.120320 11.714473 1.531716 14 C 3.005884 5.362951 6.863227 10.067705 2.545497 15 C 1.296140 4.891764 6.455071 8.858929 2.527481 16 C 5.494208 4.140871 4.273513 12.836686 2.570995 17 C 5.437152 3.609934 4.433653 12.073916 2.543586 18 C 1.375197 5.967505 7.768286 6.859861 4.373477 19 C 6.826183 5.034093 4.723740 14.127940 3.861135 20 C 6.779562 4.595396 4.869371 13.426095 3.838689 21 C 6.039346 2.199213 1.322424 12.292821 3.504600 22 C 2.313879 6.416321 7.924828 7.771258 4.749340 23 C 7.357385 5.200962 4.985942 14.373147 4.327580 24 C 2.447093 6.680375 8.640837 5.392371 5.469678 25 C 6.416084 1.323813 1.353091 11.770703 4.038212 26 C 3.732655 7.887041 9.767117 4.832299 6.770294 27 C 2.823601 6.444541 8.575382 4.834664 5.503626 28 C 4.867319 8.737904 10.700411 3.509382 7.860368 29 C 4.207660 7.456302 9.620786 3.511749 6.795068 30 C 5.060684 8.548539 10.636587 2.592396 7.874583 31 C 6.455771 9.677379 11.782388 1.163117 9.189410 32 H 3.327603 4.928403 5.928497 10.927492 2.141950 33 H 2.962252 2.713229 4.211471 9.347404 2.162824 34 H 3.982566 3.298021 3.918900 10.980887 2.202739 35 H 2.758505 5.284888 7.046353 9.259451 2.814432 36 H 4.038092 5.455709 6.747073 11.014370 2.760775 37 H 3.258827 6.373953 7.828262 10.149528 3.496716 38 H 3.740508 1.953302 4.042311 9.572339 1.929180 39 H 5.193233 3.523889 4.778974 11.347633 2.703758 40 H 7.570606 5.853359 5.242609 14.984724 4.725327 41 H 7.517230 5.192417 5.483857 13.818883 4.710510 42 H 6.371660 3.226844 2.152265 12.903567 3.902735 43 H 3.357239 7.251083 8.663003 7.742011 5.762911 44 H 7.132974 2.102480 2.148238 11.960901 4.873173 45 H 4.091733 8.321620 10.052752 5.636731 7.076948 46 H 2.444740 5.667283 7.853675 5.657752 4.703859 47 H 5.835231 9.704712 11.608638 3.487455 8.849246 48 H 4.841998 7.573351 9.788608 3.491752 7.115579 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482293 17 C 3.550555 3.642472 1.395775 3.601657 4.884644 18 C 3.663710 4.373638 5.853221 4.278158 2.216762 19 C 4.447357 4.371851 2.449456 4.873489 5.823140 20 C 4.730511 4.799567 2.439733 4.669543 6.144467 21 C 4.799525 2.524810 3.397127 5.990146 5.388676 22 C 3.912754 4.485397 6.146256 4.781227 2.437355 23 C 5.070583 5.068840 2.795994 5.193441 6.515971 24 C 4.920836 5.486475 6.971305 5.317295 3.576347 25 C 5.569213 3.463472 4.003482 6.467330 6.133067 26 C 6.151735 6.646250 8.278820 6.580474 4.721859 27 C 5.191325 5.704656 6.952377 5.363955 4.109772 28 C 7.340059 7.765140 9.369788 7.652364 5.968854 29 C 6.552472 6.973224 8.216025 6.630093 5.495408 30 C 7.515826 7.910961 9.345828 7.677568 6.295675 31 C 8.889096 9.231036 10.638659 8.981221 7.706391 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741915 1.088946 2.866476 4.219519 3.052873 35 H 2.160986 4.174180 3.533960 1.090877 2.732916 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709342 3.775491 3.728408 39 H 3.728232 3.887079 2.129099 3.586934 4.898418 40 H 5.167060 5.049547 3.426738 5.665437 6.474272 41 H 5.611495 5.714214 3.426394 5.367359 6.999817 42 H 4.961071 2.863639 3.702398 6.235241 5.549647 43 H 4.950102 5.346895 7.144500 5.831238 3.498585 44 H 6.419992 4.446146 4.796318 7.181422 6.979361 45 H 6.339330 6.845381 8.564270 6.879363 4.850029 46 H 4.532384 5.080800 6.087442 4.612826 3.698059 47 H 8.283569 8.682870 10.364393 8.624585 6.868906 48 H 7.016644 7.394592 8.453141 6.966577 6.129117 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418197 4.103058 6.809813 4.130961 4.722907 22 C 6.634617 7.237747 1.373191 7.995889 8.515456 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866106 7.703992 1.467808 9.219246 9.080188 25 C 4.583483 4.098608 7.262497 5.181814 4.745930 26 C 9.093468 9.071747 2.508740 10.461130 10.444406 27 C 8.031937 7.449369 2.476685 9.332394 8.826356 28 C 10.276630 10.049844 3.777743 11.634808 11.433415 29 C 9.346398 8.606792 3.756700 10.627020 9.970108 30 C 10.394023 9.846145 4.267507 11.714317 11.222775 31 C 11.732657 11.054490 5.696758 13.036374 12.418703 32 H 2.754104 3.837007 4.316358 3.981996 4.808247 33 H 4.122629 4.470439 3.578364 5.447832 5.721386 34 H 2.913906 4.171442 4.667890 4.197607 5.168461 35 H 4.574478 3.812152 4.068038 5.598459 4.977181 36 H 3.397580 2.968707 5.339139 4.182326 3.826913 37 H 4.575661 4.603041 4.330642 5.541916 5.561464 38 H 3.983905 2.881600 4.847937 5.033954 4.193095 39 H 3.353242 1.084438 6.520218 3.869965 2.151084 40 H 2.154526 3.869361 8.638893 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321687 4.597423 7.073044 3.959613 5.097024 43 H 7.551609 8.273534 2.218441 8.904091 9.539432 44 H 5.464850 4.624642 7.983970 5.941419 5.158418 45 H 9.236171 9.481601 2.741121 10.608029 10.829784 46 H 7.248699 6.472826 2.661148 8.503900 7.838991 47 H 11.220538 11.088750 4.656949 12.588049 12.471326 48 H 9.671670 8.674384 4.626699 10.894550 10.001356 21 22 23 24 25 21 C 0.000000 22 C 6.830912 0.000000 23 C 4.712970 8.823592 0.000000 24 C 7.818135 2.537824 9.737701 0.000000 25 C 2.087147 7.641167 5.230767 7.970374 0.000000 26 C 8.919992 3.035043 11.051847 1.402920 9.145333 27 C 7.923293 3.766523 9.658375 1.403105 7.717690 28 C 9.957454 4.416211 12.139254 2.424540 9.969405 29 C 9.072207 4.950325 10.880104 2.424688 8.673024 30 C 10.029407 5.215543 12.065328 2.799977 9.757816 31 C 11.259733 6.621172 13.324544 4.229256 10.837070 32 H 4.794826 4.235886 4.841730 5.688578 5.922446 33 H 3.252363 3.764119 6.105016 4.580781 3.887727 34 H 2.648849 4.459150 5.152744 5.927751 4.131731 35 H 6.298036 4.864041 5.739787 4.855321 6.446913 36 H 5.964619 5.803992 4.337256 6.372016 6.411039 37 H 6.875162 4.702333 5.954263 5.378798 7.495197 38 H 3.676528 5.578214 5.086711 5.514818 3.138914 39 H 4.574336 7.202072 3.376877 7.304541 4.135083 40 H 4.612958 8.512981 2.163377 9.950800 5.907854 41 H 5.540609 9.384136 2.145529 9.744868 5.232629 42 H 1.080805 6.891301 4.799886 8.200877 3.147107 43 H 7.560205 1.081076 9.794801 2.946591 8.434237 44 H 3.132076 8.475680 5.778775 8.555209 1.081067 45 H 9.111697 2.745392 11.316580 2.163512 9.562237 46 H 7.258034 4.022661 8.734269 2.146587 6.942382 47 H 10.845764 5.084064 13.141090 3.409975 10.917015 48 H 9.366061 5.891499 11.014411 3.410213 8.734652 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812629 6.127967 8.077158 7.506248 8.384047 33 H 5.692834 4.836624 6.776292 6.072272 6.942398 34 H 6.976408 6.361815 8.189923 7.671547 8.499663 35 H 6.175512 4.653160 7.112679 5.833073 6.969408 36 H 7.656986 6.333582 8.709467 7.566446 8.673578 37 H 6.515649 5.584467 7.613279 6.829152 7.753752 38 H 6.857546 5.123433 7.696287 6.194144 7.411257 39 H 8.699357 6.870713 9.568416 7.934346 9.231990 40 H 11.136052 10.171211 12.359095 11.493725 12.526815 41 H 11.131782 9.360253 12.045737 10.422738 11.726782 42 H 9.237767 8.468676 10.358258 9.676439 10.560779 43 H 2.933859 4.309156 4.265563 5.311133 5.296182 44 H 9.732506 8.151806 10.447825 8.987488 10.109520 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254319 3.315311 0.000000 34 H 9.860563 2.586412 1.779276 0.000000 35 H 8.209483 3.061822 4.262400 4.716026 0.000000 36 H 9.948446 2.505692 4.735634 4.530747 1.776280 37 H 9.061014 2.487798 4.900107 4.856847 1.774644 38 H 8.573006 4.032778 2.551115 3.470922 3.471071 39 H 10.371390 4.285235 4.506256 4.628190 3.475859 40 H 13.875751 4.519556 6.127139 4.669932 6.483465 41 H 12.857394 5.783724 6.574139 6.173510 5.530225 42 H 11.839571 4.719928 3.649179 2.548087 6.703196 43 H 6.631092 5.175624 4.582821 5.225084 5.926549 44 H 11.093466 6.855922 4.776515 5.183204 7.044358 45 H 4.584413 6.847281 5.922248 7.009748 6.633293 46 H 4.601479 5.550365 4.326349 5.843831 3.811759 47 H 2.671109 8.960849 7.679324 9.041079 8.128096 48 H 2.673002 8.033467 6.550664 8.193968 6.060824 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812841 0.000000 39 H 3.090801 4.641435 2.413448 0.000000 40 H 5.004391 6.210146 6.009137 4.953679 0.000000 41 H 4.483353 6.254673 4.749603 2.504938 4.301250 42 H 6.199534 7.012996 4.499668 5.237224 4.204092 43 H 6.850909 5.680139 6.555626 8.257516 9.355005 44 H 7.085540 8.241591 3.658947 4.495532 6.698028 45 H 7.966157 6.713285 7.401876 9.220409 11.195449 46 H 5.504469 4.984642 4.192107 5.839711 9.393578 47 H 9.695158 8.521317 8.735845 10.632249 13.276068 48 H 7.813696 7.251139 6.270366 7.896645 11.817915 41 42 43 44 45 41 H 0.000000 42 H 6.003684 0.000000 43 H 10.426752 7.554463 0.000000 44 H 5.441004 4.163721 9.271372 0.000000 45 H 11.588568 9.308037 2.291561 10.231707 0.000000 46 H 8.329004 7.866845 4.771081 7.348459 4.296628 47 H 13.103845 11.201891 4.726094 11.404325 2.462558 48 H 10.348267 10.060844 6.330368 8.927357 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3648913587 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3105474538 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2239. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3393 697. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2239. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 809 242. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000330 -0.000000815 -0.000000590 2 9 0.000000230 -0.000000269 0.000000311 3 9 -0.000000287 0.000000900 0.000000886 4 8 -0.000000178 0.000000409 0.000000225 5 7 0.000000263 -0.000000017 0.000000857 6 7 -0.000000015 -0.000000189 -0.000000563 7 7 0.000000112 0.000000205 0.000001145 8 7 0.000000304 0.000000096 0.000001657 9 7 -0.000000201 -0.000000127 -0.000001089 10 6 -0.000000020 0.000000127 0.000000182 11 6 -0.000000068 -0.000000021 -0.000000307 12 6 0.000000226 -0.000000195 0.000000478 13 6 -0.000000106 0.000000329 0.000000361 14 6 -0.000000313 0.000000299 -0.000000597 15 6 0.000000048 -0.000000323 -0.000000455 16 6 0.000000047 0.000000131 0.000000416 17 6 -0.000000282 0.000000740 0.000000524 18 6 0.000000118 -0.000000514 -0.000000676 19 6 -0.000000018 0.000000309 0.000000612 20 6 -0.000000346 0.000000938 0.000000675 21 6 0.000000440 -0.000000232 0.000001285 22 6 0.000000310 -0.000000879 -0.000000737 23 6 -0.000000241 0.000000718 0.000000705 24 6 0.000000063 -0.000000439 -0.000000781 25 6 0.000000286 0.000000265 0.000001450 26 6 0.000000140 -0.000000734 -0.000001011 27 6 -0.000000130 -0.000000063 -0.000000637 28 6 0.000000093 -0.000000668 -0.000001052 29 6 -0.000000217 0.000000027 -0.000000742 30 6 -0.000000087 -0.000000277 -0.000000941 31 6 -0.000000105 -0.000000181 -0.000001043 32 1 0.000000041 -0.000000208 -0.000000316 33 1 0.000000270 -0.000000333 0.000000370 34 1 0.000000364 -0.000000464 0.000000401 35 1 -0.000000412 0.000000473 -0.000000577 36 1 -0.000000396 0.000000504 -0.000000465 37 1 -0.000000335 0.000000185 -0.000000927 38 1 -0.000000108 0.000000417 0.000000516 39 1 -0.000000401 0.000000904 0.000000466 40 1 0.000000072 0.000000138 0.000000634 41 1 -0.000000516 0.000001255 0.000000772 42 1 0.000000511 -0.000000384 0.000001188 43 1 0.000000440 -0.000001170 -0.000000842 44 1 0.000000119 0.000000546 0.000001721 45 1 0.000000302 -0.000001023 -0.000001124 46 1 -0.000000214 0.000000173 -0.000000483 47 1 0.000000194 -0.000000884 -0.000001255 48 1 -0.000000325 0.000000321 -0.000000626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001721 RMS 0.000000588 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 0.000000011 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 91 DE= -3.50D-11 DEPred=-1.65D-11 R= 2.13D+00 Trust test= 2.13D+00 RLast= 5.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00139 0.00313 0.00369 0.00462 0.00547 Eigenvalues --- 0.00839 0.01008 0.01322 0.01415 0.01524 Eigenvalues --- 0.01813 0.01864 0.01914 0.02049 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02163 0.02173 Eigenvalues --- 0.02177 0.02196 0.02201 0.02214 0.02223 Eigenvalues --- 0.02242 0.02244 0.02255 0.02264 0.02442 Eigenvalues --- 0.02478 0.02508 0.02622 0.02817 0.04003 Eigenvalues --- 0.04770 0.04990 0.05075 0.05502 0.05649 Eigenvalues --- 0.05689 0.05701 0.05944 0.06596 0.06747 Eigenvalues --- 0.07454 0.08024 0.08336 0.09213 0.12508 Eigenvalues --- 0.14619 0.15149 0.15843 0.15938 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16015 Eigenvalues --- 0.16027 0.16087 0.16236 0.16641 0.17086 Eigenvalues --- 0.17425 0.19580 0.20376 0.21841 0.22255 Eigenvalues --- 0.22682 0.22828 0.23396 0.23877 0.24071 Eigenvalues --- 0.24596 0.24696 0.24840 0.24997 0.25042 Eigenvalues --- 0.25182 0.25746 0.25870 0.26477 0.27396 Eigenvalues --- 0.28281 0.29078 0.29603 0.31700 0.31961 Eigenvalues --- 0.32873 0.33535 0.34246 0.34427 0.34455 Eigenvalues --- 0.34480 0.34647 0.34761 0.35082 0.35329 Eigenvalues --- 0.35351 0.35376 0.35445 0.35484 0.35545 Eigenvalues --- 0.35698 0.35901 0.35987 0.36096 0.36226 Eigenvalues --- 0.37247 0.41209 0.41950 0.42337 0.42774 Eigenvalues --- 0.42935 0.44762 0.45046 0.45362 0.46051 Eigenvalues --- 0.46491 0.46696 0.47032 0.47475 0.47778 Eigenvalues --- 0.48687 0.49191 0.49731 0.50296 0.52577 Eigenvalues --- 0.52868 0.53992 0.55210 0.56324 0.60699 Eigenvalues --- 0.64584 0.66135 1.26278 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.40969068D-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= 1.38503869D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000940 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 -0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 -0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 -0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 -0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 -0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59495 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 -0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 -0.00000 0.00000 -0.00000 -0.00000 2.09060 A4 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 -0.00000 0.00000 -0.00000 -0.00000 2.26832 A6 1.95702 -0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 -0.00000 0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 -0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 -0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 -0.00000 0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 -0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88471 A21 1.91835 -0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 0.00000 0.00000 -0.00000 -0.00000 1.90272 A23 1.88349 0.00000 0.00000 0.00000 0.00000 1.88349 A24 1.89623 -0.00000 0.00000 0.00000 0.00000 1.89623 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90749 -0.00000 0.00000 -0.00000 -0.00000 1.90749 A27 2.14424 -0.00000 0.00000 0.00000 0.00000 2.14424 A28 2.10457 0.00000 0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 0.00000 0.00000 -0.00000 -0.00000 2.03435 A30 1.91942 -0.00000 0.00000 -0.00000 -0.00000 1.91942 A31 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A32 1.92369 -0.00000 0.00000 0.00000 0.00000 1.92369 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89705 0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89485 0.00000 0.00000 -0.00000 -0.00000 1.89485 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12173 0.00000 0.00000 -0.00000 -0.00000 2.12173 A38 2.17768 0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04553 0.00000 0.00000 -0.00000 -0.00000 2.04553 A41 2.15577 0.00000 0.00000 0.00000 0.00000 2.15577 A42 2.13192 0.00000 0.00000 -0.00000 -0.00000 2.13192 A43 2.05488 -0.00000 0.00000 -0.00000 -0.00000 2.05488 A44 2.09637 -0.00000 0.00000 0.00000 0.00000 2.09637 A45 2.00160 0.00000 0.00000 0.00000 0.00000 2.00160 A46 2.07282 -0.00000 0.00000 0.00000 0.00000 2.07282 A47 2.20865 0.00000 0.00000 -0.00000 -0.00000 2.20865 A48 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 A49 2.11211 0.00000 0.00000 -0.00000 -0.00000 2.11211 A50 2.12194 -0.00000 0.00000 0.00000 0.00000 2.12194 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12322 0.00000 0.00000 0.00000 0.00000 2.12322 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 1.92807 -0.00000 0.00000 -0.00000 -0.00000 1.92807 A55 2.14073 0.00000 0.00000 0.00000 0.00000 2.14073 A56 2.21437 -0.00000 0.00000 -0.00000 -0.00000 2.21437 A57 1.92199 0.00000 0.00000 -0.00000 -0.00000 1.92199 A58 2.11025 -0.00000 0.00000 0.00000 0.00000 2.11025 A59 2.25088 0.00000 0.00000 -0.00000 -0.00000 2.25088 A60 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08615 0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A63 2.12607 -0.00000 0.00000 -0.00000 -0.00000 2.12607 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.07631 0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 -0.00000 0.00000 -0.00000 -0.00000 2.00532 A67 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A68 2.15574 -0.00000 0.00000 -0.00000 -0.00000 2.15574 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 0.00000 0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 -0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07171 -0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 -0.00000 0.00000 -0.00000 -0.00000 2.10427 A75 2.09013 -0.00000 0.00000 -0.00000 -0.00000 2.09013 A76 2.10304 0.00000 0.00000 0.00000 0.00000 2.10304 A77 2.08999 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-0.00560 -0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-8.257435D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664388 2.622772 2 9 0 -3.555854 -0.969129 1.768339 3 9 0 -6.961812 -0.892988 -1.449285 4 8 0 -0.770954 0.251590 -1.224664 5 7 0 -2.109161 1.983785 0.749138 6 7 0 1.548944 -1.080076 0.259551 7 7 0 -1.832915 2.689716 -0.368500 8 7 0 -3.694810 3.487537 0.625640 9 7 0 8.590530 0.980002 -1.725804 10 6 0 -1.492861 -0.226085 -0.115076 11 6 0 -0.877929 -1.596628 0.293746 12 6 0 -1.355129 0.789132 1.047526 13 6 0 -2.971501 -0.419451 -0.464912 14 6 0 -0.803468 -2.546284 -0.903090 15 6 0 0.481907 -1.425984 0.908982 16 6 0 -3.932428 -0.776907 0.480846 17 6 0 -3.422347 -0.231631 -1.772448 18 6 0 2.645810 -0.977207 1.082637 19 6 0 -5.275403 -0.941796 0.182409 20 6 0 -4.759811 -0.387376 -2.124194 21 6 0 -3.227283 2.461614 1.316802 22 6 0 2.399121 -1.256203 2.404363 23 6 0 -5.667104 -0.739847 -1.134729 24 6 0 3.931034 -0.573823 0.499593 25 6 0 -2.812041 3.580254 -0.395623 26 6 0 5.129832 -0.655491 1.223748 27 6 0 3.964121 -0.089709 -0.816934 28 6 0 6.329470 -0.255691 0.656723 29 6 0 5.158984 0.311312 -1.394553 30 6 0 6.349581 0.232048 -0.658455 31 6 0 7.584880 0.644226 -1.247511 32 1 0 -1.542632 -2.019848 1.054489 33 1 0 -0.300451 1.052196 1.158487 34 1 0 -1.726037 0.385131 1.988279 35 1 0 -0.126064 -2.143101 -1.657133 36 1 0 -1.792347 -2.676708 -1.350645 37 1 0 -0.432892 -3.524758 -0.586505 38 1 0 -0.969626 1.204759 -1.298566 39 1 0 -2.689633 0.037786 -2.525142 40 1 0 -5.988799 -1.215297 0.951094 41 1 0 -5.101276 -0.239690 -3.142956 42 1 0 -3.649759 2.040212 2.217953 43 1 0 3.081135 -1.233103 3.242843 44 1 0 -2.880753 4.322621 -1.178487 45 1 0 5.131370 -1.047061 2.236263 46 1 0 3.035139 -0.032068 -1.374362 47 1 0 7.254508 -0.322907 1.220350 48 1 0 5.179375 0.688134 -2.412221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443494 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558925 4.266601 6.299780 0.000000 5 N 4.998838 3.442584 6.054511 2.947405 0.000000 6 N 2.562470 5.324256 8.682631 3.059110 4.796735 7 N 5.879786 4.574030 6.348972 2.793786 1.350469 8 N 7.090680 4.602928 5.845307 4.737501 2.188791 9 N 9.348451 12.788384 15.667159 9.403143 11.027978 10 C 3.819709 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367645 2.394353 3.813486 12 C 3.595587 2.907618 6.363842 2.406878 1.443882 13 C 4.992525 2.372978 4.137125 2.422793 2.827205 14 C 3.952138 4.147237 6.399759 2.816481 4.995620 15 C 1.750776 4.153399 7.826522 2.989375 4.285523 16 C 5.224042 1.355136 3.593891 3.736507 3.319292 17 C 6.226583 3.619240 3.615195 2.750173 3.604292 18 C 2.538183 6.239462 9.936001 4.302076 5.611457 19 C 6.539889 2.339395 2.347080 4.867657 4.348021 20 C 7.383138 4.115795 2.357955 4.138648 4.572132 21 C 5.877053 3.475894 5.731605 4.168550 1.341924 22 C 1.713894 5.995720 10.129638 5.049025 5.793263 23 C 7.492605 3.596909 1.341143 4.996330 4.860667 24 C 3.977811 7.603911 11.070414 5.075733 6.564114 25 C 7.021220 5.092433 6.191987 3.991660 2.086440 26 C 4.708228 8.708391 12.385853 6.452658 7.719718 27 C 4.964738 8.000440 10.973656 4.764837 6.605809 28 C 6.082118 9.973179 13.472178 7.362946 8.731225 29 C 6.284173 9.359049 12.180600 5.932672 7.760059 30 C 6.762408 10.268875 13.382238 7.143038 8.752155 31 C 8.187732 11.653936 14.629080 8.365086 9.987766 32 H 2.799489 2.380473 6.075048 3.308997 4.055030 33 H 3.259627 3.880118 7.413362 2.557686 2.075297 34 H 3.275453 2.287056 6.392478 3.354552 2.058628 35 H 4.394585 4.987537 6.952224 2.517430 5.172427 36 H 4.823997 3.969111 5.469438 3.103876 5.121490 37 H 3.893218 4.672196 7.092065 3.844780 5.910826 38 H 5.153868 4.562923 6.350555 0.976455 2.469517 39 H 6.420449 4.494241 4.502813 2.327720 3.852891 40 H 6.956524 2.578315 2.610068 5.840512 5.032544 41 H 8.336567 5.200119 2.599406 4.761606 5.389341 42 H 5.765106 3.044191 5.746476 4.830973 2.129330 43 H 2.451460 6.803930 11.090199 6.082888 6.595916 44 H 7.966711 6.094437 6.628043 4.585486 3.127499 45 H 4.442547 8.700166 12.643261 6.964334 7.988921 46 H 4.885518 7.361782 10.034232 3.819583 5.919184 47 H 6.788877 10.843515 14.476038 8.409292 9.655111 48 H 7.107343 9.824857 12.281514 6.083361 8.049575 6 7 8 9 10 6 N 0.000000 7 N 5.103210 0.000000 8 N 6.963768 2.256432 0.000000 9 N 7.600624 10.649582 12.757217 0.000000 10 C 3.181544 2.946482 4.380437 10.282211 0.000000 11 C 2.481472 4.441095 5.821831 10.018448 1.556813 12 C 3.542384 2.417774 3.596316 10.326854 1.549607 13 C 4.625548 3.312491 4.120320 11.714473 1.531715 14 C 3.005885 5.362952 6.863226 10.067708 2.545497 15 C 1.296140 4.891764 6.455071 8.858929 2.527481 16 C 5.494207 4.140872 4.273513 12.836685 2.570995 17 C 5.437151 3.609936 4.433652 12.073916 2.543586 18 C 1.375197 5.967505 7.768285 6.859861 4.373477 19 C 6.826183 5.034094 4.723740 14.127939 3.861135 20 C 6.779562 4.595398 4.869370 13.426095 3.838689 21 C 6.039345 2.199213 1.322424 12.292816 3.504600 22 C 2.313879 6.416321 7.924829 7.771257 4.749341 23 C 7.357385 5.200963 4.985943 14.373147 4.327580 24 C 2.447093 6.680373 8.640835 5.392371 5.469678 25 C 6.416082 1.323813 1.353091 11.770697 4.038212 26 C 3.732654 7.887047 9.767125 4.832300 6.770295 27 C 2.823602 6.444527 8.575368 4.834664 5.503622 28 C 4.867318 8.737908 10.700417 3.509382 7.860370 29 C 4.207661 7.456289 9.620772 3.511749 6.795064 30 C 5.060684 8.548535 10.636583 2.592396 7.874582 31 C 6.455771 9.677374 11.782382 1.163117 9.189409 32 H 3.327603 4.928404 5.928497 10.927493 2.141950 33 H 2.962251 2.713229 4.211471 9.347400 2.162824 34 H 3.982565 3.298021 3.918900 10.980884 2.202739 35 H 2.758506 5.284888 7.046353 9.259454 2.814431 36 H 4.038093 5.455710 6.747073 11.014373 2.760775 37 H 3.258827 6.373953 7.828262 10.149532 3.496716 38 H 3.740507 1.953302 4.042310 9.572336 1.929180 39 H 5.193233 3.523890 4.778974 11.347633 2.703758 40 H 7.570606 5.853360 5.242610 14.984723 4.725327 41 H 7.517229 5.192419 5.483857 13.818883 4.710510 42 H 6.371659 3.226844 2.152265 12.903563 3.902735 43 H 3.357239 7.251083 8.663003 7.742009 5.762911 44 H 7.132973 2.102480 2.148238 11.960894 4.873173 45 H 4.091731 8.321633 10.052768 5.636732 7.076951 46 H 2.444743 5.667259 7.853652 5.657752 4.703852 47 H 5.835229 9.704721 11.608649 3.487455 8.849249 48 H 4.842000 7.573330 9.788586 3.491752 7.115574 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529642 3.903106 3.068515 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482293 17 C 3.550555 3.642472 1.395775 3.601657 4.884644 18 C 3.663709 4.373637 5.853220 4.278158 2.216762 19 C 4.447357 4.371851 2.449456 4.873489 5.823140 20 C 4.730511 4.799567 2.439733 4.669543 6.144467 21 C 4.799525 2.524810 3.397126 5.990146 5.388676 22 C 3.912754 4.485397 6.146257 4.781226 2.437355 23 C 5.070583 5.068841 2.795994 5.193441 6.515971 24 C 4.920836 5.486474 6.971305 5.317295 3.576346 25 C 5.569213 3.463472 4.003482 6.467330 6.133067 26 C 6.151734 6.646255 8.278821 6.580470 4.721858 27 C 5.191326 5.704647 6.952374 5.363962 4.109773 28 C 7.340059 7.765143 9.369789 7.652361 5.968854 29 C 6.552473 6.973215 8.216023 6.630100 5.495409 30 C 7.515826 7.910959 9.345827 7.677570 6.295675 31 C 8.889096 9.231033 10.638659 8.981223 7.706391 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741916 1.088946 2.866476 4.219519 3.052873 35 H 2.160986 4.174180 3.533960 1.090877 2.732916 36 H 2.169506 4.237268 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709343 3.775491 3.728408 39 H 3.728232 3.887079 2.129099 3.586934 4.898418 40 H 5.167060 5.049547 3.426738 5.665437 6.474272 41 H 5.611495 5.714214 3.426394 5.367359 6.999817 42 H 4.961071 2.863639 3.702397 6.235241 5.549647 43 H 4.950102 5.346895 7.144500 5.831238 3.498585 44 H 6.419992 4.446146 4.796319 7.181422 6.979361 45 H 6.339327 6.845391 8.564273 6.879354 4.850027 46 H 4.532387 5.080784 6.087437 4.612839 3.698061 47 H 8.283567 8.682877 10.364395 8.624580 6.868905 48 H 7.016646 7.394579 8.453137 6.966588 6.129118 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418196 4.103058 6.809813 4.130961 4.722906 22 C 6.634617 7.237747 1.373191 7.995889 8.515456 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866106 7.703991 1.467808 9.219245 9.080188 25 C 4.583483 4.098608 7.262496 5.181815 4.745931 26 C 9.093470 9.071748 2.508740 10.461131 10.444407 27 C 8.031934 7.449367 2.476685 9.332392 8.826354 28 C 10.276631 10.049845 3.777742 11.634809 11.433416 29 C 9.346395 8.606790 3.756700 10.627018 9.970107 30 C 10.394022 9.846144 4.267507 11.714316 11.222774 31 C 11.732656 11.054490 5.696758 13.036373 12.418703 32 H 2.754104 3.837007 4.316357 3.981996 4.808246 33 H 4.122629 4.470439 3.578364 5.447832 5.721386 34 H 2.913906 4.171442 4.667890 4.197606 5.168461 35 H 4.574477 3.812151 4.068038 5.598458 4.977180 36 H 3.397580 2.968707 5.339139 4.182326 3.826913 37 H 4.575661 4.603041 4.330641 5.541916 5.561464 38 H 3.983905 2.881600 4.847936 5.033955 4.193096 39 H 3.353242 1.084438 6.520217 3.869965 2.151084 40 H 2.154526 3.869361 8.638892 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321686 4.597422 7.073044 3.959612 5.097023 43 H 7.551609 8.273534 2.218441 8.904091 9.539433 44 H 5.464851 4.624644 7.983970 5.941420 5.158420 45 H 9.236173 9.481602 2.741120 10.608031 10.829785 46 H 7.248694 6.472822 2.661148 8.503896 7.838988 47 H 11.220540 11.088751 4.656949 12.588050 12.471327 48 H 9.671666 8.674382 4.626699 10.894547 10.001354 21 22 23 24 25 21 C 0.000000 22 C 6.830913 0.000000 23 C 4.712970 8.823592 0.000000 24 C 7.818134 2.537824 9.737701 0.000000 25 C 2.087147 7.641168 5.230769 7.970372 0.000000 26 C 8.919999 3.035044 11.051848 1.402920 9.145340 27 C 7.923281 3.766522 9.658373 1.403105 7.717675 28 C 9.957459 4.416211 12.139254 2.424540 9.969410 29 C 9.072195 4.950324 10.880102 2.424688 8.673009 30 C 10.029403 5.215542 12.065328 2.799977 9.757811 31 C 11.259729 6.621172 13.324544 4.229256 10.837064 32 H 4.794826 4.235886 4.841730 5.688578 5.922446 33 H 3.252363 3.764120 6.105016 4.580780 3.887727 34 H 2.648849 4.459151 5.152744 5.927750 4.131731 35 H 6.298035 4.864041 5.739786 4.855322 6.446912 36 H 5.964618 5.803992 4.337256 6.372017 6.411039 37 H 6.875161 4.702332 5.954263 5.378799 7.495197 38 H 3.676527 5.578214 5.086711 5.514816 3.138913 39 H 4.574336 7.202072 3.376877 7.304541 4.135084 40 H 4.612958 8.512981 2.163377 9.950800 5.907855 41 H 5.540608 9.384136 2.145529 9.744868 5.232630 42 H 1.080805 6.891302 4.799884 8.200876 3.147107 43 H 7.560205 1.081076 9.794801 2.946591 8.434237 44 H 3.132076 8.475680 5.778776 8.555207 1.081067 45 H 9.111712 2.745393 11.316581 2.163512 9.562251 46 H 7.258013 4.022659 8.734266 2.146587 6.942357 47 H 10.845774 5.084065 13.141092 3.409975 10.917025 48 H 9.366042 5.891497 11.014409 3.410213 8.734629 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812628 6.127969 8.077157 7.506249 8.384047 33 H 5.692840 4.836612 6.776296 6.072261 6.942395 34 H 6.976413 6.361807 8.189926 7.671539 8.499661 35 H 6.175508 4.653168 7.112676 5.833081 6.969410 36 H 7.656982 6.333589 8.709464 7.566452 8.673580 37 H 6.515643 5.584477 7.613275 6.829162 7.753754 38 H 6.857549 5.123425 7.696290 6.194136 7.411255 39 H 8.699358 6.870711 9.568417 7.934345 9.231990 40 H 11.136052 10.171209 12.359095 11.493722 12.526814 41 H 11.131782 9.360252 12.045737 10.422738 11.726782 42 H 9.237775 8.468665 10.358264 9.676428 10.560776 43 H 2.933861 4.309153 4.265563 5.311131 5.296180 44 H 9.732513 8.151790 10.447830 8.987472 10.109514 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254315 3.315311 0.000000 34 H 9.860560 2.586412 1.779276 0.000000 35 H 8.209485 3.061822 4.262400 4.716026 0.000000 36 H 9.948449 2.505692 4.735634 4.530747 1.776280 37 H 9.061017 2.487798 4.900107 4.856847 1.774644 38 H 8.573003 4.032778 2.551114 3.470922 3.471071 39 H 10.371390 4.285234 4.506256 4.628189 3.475859 40 H 13.875750 4.519556 6.127139 4.669932 6.483465 41 H 12.857395 5.783724 6.574139 6.173510 5.530224 42 H 11.839567 4.719928 3.649179 2.548088 6.703195 43 H 6.631090 5.175624 4.582822 5.225085 5.926549 44 H 11.093459 6.855922 4.776514 5.183204 7.044358 45 H 4.584413 6.847278 5.922260 7.009757 6.633284 46 H 4.601479 5.550367 4.326329 5.843818 3.811775 47 H 2.671109 8.960848 7.679332 9.041085 8.128091 48 H 2.673002 8.033469 6.550648 8.193956 6.060836 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812841 0.000000 39 H 3.090800 4.641434 2.413449 0.000000 40 H 5.004391 6.210146 6.009138 4.953679 0.000000 41 H 4.483353 6.254672 4.749604 2.504938 4.301250 42 H 6.199533 7.012996 4.499667 5.237223 4.204090 43 H 6.850909 5.680139 6.555626 8.257516 9.355005 44 H 7.085540 8.241591 3.658947 4.495533 6.698030 45 H 7.966148 6.713271 7.401883 9.220410 11.195451 46 H 5.504481 4.984660 4.192091 5.839708 9.393574 47 H 9.695153 8.521308 8.735850 10.632250 13.276070 48 H 7.813707 7.251154 6.270354 7.896643 11.817912 41 42 43 44 45 41 H 0.000000 42 H 6.003683 0.000000 43 H 10.426752 7.554464 0.000000 44 H 5.441006 4.163721 9.271372 0.000000 45 H 11.588568 9.308052 2.291566 10.231722 0.000000 46 H 8.329003 7.866825 4.771077 7.348433 4.296628 47 H 13.103846 11.201901 4.726095 11.404335 2.462559 48 H 10.348266 10.060827 6.330364 8.927332 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3649519647 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3106080534 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1463. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 1350 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1525 402. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000304 -0.000000820 -0.000000617 2 9 0.000000232 -0.000000273 0.000000297 3 9 -0.000000268 0.000000902 0.000000895 4 8 -0.000000134 0.000000378 0.000000226 5 7 0.000000271 -0.000000123 0.000000981 6 7 -0.000000033 -0.000000178 -0.000000541 7 7 0.000000217 0.000000253 0.000001017 8 7 0.000000451 0.000000024 0.000001627 9 7 -0.000000190 -0.000000123 -0.000001096 10 6 -0.000000002 0.000000085 0.000000180 11 6 -0.000000081 0.000000021 -0.000000301 12 6 0.000000257 -0.000000248 0.000000466 13 6 -0.000000097 0.000000352 0.000000366 14 6 -0.000000302 0.000000285 -0.000000603 15 6 0.000000060 -0.000000326 -0.000000442 16 6 -0.000000001 0.000000117 0.000000458 17 6 -0.000000296 0.000000739 0.000000505 18 6 0.000000087 -0.000000508 -0.000000728 19 6 0.000000011 0.000000311 0.000000623 20 6 -0.000000371 0.000000932 0.000000684 21 6 0.000000313 -0.000000071 0.000001210 22 6 0.000000325 -0.000000889 -0.000000713 23 6 -0.000000250 0.000000721 0.000000680 24 6 0.000000055 -0.000000445 -0.000000785 25 6 0.000000066 0.000000317 0.000001565 26 6 0.000000206 -0.000000709 -0.000001002 27 6 -0.000000111 -0.000000058 -0.000000697 28 6 0.000000103 -0.000000628 -0.000001129 29 6 -0.000000123 0.000000011 -0.000000692 30 6 -0.000000053 -0.000000263 -0.000000970 31 6 -0.000000245 -0.000000230 -0.000000972 32 1 0.000000037 -0.000000206 -0.000000317 33 1 0.000000292 -0.000000326 0.000000370 34 1 0.000000352 -0.000000461 0.000000404 35 1 -0.000000412 0.000000473 -0.000000577 36 1 -0.000000399 0.000000504 -0.000000468 37 1 -0.000000338 0.000000189 -0.000000926 38 1 -0.000000136 0.000000446 0.000000513 39 1 -0.000000388 0.000000911 0.000000460 40 1 0.000000072 0.000000139 0.000000625 41 1 -0.000000515 0.000001257 0.000000773 42 1 0.000000530 -0.000000393 0.000001182 43 1 0.000000454 -0.000001176 -0.000000819 44 1 0.000000149 0.000000508 0.000001735 45 1 0.000000292 -0.000001006 -0.000001100 46 1 -0.000000220 0.000000155 -0.000000480 47 1 0.000000165 -0.000000869 -0.000001254 48 1 -0.000000335 0.000000295 -0.000000614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001735 RMS 0.000000588 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 0.000000023 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 92 Trust test= 0.00D+00 RLast= 3.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00126 0.00323 0.00369 0.00477 0.00546 Eigenvalues --- 0.00838 0.01008 0.01330 0.01417 0.01523 Eigenvalues --- 0.01813 0.01863 0.01915 0.02049 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02164 0.02173 Eigenvalues --- 0.02177 0.02196 0.02201 0.02214 0.02223 Eigenvalues --- 0.02242 0.02244 0.02255 0.02264 0.02442 Eigenvalues --- 0.02481 0.02507 0.02632 0.02817 0.04006 Eigenvalues --- 0.04781 0.04992 0.05088 0.05511 0.05649 Eigenvalues --- 0.05693 0.05702 0.05958 0.06599 0.06735 Eigenvalues --- 0.07453 0.08018 0.08341 0.09212 0.12518 Eigenvalues --- 0.14620 0.15191 0.15849 0.15945 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16005 0.16015 Eigenvalues --- 0.16026 0.16088 0.16241 0.16637 0.17082 Eigenvalues --- 0.17420 0.19572 0.20401 0.21836 0.22258 Eigenvalues --- 0.22685 0.22837 0.23395 0.23898 0.24094 Eigenvalues --- 0.24594 0.24727 0.24838 0.24997 0.25048 Eigenvalues --- 0.25190 0.25748 0.25870 0.26472 0.27384 Eigenvalues --- 0.28283 0.29087 0.29601 0.31714 0.32002 Eigenvalues --- 0.32874 0.33537 0.34236 0.34428 0.34455 Eigenvalues --- 0.34479 0.34645 0.34768 0.35085 0.35330 Eigenvalues --- 0.35351 0.35375 0.35445 0.35485 0.35545 Eigenvalues --- 0.35697 0.35901 0.35989 0.36097 0.36226 Eigenvalues --- 0.37235 0.41173 0.41910 0.42337 0.42814 Eigenvalues --- 0.42947 0.44775 0.45051 0.45381 0.46073 Eigenvalues --- 0.46499 0.46662 0.47039 0.47472 0.47772 Eigenvalues --- 0.48700 0.49162 0.49747 0.50315 0.52567 Eigenvalues --- 0.52865 0.53993 0.55265 0.56320 0.60680 Eigenvalues --- 0.64563 0.66203 1.26291 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.02445315D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25711457D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003827 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 -0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59495 0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 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0.00000 0.00000 0.00000 -0.00560 D121 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.126354D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748932 -1.664392 2.622764 2 9 0 -3.555853 -0.969139 1.768332 3 9 0 -6.961809 -0.892980 -1.449294 4 8 0 -0.770953 0.251605 -1.224660 5 7 0 -2.109167 1.983781 0.749157 6 7 0 1.548946 -1.080073 0.259547 7 7 0 -1.832927 2.689721 -0.368478 8 7 0 -3.694823 3.487527 0.625671 9 7 0 8.590537 0.979976 -1.725813 10 6 0 -1.492861 -0.226079 -0.115076 11 6 0 -0.877927 -1.596625 0.293736 12 6 0 -1.355131 0.789129 1.047535 13 6 0 -2.971500 -0.419445 -0.464915 14 6 0 -0.803464 -2.546272 -0.903106 15 6 0 0.481908 -1.425984 0.908975 16 6 0 -3.932427 -0.776909 0.480841 17 6 0 -3.422346 -0.231617 -1.772449 18 6 0 2.645811 -0.977206 1.082634 19 6 0 -5.275402 -0.941797 0.182401 20 6 0 -4.759809 -0.387361 -2.124198 21 6 0 -3.227290 2.461602 1.316826 22 6 0 2.399119 -1.256206 2.404359 23 6 0 -5.667102 -0.739840 -1.134736 24 6 0 3.931036 -0.573823 0.499592 25 6 0 -2.812058 3.580254 -0.395593 26 6 0 5.129824 -0.655425 1.223771 27 6 0 3.964136 -0.089779 -0.816961 28 6 0 6.329463 -0.255632 0.656744 29 6 0 5.159000 0.311235 -1.394582 30 6 0 6.349586 0.232035 -0.658460 31 6 0 7.584887 0.644205 -1.247518 32 1 0 -1.542631 -2.019851 1.054476 33 1 0 -0.300453 1.052194 1.158496 34 1 0 -1.726036 0.385120 1.988284 35 1 0 -0.126058 -2.143085 -1.657145 36 1 0 -1.792342 -2.676693 -1.350664 37 1 0 -0.432889 -3.524748 -0.586526 38 1 0 -0.969631 1.204773 -1.298557 39 1 0 -2.689631 0.037807 -2.525142 40 1 0 -5.988798 -1.215304 0.951083 41 1 0 -5.101274 -0.239668 -3.142959 42 1 0 -3.649761 2.040192 2.217976 43 1 0 3.081132 -1.233114 3.242841 44 1 0 -2.880775 4.322625 -1.178453 45 1 0 5.131354 -1.046934 2.236310 46 1 0 3.035162 -0.032187 -1.374407 47 1 0 7.254493 -0.322795 1.220391 48 1 0 5.179400 0.688001 -2.412271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443491 0.000000 3 F 8.753986 4.686091 0.000000 4 O 4.558922 4.266601 6.299780 0.000000 5 N 4.998831 3.442580 6.054509 2.947406 0.000000 6 N 2.562469 5.324257 8.682632 3.059112 4.796740 7 N 5.879782 4.574024 6.348964 2.793787 1.350469 8 N 7.090671 4.602919 5.845299 4.737503 2.188791 9 N 9.348453 12.788389 15.667161 9.403148 11.027999 10 C 3.819706 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367644 2.394352 3.813485 12 C 3.595580 2.907617 6.363842 2.406878 1.443882 13 C 4.992522 2.372978 4.137125 2.422793 2.827204 14 C 3.952140 4.147237 6.399759 2.816482 4.995620 15 C 1.750776 4.153398 7.826522 2.989375 4.285523 16 C 5.224040 1.355136 3.593890 3.736507 3.319289 17 C 6.226581 3.619240 3.615195 2.750174 3.604292 18 C 2.538183 6.239462 9.936001 4.302076 5.611459 19 C 6.539886 2.339395 2.347080 4.867657 4.348018 20 C 7.383136 4.115795 2.357955 4.138649 4.572131 21 C 5.877044 3.475887 5.731603 4.168552 1.341924 22 C 1.713894 5.995718 10.129637 5.049022 5.793259 23 C 7.492603 3.596909 1.341143 4.996331 4.860665 24 C 3.977812 7.603913 11.070416 5.075734 6.564121 25 C 7.021214 5.092424 6.191974 3.991662 2.086440 26 C 4.708228 8.708384 12.385851 6.452650 7.719693 27 C 4.964741 8.000453 10.973662 4.764854 6.605860 28 C 6.082119 9.973174 13.472176 7.362940 8.731208 29 C 6.284176 9.359062 12.180605 5.932687 7.760108 30 C 6.762411 10.268879 13.382240 7.143042 8.752171 31 C 8.187734 11.653940 14.629082 8.365090 9.987785 32 H 2.799489 2.380473 6.075047 3.308996 4.055028 33 H 3.259622 3.880118 7.413362 2.557683 2.075297 34 H 3.275444 2.287057 6.392481 3.354552 2.058627 35 H 4.394585 4.987538 6.952227 2.517434 5.172430 36 H 4.823999 3.969112 5.469438 3.103875 5.121489 37 H 3.893221 4.672194 7.092064 3.844781 5.910825 38 H 5.153866 4.562921 6.350550 0.976454 2.469520 39 H 6.420447 4.494241 4.502813 2.327721 3.852893 40 H 6.956523 2.578316 2.610068 5.840512 5.032541 41 H 8.336565 5.200119 2.599406 4.761607 5.389341 42 H 5.765094 3.044187 5.746480 4.830975 2.129330 43 H 2.451459 6.803927 11.090197 6.082887 6.595914 44 H 7.966706 6.094427 6.628027 4.585487 3.127499 45 H 4.442547 8.700151 12.643258 6.964320 7.988868 46 H 4.885521 7.361804 10.034241 3.819617 5.919271 47 H 6.788877 10.843504 14.476034 8.409280 9.655075 48 H 7.107347 9.824876 12.281522 6.083384 8.049650 6 7 8 9 10 6 N 0.000000 7 N 5.103217 0.000000 8 N 6.963773 2.256432 0.000000 9 N 7.600623 10.649610 12.757248 0.000000 10 C 3.181546 2.946481 4.380436 10.282216 0.000000 11 C 2.481473 4.441094 5.821829 10.018446 1.556813 12 C 3.542386 2.417774 3.596315 10.326867 1.549607 13 C 4.625549 3.312486 4.120316 11.714476 1.531716 14 C 3.005883 5.362952 6.863225 10.067697 2.545497 15 C 1.296140 4.891766 6.455070 8.858929 2.527481 16 C 5.494209 4.140865 4.273505 12.836690 2.570995 17 C 5.437152 3.609931 4.433650 12.073918 2.543586 18 C 1.375198 5.967510 7.768288 6.859862 4.373478 19 C 6.826184 5.034086 4.723730 14.127942 3.861135 20 C 6.779563 4.595391 4.869367 13.426097 3.838689 21 C 6.039348 2.199213 1.322424 12.292840 3.504600 22 C 2.313879 6.416321 7.924826 7.771260 4.749339 23 C 7.357386 5.200956 4.985935 14.373149 4.327580 24 C 2.447093 6.680385 8.640845 5.392371 5.469680 25 C 6.416090 1.323813 1.353091 11.770731 4.038210 26 C 3.732659 7.887025 9.767097 4.832299 6.770288 27 C 2.823596 6.444587 8.575428 4.834664 5.503638 28 C 4.867321 8.737894 10.700398 3.509382 7.860365 29 C 4.207656 7.456348 9.620834 3.511748 6.795079 30 C 5.060683 8.548557 10.636606 2.592396 7.874586 31 C 6.455770 9.677400 11.782410 1.163117 9.189414 32 H 3.327603 4.928401 5.928492 10.927491 2.141949 33 H 2.962254 2.713231 4.211472 9.347415 2.162824 34 H 3.982565 3.298021 3.918899 10.980895 2.202739 35 H 2.758503 5.284891 7.046356 9.259442 2.814433 36 H 4.038091 5.455707 6.747070 11.014361 2.760774 37 H 3.258826 6.373953 7.828259 10.149519 3.496716 38 H 3.740513 1.953304 4.042313 9.572351 1.929180 39 H 5.193234 3.523888 4.778975 11.347634 2.703759 40 H 7.570607 5.853352 5.242599 14.984728 4.725327 41 H 7.517230 5.192413 5.483855 13.818883 4.710510 42 H 6.371660 3.226844 2.152265 12.903583 3.902735 43 H 3.357239 7.251085 8.663002 7.742017 5.762910 44 H 7.132981 2.102479 2.148238 11.960933 4.873170 45 H 4.091741 8.321582 10.052706 5.636730 7.076937 46 H 2.444731 5.667359 7.853751 5.657752 4.703881 47 H 5.835234 9.704687 11.608608 3.487455 8.849238 48 H 4.841993 7.573420 9.788681 3.491753 7.115596 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851801 4.482293 17 C 3.550554 3.642473 1.395775 3.601657 4.884644 18 C 3.663710 4.373638 5.853221 4.278157 2.216762 19 C 4.447356 4.371851 2.449455 4.873489 5.823140 20 C 4.730511 4.799568 2.439733 4.669543 6.144467 21 C 4.799523 2.524810 3.397125 5.990145 5.388675 22 C 3.912754 4.485394 6.146255 4.781227 2.437354 23 C 5.070583 5.068841 2.795994 5.193441 6.515971 24 C 4.920836 5.486478 6.971307 5.317293 3.576347 25 C 5.569211 3.463471 4.003475 6.467329 6.133068 26 C 6.151739 6.646234 8.278816 6.580487 4.721862 27 C 5.191320 5.704684 6.952386 5.363934 4.109770 28 C 7.340062 7.765129 9.369785 7.652373 5.968856 29 C 6.552468 6.973250 8.216034 6.630073 5.495406 30 C 7.515825 7.910969 9.345830 7.677563 6.295675 31 C 8.889095 9.231045 10.638662 8.981214 7.706391 32 H 1.095297 2.815239 2.628976 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610693 34 H 2.741914 1.088946 2.866478 4.219519 3.052871 35 H 2.160986 4.174181 3.533962 1.090877 2.732915 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012760 1.093144 2.734628 38 H 3.223606 2.413611 2.709340 3.775491 3.728410 39 H 3.728232 3.887080 2.129099 3.586934 4.898418 40 H 5.167061 5.049548 3.426738 5.665438 6.474272 41 H 5.611494 5.714215 3.426394 5.367359 6.999817 42 H 4.961069 2.863638 3.702399 6.235240 5.549644 43 H 4.950101 5.346892 7.144499 5.831238 3.498584 44 H 6.419989 4.446145 4.796310 7.181420 6.979362 45 H 6.339339 6.845349 8.564264 6.879390 4.850036 46 H 4.532376 5.080849 6.087457 4.612786 3.698054 47 H 8.283573 8.682849 10.364388 8.624602 6.868909 48 H 7.016637 7.394631 8.453153 6.966546 6.129113 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608744 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418192 4.103059 6.809814 4.130957 4.722907 22 C 6.634616 7.237746 1.373191 7.995887 8.515455 23 C 2.370772 2.388284 8.606835 1.388909 1.387969 24 C 7.866108 7.703993 1.467808 9.219247 9.080189 25 C 4.583474 4.098602 7.262502 5.181803 4.745922 26 C 9.093465 9.071745 2.508741 10.461127 10.444405 27 C 8.031945 7.449375 2.476685 9.332401 8.826361 28 C 10.276627 10.049843 3.777743 11.634806 11.433414 29 C 9.346407 8.606798 3.756700 10.627027 9.970113 30 C 10.394026 9.846147 4.267508 11.714319 11.222776 31 C 11.732660 11.054492 5.696758 13.036376 12.418704 32 H 2.754104 3.837006 4.316358 3.981996 4.808246 33 H 4.122629 4.470439 3.578365 5.447832 5.721386 34 H 2.913908 4.171445 4.667888 4.197609 5.168464 35 H 4.574480 3.812154 4.068037 5.598461 4.977183 36 H 3.397581 2.968706 5.339139 4.182327 3.826912 37 H 4.575660 4.603040 4.330642 5.541914 5.561463 38 H 3.983902 2.881596 4.847941 5.033951 4.193092 39 H 3.353242 1.084438 6.520218 3.869964 2.151084 40 H 2.154526 3.869361 8.638893 1.083796 3.413687 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321686 4.597426 7.073042 3.959613 5.097028 43 H 7.551607 8.273533 2.218442 8.904089 9.539431 44 H 5.464840 4.624635 7.983976 5.941406 5.158408 45 H 9.236164 9.481597 2.741123 10.608023 10.829782 46 H 7.248713 6.472836 2.661148 8.503911 7.838999 47 H 11.220532 11.088746 4.656949 12.588043 12.471323 48 H 9.671683 8.674393 4.626699 10.894560 10.001363 21 22 23 24 25 21 C 0.000000 22 C 6.830908 0.000000 23 C 4.712968 8.823591 0.000000 24 C 7.818140 2.537825 9.737702 0.000000 25 C 2.087147 7.641167 5.230757 7.970384 0.000000 26 C 8.919970 3.035041 11.051846 1.402921 9.145316 27 C 7.923333 3.766528 9.658380 1.403105 7.717739 28 C 9.957439 4.416210 12.139252 2.424540 9.969395 29 C 9.072248 4.950330 10.880109 2.424689 8.673075 30 C 10.029421 5.215546 12.065330 2.799978 9.757837 31 C 11.259750 6.621175 13.324546 4.229257 10.837095 32 H 4.794822 4.235886 4.841729 5.688578 5.922442 33 H 3.252364 3.764117 6.105016 4.580785 3.887729 34 H 2.648848 4.459144 5.152747 5.927752 4.131731 35 H 6.298038 4.864040 5.739789 4.855317 6.446915 36 H 5.964617 5.803993 4.337256 6.372014 6.411035 37 H 6.875159 4.702335 5.954262 5.378797 7.495195 38 H 3.676530 5.578215 5.086707 5.514824 3.138915 39 H 4.574339 7.202071 3.376877 7.304542 4.135081 40 H 4.612953 8.512981 2.163376 9.950802 5.907842 41 H 5.540610 9.384135 2.145529 9.744868 5.232622 42 H 1.080805 6.891294 4.799888 8.200879 3.147107 43 H 7.560201 1.081076 9.794799 2.946594 8.434239 44 H 3.132076 8.475682 5.778761 8.555221 1.081067 45 H 9.111652 2.745386 11.316577 2.163513 9.562195 46 H 7.258100 4.022666 8.734278 2.146586 6.942462 47 H 10.845734 5.084063 13.141087 3.409975 10.916988 48 H 9.366123 5.891504 11.014419 3.410213 8.734730 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812633 6.127963 8.077161 7.506244 8.384046 33 H 5.692814 4.836657 6.776279 6.072302 6.942407 34 H 6.976391 6.361838 8.189910 7.671568 8.499668 35 H 6.175524 4.653135 7.112687 5.833049 6.969400 36 H 7.656998 6.333562 8.709474 7.566426 8.673572 37 H 6.515671 5.584438 7.613295 6.829125 7.753746 38 H 6.857538 5.123462 7.696283 6.194171 7.411268 39 H 8.699356 6.870719 9.568415 7.934352 9.231992 40 H 11.136049 10.171219 12.359093 11.493732 12.526818 41 H 11.131781 9.360256 12.045736 10.422741 11.726783 42 H 9.237744 8.468710 10.358242 9.676474 10.560789 43 H 2.933855 4.309165 4.265563 5.311143 5.296188 44 H 9.732490 8.151858 10.447817 8.987544 10.109544 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395079 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783044 0.000000 33 H 8.254329 3.315311 0.000000 34 H 9.860569 2.586411 1.779276 0.000000 35 H 8.209474 3.061822 4.262400 4.716026 0.000000 36 H 9.948439 2.505693 4.735633 4.530748 1.776280 37 H 9.061005 2.487797 4.900107 4.856845 1.774644 38 H 8.573017 4.032777 2.551116 3.470923 3.471074 39 H 10.371392 4.285234 4.506255 4.628192 3.475862 40 H 13.875754 4.519556 6.127140 4.669935 6.483468 41 H 12.857395 5.783723 6.574139 6.173512 5.530227 42 H 11.839584 4.719924 3.649178 2.548086 6.703197 43 H 6.631098 5.175623 4.582821 5.225079 5.926548 44 H 11.093495 6.855917 4.776516 5.183203 7.044361 45 H 4.584412 6.847290 5.922209 7.009714 6.633319 46 H 4.601479 5.550357 4.326408 5.843872 3.811711 47 H 2.671109 8.960854 7.679299 9.041056 8.128111 48 H 2.673002 8.033461 6.550710 8.194001 6.060787 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968041 4.812842 0.000000 39 H 3.090799 4.641434 2.413445 0.000000 40 H 5.004393 6.210145 6.009134 4.953679 0.000000 41 H 4.483352 6.254672 4.749600 2.504938 4.301250 42 H 6.199533 7.012993 4.499670 5.237229 4.204090 43 H 6.850909 5.680139 6.555629 8.257516 9.355004 44 H 7.085534 8.241589 3.658947 4.495528 6.698015 45 H 7.966183 6.713328 7.401858 9.220406 11.195443 46 H 5.504432 4.984588 4.192158 5.839721 9.393590 47 H 9.695173 8.521344 8.735833 10.632245 13.276063 48 H 7.813665 7.251095 6.270406 7.896653 11.817926 41 42 43 44 45 41 H 0.000000 42 H 6.003689 0.000000 43 H 10.426751 7.554456 0.000000 44 H 5.440994 4.163721 9.271376 0.000000 45 H 11.588567 9.307990 2.291545 10.231666 0.000000 46 H 8.329010 7.866903 4.771092 7.348543 4.296628 47 H 13.103843 11.201859 4.726090 11.404299 2.462557 48 H 10.348271 10.060899 6.330379 8.927442 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864662 0.0631279 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3649171623 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3105732503 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3617 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 3.52D-15 for 809 242. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000324 -0.000000864 -0.000000464 2 9 0.000000199 -0.000000273 0.000000383 3 9 -0.000000368 0.000000892 0.000000841 4 8 -0.000000245 0.000000354 0.000000154 5 7 0.000000206 -0.000000130 0.000000965 6 7 -0.000000123 -0.000000297 -0.000000459 7 7 -0.000000045 0.000000136 0.000001151 8 7 0.000000306 0.000000062 0.000001462 9 7 -0.000000275 -0.000000159 -0.000001049 10 6 -0.000000081 0.000000251 0.000000241 11 6 0.000000097 -0.000000231 -0.000000295 12 6 0.000000283 -0.000000186 0.000000413 13 6 -0.000000095 0.000000282 0.000000429 14 6 -0.000000383 0.000000363 -0.000000506 15 6 0.000000118 -0.000000180 -0.000000682 16 6 0.000000155 0.000000161 0.000000359 17 6 -0.000000306 0.000000757 0.000000445 18 6 0.000000201 -0.000000518 -0.000000622 19 6 -0.000000212 0.000000308 0.000000463 20 6 -0.000000361 0.000000949 0.000000634 21 6 0.000000616 -0.000000221 0.000001289 22 6 0.000000252 -0.000000856 -0.000000779 23 6 -0.000000067 0.000000710 0.000000900 24 6 0.000000027 -0.000000431 -0.000000800 25 6 0.000000363 0.000000482 0.000001472 26 6 0.000000190 -0.000000737 -0.000001018 27 6 -0.000000132 -0.000000036 -0.000000616 28 6 0.000000051 -0.000000662 -0.000001135 29 6 -0.000000223 0.000000032 -0.000000731 30 6 -0.000000104 -0.000000310 -0.000000866 31 6 -0.000000018 -0.000000127 -0.000001111 32 1 0.000000035 -0.000000215 -0.000000303 33 1 0.000000238 -0.000000284 0.000000379 34 1 0.000000348 -0.000000479 0.000000405 35 1 -0.000000392 0.000000487 -0.000000602 36 1 -0.000000397 0.000000497 -0.000000467 37 1 -0.000000321 0.000000181 -0.000000964 38 1 -0.000000055 0.000000440 0.000000556 39 1 -0.000000398 0.000000901 0.000000465 40 1 0.000000122 0.000000137 0.000000673 41 1 -0.000000509 0.000001256 0.000000775 42 1 0.000000474 -0.000000415 0.000001215 43 1 0.000000474 -0.000001136 -0.000000862 44 1 0.000000080 0.000000558 0.000001736 45 1 0.000000304 -0.000001073 -0.000001106 46 1 -0.000000207 0.000000189 -0.000000510 47 1 0.000000196 -0.000000907 -0.000001224 48 1 -0.000000344 0.000000339 -0.000000634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001736 RMS 0.000000592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000045 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 93 DE= -7.28D-12 DEPred=-1.13D-11 R= 6.46D-01 Trust test= 6.46D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00147 0.00308 0.00369 0.00461 0.00546 Eigenvalues --- 0.00837 0.01010 0.01317 0.01418 0.01524 Eigenvalues --- 0.01813 0.01865 0.01915 0.02049 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02164 0.02173 Eigenvalues --- 0.02177 0.02196 0.02201 0.02214 0.02223 Eigenvalues --- 0.02241 0.02244 0.02255 0.02264 0.02441 Eigenvalues --- 0.02478 0.02508 0.02638 0.02818 0.04006 Eigenvalues --- 0.04778 0.04991 0.05082 0.05500 0.05648 Eigenvalues --- 0.05688 0.05701 0.05953 0.06590 0.06740 Eigenvalues --- 0.07448 0.08017 0.08334 0.09213 0.12513 Eigenvalues --- 0.14614 0.15194 0.15835 0.15944 0.16000 Eigenvalues --- 0.16002 0.16003 0.16004 0.16005 0.16015 Eigenvalues --- 0.16022 0.16088 0.16239 0.16640 0.17078 Eigenvalues --- 0.17413 0.19581 0.20408 0.21841 0.22260 Eigenvalues --- 0.22688 0.22832 0.23389 0.23898 0.24075 Eigenvalues --- 0.24585 0.24714 0.24835 0.24997 0.25044 Eigenvalues --- 0.25188 0.25743 0.25868 0.26466 0.27397 Eigenvalues --- 0.28287 0.29085 0.29601 0.31685 0.31990 Eigenvalues --- 0.32876 0.33530 0.34244 0.34425 0.34454 Eigenvalues --- 0.34480 0.34647 0.34762 0.35082 0.35327 Eigenvalues --- 0.35348 0.35374 0.35445 0.35483 0.35545 Eigenvalues --- 0.35701 0.35900 0.35989 0.36097 0.36220 Eigenvalues --- 0.37246 0.41148 0.41893 0.42335 0.42796 Eigenvalues --- 0.42946 0.44773 0.45013 0.45377 0.46066 Eigenvalues --- 0.46496 0.46668 0.47046 0.47472 0.47771 Eigenvalues --- 0.48691 0.49184 0.49742 0.50308 0.52572 Eigenvalues --- 0.52862 0.53977 0.55232 0.56323 0.60675 Eigenvalues --- 0.64564 0.66151 1.26252 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-3.63087457D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.47443922D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 -0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 -0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 -0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A4 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 -0.00000 0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 -0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 -0.00000 0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 -0.00000 0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88471 A21 1.91835 -0.00000 0.00000 0.00000 0.00000 1.91835 A22 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90272 A23 1.88349 0.00000 0.00000 0.00000 0.00000 1.88349 A24 1.89623 0.00000 0.00000 0.00000 0.00000 1.89623 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90749 -0.00000 0.00000 0.00000 0.00000 1.90749 A27 2.14424 0.00000 0.00000 0.00000 0.00000 2.14424 A28 2.10457 -0.00000 0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 -0.00000 0.00000 -0.00000 -0.00000 2.03435 A30 1.91942 -0.00000 0.00000 -0.00000 -0.00000 1.91942 A31 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A32 1.92369 0.00000 0.00000 0.00000 0.00000 1.92369 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89706 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89485 -0.00000 0.00000 -0.00000 -0.00000 1.89485 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A38 2.17768 0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04553 -0.00000 0.00000 -0.00000 -0.00000 2.04553 A41 2.15577 0.00000 0.00000 0.00000 0.00000 2.15578 A42 2.13192 -0.00000 0.00000 -0.00000 -0.00000 2.13191 A43 2.05488 0.00000 0.00000 -0.00000 -0.00000 2.05488 A44 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637 A45 2.00160 -0.00000 0.00000 0.00000 0.00000 2.00160 A46 2.07282 -0.00000 0.00000 0.00000 0.00000 2.07282 A47 2.20865 0.00000 0.00000 -0.00000 -0.00000 2.20865 A48 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 A49 2.11211 -0.00000 0.00000 -0.00000 -0.00000 2.11211 A50 2.12194 0.00000 0.00000 0.00000 0.00000 2.12194 A51 2.06741 -0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12321 -0.00000 0.00000 0.00000 0.00000 2.12322 A53 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 1.92807 -0.00000 0.00000 -0.00000 -0.00000 1.92807 A55 2.14072 0.00000 0.00000 0.00000 0.00000 2.14073 A56 2.21437 -0.00000 0.00000 -0.00000 -0.00000 2.21437 A57 1.92199 0.00000 0.00000 -0.00000 -0.00000 1.92199 A58 2.11025 0.00000 0.00000 0.00000 0.00000 2.11025 A59 2.25088 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A60 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08615 -0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A63 2.12607 -0.00000 0.00000 -0.00000 -0.00000 2.12607 A64 2.08080 0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.07631 0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 -0.00000 0.00000 -0.00000 -0.00000 2.00532 A67 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A68 2.15574 0.00000 0.00000 -0.00000 -0.00000 2.15574 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 0.00000 0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 -0.00000 0.00000 -0.00000 -0.00000 2.10427 A75 2.09013 0.00000 0.00000 -0.00000 -0.00000 2.09013 A76 2.10304 -0.00000 0.00000 0.00000 0.00000 2.10304 A77 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A78 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A79 2.10278 -0.00000 0.00000 0.00000 0.00000 2.10278 A80 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A81 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A82 2.09328 0.00000 0.00000 -0.00000 -0.00000 2.09328 A83 2.09586 -0.00000 0.00000 -0.00000 -0.00000 2.09586 A84 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D1 0.00526 -0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12107 -0.00000 0.00000 -0.00000 -0.00000 -3.12107 D3 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D4 3.12495 -0.00000 0.00000 -0.00001 -0.00001 3.12494 D5 -2.84355 -0.00000 0.00000 0.00001 0.00001 -2.84354 D6 -0.75947 0.00000 0.00000 0.00001 0.00001 -0.75946 D7 1.35325 0.00000 0.00000 0.00001 0.00001 1.35326 D8 3.00371 0.00000 0.00000 0.00000 0.00000 3.00371 D9 0.01494 0.00000 0.00000 0.00000 0.00000 0.01494 D10 -1.01660 -0.00000 0.00000 -0.00000 -0.00000 -1.01661 D11 1.06004 0.00000 0.00000 -0.00000 -0.00000 1.06003 D12 3.12999 -0.00000 0.00000 -0.00000 -0.00000 3.12998 D13 1.93670 -0.00000 0.00000 -0.00000 -0.00000 1.93669 D14 -2.26985 0.00000 0.00000 -0.00000 -0.00000 -2.26985 D15 -0.19990 0.00000 0.00000 -0.00000 -0.00000 -0.19990 D16 -0.02239 0.00000 0.00000 0.00000 0.00000 -0.02238 D17 3.12538 -0.00000 0.00000 -0.00000 -0.00000 3.12538 D18 -2.99073 -0.00000 0.00000 -0.00000 -0.00000 -2.99073 D19 0.15704 -0.00000 0.00000 -0.00000 -0.00000 0.15703 D20 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D21 3.12162 0.00000 0.00000 0.00000 0.00000 3.12163 D22 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D23 -3.12624 -0.00000 0.00000 0.00000 0.00000 -3.12623 D24 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D25 3.13091 0.00000 0.00000 0.00000 0.00000 3.13091 D26 0.01887 -0.00000 0.00000 -0.00000 -0.00000 0.01887 D27 -3.12921 -0.00000 0.00000 0.00000 0.00000 -3.12921 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13961 -0.00000 0.00000 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-0.00000 -0.00000 1.21255 D48 -3.04562 -0.00000 0.00000 -0.00000 -0.00000 -3.04562 D49 0.08833 -0.00000 0.00000 -0.00000 -0.00000 0.08833 D50 1.16823 0.00000 0.00000 0.00000 0.00000 1.16823 D51 -1.98101 0.00000 0.00000 -0.00000 -0.00000 -1.98101 D52 -0.94312 -0.00000 0.00000 -0.00000 -0.00000 -0.94312 D53 2.19084 -0.00000 0.00000 -0.00000 -0.00000 2.19084 D54 1.11654 0.00000 0.00000 -0.00000 -0.00000 1.11654 D55 -0.98093 0.00000 0.00000 -0.00000 -0.00000 -0.98094 D56 -3.07538 0.00000 0.00000 -0.00000 -0.00000 -3.07539 D57 -1.04882 -0.00000 0.00000 -0.00000 -0.00000 -1.04883 D58 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D59 1.04243 -0.00000 0.00000 -0.00000 -0.00000 1.04243 D60 -3.12007 -0.00000 0.00000 -0.00000 -0.00000 -3.12007 D61 1.06564 0.00000 0.00000 -0.00000 -0.00000 1.06564 D62 -1.02881 -0.00000 0.00000 -0.00000 -0.00000 -1.02882 D63 1.88620 0.00000 0.00000 0.00001 0.00001 1.88620 D64 -1.23837 0.00000 0.00000 0.00000 0.00000 -1.23837 D65 -2.23458 0.00000 0.00000 0.00000 0.00000 -2.23458 D66 0.92403 -0.00000 0.00000 0.00000 0.00000 0.92404 D67 -0.14772 0.00000 0.00000 0.00001 0.00001 -0.14771 D68 3.01090 -0.00000 0.00000 0.00000 0.00000 3.01090 D69 -0.00382 0.00000 0.00000 0.00000 0.00000 -0.00382 D70 3.12942 0.00000 0.00000 -0.00000 -0.00000 3.12942 D71 -3.13806 0.00000 0.00000 0.00000 0.00000 -3.13806 D72 -0.00482 0.00000 0.00000 0.00000 0.00000 -0.00482 D73 -3.13185 -0.00000 0.00000 0.00000 0.00000 -3.13185 D74 0.01679 0.00000 0.00000 0.00000 0.00000 0.01679 D75 0.00257 -0.00000 0.00000 -0.00000 -0.00000 0.00257 D76 -3.13198 0.00000 0.00000 -0.00000 -0.00000 -3.13198 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D79 0.00318 0.00000 0.00000 -0.00000 -0.00000 0.00318 D80 -3.13574 -0.00000 0.00000 -0.00000 -0.00000 -3.13574 D81 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D82 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D83 3.13550 -0.00000 0.00000 -0.00000 -0.00000 3.13550 D84 -0.00688 -0.00000 0.00000 0.00000 0.00000 -0.00688 D85 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.12486 0.00000 0.00000 0.00001 0.00001 -3.12484 D87 3.12882 -0.00000 0.00000 -0.00001 -0.00001 3.12882 D88 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D89 -2.95865 0.00000 0.00000 0.00009 0.00009 -2.95857 D90 0.18575 0.00000 0.00000 0.00009 0.00009 0.18584 D91 0.19995 0.00000 0.00000 0.00009 0.00009 0.20004 D92 -2.93884 0.00000 0.00000 0.00009 0.00009 -2.93874 D93 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D94 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D95 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00291 0.00000 0.00000 0.00000 0.00000 -0.00291 D99 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D100 3.13945 -0.00000 0.00000 0.00000 0.00000 3.13945 D101 -3.12983 -0.00000 0.00000 0.00000 0.00000 -3.12983 D102 0.02595 0.00000 0.00000 0.00001 0.00001 0.02596 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D104 -3.11845 0.00000 0.00000 0.00001 0.00001 -3.11843 D105 3.13140 -0.00000 0.00000 -0.00000 -0.00000 3.13140 D106 -0.00692 0.00000 0.00000 -0.00000 -0.00000 -0.00692 D107 -0.00746 -0.00000 0.00000 -0.00000 -0.00000 -0.00747 D108 3.13741 0.00000 0.00000 -0.00000 -0.00000 3.13740 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13922 D111 3.12324 -0.00000 0.00000 -0.00001 -0.00001 3.12324 D112 -0.01164 -0.00000 0.00000 -0.00000 -0.00000 -0.01165 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13818 D115 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00008 D117 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D118 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D119 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D120 -0.00560 -0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000348 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.820606D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748935 -1.664383 2.622776 2 9 0 -3.555854 -0.969123 1.768342 3 9 0 -6.961812 -0.892991 -1.449283 4 8 0 -0.770954 0.251585 -1.224665 5 7 0 -2.109160 1.983786 0.749132 6 7 0 1.548943 -1.080077 0.259553 7 7 0 -1.832912 2.689715 -0.368507 8 7 0 -3.694809 3.487538 0.625627 9 7 0 8.590528 0.980009 -1.725800 10 6 0 -1.492861 -0.226086 -0.115076 11 6 0 -0.877929 -1.596629 0.293750 12 6 0 -1.355128 0.789134 1.047524 13 6 0 -2.971501 -0.419453 -0.464911 14 6 0 -0.803469 -2.546288 -0.903083 15 6 0 0.481907 -1.425983 0.908985 16 6 0 -3.932428 -0.776906 0.480849 17 6 0 -3.422347 -0.231636 -1.772447 18 6 0 2.645810 -0.977207 1.082638 19 6 0 -5.275403 -0.941795 0.182412 20 6 0 -4.759811 -0.387382 -2.124193 21 6 0 -3.227283 2.461616 1.316793 22 6 0 2.399121 -1.256199 2.404365 23 6 0 -5.667104 -0.739850 -1.134727 24 6 0 3.931034 -0.573823 0.499593 25 6 0 -2.812037 3.580253 -0.395634 26 6 0 5.129836 -0.655519 1.223738 27 6 0 3.964116 -0.089681 -0.816924 28 6 0 6.329473 -0.255717 0.656714 29 6 0 5.158979 0.311342 -1.394541 30 6 0 6.349580 0.232052 -0.658453 31 6 0 7.584879 0.644231 -1.247508 32 1 0 -1.542632 -2.019847 1.054495 33 1 0 -0.300450 1.052198 1.158484 34 1 0 -1.726036 0.385136 1.988278 35 1 0 -0.126066 -2.143107 -1.657128 36 1 0 -1.792349 -2.676713 -1.350638 37 1 0 -0.432893 -3.524761 -0.586497 38 1 0 -0.969624 1.204754 -1.298569 39 1 0 -2.689632 0.037779 -2.525143 40 1 0 -5.988799 -1.215293 0.951098 41 1 0 -5.101276 -0.239698 -3.142956 42 1 0 -3.649761 2.040216 2.217944 43 1 0 3.081136 -1.233093 3.242844 44 1 0 -2.880748 4.322618 -1.178500 45 1 0 5.131377 -1.047113 2.236244 46 1 0 3.035131 -0.032021 -1.374345 47 1 0 7.254515 -0.322954 1.220332 48 1 0 5.179366 0.688185 -2.412202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443495 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558925 4.266601 6.299780 0.000000 5 N 4.998838 3.442584 6.054511 2.947404 0.000000 6 N 2.562470 5.324257 8.682630 3.059110 4.796735 7 N 5.879786 4.574030 6.348974 2.793786 1.350469 8 N 7.090680 4.602927 5.845305 4.737499 2.188791 9 N 9.348450 12.788383 15.667158 9.403142 11.027972 10 C 3.819709 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120812 6.367645 2.394353 3.813486 12 C 3.595587 2.907617 6.363842 2.406878 1.443882 13 C 4.992525 2.372978 4.137125 2.422793 2.827205 14 C 3.952138 4.147238 6.399758 2.816481 4.995620 15 C 1.750776 4.153400 7.826522 2.989375 4.285523 16 C 5.224043 1.355136 3.593891 3.736507 3.319292 17 C 6.226583 3.619240 3.615195 2.750173 3.604292 18 C 2.538183 6.239462 9.936001 4.302076 5.611457 19 C 6.539889 2.339395 2.347080 4.867657 4.348021 20 C 7.383138 4.115795 2.357955 4.138648 4.572132 21 C 5.877054 3.475892 5.731602 4.168549 1.341924 22 C 1.713894 5.995720 10.129639 5.049024 5.793263 23 C 7.492606 3.596909 1.341143 4.996330 4.860667 24 C 3.977811 7.603911 11.070414 5.075732 6.564112 25 C 7.021220 5.092433 6.191988 3.991659 2.086440 26 C 4.708228 8.708395 12.385853 6.452661 7.719730 27 C 4.964737 8.000435 10.973654 4.764830 6.605791 28 C 6.082118 9.973182 13.472179 7.362949 8.731234 29 C 6.284172 9.359045 12.180598 5.932666 7.760041 30 C 6.762407 10.268874 13.382237 7.143037 8.752151 31 C 8.187731 11.653934 14.629079 8.365084 9.987761 32 H 2.799489 2.380474 6.075048 3.308997 4.055031 33 H 3.259627 3.880118 7.413362 2.557686 2.075296 34 H 3.275453 2.287056 6.392478 3.354552 2.058628 35 H 4.394585 4.987537 6.952223 2.517430 5.172426 36 H 4.823997 3.969111 5.469437 3.103876 5.121490 37 H 3.893219 4.672198 7.092065 3.844780 5.910826 38 H 5.153866 4.562923 6.350556 0.976454 2.469517 39 H 6.420449 4.494241 4.502813 2.327720 3.852891 40 H 6.956525 2.578315 2.610069 5.840512 5.032544 41 H 8.336567 5.200119 2.599406 4.761606 5.389341 42 H 5.765107 3.044188 5.746471 4.830972 2.129330 43 H 2.451461 6.803931 11.090199 6.082887 6.595914 44 H 7.966711 6.094438 6.628045 4.585485 3.127499 45 H 4.442547 8.700172 12.643262 6.964339 7.988944 46 H 4.885516 7.361774 10.034229 3.819570 5.919152 47 H 6.788877 10.843520 14.476040 8.409296 9.655127 48 H 7.107342 9.824850 12.281511 6.083352 8.049548 6 7 8 9 10 6 N 0.000000 7 N 5.103209 0.000000 8 N 6.963767 2.256432 0.000000 9 N 7.600624 10.649574 12.757210 0.000000 10 C 3.181544 2.946483 4.380436 10.282209 0.000000 11 C 2.481472 4.441095 5.821830 10.018449 1.556814 12 C 3.542384 2.417774 3.596316 10.326850 1.549607 13 C 4.625548 3.312492 4.120318 11.714471 1.531715 14 C 3.005884 5.362952 6.863225 10.067711 2.545497 15 C 1.296140 4.891763 6.455071 8.858929 2.527481 16 C 5.494207 4.140874 4.273511 12.836684 2.570995 17 C 5.437151 3.609937 4.433650 12.073915 2.543586 18 C 1.375197 5.967503 7.768285 6.859861 4.373477 19 C 6.826183 5.034096 4.723738 14.127938 3.861135 20 C 6.779561 4.595400 4.869368 13.426094 3.838689 21 C 6.039345 2.199213 1.322424 12.292811 3.504599 22 C 2.313880 6.416320 7.924830 7.771255 4.749341 23 C 7.357385 5.200965 4.985940 14.373146 4.327580 24 C 2.447093 6.680370 8.640834 5.392370 5.469677 25 C 6.416081 1.323813 1.353091 11.770688 4.038212 26 C 3.732652 7.887058 9.767139 4.832299 6.770298 27 C 2.823605 6.444506 8.575347 4.834664 5.503617 28 C 4.867317 8.737916 10.700428 3.509381 7.860372 29 C 4.207663 7.456268 9.620751 3.511748 6.795059 30 C 5.060684 8.548529 10.636578 2.592396 7.874581 31 C 6.455772 9.677367 11.782376 1.163117 9.189407 32 H 3.327603 4.928404 5.928497 10.927493 2.141950 33 H 2.962251 2.713228 4.211471 9.347395 2.162824 34 H 3.982566 3.298021 3.918901 10.980880 2.202739 35 H 2.758506 5.284887 7.046350 9.259459 2.814431 36 H 4.038093 5.455711 6.747071 11.014376 2.760775 37 H 3.258827 6.373954 7.828261 10.149536 3.496716 38 H 3.740505 1.953302 4.042309 9.572332 1.929180 39 H 5.193232 3.523892 4.778971 11.347632 2.703758 40 H 7.570606 5.853362 5.242608 14.984722 4.725327 41 H 7.517228 5.192421 5.483854 13.818882 4.710510 42 H 6.371660 3.226844 2.152265 12.903559 3.902733 43 H 3.357239 7.251079 8.663003 7.742005 5.762911 44 H 7.132972 2.102480 2.148238 11.960884 4.873173 45 H 4.091726 8.321654 10.052796 5.636732 7.076956 46 H 2.444748 5.667221 7.853615 5.657752 4.703842 47 H 5.835227 9.704736 11.608670 3.487455 8.849253 48 H 4.842003 7.573298 9.788552 3.491752 7.115567 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529642 3.903106 3.068515 0.000000 15 C 1.502261 2.881083 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482293 17 C 3.550555 3.642472 1.395775 3.601656 4.884644 18 C 3.663709 4.373637 5.853220 4.278157 2.216762 19 C 4.447357 4.371851 2.449456 4.873488 5.823140 20 C 4.730511 4.799567 2.439733 4.669542 6.144466 21 C 4.799525 2.524810 3.397124 5.990144 5.388676 22 C 3.912754 4.485397 6.146257 4.781226 2.437355 23 C 5.070583 5.068841 2.795994 5.193440 6.515971 24 C 4.920836 5.486473 6.971304 5.317296 3.576346 25 C 5.569213 3.463472 4.003483 6.467330 6.133066 26 C 6.151731 6.646264 8.278823 6.580462 4.721856 27 C 5.191328 5.704634 6.952370 5.363973 4.109774 28 C 7.340057 7.765150 9.369791 7.652356 5.968852 29 C 6.552475 6.973203 8.216019 6.630110 5.495410 30 C 7.515826 7.910956 9.345826 7.677573 6.295675 31 C 8.889097 9.231029 10.638658 8.981226 7.706391 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741916 1.088946 2.866476 4.219519 3.052874 35 H 2.160986 4.174179 3.533959 1.090877 2.732916 36 H 2.169506 4.237268 2.696319 1.093251 3.441287 37 H 2.165775 4.704278 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709344 3.775491 3.728407 39 H 3.728232 3.887079 2.129099 3.586933 4.898417 40 H 5.167061 5.049547 3.426738 5.665437 6.474272 41 H 5.611495 5.714214 3.426394 5.367358 6.999816 42 H 4.961070 2.863639 3.702393 6.235239 5.549648 43 H 4.950102 5.346894 7.144500 5.831239 3.498585 44 H 6.419992 4.446146 4.796320 7.181422 6.979360 45 H 6.339322 6.845408 8.564276 6.879338 4.850024 46 H 4.532392 5.080760 6.087429 4.612860 3.698064 47 H 8.283565 8.682889 10.364399 8.624570 6.868903 48 H 7.016650 7.394560 8.453132 6.966604 6.129120 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747586 0.000000 19 C 1.385581 2.785609 7.972282 0.000000 20 C 2.760894 1.391686 8.091655 2.427681 0.000000 21 C 3.418194 4.103055 6.809814 4.130958 4.722903 22 C 6.634617 7.237747 1.373191 7.995889 8.515456 23 C 2.370772 2.388284 8.606834 1.388908 1.387969 24 C 7.866106 7.703990 1.467808 9.219245 9.080187 25 C 4.583484 4.098609 7.262495 5.181816 4.745931 26 C 9.093472 9.071749 2.508740 10.461133 10.444407 27 C 8.031930 7.449364 2.476685 9.332389 8.826352 28 C 10.276633 10.049846 3.777742 11.634811 11.433416 29 C 9.346392 8.606787 3.756700 10.627015 9.970105 30 C 10.394021 9.846144 4.267507 11.714315 11.222774 31 C 11.732655 11.054489 5.696757 13.036372 12.418702 32 H 2.754105 3.837007 4.316357 3.981997 4.808247 33 H 4.122629 4.470439 3.578364 5.447832 5.721386 34 H 2.913906 4.171442 4.667890 4.197607 5.168461 35 H 4.574477 3.812150 4.068038 5.598458 4.977179 36 H 3.397580 2.968707 5.339139 4.182326 3.826912 37 H 4.575661 4.603041 4.330641 5.541916 5.561463 38 H 3.983906 2.881602 4.847934 5.033955 4.193098 39 H 3.353242 1.084438 6.520216 3.869965 2.151084 40 H 2.154526 3.869361 8.638892 1.083796 3.413688 41 H 3.845355 2.167294 8.855332 3.403135 1.084567 42 H 3.321682 4.597418 7.073046 3.959607 5.097018 43 H 7.551609 8.273534 2.218440 8.904092 9.539432 44 H 5.464852 4.624645 7.983968 5.941422 5.158422 45 H 9.236178 9.481603 2.741119 10.608034 10.829785 46 H 7.248687 6.472816 2.661148 8.503890 7.838984 47 H 11.220543 11.088753 4.656948 12.588053 12.471328 48 H 9.671660 8.674377 4.626699 10.894542 10.001351 21 22 23 24 25 21 C 0.000000 22 C 6.830914 0.000000 23 C 4.712967 8.823592 0.000000 24 C 7.818133 2.537823 9.737700 0.000000 25 C 2.087147 7.641167 5.230770 7.970369 0.000000 26 C 8.920013 3.035045 11.051849 1.402920 9.145353 27 C 7.923263 3.766520 9.658370 1.403105 7.717653 28 C 9.957470 4.416211 12.139255 2.424540 9.969419 29 C 9.072177 4.950322 10.880100 2.424688 8.672987 30 C 10.029400 5.215540 12.065327 2.799977 9.757805 31 C 11.259724 6.621170 13.324543 4.229256 10.837056 32 H 4.794826 4.235886 4.841730 5.688578 5.922447 33 H 3.252364 3.764120 6.105016 4.580779 3.887726 34 H 2.648850 4.459151 5.152744 5.927750 4.131732 35 H 6.298034 4.864041 5.739785 4.855322 6.446911 36 H 5.964616 5.803992 4.337255 6.372018 6.411039 37 H 6.875161 4.702332 5.954263 5.378799 7.495197 38 H 3.676526 5.578212 5.086713 5.514814 3.138913 39 H 4.574333 7.202071 3.376877 7.304540 4.135083 40 H 4.612956 8.512982 2.163377 9.950800 5.907856 41 H 5.540605 9.384135 2.145529 9.744867 5.232630 42 H 1.080805 6.891304 4.799879 8.200876 3.147107 43 H 7.560206 1.081076 9.794801 2.946589 8.434235 44 H 3.132076 8.475679 5.778778 8.555203 1.081067 45 H 9.111738 2.745396 11.316582 2.163512 9.562276 46 H 7.257980 4.022656 8.734262 2.146587 6.942318 47 H 10.845793 5.084066 13.141093 3.409975 10.917044 48 H 9.366014 5.891494 11.014406 3.410213 8.734594 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791790 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812625 6.127971 8.077155 7.506251 8.384047 33 H 5.692852 4.836595 6.776305 6.072246 6.942391 34 H 6.976421 6.361795 8.189932 7.671528 8.499658 35 H 6.175500 4.653181 7.112671 5.833092 6.969413 36 H 7.656975 6.333599 8.709459 7.566462 8.673582 37 H 6.515631 5.584493 7.613266 6.829176 7.753757 38 H 6.857555 5.123411 7.696293 6.194124 7.411251 39 H 8.699359 6.870708 9.568418 7.934342 9.231989 40 H 11.136054 10.171205 12.359097 11.493719 12.526813 41 H 11.131782 9.360250 12.045737 10.422736 11.726781 42 H 9.237789 8.468649 10.358275 9.676412 10.560773 43 H 2.933863 4.309148 4.265563 5.311125 5.296177 44 H 9.732525 8.151766 10.447839 8.987448 10.109507 45 H 1.085596 3.406025 2.134634 3.876695 3.391099 46 H 3.395080 1.084923 3.876588 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254311 3.315311 0.000000 34 H 9.860556 2.586412 1.779276 0.000000 35 H 8.209489 3.061822 4.262400 4.716026 0.000000 36 H 9.948452 2.505692 4.735634 4.530748 1.776280 37 H 9.061021 2.487798 4.900107 4.856848 1.774644 38 H 8.572999 4.032778 2.551113 3.470921 3.471070 39 H 10.371389 4.285234 4.506256 4.628190 3.475857 40 H 13.875749 4.519557 6.127139 4.669932 6.483465 41 H 12.857394 5.783724 6.574139 6.173510 5.530223 42 H 11.839563 4.719927 3.649180 2.548088 6.703193 43 H 6.631086 5.175625 4.582820 5.225084 5.926550 44 H 11.093451 6.855923 4.776514 5.183204 7.044357 45 H 4.584414 6.847272 5.922282 7.009774 6.633268 46 H 4.601479 5.550372 4.326298 5.843796 3.811799 47 H 2.671109 8.960845 7.679347 9.041096 8.128081 48 H 2.673001 8.033473 6.550625 8.193939 6.060855 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968044 4.812841 0.000000 39 H 3.090800 4.641434 2.413450 0.000000 40 H 5.004391 6.210147 6.009138 4.953679 0.000000 41 H 4.483352 6.254672 4.749606 2.504938 4.301250 42 H 6.199530 7.012994 4.499666 5.237220 4.204086 43 H 6.850910 5.680140 6.555623 8.257515 9.355006 44 H 7.085541 8.241591 3.658946 4.495534 6.698032 45 H 7.966134 6.713248 7.401893 9.220411 11.195454 46 H 5.504500 4.984689 4.192066 5.839702 9.393568 47 H 9.695144 8.521293 8.735858 10.632252 13.276073 48 H 7.813723 7.251177 6.270335 7.896640 11.817907 41 42 43 44 45 41 H 0.000000 42 H 6.003678 0.000000 43 H 10.426752 7.554466 0.000000 44 H 5.441008 4.163721 9.271369 0.000000 45 H 11.588568 9.308078 2.291575 10.231747 0.000000 46 H 8.329000 7.866796 4.771071 7.348392 4.296628 47 H 13.103846 11.201921 4.726097 11.404354 2.462560 48 H 10.348264 10.060801 6.330358 8.927293 4.962018 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864659 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3651177200 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3107737893 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3488 797. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 4.26D-15 for 809 242. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000331 -0.000000818 -0.000000654 2 9 0.000000238 -0.000000271 0.000000270 3 9 -0.000000288 0.000000901 0.000000898 4 8 -0.000000098 0.000000381 0.000000263 5 7 0.000000130 0.000000009 0.000000914 6 7 -0.000000070 -0.000000132 -0.000000565 7 7 0.000000246 0.000000266 0.000001049 8 7 0.000000383 0.000000038 0.000001802 9 7 -0.000000194 -0.000000123 -0.000001102 10 6 -0.000000033 0.000000057 0.000000170 11 6 -0.000000139 0.000000112 -0.000000347 12 6 0.000000268 -0.000000233 0.000000490 13 6 -0.000000135 0.000000367 0.000000298 14 6 -0.000000276 0.000000262 -0.000000650 15 6 0.000000084 -0.000000355 -0.000000390 16 6 0.000000019 0.000000115 0.000000460 17 6 -0.000000252 0.000000730 0.000000581 18 6 0.000000065 -0.000000519 -0.000000744 19 6 0.000000050 0.000000307 0.000000678 20 6 -0.000000351 0.000000931 0.000000686 21 6 0.000000368 -0.000000188 0.000001254 22 6 0.000000338 -0.000000908 -0.000000649 23 6 -0.000000268 0.000000728 0.000000626 24 6 0.000000116 -0.000000458 -0.000000760 25 6 0.000000186 0.000000196 0.000001448 26 6 0.000000177 -0.000000687 -0.000000981 27 6 -0.000000125 -0.000000096 -0.000000729 28 6 0.000000068 -0.000000639 -0.000001076 29 6 -0.000000084 -0.000000000 -0.000000695 30 6 -0.000000028 -0.000000223 -0.000001042 31 6 -0.000000252 -0.000000246 -0.000000953 32 1 0.000000039 -0.000000213 -0.000000302 33 1 0.000000306 -0.000000340 0.000000383 34 1 0.000000352 -0.000000461 0.000000385 35 1 -0.000000431 0.000000459 -0.000000554 36 1 -0.000000387 0.000000507 -0.000000459 37 1 -0.000000342 0.000000191 -0.000000918 38 1 -0.000000152 0.000000442 0.000000493 39 1 -0.000000405 0.000000908 0.000000473 40 1 0.000000056 0.000000137 0.000000622 41 1 -0.000000522 0.000001256 0.000000767 42 1 0.000000534 -0.000000361 0.000001143 43 1 0.000000427 -0.000001190 -0.000000825 44 1 0.000000142 0.000000545 0.000001703 45 1 0.000000301 -0.000000972 -0.000001121 46 1 -0.000000227 0.000000157 -0.000000473 47 1 0.000000177 -0.000000867 -0.000001249 48 1 -0.000000339 0.000000295 -0.000000619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001802 RMS 0.000000589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000039 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 94 DE= -1.23D-11 DEPred=-2.82D-11 R= 4.35D-01 Trust test= 4.35D-01 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00121 0.00330 0.00369 0.00478 0.00547 Eigenvalues --- 0.00834 0.01008 0.01338 0.01424 0.01524 Eigenvalues --- 0.01813 0.01864 0.01916 0.02049 0.02060 Eigenvalues --- 0.02122 0.02132 0.02160 0.02164 0.02173 Eigenvalues --- 0.02177 0.02196 0.02201 0.02214 0.02223 Eigenvalues --- 0.02242 0.02244 0.02255 0.02265 0.02443 Eigenvalues --- 0.02483 0.02506 0.02653 0.02817 0.04005 Eigenvalues --- 0.04784 0.04993 0.05088 0.05514 0.05649 Eigenvalues --- 0.05692 0.05702 0.05967 0.06600 0.06731 Eigenvalues --- 0.07463 0.08018 0.08344 0.09212 0.12520 Eigenvalues --- 0.14621 0.15219 0.15847 0.15947 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16015 Eigenvalues --- 0.16021 0.16088 0.16246 0.16641 0.17074 Eigenvalues --- 0.17428 0.19581 0.20416 0.21847 0.22262 Eigenvalues --- 0.22681 0.22842 0.23399 0.23900 0.24092 Eigenvalues --- 0.24600 0.24732 0.24841 0.24997 0.25052 Eigenvalues --- 0.25195 0.25745 0.25870 0.26480 0.27397 Eigenvalues --- 0.28286 0.29089 0.29600 0.31725 0.32006 Eigenvalues --- 0.32880 0.33550 0.34239 0.34426 0.34454 Eigenvalues --- 0.34479 0.34645 0.34771 0.35084 0.35328 Eigenvalues --- 0.35349 0.35375 0.35445 0.35484 0.35545 Eigenvalues --- 0.35698 0.35900 0.35993 0.36091 0.36228 Eigenvalues --- 0.37234 0.41132 0.41878 0.42343 0.42818 Eigenvalues --- 0.42954 0.44764 0.45105 0.45387 0.46085 Eigenvalues --- 0.46503 0.46705 0.47041 0.47475 0.47766 Eigenvalues --- 0.48704 0.49177 0.49744 0.50329 0.52592 Eigenvalues --- 0.52867 0.53997 0.55261 0.56327 0.60743 Eigenvalues --- 0.64563 0.66215 1.26272 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-3.62044346D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.47949 0.52051 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002782 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 -0.00000 0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 -0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 -0.00000 0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 -0.00000 0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 -0.00000 0.00000 -0.00000 2.65942 R6 1.84523 0.00000 -0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 -0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 0.00000 -0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 0.00000 2.50164 R13 2.49902 -0.00000 -0.00000 0.00000 -0.00000 2.49902 R14 2.55697 0.00000 -0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 -0.00000 0.00000 2.19797 R16 2.94195 -0.00000 -0.00000 0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 -0.00000 0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 -0.00000 0.00000 2.89061 R20 2.83886 0.00000 0.00000 -0.00000 0.00000 2.83886 R21 2.06981 0.00000 -0.00000 0.00000 0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 -0.00000 -0.00000 0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 0.00000 2.63589 R25 2.63763 -0.00000 -0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 -0.00000 0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 -0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 -0.00000 0.00000 -0.00000 2.61837 R30 2.62991 0.00000 0.00000 -0.00000 0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59495 0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 -0.00000 0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 -0.00000 -0.00000 0.00000 -0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 -0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 -0.00000 -0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 0.00000 -0.00000 0.00000 0.00000 2.04292 R43 2.61881 -0.00000 -0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 -0.00000 -0.00000 0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 0.00000 -0.00000 0.00000 -0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 0.00000 2.65100 R48 2.05093 -0.00000 -0.00000 0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 -0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 -0.00000 0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 -0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 -0.00000 0.00000 1.56047 A2 1.86151 -0.00000 -0.00000 0.00000 -0.00000 1.86151 A3 2.09059 0.00000 0.00000 0.00000 0.00000 2.09060 A4 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 -0.00000 -0.00000 0.00000 -0.00000 2.26832 A6 1.95702 -0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 -0.00000 -0.00000 0.00000 -0.00000 1.78985 A8 1.78952 -0.00000 -0.00000 0.00000 -0.00000 1.78952 A9 1.87889 0.00000 0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 0.00000 -0.00000 0.00000 -0.00000 1.90030 A11 1.93689 -0.00000 0.00000 -0.00000 0.00000 1.93689 A12 1.92264 -0.00000 -0.00000 0.00000 -0.00000 1.92264 A13 1.90726 0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 0.00000 0.00000 -0.00000 0.00000 1.91757 A15 1.93940 0.00000 0.00000 -0.00000 0.00000 1.93940 A16 1.94453 -0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 -0.00000 -0.00000 0.00000 0.00000 1.85756 A18 1.92505 0.00000 -0.00000 0.00000 -0.00000 1.92505 A19 1.91038 -0.00000 -0.00000 0.00000 -0.00000 1.91038 A20 1.88471 0.00000 -0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 0.00000 -0.00000 0.00000 0.00000 1.91835 A22 1.90272 0.00000 0.00000 -0.00000 0.00000 1.90272 A23 1.88349 -0.00000 -0.00000 -0.00000 -0.00000 1.88349 A24 1.89623 -0.00000 -0.00000 0.00000 -0.00000 1.89623 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90749 0.00000 -0.00000 0.00000 0.00000 1.90749 A27 2.14424 -0.00000 -0.00000 0.00000 -0.00000 2.14424 A28 2.10457 0.00000 0.00000 -0.00000 0.00000 2.10457 A29 2.03435 0.00000 0.00000 0.00000 0.00000 2.03435 A30 1.91942 0.00000 0.00000 -0.00000 0.00000 1.91942 A31 1.92874 -0.00000 -0.00000 -0.00000 -0.00000 1.92874 A32 1.92369 -0.00000 -0.00000 0.00000 -0.00000 1.92369 A33 1.89949 0.00000 -0.00000 -0.00000 -0.00000 1.89949 A34 1.89705 0.00000 0.00000 -0.00000 0.00000 1.89705 A35 1.89485 0.00000 0.00000 -0.00000 0.00000 1.89485 A36 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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=-2.624774D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664389 2.622770 2 9 0 -3.555854 -0.969133 1.768336 3 9 0 -6.961811 -0.892987 -1.449289 4 8 0 -0.770954 0.251595 -1.224662 5 7 0 -2.109164 1.983784 0.749144 6 7 0 1.548944 -1.080075 0.259550 7 7 0 -1.832920 2.689718 -0.368493 8 7 0 -3.694814 3.487535 0.625651 9 7 0 8.590532 0.979992 -1.725807 10 6 0 -1.492861 -0.226083 -0.115076 11 6 0 -0.877928 -1.596627 0.293743 12 6 0 -1.355130 0.789131 1.047530 13 6 0 -2.971501 -0.419449 -0.464913 14 6 0 -0.803466 -2.546280 -0.903095 15 6 0 0.481907 -1.425983 0.908980 16 6 0 -3.932428 -0.776908 0.480844 17 6 0 -3.422347 -0.231626 -1.772448 18 6 0 2.645811 -0.977207 1.082636 19 6 0 -5.275402 -0.941797 0.182406 20 6 0 -4.759810 -0.387371 -2.124196 21 6 0 -3.227286 2.461610 1.316811 22 6 0 2.399120 -1.256203 2.404362 23 6 0 -5.667103 -0.739846 -1.134732 24 6 0 3.931035 -0.573823 0.499593 25 6 0 -2.812046 3.580255 -0.395612 26 6 0 5.129829 -0.655470 1.223755 27 6 0 3.964126 -0.089732 -0.816943 28 6 0 6.329468 -0.255672 0.656729 29 6 0 5.158990 0.311286 -1.394563 30 6 0 6.349583 0.232044 -0.658457 31 6 0 7.584883 0.644218 -1.247514 32 1 0 -1.542632 -2.019849 1.054485 33 1 0 -0.300453 1.052196 1.158491 34 1 0 -1.726038 0.385127 1.988281 35 1 0 -0.126062 -2.143095 -1.657137 36 1 0 -1.792345 -2.676703 -1.350651 37 1 0 -0.432890 -3.524754 -0.586512 38 1 0 -0.969628 1.204764 -1.298563 39 1 0 -2.689632 0.037794 -2.525142 40 1 0 -5.988799 -1.215301 0.951090 41 1 0 -5.101275 -0.239683 -3.142958 42 1 0 -3.649761 2.040206 2.217961 43 1 0 3.081134 -1.233105 3.242842 44 1 0 -2.880760 4.322624 -1.178475 45 1 0 5.131365 -1.047019 2.236279 46 1 0 3.035147 -0.032108 -1.374377 47 1 0 7.254503 -0.322871 1.220363 48 1 0 5.179383 0.688089 -2.412238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443493 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558924 4.266601 6.299780 0.000000 5 N 4.998835 3.442584 6.054510 2.947405 0.000000 6 N 2.562469 5.324257 8.682631 3.059111 4.796737 7 N 5.879784 4.574028 6.348970 2.793786 1.350469 8 N 7.090677 4.602926 5.845307 4.737502 2.188791 9 N 9.348451 12.788387 15.667159 9.403145 11.027987 10 C 3.819708 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367645 2.394352 3.813486 12 C 3.595584 2.907618 6.363842 2.406878 1.443882 13 C 4.992524 2.372978 4.137125 2.422793 2.827205 14 C 3.952139 4.147237 6.399759 2.816481 4.995620 15 C 1.750776 4.153399 7.826523 2.989374 4.285523 16 C 5.224042 1.355136 3.593891 3.736507 3.319291 17 C 6.226583 3.619240 3.615195 2.750174 3.604292 18 C 2.538183 6.239463 9.936001 4.302076 5.611458 19 C 6.539888 2.339395 2.347080 4.867657 4.348020 20 C 7.383137 4.115795 2.357955 4.138648 4.572131 21 C 5.877050 3.475893 5.731606 4.168551 1.341924 22 C 1.713894 5.995720 10.129638 5.049024 5.793262 23 C 7.492605 3.596909 1.341143 4.996330 4.860666 24 C 3.977812 7.603913 11.070415 5.075733 6.564117 25 C 7.021218 5.092431 6.191984 3.991661 2.086440 26 C 4.708228 8.708390 12.385852 6.452655 7.719711 27 C 4.964739 8.000445 10.973658 4.764843 6.605827 28 C 6.082118 9.973178 13.472178 7.362944 8.731221 29 C 6.284174 9.359055 12.180602 5.932677 7.760076 30 C 6.762409 10.268877 13.382238 7.143040 8.752162 31 C 8.187732 11.653938 14.629081 8.365087 9.987774 32 H 2.799489 2.380473 6.075048 3.308996 4.055030 33 H 3.259625 3.880118 7.413362 2.557685 2.075297 34 H 3.275450 2.287056 6.392478 3.354552 2.058627 35 H 4.394585 4.987537 6.952224 2.517431 5.172428 36 H 4.823998 3.969111 5.469438 3.103876 5.121489 37 H 3.893220 4.672196 7.092065 3.844780 5.910826 38 H 5.153866 4.562923 6.350554 0.976455 2.469518 39 H 6.420448 4.494241 4.502813 2.327720 3.852891 40 H 6.956524 2.578315 2.610068 5.840512 5.032543 41 H 8.336567 5.200119 2.599406 4.761606 5.389340 42 H 5.765102 3.044192 5.746479 4.830974 2.129330 43 H 2.451460 6.803930 11.090199 6.082887 6.595915 44 H 7.966709 6.094435 6.628040 4.585487 3.127499 45 H 4.442547 8.700161 12.643260 6.964329 7.988904 46 H 4.885519 7.361790 10.034235 3.819595 5.919214 47 H 6.788877 10.843512 14.476037 8.409288 9.655100 48 H 7.107344 9.824864 12.281517 6.083369 8.049601 6 7 8 9 10 6 N 0.000000 7 N 5.103213 0.000000 8 N 6.963770 2.256432 0.000000 9 N 7.600624 10.649592 12.757228 0.000000 10 C 3.181545 2.946482 4.380437 10.282213 0.000000 11 C 2.481472 4.441095 5.821831 10.018448 1.556813 12 C 3.542385 2.417774 3.596316 10.326860 1.549607 13 C 4.625549 3.312489 4.120320 11.714474 1.531716 14 C 3.005884 5.362952 6.863227 10.067704 2.545497 15 C 1.296140 4.891764 6.455071 8.858929 2.527481 16 C 5.494208 4.140870 4.273512 12.836687 2.570995 17 C 5.437152 3.609934 4.433653 12.073916 2.543586 18 C 1.375197 5.967507 7.768287 6.859861 4.373477 19 C 6.826184 5.034092 4.723739 14.127940 3.861135 20 C 6.779562 4.595396 4.869371 13.426095 3.838689 21 C 6.039347 2.199213 1.322424 12.292825 3.504600 22 C 2.313879 6.416321 7.924828 7.771258 4.749340 23 C 7.357385 5.200961 4.985942 14.373148 4.327580 24 C 2.447093 6.680377 8.640839 5.392371 5.469679 25 C 6.416085 1.323813 1.353091 11.770709 4.038212 26 C 3.732656 7.887040 9.767116 4.832299 6.770293 27 C 2.823600 6.444548 8.575389 4.834664 5.503628 28 C 4.867319 8.737904 10.700411 3.509381 7.860368 29 C 4.207660 7.456310 9.620793 3.511748 6.795069 30 C 5.060684 8.548543 10.636591 2.592396 7.874584 31 C 6.455771 9.677384 11.782392 1.163117 9.189411 32 H 3.327603 4.928403 5.928496 10.927492 2.141950 33 H 2.962253 2.713229 4.211471 9.347407 2.162824 34 H 3.982566 3.298021 3.918900 10.980889 2.202739 35 H 2.758505 5.284889 7.046354 9.259450 2.814432 36 H 4.038092 5.455709 6.747073 11.014368 2.760775 37 H 3.258826 6.373953 7.828262 10.149526 3.496716 38 H 3.740509 1.953303 4.042312 9.572342 1.929180 39 H 5.193233 3.523889 4.778975 11.347633 2.703758 40 H 7.570607 5.853358 5.242608 14.984725 4.725327 41 H 7.517229 5.192417 5.483858 13.818883 4.710510 42 H 6.371661 3.226844 2.152265 12.903571 3.902735 43 H 3.357239 7.251083 8.663002 7.742012 5.762911 44 H 7.132976 2.102480 2.148238 11.960908 4.873173 45 H 4.091734 8.321616 10.052748 5.636731 7.076947 46 H 2.444739 5.667293 7.853685 5.657752 4.703862 47 H 5.835231 9.704710 11.608636 3.487455 8.849246 48 H 4.841998 7.573361 9.788618 3.491752 7.115582 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529643 3.903106 3.068515 0.000000 15 C 1.502261 2.881083 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482293 17 C 3.550555 3.642472 1.395775 3.601657 4.884644 18 C 3.663710 4.373638 5.853221 4.278157 2.216762 19 C 4.447357 4.371851 2.449456 4.873489 5.823140 20 C 4.730511 4.799567 2.439733 4.669543 6.144467 21 C 4.799525 2.524810 3.397127 5.990146 5.388676 22 C 3.912754 4.485396 6.146256 4.781227 2.437355 23 C 5.070583 5.068841 2.795994 5.193440 6.515971 24 C 4.920836 5.486476 6.971306 5.317294 3.576347 25 C 5.569213 3.463472 4.003481 6.467330 6.133067 26 C 6.151735 6.646249 8.278820 6.580475 4.721859 27 C 5.191324 5.704661 6.952378 5.363953 4.109772 28 C 7.340060 7.765139 9.369788 7.652365 5.968854 29 C 6.552471 6.973228 8.216027 6.630091 5.495408 30 C 7.515826 7.910964 9.345828 7.677567 6.295675 31 C 8.889096 9.231038 10.638660 8.981219 7.706391 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177582 2.610693 34 H 2.741915 1.088946 2.866476 4.219519 3.052873 35 H 2.160986 4.174180 3.533960 1.090877 2.732916 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709342 3.775491 3.728408 39 H 3.728232 3.887079 2.129099 3.586934 4.898418 40 H 5.167060 5.049547 3.426738 5.665437 6.474272 41 H 5.611495 5.714214 3.426394 5.367359 6.999817 42 H 4.961071 2.863639 3.702399 6.235241 5.549647 43 H 4.950102 5.346894 7.144500 5.831239 3.498585 44 H 6.419992 4.446146 4.796317 7.181422 6.979361 45 H 6.339331 6.845378 8.564270 6.879366 4.850030 46 H 4.532383 5.080807 6.087444 4.612821 3.698059 47 H 8.283569 8.682869 10.364393 8.624587 6.868906 48 H 7.016643 7.394597 8.453143 6.966573 6.129116 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608744 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418197 4.103059 6.809814 4.130961 4.722907 22 C 6.634617 7.237747 1.373191 7.995889 8.515456 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866107 7.703992 1.467808 9.219246 9.080188 25 C 4.583482 4.098608 7.262498 5.181813 4.745929 26 C 9.093468 9.071747 2.508740 10.461130 10.444406 27 C 8.031938 7.449370 2.476685 9.332396 8.826356 28 C 10.276630 10.049844 3.777743 11.634808 11.433415 29 C 9.346400 8.606793 3.756700 10.627021 9.970109 30 C 10.394024 9.846145 4.267507 11.714318 11.222775 31 C 11.732658 11.054491 5.696758 13.036374 12.418703 32 H 2.754104 3.837007 4.316358 3.981997 4.808247 33 H 4.122629 4.470439 3.578365 5.447832 5.721386 34 H 2.913906 4.171443 4.667891 4.197607 5.168462 35 H 4.574478 3.812152 4.068038 5.598458 4.977181 36 H 3.397580 2.968707 5.339139 4.182326 3.826913 37 H 4.575660 4.603041 4.330641 5.541915 5.561463 38 H 3.983905 2.881599 4.847937 5.033954 4.193095 39 H 3.353242 1.084438 6.520217 3.869964 2.151084 40 H 2.154526 3.869361 8.638893 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321688 4.597424 7.073044 3.959614 5.097026 43 H 7.551609 8.273534 2.218441 8.904091 9.539432 44 H 5.464849 4.624642 7.983972 5.941417 5.158418 45 H 9.236171 9.481600 2.741121 10.608029 10.829784 46 H 7.248701 6.472827 2.661148 8.503901 7.838992 47 H 11.220537 11.088750 4.656949 12.588048 12.471325 48 H 9.671672 8.674385 4.626699 10.894551 10.001357 21 22 23 24 25 21 C 0.000000 22 C 6.830911 0.000000 23 C 4.712970 8.823592 0.000000 24 C 7.818137 2.537824 9.737702 0.000000 25 C 2.087147 7.641167 5.230767 7.970376 0.000000 26 C 8.919990 3.035043 11.051847 1.402920 9.145332 27 C 7.923299 3.766524 9.658376 1.403105 7.717697 28 C 9.957453 4.416211 12.139254 2.424540 9.969405 29 C 9.072214 4.950326 10.880104 2.424688 8.673031 30 C 10.029410 5.215543 12.065328 2.799977 9.757820 31 C 11.259737 6.621173 13.324544 4.229256 10.837075 32 H 4.794826 4.235886 4.841730 5.688578 5.922446 33 H 3.252363 3.764119 6.105016 4.580783 3.887727 34 H 2.648849 4.459149 5.152744 5.927752 4.131731 35 H 6.298036 4.864041 5.739786 4.855320 6.446913 36 H 5.964619 5.803992 4.337256 6.372016 6.411039 37 H 6.875162 4.702333 5.954263 5.378797 7.495197 38 H 3.676529 5.578214 5.086710 5.514819 3.138914 39 H 4.574337 7.202071 3.376877 7.304541 4.135083 40 H 4.612958 8.512982 2.163377 9.950801 5.907852 41 H 5.540610 9.384135 2.145529 9.744868 5.232628 42 H 1.080805 6.891300 4.799887 8.200878 3.147107 43 H 7.560204 1.081076 9.794801 2.946592 8.434237 44 H 3.132076 8.475680 5.778773 8.555212 1.081067 45 H 9.111693 2.745391 11.316580 2.163512 9.562233 46 H 7.258043 4.022662 8.734270 2.146586 6.942392 47 H 10.845761 5.084064 13.141090 3.409975 10.917013 48 H 9.366070 5.891500 11.014412 3.410213 8.734663 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812629 6.127967 8.077158 7.506247 8.384047 33 H 5.692833 4.836629 6.776292 6.072277 6.942401 34 H 6.976407 6.361819 8.189922 7.671550 8.499665 35 H 6.175513 4.653157 7.112680 5.833070 6.969406 36 H 7.656987 6.333580 8.709467 7.566443 8.673577 37 H 6.515651 5.584463 7.613280 6.829149 7.753751 38 H 6.857546 5.123437 7.696287 6.194148 7.411259 39 H 8.699357 6.870714 9.568416 7.934347 9.231990 40 H 11.136052 10.171212 12.359095 11.493726 12.526815 41 H 11.131781 9.360253 12.045736 10.422739 11.726782 42 H 9.237766 8.468681 10.358258 9.676444 10.560781 43 H 2.933859 4.309157 4.265563 5.311134 5.296183 44 H 9.732505 8.151813 10.447826 8.987497 10.109525 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254322 3.315311 0.000000 34 H 9.860565 2.586411 1.779276 0.000000 35 H 8.209481 3.061822 4.262400 4.716026 0.000000 36 H 9.948445 2.505693 4.735634 4.530747 1.776280 37 H 9.061012 2.487798 4.900107 4.856847 1.774644 38 H 8.573008 4.032778 2.551115 3.470922 3.471071 39 H 10.371390 4.285235 4.506256 4.628190 3.475859 40 H 13.875752 4.519557 6.127139 4.669932 6.483465 41 H 12.857394 5.783724 6.574139 6.173510 5.530225 42 H 11.839574 4.719928 3.649178 2.548087 6.703196 43 H 6.631093 5.175624 4.582821 5.225084 5.926549 44 H 11.093472 6.855922 4.776515 5.183204 7.044359 45 H 4.584413 6.847281 5.922244 7.009744 6.633295 46 H 4.601479 5.550364 4.326357 5.843837 3.811753 47 H 2.671109 8.960850 7.679323 9.041077 8.128097 48 H 2.673002 8.033466 6.550671 8.193973 6.060820 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812841 0.000000 39 H 3.090800 4.641435 2.413448 0.000000 40 H 5.004391 6.210146 6.009137 4.953679 0.000000 41 H 4.483353 6.254672 4.749603 2.504938 4.301250 42 H 6.199534 7.012996 4.499669 5.237226 4.204092 43 H 6.850909 5.680139 6.555626 8.257516 9.355005 44 H 7.085540 8.241591 3.658948 4.495532 6.698027 45 H 7.966160 6.713289 7.401874 9.220409 11.195449 46 H 5.504464 4.984635 4.192114 5.839712 9.393579 47 H 9.695159 8.521319 8.735845 10.632248 13.276068 48 H 7.813693 7.251133 6.270372 7.896646 11.817917 41 42 43 44 45 41 H 0.000000 42 H 6.003686 0.000000 43 H 10.426752 7.554461 0.000000 44 H 5.441004 4.163721 9.271372 0.000000 45 H 11.588568 9.308032 2.291559 10.231703 0.000000 46 H 8.329005 7.866852 4.771082 7.348470 4.296628 47 H 13.103845 11.201888 4.726093 11.404324 2.462558 48 H 10.348268 10.060852 6.330369 8.927369 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864659 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3648538868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3105099827 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1088. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1513 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1088. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2815 2466. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000308 -0.000000820 -0.000000592 2 9 0.000000228 -0.000000269 0.000000304 3 9 -0.000000277 0.000000902 0.000000885 4 8 -0.000000164 0.000000401 0.000000201 5 7 0.000000375 -0.000000148 0.000000885 6 7 0.000000040 -0.000000183 -0.000000519 7 7 0.000000097 0.000000228 0.000001138 8 7 0.000000378 0.000000150 0.000001511 9 7 -0.000000165 -0.000000112 -0.000001106 10 6 -0.000000009 0.000000141 0.000000209 11 6 -0.000000044 -0.000000029 -0.000000286 12 6 0.000000235 -0.000000200 0.000000460 13 6 -0.000000087 0.000000326 0.000000411 14 6 -0.000000319 0.000000302 -0.000000579 15 6 -0.000000008 -0.000000336 -0.000000459 16 6 0.000000009 0.000000122 0.000000447 17 6 -0.000000307 0.000000745 0.000000472 18 6 0.000000171 -0.000000512 -0.000000660 19 6 -0.000000024 0.000000315 0.000000579 20 6 -0.000000385 0.000000932 0.000000674 21 6 0.000000408 -0.000000160 0.000001236 22 6 0.000000319 -0.000000860 -0.000000815 23 6 -0.000000219 0.000000713 0.000000737 24 6 -0.000000023 -0.000000442 -0.000000817 25 6 0.000000151 0.000000307 0.000001545 26 6 0.000000147 -0.000000737 -0.000001019 27 6 -0.000000107 -0.000000057 -0.000000618 28 6 0.000000123 -0.000000665 -0.000001068 29 6 -0.000000256 0.000000022 -0.000000725 30 6 -0.000000094 -0.000000282 -0.000000930 31 6 -0.000000138 -0.000000193 -0.000001029 32 1 0.000000040 -0.000000206 -0.000000321 33 1 0.000000266 -0.000000332 0.000000367 34 1 0.000000359 -0.000000467 0.000000407 35 1 -0.000000402 0.000000478 -0.000000591 36 1 -0.000000405 0.000000501 -0.000000471 37 1 -0.000000332 0.000000181 -0.000000931 38 1 -0.000000114 0.000000426 0.000000523 39 1 -0.000000382 0.000000910 0.000000454 40 1 0.000000084 0.000000141 0.000000632 41 1 -0.000000511 0.000001256 0.000000773 42 1 0.000000493 -0.000000416 0.000001238 43 1 0.000000446 -0.000001166 -0.000000838 44 1 0.000000131 0.000000512 0.000001747 45 1 0.000000304 -0.000001036 -0.000001105 46 1 -0.000000199 0.000000177 -0.000000478 47 1 0.000000187 -0.000000889 -0.000001255 48 1 -0.000000325 0.000000325 -0.000000622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001747 RMS 0.000000589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000020 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 95 DE= -2.50D-11 DEPred=-2.62D-11 R= 9.53D-01 Trust test= 9.53D-01 RLast= 9.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00149 0.00308 0.00369 0.00464 0.00547 Eigenvalues --- 0.00840 0.01008 0.01316 0.01418 0.01524 Eigenvalues --- 0.01813 0.01863 0.01916 0.02049 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02163 0.02173 Eigenvalues --- 0.02177 0.02196 0.02201 0.02214 0.02223 Eigenvalues --- 0.02241 0.02244 0.02255 0.02264 0.02442 Eigenvalues --- 0.02478 0.02508 0.02642 0.02818 0.04004 Eigenvalues --- 0.04774 0.04991 0.05074 0.05496 0.05648 Eigenvalues --- 0.05687 0.05701 0.05948 0.06593 0.06740 Eigenvalues --- 0.07452 0.08026 0.08333 0.09212 0.12508 Eigenvalues --- 0.14612 0.15155 0.15835 0.15942 0.16000 Eigenvalues --- 0.16002 0.16003 0.16004 0.16006 0.16015 Eigenvalues --- 0.16021 0.16087 0.16241 0.16640 0.17077 Eigenvalues --- 0.17417 0.19583 0.20391 0.21834 0.22253 Eigenvalues --- 0.22686 0.22829 0.23392 0.23884 0.24071 Eigenvalues --- 0.24592 0.24702 0.24841 0.24997 0.25043 Eigenvalues --- 0.25184 0.25740 0.25869 0.26479 0.27392 Eigenvalues --- 0.28286 0.29080 0.29604 0.31701 0.31968 Eigenvalues --- 0.32874 0.33537 0.34246 0.34424 0.34454 Eigenvalues --- 0.34480 0.34646 0.34763 0.35082 0.35328 Eigenvalues --- 0.35347 0.35375 0.35444 0.35483 0.35545 Eigenvalues --- 0.35701 0.35901 0.35985 0.36102 0.36223 Eigenvalues --- 0.37254 0.41129 0.41885 0.42337 0.42764 Eigenvalues --- 0.42941 0.44766 0.45013 0.45375 0.46066 Eigenvalues --- 0.46501 0.46675 0.47051 0.47473 0.47775 Eigenvalues --- 0.48684 0.49190 0.49724 0.50316 0.52603 Eigenvalues --- 0.52858 0.53971 0.55201 0.56334 0.60720 Eigenvalues --- 0.64574 0.66137 1.26237 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-6.21170473D-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= 1.49018812D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 -0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 -0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.488548D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664388 2.622774 2 9 0 -3.555853 -0.969126 1.768341 3 9 0 -6.961812 -0.892989 -1.449282 4 8 0 -0.770954 0.251586 -1.224666 5 7 0 -2.109159 1.983785 0.749134 6 7 0 1.548943 -1.080077 0.259552 7 7 0 -1.832911 2.689715 -0.368505 8 7 0 -3.694807 3.487538 0.625631 9 7 0 8.590527 0.980009 -1.725801 10 6 0 -1.492861 -0.226086 -0.115076 11 6 0 -0.877929 -1.596630 0.293748 12 6 0 -1.355128 0.789133 1.047525 13 6 0 -2.971501 -0.419452 -0.464912 14 6 0 -0.803469 -2.546287 -0.903086 15 6 0 0.481907 -1.425985 0.908983 16 6 0 -3.932428 -0.776906 0.480848 17 6 0 -3.422348 -0.231634 -1.772447 18 6 0 2.645810 -0.977208 1.082638 19 6 0 -5.275403 -0.941795 0.182412 20 6 0 -4.759811 -0.387379 -2.124193 21 6 0 -3.227282 2.461616 1.316796 22 6 0 2.399121 -1.256203 2.404364 23 6 0 -5.667104 -0.739848 -1.134727 24 6 0 3.931033 -0.573823 0.499594 25 6 0 -2.812037 3.580254 -0.395631 26 6 0 5.129834 -0.655506 1.223742 27 6 0 3.964118 -0.089693 -0.816928 28 6 0 6.329471 -0.255704 0.656718 29 6 0 5.158980 0.311330 -1.394546 30 6 0 6.349579 0.232052 -0.658453 31 6 0 7.584878 0.644231 -1.247508 32 1 0 -1.542633 -2.019848 1.054492 33 1 0 -0.300450 1.052196 1.158485 34 1 0 -1.726036 0.385134 1.988278 35 1 0 -0.126066 -2.143106 -1.657130 36 1 0 -1.792349 -2.676712 -1.350641 37 1 0 -0.432893 -3.524760 -0.586500 38 1 0 -0.969624 1.204755 -1.298568 39 1 0 -2.689633 0.037782 -2.525143 40 1 0 -5.988799 -1.215294 0.951097 41 1 0 -5.101277 -0.239694 -3.142955 42 1 0 -3.649759 2.040215 2.217947 43 1 0 3.081136 -1.233101 3.242843 44 1 0 -2.880747 4.322620 -1.178496 45 1 0 5.131374 -1.047091 2.236253 46 1 0 3.035134 -0.032041 -1.374352 47 1 0 7.254511 -0.322932 1.220340 48 1 0 5.179368 0.688165 -2.412210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443494 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558926 4.266601 6.299780 0.000000 5 N 4.998840 3.442585 6.054511 2.947404 0.000000 6 N 2.562470 5.324256 8.682631 3.059110 4.796734 7 N 5.879787 4.574031 6.348974 2.793786 1.350469 8 N 7.090682 4.602928 5.845306 4.737500 2.188791 9 N 9.348450 12.788382 15.667158 9.403141 11.027971 10 C 3.819710 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367645 2.394353 3.813486 12 C 3.595588 2.907618 6.363842 2.406878 1.443882 13 C 4.992525 2.372978 4.137125 2.422793 2.827205 14 C 3.952137 4.147238 6.399759 2.816481 4.995620 15 C 1.750776 4.153399 7.826522 2.989375 4.285523 16 C 5.224043 1.355136 3.593891 3.736507 3.319292 17 C 6.226584 3.619240 3.615195 2.750173 3.604292 18 C 2.538183 6.239462 9.936001 4.302076 5.611456 19 C 6.539889 2.339395 2.347080 4.867657 4.348022 20 C 7.383138 4.115795 2.357955 4.138648 4.572131 21 C 5.877056 3.475894 5.731603 4.168549 1.341924 22 C 1.713894 5.995720 10.129639 5.049025 5.793263 23 C 7.492606 3.596909 1.341143 4.996330 4.860667 24 C 3.977811 7.603910 11.070414 5.075732 6.564111 25 C 7.021221 5.092434 6.191988 3.991660 2.086440 26 C 4.708228 8.708392 12.385853 6.452659 7.719723 27 C 4.964737 8.000436 10.973655 4.764832 6.605797 28 C 6.082118 9.973180 13.472178 7.362947 8.731228 29 C 6.284172 9.359046 12.180599 5.932668 7.760046 30 C 6.762408 10.268873 13.382237 7.143037 8.752150 31 C 8.187731 11.653934 14.629079 8.365084 9.987760 32 H 2.799489 2.380473 6.075048 3.308997 4.055031 33 H 3.259629 3.880118 7.413362 2.557686 2.075297 34 H 3.275455 2.287056 6.392478 3.354552 2.058628 35 H 4.394584 4.987537 6.952224 2.517430 5.172426 36 H 4.823996 3.969112 5.469438 3.103875 5.121490 37 H 3.893217 4.672197 7.092066 3.844780 5.910826 38 H 5.153868 4.562923 6.350556 0.976455 2.469516 39 H 6.420450 4.494241 4.502813 2.327720 3.852891 40 H 6.956525 2.578315 2.610069 5.840512 5.032544 41 H 8.336568 5.200119 2.599406 4.761606 5.389340 42 H 5.765109 3.044190 5.746473 4.830972 2.129330 43 H 2.451461 6.803930 11.090199 6.082888 6.595916 44 H 7.966712 6.094439 6.628045 4.585485 3.127499 45 H 4.442548 8.700168 12.643261 6.964337 7.988933 46 H 4.885517 7.361776 10.034230 3.819575 5.919163 47 H 6.788877 10.843517 14.476039 8.409294 9.655118 48 H 7.107342 9.824852 12.281512 6.083354 8.049556 6 7 8 9 10 6 N 0.000000 7 N 5.103208 0.000000 8 N 6.963766 2.256432 0.000000 9 N 7.600624 10.649573 12.757209 0.000000 10 C 3.181543 2.946483 4.380436 10.282208 0.000000 11 C 2.481472 4.441095 5.821831 10.018448 1.556813 12 C 3.542382 2.417774 3.596316 10.326850 1.549607 13 C 4.625547 3.312492 4.120319 11.714471 1.531716 14 C 3.005885 5.362952 6.863225 10.067710 2.545497 15 C 1.296140 4.891763 6.455071 8.858929 2.527481 16 C 5.494207 4.140874 4.273513 12.836684 2.570995 17 C 5.437151 3.609937 4.433650 12.073915 2.543586 18 C 1.375197 5.967503 7.768285 6.859861 4.373477 19 C 6.826183 5.034096 4.723740 14.127938 3.861135 20 C 6.779562 4.595399 4.869368 13.426094 3.838689 21 C 6.039344 2.199213 1.322424 12.292809 3.504599 22 C 2.313879 6.416320 7.924830 7.771256 4.749341 23 C 7.357385 5.200965 4.985941 14.373146 4.327580 24 C 2.447093 6.680369 8.640832 5.392370 5.469677 25 C 6.416080 1.323813 1.353091 11.770687 4.038212 26 C 3.732653 7.887051 9.767131 4.832299 6.770297 27 C 2.823604 6.444512 8.575354 4.834664 5.503618 28 C 4.867318 8.737910 10.700420 3.509381 7.860370 29 C 4.207662 7.456274 9.620757 3.511748 6.795060 30 C 5.060684 8.548528 10.636577 2.592396 7.874580 31 C 6.455771 9.677366 11.782375 1.163117 9.189407 32 H 3.327603 4.928404 5.928497 10.927493 2.141950 33 H 2.962250 2.713228 4.211471 9.347395 2.162824 34 H 3.982565 3.298021 3.918901 10.980880 2.202739 35 H 2.758506 5.284887 7.046351 9.259457 2.814431 36 H 4.038093 5.455710 6.747072 11.014375 2.760775 37 H 3.258828 6.373953 7.828261 10.149536 3.496716 38 H 3.740505 1.953302 4.042309 9.572332 1.929180 39 H 5.193232 3.523891 4.778971 11.347632 2.703758 40 H 7.570606 5.853362 5.242610 14.984722 4.725327 41 H 7.517229 5.192420 5.483854 13.818882 4.710510 42 H 6.371659 3.226844 2.152265 12.903557 3.902734 43 H 3.357239 7.251081 8.663004 7.742007 5.762911 44 H 7.132971 2.102480 2.148238 11.960883 4.873173 45 H 4.091728 8.321643 10.052782 5.636732 7.076954 46 H 2.444746 5.667235 7.853628 5.657752 4.703845 47 H 5.835228 9.704727 11.608658 3.487455 8.849250 48 H 4.842002 7.573308 9.788563 3.491752 7.115569 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529642 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482293 17 C 3.550555 3.642472 1.395775 3.601657 4.884644 18 C 3.663709 4.373637 5.853220 4.278158 2.216762 19 C 4.447357 4.371851 2.449456 4.873489 5.823140 20 C 4.730511 4.799567 2.439733 4.669543 6.144467 21 C 4.799525 2.524810 3.397125 5.990145 5.388676 22 C 3.912754 4.485398 6.146257 4.781226 2.437355 23 C 5.070583 5.068840 2.795994 5.193441 6.515971 24 C 4.920836 5.486472 6.971304 5.317296 3.576346 25 C 5.569213 3.463472 4.003483 6.467330 6.133066 26 C 6.151732 6.646259 8.278822 6.580466 4.721857 27 C 5.191327 5.704638 6.952371 5.363969 4.109774 28 C 7.340058 7.765145 9.369789 7.652359 5.968853 29 C 6.552474 6.973206 8.216020 6.630106 5.495409 30 C 7.515826 7.910955 9.345826 7.677572 6.295675 31 C 8.889097 9.231028 10.638657 8.981225 7.706391 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741916 1.088946 2.866475 4.219519 3.052874 35 H 2.160986 4.174179 3.533959 1.090877 2.732916 36 H 2.169506 4.237268 2.696319 1.093251 3.441287 37 H 2.165775 4.704278 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709344 3.775491 3.728407 39 H 3.728232 3.887079 2.129099 3.586934 4.898418 40 H 5.167060 5.049547 3.426738 5.665437 6.474272 41 H 5.611495 5.714214 3.426394 5.367359 6.999817 42 H 4.961071 2.863639 3.702395 6.235240 5.549648 43 H 4.950102 5.346895 7.144500 5.831239 3.498585 44 H 6.419992 4.446146 4.796320 7.181422 6.979360 45 H 6.339324 6.845399 8.564274 6.879346 4.850025 46 H 4.532389 5.080768 6.087432 4.612851 3.698062 47 H 8.283566 8.682882 10.364397 8.624575 6.868904 48 H 7.016648 7.394566 8.453133 6.966597 6.129119 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785609 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418196 4.103056 6.809813 4.130960 4.722904 22 C 6.634617 7.237747 1.373191 7.995889 8.515456 23 C 2.370772 2.388284 8.606834 1.388908 1.387969 24 C 7.866105 7.703991 1.467808 9.219245 9.080187 25 C 4.583485 4.098608 7.262494 5.181817 4.745931 26 C 9.093470 9.071749 2.508740 10.461132 10.444407 27 C 8.031931 7.449365 2.476685 9.332390 8.826353 28 C 10.276631 10.049846 3.777742 11.634809 11.433416 29 C 9.346392 8.606788 3.756700 10.627016 9.970106 30 C 10.394021 9.846144 4.267507 11.714315 11.222774 31 C 11.732655 11.054489 5.696757 13.036371 12.418702 32 H 2.754104 3.837007 4.316357 3.981996 4.808246 33 H 4.122629 4.470439 3.578363 5.447832 5.721386 34 H 2.913906 4.171442 4.667890 4.197606 5.168461 35 H 4.574477 3.812151 4.068038 5.598458 4.977180 36 H 3.397580 2.968707 5.339139 4.182327 3.826913 37 H 4.575661 4.603041 4.330642 5.541916 5.561464 38 H 3.983906 2.881601 4.847935 5.033955 4.193097 39 H 3.353242 1.084438 6.520217 3.869965 2.151084 40 H 2.154526 3.869361 8.638892 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321684 4.597419 7.073045 3.959609 5.097019 43 H 7.551609 8.273534 2.218440 8.904091 9.539433 44 H 5.464853 4.624644 7.983967 5.941422 5.158421 45 H 9.236175 9.481603 2.741120 10.608032 10.829785 46 H 7.248689 6.472819 2.661148 8.503892 7.838986 47 H 11.220541 11.088752 4.656948 12.588051 12.471327 48 H 9.671662 8.674379 4.626699 10.894543 10.001352 21 22 23 24 25 21 C 0.000000 22 C 6.830914 0.000000 23 C 4.712968 8.823592 0.000000 24 C 7.818132 2.537823 9.737700 0.000000 25 C 2.087147 7.641167 5.230770 7.970368 0.000000 26 C 8.920005 3.035044 11.051848 1.402920 9.145345 27 C 7.923268 3.766521 9.658371 1.403105 7.717659 28 C 9.957463 4.416211 12.139254 2.424540 9.969412 29 C 9.072182 4.950323 10.880100 2.424688 8.672992 30 C 10.029398 5.215541 12.065327 2.799977 9.757804 31 C 11.259723 6.621171 13.324543 4.229256 10.837055 32 H 4.794826 4.235886 4.841730 5.688578 5.922447 33 H 3.252364 3.764120 6.105016 4.580778 3.887727 34 H 2.648850 4.459151 5.152743 5.927749 4.131732 35 H 6.298034 4.864041 5.739786 4.855322 6.446911 36 H 5.964617 5.803992 4.337256 6.372018 6.411039 37 H 6.875161 4.702332 5.954263 5.378800 7.495197 38 H 3.676526 5.578213 5.086712 5.514814 3.138913 39 H 4.574333 7.202072 3.376877 7.304540 4.135083 40 H 4.612957 8.512981 2.163377 9.950799 5.907857 41 H 5.540606 9.384136 2.145529 9.744867 5.232630 42 H 1.080805 6.891304 4.799880 8.200875 3.147107 43 H 7.560207 1.081076 9.794801 2.946590 8.434237 44 H 3.132076 8.475680 5.778778 8.555202 1.081067 45 H 9.111726 2.745395 11.316582 2.163512 9.562264 46 H 7.257992 4.022657 8.734263 2.146587 6.942332 47 H 10.845783 5.084065 13.141092 3.409975 10.917033 48 H 9.366023 5.891496 11.014407 3.410213 8.734605 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812626 6.127970 8.077156 7.506250 8.384047 33 H 5.692845 4.836600 6.776299 6.072250 6.942391 34 H 6.976417 6.361799 8.189928 7.671531 8.499657 35 H 6.175504 4.653176 7.112674 5.833088 6.969412 36 H 7.656979 6.333595 8.709462 7.566458 8.673582 37 H 6.515637 5.584487 7.613271 6.829171 7.753757 38 H 6.857551 5.123415 7.696290 6.194127 7.411251 39 H 8.699359 6.870709 9.568417 7.934343 9.231989 40 H 11.136053 10.171206 12.359096 11.493720 12.526812 41 H 11.131782 9.360251 12.045737 10.422737 11.726782 42 H 9.237781 8.468654 10.358268 9.676416 10.560772 43 H 2.933862 4.309150 4.265563 5.311128 5.296178 44 H 9.732517 8.151773 10.447832 8.987454 10.109506 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254311 3.315311 0.000000 34 H 9.860556 2.586412 1.779276 0.000000 35 H 8.209488 3.061822 4.262400 4.716026 0.000000 36 H 9.948451 2.505692 4.735634 4.530748 1.776280 37 H 9.061020 2.487798 4.900107 4.856848 1.774644 38 H 8.572999 4.032778 2.551114 3.470921 3.471070 39 H 10.371389 4.285235 4.506256 4.628189 3.475859 40 H 13.875749 4.519556 6.127139 4.669931 6.483465 41 H 12.857394 5.783724 6.574140 6.173509 5.530224 42 H 11.839562 4.719928 3.649180 2.548088 6.703194 43 H 6.631088 5.175624 4.582821 5.225085 5.926549 44 H 11.093450 6.855923 4.776514 5.183204 7.044357 45 H 4.584413 6.847275 5.922271 7.009766 6.633276 46 H 4.601479 5.550370 4.326309 5.843804 3.811789 47 H 2.671109 8.960847 7.679339 9.041090 8.128086 48 H 2.673002 8.033471 6.550633 8.193944 6.060847 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968044 4.812841 0.000000 39 H 3.090801 4.641435 2.413450 0.000000 40 H 5.004391 6.210147 6.009138 4.953679 0.000000 41 H 4.483353 6.254673 4.749605 2.504938 4.301250 42 H 6.199531 7.012995 4.499666 5.237220 4.204087 43 H 6.850909 5.680139 6.555625 8.257516 9.355006 44 H 7.085540 8.241591 3.658946 4.495533 6.698032 45 H 7.966141 6.713259 7.401888 9.220411 11.195452 46 H 5.504492 4.984677 4.192075 5.839704 9.393570 47 H 9.695148 8.521301 8.735853 10.632251 13.276071 48 H 7.813716 7.251168 6.270341 7.896641 11.817908 41 42 43 44 45 41 H 0.000000 42 H 6.003679 0.000000 43 H 10.426752 7.554466 0.000000 44 H 5.441007 4.163721 9.271371 0.000000 45 H 11.588568 9.308066 2.291571 10.231734 0.000000 46 H 8.329001 7.866807 4.771074 7.348407 4.296628 47 H 13.103846 11.201910 4.726096 11.404343 2.462559 48 H 10.348265 10.060809 6.330361 8.927305 4.962018 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3650787607 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3107348401 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1298 813. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2813 2466. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000318 -0.000000817 -0.000000602 2 9 0.000000232 -0.000000270 0.000000288 3 9 -0.000000292 0.000000898 0.000000895 4 8 -0.000000119 0.000000372 0.000000255 5 7 0.000000121 -0.000000007 0.000001002 6 7 -0.000000066 -0.000000166 -0.000000550 7 7 0.000000281 0.000000237 0.000000964 8 7 0.000000438 -0.000000055 0.000001747 9 7 -0.000000274 -0.000000153 -0.000001059 10 6 -0.000000024 0.000000055 0.000000158 11 6 -0.000000125 0.000000058 -0.000000323 12 6 0.000000272 -0.000000250 0.000000475 13 6 -0.000000131 0.000000361 0.000000304 14 6 -0.000000296 0.000000274 -0.000000626 15 6 0.000000142 -0.000000314 -0.000000452 16 6 0.000000043 0.000000119 0.000000441 17 6 -0.000000261 0.000000730 0.000000576 18 6 0.000000004 -0.000000509 -0.000000778 19 6 0.000000028 0.000000305 0.000000666 20 6 -0.000000336 0.000000936 0.000000685 21 6 0.000000323 -0.000000112 0.000001252 22 6 0.000000337 -0.000000905 -0.000000657 23 6 -0.000000263 0.000000730 0.000000638 24 6 0.000000121 -0.000000456 -0.000000730 25 6 0.000000116 0.000000294 0.000001531 26 6 0.000000157 -0.000000706 -0.000000998 27 6 -0.000000174 -0.000000089 -0.000000681 28 6 0.000000048 -0.000000697 -0.000000945 29 6 -0.000000234 0.000000018 -0.000000786 30 6 -0.000000140 -0.000000291 -0.000000932 31 6 0.000000111 -0.000000110 -0.000001137 32 1 0.000000040 -0.000000209 -0.000000311 33 1 0.000000300 -0.000000328 0.000000376 34 1 0.000000352 -0.000000455 0.000000395 35 1 -0.000000421 0.000000467 -0.000000564 36 1 -0.000000391 0.000000505 -0.000000465 37 1 -0.000000340 0.000000189 -0.000000922 38 1 -0.000000147 0.000000450 0.000000500 39 1 -0.000000406 0.000000908 0.000000472 40 1 0.000000056 0.000000135 0.000000626 41 1 -0.000000521 0.000001257 0.000000771 42 1 0.000000552 -0.000000364 0.000001131 43 1 0.000000443 -0.000001187 -0.000000815 44 1 0.000000153 0.000000530 0.000001706 45 1 0.000000298 -0.000000976 -0.000001120 46 1 -0.000000224 0.000000146 -0.000000487 47 1 0.000000211 -0.000000851 -0.000001250 48 1 -0.000000312 0.000000301 -0.000000660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001747 RMS 0.000000589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000044 Search for a local minimum. Step number 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 96 DE= 3.46D-11 DEPred=-4.49D-12 R=-7.70D+00 Trust test=-7.70D+00 RLast= 7.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00112 0.00333 0.00370 0.00481 0.00546 Eigenvalues --- 0.00836 0.01008 0.01345 0.01425 0.01524 Eigenvalues --- 0.01813 0.01864 0.01916 0.02049 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02164 0.02172 Eigenvalues --- 0.02177 0.02196 0.02201 0.02214 0.02223 Eigenvalues --- 0.02242 0.02244 0.02255 0.02265 0.02443 Eigenvalues --- 0.02483 0.02507 0.02657 0.02817 0.04006 Eigenvalues --- 0.04788 0.04995 0.05090 0.05519 0.05650 Eigenvalues --- 0.05694 0.05703 0.05973 0.06604 0.06737 Eigenvalues --- 0.07463 0.08023 0.08344 0.09214 0.12521 Eigenvalues --- 0.14621 0.15225 0.15852 0.15948 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16005 0.16016 Eigenvalues --- 0.16023 0.16089 0.16240 0.16642 0.17079 Eigenvalues --- 0.17440 0.19585 0.20419 0.21849 0.22264 Eigenvalues --- 0.22697 0.22846 0.23401 0.23900 0.24100 Eigenvalues --- 0.24606 0.24738 0.24843 0.24998 0.25061 Eigenvalues --- 0.25198 0.25747 0.25871 0.26484 0.27393 Eigenvalues --- 0.28282 0.29100 0.29603 0.31726 0.32010 Eigenvalues --- 0.32882 0.33547 0.34235 0.34426 0.34454 Eigenvalues --- 0.34480 0.34644 0.34773 0.35084 0.35330 Eigenvalues --- 0.35352 0.35377 0.35446 0.35485 0.35545 Eigenvalues --- 0.35700 0.35902 0.35996 0.36096 0.36222 Eigenvalues --- 0.37240 0.41215 0.41942 0.42345 0.42810 Eigenvalues --- 0.42957 0.44755 0.45097 0.45391 0.46030 Eigenvalues --- 0.46500 0.46692 0.47047 0.47475 0.47772 Eigenvalues --- 0.48706 0.49164 0.49744 0.50340 0.52604 Eigenvalues --- 0.52865 0.54002 0.55272 0.56327 0.60708 Eigenvalues --- 0.64572 0.66247 1.26309 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-3.75243740D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.26519 0.73481 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 -0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 -0.00000 0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 -0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 0.00000 -0.00000 0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 -0.00000 0.00000 -0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 -0.00000 0.00000 -0.00000 2.55202 R8 2.72854 0.00000 0.00000 -0.00000 0.00000 2.72854 R9 2.53587 -0.00000 -0.00000 0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 -0.00000 0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 -0.00000 0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 -0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 -0.00000 0.00000 2.92833 R18 2.89452 -0.00000 -0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 0.00000 0.00000 -0.00000 0.00000 2.06981 R22 2.06479 0.00000 0.00000 -0.00000 0.00000 2.06479 R23 2.05781 -0.00000 -0.00000 0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 -0.00000 -0.00000 0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 -0.00000 0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 -0.00000 0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 -0.00000 0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 -0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 -0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 -0.00000 -0.00000 0.00000 -0.00000 2.04929 R32 2.59495 0.00000 0.00000 -0.00000 0.00000 2.59495 R33 2.77375 0.00000 0.00000 -0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 0.00000 0.00000 -0.00000 0.00000 2.04808 R36 2.62288 -0.00000 -0.00000 -0.00000 -0.00000 2.62288 R37 2.04953 0.00000 0.00000 -0.00000 0.00000 2.04954 R38 2.04242 -0.00000 -0.00000 0.00000 -0.00000 2.04242 R39 2.04294 0.00000 -0.00000 0.00000 -0.00000 2.04294 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 -0.00000 0.00000 2.65148 R42 2.04292 0.00000 0.00000 -0.00000 0.00000 2.04292 R43 2.61881 -0.00000 -0.00000 0.00000 -0.00000 2.61881 R44 2.05148 -0.00000 -0.00000 0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 -0.00000 0.00000 2.61995 R46 2.05021 0.00000 -0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 -0.00000 0.00000 0.00000 2.05093 R49 2.64942 0.00000 -0.00000 0.00000 -0.00000 2.64942 R50 2.05108 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0.00000 0.00000 0.00318 D80 -3.13574 -0.00000 0.00000 -0.00000 0.00000 -3.13574 D81 0.00111 -0.00000 -0.00000 0.00000 0.00000 0.00111 D82 -3.14126 -0.00000 -0.00000 0.00000 -0.00000 -3.14126 D83 3.13550 0.00000 0.00000 0.00000 0.00000 3.13550 D84 -0.00688 0.00000 -0.00000 0.00000 -0.00000 -0.00688 D85 0.00364 0.00000 -0.00000 -0.00000 -0.00000 0.00364 D86 -3.12485 -0.00000 -0.00000 0.00000 -0.00000 -3.12485 D87 3.12882 0.00000 0.00000 -0.00000 0.00000 3.12882 D88 0.00033 -0.00000 -0.00000 -0.00000 -0.00000 0.00033 D89 -2.95858 -0.00000 -0.00002 -0.00000 -0.00002 -2.95860 D90 0.18582 -0.00000 -0.00002 -0.00000 -0.00002 0.18580 D91 0.20003 -0.00000 -0.00003 -0.00000 -0.00003 0.20000 D92 -2.93875 -0.00000 -0.00003 -0.00000 -0.00003 -2.93878 D93 -3.14129 0.00000 0.00000 -0.00000 0.00000 -3.14129 D94 0.00085 0.00000 0.00000 -0.00000 0.00000 0.00085 D95 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13924 -0.00000 -0.00000 -0.00000 -0.00000 3.13924 D98 -0.00291 -0.00000 -0.00000 -0.00000 -0.00000 -0.00291 D99 -0.00158 0.00000 -0.00000 -0.00000 -0.00000 -0.00158 D100 3.13945 0.00000 -0.00000 -0.00000 -0.00000 3.13945 D101 -3.12983 0.00000 -0.00000 0.00000 -0.00000 -3.12983 D102 0.02596 -0.00000 -0.00000 -0.00000 -0.00000 0.02596 D103 0.00896 0.00000 -0.00000 -0.00000 -0.00000 0.00896 D104 -3.11844 -0.00000 -0.00000 -0.00000 -0.00000 -3.11844 D105 3.13140 0.00000 0.00000 -0.00000 0.00000 3.13140 D106 -0.00692 -0.00000 0.00000 -0.00000 0.00000 -0.00692 D107 -0.00746 0.00000 0.00000 -0.00000 0.00000 -0.00746 D108 3.13740 -0.00000 0.00000 0.00000 0.00000 3.13740 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13922 -0.00000 -0.00000 -0.00000 -0.00000 -3.13922 D111 3.12324 0.00000 0.00000 0.00000 0.00000 3.12324 D112 -0.01164 0.00000 0.00000 0.00000 0.00000 -0.01164 D113 0.00137 -0.00000 -0.00000 0.00000 -0.00000 0.00137 D114 -3.13818 -0.00000 -0.00000 0.00000 -0.00000 -3.13818 D115 3.13963 0.00000 -0.00000 0.00000 -0.00000 3.13963 D116 0.00008 0.00000 -0.00000 0.00000 -0.00000 0.00008 D117 -0.00189 0.00000 0.00000 -0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 -0.00000 0.00000 -3.14053 D119 3.13304 0.00000 0.00000 0.00000 0.00000 3.13304 D120 -0.00560 0.00000 0.00000 -0.00000 0.00000 -0.00560 D121 0.00336 0.00000 -0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 -0.00000 0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 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=-1.572945D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664390 2.622771 2 9 0 -3.555854 -0.969131 1.768338 3 9 0 -6.961811 -0.892987 -1.449286 4 8 0 -0.770954 0.251592 -1.224664 5 7 0 -2.109162 1.983784 0.749141 6 7 0 1.548944 -1.080075 0.259551 7 7 0 -1.832916 2.689717 -0.368497 8 7 0 -3.694811 3.487536 0.625645 9 7 0 8.590530 0.979999 -1.725805 10 6 0 -1.492861 -0.226084 -0.115076 11 6 0 -0.877928 -1.596628 0.293744 12 6 0 -1.355129 0.789131 1.047528 13 6 0 -2.971501 -0.419450 -0.464913 14 6 0 -0.803467 -2.546283 -0.903092 15 6 0 0.481907 -1.425984 0.908981 16 6 0 -3.932428 -0.776908 0.480846 17 6 0 -3.422347 -0.231628 -1.772448 18 6 0 2.645810 -0.977208 1.082637 19 6 0 -5.275403 -0.941796 0.182408 20 6 0 -4.759811 -0.387373 -2.124195 21 6 0 -3.227284 2.461612 1.316806 22 6 0 2.399120 -1.256204 2.404362 23 6 0 -5.667104 -0.739846 -1.134730 24 6 0 3.931034 -0.573823 0.499593 25 6 0 -2.812042 3.580255 -0.395618 26 6 0 5.129830 -0.655480 1.223752 27 6 0 3.964124 -0.089721 -0.816939 28 6 0 6.329469 -0.255680 0.656726 29 6 0 5.158986 0.311299 -1.394558 30 6 0 6.349581 0.232047 -0.658455 31 6 0 7.584881 0.644223 -1.247512 32 1 0 -1.542632 -2.019849 1.054487 33 1 0 -0.300452 1.052195 1.158489 34 1 0 -1.726037 0.385129 1.988280 35 1 0 -0.126063 -2.143099 -1.657135 36 1 0 -1.792346 -2.676706 -1.350648 37 1 0 -0.432892 -3.524756 -0.586509 38 1 0 -0.969627 1.204761 -1.298565 39 1 0 -2.689632 0.037790 -2.525142 40 1 0 -5.988799 -1.215298 0.951092 41 1 0 -5.101276 -0.239686 -3.142957 42 1 0 -3.649759 2.040209 2.217957 43 1 0 3.081135 -1.233106 3.242842 44 1 0 -2.880755 4.322622 -1.178482 45 1 0 5.131367 -1.047039 2.236272 46 1 0 3.035143 -0.032089 -1.374370 47 1 0 7.254505 -0.322887 1.220357 48 1 0 5.179378 0.688111 -2.412230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443494 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558925 4.266601 6.299780 0.000000 5 N 4.998837 3.442584 6.054511 2.947405 0.000000 6 N 2.562469 5.324256 8.682631 3.059110 4.796735 7 N 5.879786 4.574029 6.348971 2.793786 1.350469 8 N 7.090679 4.602927 5.845307 4.737501 2.188791 9 N 9.348451 12.788385 15.667159 9.403144 11.027981 10 C 3.819709 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367645 2.394352 3.813486 12 C 3.595586 2.907618 6.363842 2.406878 1.443882 13 C 4.992525 2.372978 4.137125 2.422793 2.827205 14 C 3.952138 4.147237 6.399759 2.816481 4.995620 15 C 1.750776 4.153399 7.826523 2.989375 4.285523 16 C 5.224042 1.355136 3.593891 3.736507 3.319292 17 C 6.226583 3.619240 3.615195 2.750174 3.604292 18 C 2.538183 6.239462 9.936001 4.302076 5.611457 19 C 6.539888 2.339395 2.347080 4.867657 4.348021 20 C 7.383138 4.115795 2.357955 4.138648 4.572131 21 C 5.877053 3.475894 5.731605 4.168551 1.341924 22 C 1.713894 5.995719 10.129638 5.049024 5.793262 23 C 7.492605 3.596909 1.341143 4.996330 4.860667 24 C 3.977811 7.603911 11.070415 5.075733 6.564114 25 C 7.021219 5.092433 6.191985 3.991661 2.086440 26 C 4.708228 8.708390 12.385852 6.452656 7.719713 27 C 4.964739 8.000442 10.973657 4.764839 6.605818 28 C 6.082118 9.973178 13.472178 7.362945 8.731221 29 C 6.284174 9.359051 12.180601 5.932674 7.760066 30 C 6.762409 10.268875 13.382238 7.143038 8.752157 31 C 8.187732 11.653936 14.629080 8.365086 9.987768 32 H 2.799489 2.380473 6.075048 3.308997 4.055030 33 H 3.259627 3.880118 7.413362 2.557686 2.075297 34 H 3.275452 2.287056 6.392478 3.354552 2.058627 35 H 4.394585 4.987537 6.952225 2.517431 5.172427 36 H 4.823997 3.969111 5.469438 3.103875 5.121490 37 H 3.893218 4.672196 7.092065 3.844780 5.910826 38 H 5.153867 4.562923 6.350554 0.976455 2.469517 39 H 6.420449 4.494241 4.502813 2.327720 3.852891 40 H 6.956524 2.578315 2.610068 5.840512 5.032544 41 H 8.336567 5.200119 2.599406 4.761606 5.389340 42 H 5.765105 3.044192 5.746477 4.830974 2.129330 43 H 2.451460 6.803930 11.090199 6.082888 6.595916 44 H 7.966711 6.094437 6.628041 4.585486 3.127499 45 H 4.442547 8.700163 12.643261 6.964331 7.988911 46 H 4.885519 7.361786 10.034234 3.819589 5.919199 47 H 6.788877 10.843513 14.476037 8.409289 9.655104 48 H 7.107344 9.824860 12.281515 6.083364 8.049587 6 7 8 9 10 6 N 0.000000 7 N 5.103210 0.000000 8 N 6.963768 2.256432 0.000000 9 N 7.600624 10.649585 12.757221 0.000000 10 C 3.181544 2.946482 4.380437 10.282211 0.000000 11 C 2.481472 4.441095 5.821831 10.018448 1.556813 12 C 3.542384 2.417774 3.596316 10.326856 1.549607 13 C 4.625548 3.312490 4.120320 11.714473 1.531716 14 C 3.005884 5.362951 6.863226 10.067706 2.545497 15 C 1.296140 4.891764 6.455071 8.858929 2.527481 16 C 5.494207 4.140871 4.273513 12.836686 2.570995 17 C 5.437151 3.609935 4.433652 12.073916 2.543586 18 C 1.375197 5.967505 7.768286 6.859861 4.373477 19 C 6.826183 5.034093 4.723739 14.127939 3.861135 20 C 6.779562 4.595397 4.869370 13.426095 3.838689 21 C 6.039345 2.199213 1.322424 12.292819 3.504600 22 C 2.313879 6.416321 7.924829 7.771257 4.749341 23 C 7.357385 5.200962 4.985942 14.373147 4.327580 24 C 2.447093 6.680374 8.640836 5.392371 5.469678 25 C 6.416083 1.323813 1.353091 11.770701 4.038212 26 C 3.732655 7.887042 9.767119 4.832299 6.770294 27 C 2.823601 6.444536 8.575377 4.834664 5.503625 28 C 4.867319 8.737905 10.700412 3.509382 7.860369 29 C 4.207660 7.456298 9.620781 3.511749 6.795066 30 C 5.060684 8.548537 10.636585 2.592396 7.874582 31 C 6.455771 9.677377 11.782385 1.163117 9.189409 32 H 3.327603 4.928403 5.928497 10.927492 2.141950 33 H 2.962251 2.713229 4.211471 9.347402 2.162824 34 H 3.982565 3.298021 3.918900 10.980886 2.202739 35 H 2.758505 5.284888 7.046353 9.259452 2.814432 36 H 4.038093 5.455709 6.747073 11.014371 2.760775 37 H 3.258827 6.373953 7.828262 10.149530 3.496716 38 H 3.740508 1.953303 4.042311 9.572338 1.929180 39 H 5.193233 3.523889 4.778974 11.347633 2.703758 40 H 7.570606 5.853360 5.242609 14.984724 4.725327 41 H 7.517229 5.192418 5.483857 13.818882 4.710510 42 H 6.371660 3.226844 2.152265 12.903565 3.902735 43 H 3.357239 7.251083 8.663003 7.742011 5.762911 44 H 7.132974 2.102480 2.148238 11.960898 4.873173 45 H 4.091732 8.321623 10.052757 5.636731 7.076949 46 H 2.444741 5.667275 7.853668 5.657752 4.703857 47 H 5.835230 9.704714 11.608640 3.487455 8.849247 48 H 4.841999 7.573345 9.788601 3.491752 7.115578 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482293 17 C 3.550555 3.642472 1.395775 3.601657 4.884644 18 C 3.663709 4.373637 5.853220 4.278158 2.216762 19 C 4.447357 4.371851 2.449456 4.873489 5.823140 20 C 4.730511 4.799567 2.439733 4.669543 6.144467 21 C 4.799525 2.524810 3.397126 5.990146 5.388676 22 C 3.912754 4.485397 6.146257 4.781226 2.437355 23 C 5.070583 5.068840 2.795994 5.193441 6.515971 24 C 4.920836 5.486474 6.971305 5.317295 3.576347 25 C 5.569213 3.463472 4.003482 6.467330 6.133067 26 C 6.151735 6.646251 8.278820 6.580473 4.721859 27 C 5.191325 5.704653 6.952376 5.363958 4.109772 28 C 7.340059 7.765140 9.369788 7.652364 5.968854 29 C 6.552472 6.973221 8.216025 6.630095 5.495408 30 C 7.515826 7.910960 9.345827 7.677569 6.295675 31 C 8.889096 9.231034 10.638659 8.981222 7.706391 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741915 1.088946 2.866476 4.219519 3.052873 35 H 2.160986 4.174180 3.533960 1.090877 2.732916 36 H 2.169506 4.237268 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709343 3.775491 3.728408 39 H 3.728232 3.887079 2.129099 3.586934 4.898418 40 H 5.167060 5.049547 3.426738 5.665437 6.474272 41 H 5.611495 5.714214 3.426394 5.367359 6.999817 42 H 4.961071 2.863639 3.702398 6.235241 5.549647 43 H 4.950102 5.346895 7.144500 5.831238 3.498585 44 H 6.419992 4.446146 4.796318 7.181422 6.979361 45 H 6.339329 6.845383 8.564271 6.879360 4.850029 46 H 4.532385 5.080795 6.087440 4.612830 3.698060 47 H 8.283568 8.682872 10.364394 8.624584 6.868905 48 H 7.016644 7.394587 8.453140 6.966580 6.129117 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418197 4.103058 6.809813 4.130961 4.722906 22 C 6.634617 7.237747 1.373191 7.995889 8.515456 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866106 7.703991 1.467808 9.219245 9.080188 25 C 4.583483 4.098608 7.262496 5.181814 4.745930 26 C 9.093469 9.071747 2.508740 10.461130 10.444406 27 C 8.031936 7.449368 2.476685 9.332394 8.826355 28 C 10.276630 10.049845 3.777743 11.634808 11.433415 29 C 9.346397 8.606791 3.756700 10.627019 9.970108 30 C 10.394023 9.846145 4.267507 11.714317 11.222774 31 C 11.732657 11.054490 5.696758 13.036373 12.418703 32 H 2.754104 3.837007 4.316358 3.981996 4.808247 33 H 4.122629 4.470439 3.578364 5.447832 5.721386 34 H 2.913906 4.171442 4.667890 4.197606 5.168461 35 H 4.574478 3.812152 4.068038 5.598459 4.977181 36 H 3.397580 2.968707 5.339139 4.182326 3.826913 37 H 4.575661 4.603041 4.330642 5.541916 5.561464 38 H 3.983905 2.881600 4.847937 5.033954 4.193096 39 H 3.353242 1.084438 6.520218 3.869965 2.151084 40 H 2.154526 3.869361 8.638892 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321687 4.597422 7.073044 3.959612 5.097024 43 H 7.551609 8.273534 2.218441 8.904091 9.539433 44 H 5.464850 4.624642 7.983970 5.941419 5.158418 45 H 9.236172 9.481601 2.741121 10.608029 10.829784 46 H 7.248697 6.472824 2.661148 8.503898 7.838990 47 H 11.220538 11.088750 4.656949 12.588049 12.471326 48 H 9.671669 8.674383 4.626699 10.894549 10.001355 21 22 23 24 25 21 C 0.000000 22 C 6.830912 0.000000 23 C 4.712970 8.823592 0.000000 24 C 7.818134 2.537824 9.737701 0.000000 25 C 2.087147 7.641168 5.230767 7.970373 0.000000 26 C 8.919993 3.035043 11.051848 1.402920 9.145335 27 C 7.923289 3.766523 9.658374 1.403105 7.717685 28 C 9.957455 4.416211 12.139254 2.424540 9.969406 29 C 9.072203 4.950325 10.880103 2.424688 8.673019 30 C 10.029405 5.215543 12.065328 2.799977 9.757814 31 C 11.259731 6.621172 13.324544 4.229256 10.837067 32 H 4.794826 4.235886 4.841730 5.688578 5.922446 33 H 3.252364 3.764120 6.105016 4.580781 3.887727 34 H 2.648849 4.459150 5.152744 5.927751 4.131731 35 H 6.298036 4.864041 5.739787 4.855321 6.446913 36 H 5.964618 5.803992 4.337256 6.372017 6.411039 37 H 6.875161 4.702332 5.954263 5.378799 7.495197 38 H 3.676528 5.578214 5.086711 5.514817 3.138914 39 H 4.574336 7.202072 3.376877 7.304541 4.135083 40 H 4.612958 8.512981 2.163377 9.950800 5.907854 41 H 5.540608 9.384136 2.145529 9.744868 5.232629 42 H 1.080805 6.891301 4.799885 8.200876 3.147107 43 H 7.560205 1.081076 9.794801 2.946591 8.434238 44 H 3.132076 8.475681 5.778775 8.555208 1.081067 45 H 9.111701 2.745392 11.316580 2.163512 9.562241 46 H 7.258027 4.022660 8.734268 2.146587 6.942374 47 H 10.845766 5.084064 13.141091 3.409975 10.917017 48 H 9.366055 5.891499 11.014410 3.410213 8.734645 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812629 6.127968 8.077157 7.506248 8.384047 33 H 5.692835 4.836620 6.776293 6.072268 6.942397 34 H 6.976409 6.361812 8.189923 7.671544 8.499662 35 H 6.175511 4.653162 7.112678 5.833075 6.969408 36 H 7.656985 6.333584 8.709466 7.566448 8.673578 37 H 6.515648 5.584470 7.613278 6.829156 7.753753 38 H 6.857547 5.123430 7.696288 6.194141 7.411256 39 H 8.699358 6.870712 9.568417 7.934346 9.231990 40 H 11.136052 10.171210 12.359095 11.493724 12.526814 41 H 11.131782 9.360252 12.045737 10.422738 11.726782 42 H 9.237769 8.468672 10.358259 9.676435 10.560777 43 H 2.933860 4.309155 4.265563 5.311133 5.296182 44 H 9.732507 8.151801 10.447826 8.987483 10.109518 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254317 3.315311 0.000000 34 H 9.860561 2.586412 1.779276 0.000000 35 H 8.209483 3.061822 4.262400 4.716026 0.000000 36 H 9.948447 2.505693 4.735634 4.530747 1.776280 37 H 9.061015 2.487798 4.900107 4.856847 1.774644 38 H 8.573005 4.032778 2.551115 3.470922 3.471071 39 H 10.371390 4.285235 4.506256 4.628189 3.475860 40 H 13.875751 4.519556 6.127139 4.669932 6.483466 41 H 12.857394 5.783724 6.574139 6.173510 5.530225 42 H 11.839569 4.719928 3.649179 2.548087 6.703196 43 H 6.631091 5.175624 4.582822 5.225085 5.926549 44 H 11.093463 6.855922 4.776515 5.183204 7.044358 45 H 4.584413 6.847280 5.922251 7.009750 6.633290 46 H 4.601479 5.550365 4.326342 5.843827 3.811763 47 H 2.671109 8.960849 7.679326 9.041080 8.128095 48 H 2.673002 8.033468 6.550659 8.193964 6.060828 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812841 0.000000 39 H 3.090801 4.641435 2.413448 0.000000 40 H 5.004391 6.210146 6.009137 4.953679 0.000000 41 H 4.483353 6.254673 4.749604 2.504938 4.301250 42 H 6.199533 7.012996 4.499668 5.237224 4.204091 43 H 6.850909 5.680139 6.555626 8.257516 9.355005 44 H 7.085540 8.241591 3.658947 4.495532 6.698029 45 H 7.966155 6.713282 7.401878 9.220409 11.195449 46 H 5.504472 4.984648 4.192102 5.839710 9.393576 47 H 9.695156 8.521315 8.735847 10.632249 13.276069 48 H 7.813699 7.251144 6.270362 7.896645 11.817914 41 42 43 44 45 41 H 0.000000 42 H 6.003683 0.000000 43 H 10.426752 7.554463 0.000000 44 H 5.441004 4.163721 9.271373 0.000000 45 H 11.588568 9.308041 2.291563 10.231711 0.000000 46 H 8.329004 7.866838 4.771080 7.348451 4.296628 47 H 13.103845 11.201893 4.726094 11.404327 2.462558 48 H 10.348267 10.060838 6.330367 8.927349 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3649295376 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3105856297 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1888. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2784 2602. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1888. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 809 242. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000330 -0.000000817 -0.000000600 2 9 0.000000233 -0.000000269 0.000000313 3 9 -0.000000268 0.000000902 0.000000890 4 8 -0.000000174 0.000000400 0.000000222 5 7 0.000000280 -0.000000023 0.000000849 6 7 -0.000000006 -0.000000188 -0.000000565 7 7 0.000000121 0.000000217 0.000001119 8 7 0.000000321 0.000000097 0.000001639 9 7 -0.000000183 -0.000000122 -0.000001100 10 6 -0.000000008 0.000000129 0.000000183 11 6 -0.000000059 -0.000000023 -0.000000311 12 6 0.000000226 -0.000000200 0.000000474 13 6 -0.000000081 0.000000329 0.000000382 14 6 -0.000000309 0.000000297 -0.000000595 15 6 0.000000020 -0.000000324 -0.000000443 16 6 0.000000013 0.000000122 0.000000430 17 6 -0.000000293 0.000000743 0.000000496 18 6 0.000000155 -0.000000506 -0.000000669 19 6 -0.000000021 0.000000313 0.000000590 20 6 -0.000000366 0.000000935 0.000000680 21 6 0.000000407 -0.000000205 0.000001290 22 6 0.000000313 -0.000000877 -0.000000743 23 6 -0.000000243 0.000000715 0.000000720 24 6 0.000000057 -0.000000435 -0.000000796 25 6 0.000000273 0.000000247 0.000001485 26 6 0.000000099 -0.000000738 -0.000001012 27 6 -0.000000119 -0.000000076 -0.000000608 28 6 0.000000106 -0.000000663 -0.000001052 29 6 -0.000000221 0.000000025 -0.000000741 30 6 -0.000000084 -0.000000267 -0.000000966 31 6 -0.000000140 -0.000000193 -0.000001022 32 1 0.000000036 -0.000000207 -0.000000314 33 1 0.000000272 -0.000000332 0.000000370 34 1 0.000000361 -0.000000465 0.000000407 35 1 -0.000000413 0.000000473 -0.000000578 36 1 -0.000000400 0.000000504 -0.000000467 37 1 -0.000000335 0.000000186 -0.000000928 38 1 -0.000000114 0.000000428 0.000000517 39 1 -0.000000394 0.000000906 0.000000462 40 1 0.000000079 0.000000141 0.000000630 41 1 -0.000000512 0.000001256 0.000000773 42 1 0.000000507 -0.000000395 0.000001203 43 1 0.000000435 -0.000001171 -0.000000847 44 1 0.000000124 0.000000544 0.000001719 45 1 0.000000307 -0.000001022 -0.000001125 46 1 -0.000000210 0.000000175 -0.000000484 47 1 0.000000201 -0.000000885 -0.000001252 48 1 -0.000000322 0.000000321 -0.000000622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001719 RMS 0.000000588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000050 RMS 0.000000011 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 97 DE= -2.05D-11 DEPred=-1.57D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 5.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00143 0.00312 0.00369 0.00464 0.00547 Eigenvalues --- 0.00841 0.01008 0.01319 0.01418 0.01524 Eigenvalues --- 0.01813 0.01864 0.01916 0.02049 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02163 0.02173 Eigenvalues --- 0.02177 0.02196 0.02201 0.02214 0.02223 Eigenvalues --- 0.02242 0.02244 0.02255 0.02264 0.02442 Eigenvalues --- 0.02478 0.02508 0.02644 0.02819 0.04003 Eigenvalues --- 0.04774 0.04993 0.05075 0.05499 0.05649 Eigenvalues --- 0.05687 0.05701 0.05950 0.06595 0.06744 Eigenvalues --- 0.07454 0.08030 0.08334 0.09212 0.12508 Eigenvalues --- 0.14614 0.15149 0.15840 0.15941 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16005 0.16015 Eigenvalues --- 0.16026 0.16087 0.16238 0.16640 0.17078 Eigenvalues --- 0.17428 0.19588 0.20390 0.21839 0.22253 Eigenvalues --- 0.22683 0.22826 0.23394 0.23878 0.24072 Eigenvalues --- 0.24602 0.24694 0.24842 0.24997 0.25047 Eigenvalues --- 0.25183 0.25747 0.25870 0.26480 0.27393 Eigenvalues --- 0.28282 0.29077 0.29604 0.31696 0.31968 Eigenvalues --- 0.32874 0.33528 0.34246 0.34424 0.34454 Eigenvalues --- 0.34480 0.34646 0.34764 0.35081 0.35327 Eigenvalues --- 0.35349 0.35377 0.35445 0.35484 0.35545 Eigenvalues --- 0.35702 0.35901 0.35987 0.36102 0.36220 Eigenvalues --- 0.37257 0.41209 0.41954 0.42338 0.42773 Eigenvalues --- 0.42934 0.44768 0.45041 0.45364 0.46063 Eigenvalues --- 0.46494 0.46686 0.47034 0.47475 0.47777 Eigenvalues --- 0.48681 0.49196 0.49722 0.50326 0.52616 Eigenvalues --- 0.52868 0.53981 0.55198 0.56336 0.60712 Eigenvalues --- 0.64590 0.66119 1.26292 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.27145961D-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= 1.42864350D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000816 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 -0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 -0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 -0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59495 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 -0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 -0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 -0.00000 0.00000 -0.00000 -0.00000 2.09060 A4 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 -0.00000 0.00000 -0.00000 -0.00000 2.26832 A6 1.95702 0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 -0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 -0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 -0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 -0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 -0.00000 0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 0.00000 0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 -0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88470 A21 1.91835 -0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 0.00000 0.00000 -0.00000 -0.00000 1.90272 A23 1.88349 0.00000 0.00000 0.00000 0.00000 1.88349 A24 1.89623 -0.00000 0.00000 0.00000 0.00000 1.89623 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90749 -0.00000 0.00000 -0.00000 -0.00000 1.90749 A27 2.14424 0.00000 0.00000 0.00000 0.00000 2.14424 A28 2.10457 0.00000 0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 -0.00000 0.00000 -0.00000 -0.00000 2.03435 A30 1.91942 -0.00000 0.00000 -0.00000 -0.00000 1.91942 A31 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A32 1.92369 -0.00000 0.00000 0.00000 0.00000 1.92369 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89705 0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89485 0.00000 0.00000 -0.00000 -0.00000 1.89485 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12173 0.00000 0.00000 -0.00000 -0.00000 2.12173 A38 2.17768 0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04553 0.00000 0.00000 -0.00000 -0.00000 2.04553 A41 2.15577 0.00000 0.00000 0.00000 0.00000 2.15577 A42 2.13192 -0.00000 0.00000 -0.00000 -0.00000 2.13191 A43 2.05488 0.00000 0.00000 -0.00000 -0.00000 2.05488 A44 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637 A45 2.00160 -0.00000 0.00000 0.00000 0.00000 2.00160 A46 2.07282 -0.00000 0.00000 0.00000 0.00000 2.07282 A47 2.20865 0.00000 0.00000 -0.00000 -0.00000 2.20865 A48 2.04913 0.00000 0.00000 -0.00000 -0.00000 2.04913 A49 2.11211 0.00000 0.00000 -0.00000 -0.00000 2.11211 A50 2.12194 -0.00000 0.00000 0.00000 0.00000 2.12194 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12322 -0.00000 0.00000 -0.00000 -0.00000 2.12322 A53 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 1.92807 -0.00000 0.00000 -0.00000 -0.00000 1.92807 A55 2.14073 0.00000 0.00000 0.00000 0.00000 2.14073 A56 2.21437 0.00000 0.00000 0.00000 0.00000 2.21437 A57 1.92199 0.00000 0.00000 -0.00000 -0.00000 1.92199 A58 2.11025 -0.00000 0.00000 0.00000 0.00000 2.11025 A59 2.25088 0.00000 0.00000 -0.00000 -0.00000 2.25088 A60 2.06926 -0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08615 0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 -0.00000 0.00000 0.00000 0.00000 2.12777 A63 2.12607 -0.00000 0.00000 -0.00000 -0.00000 2.12607 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.07631 0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 0.00000 0.00000 -0.00000 -0.00000 2.00532 A67 2.12209 -0.00000 0.00000 0.00000 0.00000 2.12209 A68 2.15574 -0.00000 0.00000 -0.00000 -0.00000 2.15574 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 0.00000 0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 -0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07171 -0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 -0.00000 0.00000 -0.00000 -0.00000 2.10427 A75 2.09013 -0.00000 0.00000 -0.00000 -0.00000 2.09013 A76 2.10304 0.00000 0.00000 0.00000 0.00000 2.10304 A77 2.08999 -0.00000 0.00000 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-0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.395608D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664390 2.622772 2 9 0 -3.555853 -0.969128 1.768340 3 9 0 -6.961812 -0.892988 -1.449284 4 8 0 -0.770954 0.251588 -1.224665 5 7 0 -2.109160 1.983785 0.749137 6 7 0 1.548943 -1.080076 0.259551 7 7 0 -1.832914 2.689716 -0.368502 8 7 0 -3.694809 3.487538 0.625638 9 7 0 8.590529 0.980005 -1.725803 10 6 0 -1.492861 -0.226085 -0.115077 11 6 0 -0.877929 -1.596629 0.293746 12 6 0 -1.355128 0.789132 1.047526 13 6 0 -2.971501 -0.419451 -0.464912 14 6 0 -0.803468 -2.546285 -0.903089 15 6 0 0.481907 -1.425985 0.908982 16 6 0 -3.932428 -0.776907 0.480847 17 6 0 -3.422348 -0.231632 -1.772448 18 6 0 2.645810 -0.977208 1.082637 19 6 0 -5.275403 -0.941795 0.182410 20 6 0 -4.759811 -0.387377 -2.124194 21 6 0 -3.227282 2.461614 1.316801 22 6 0 2.399121 -1.256204 2.404363 23 6 0 -5.667104 -0.739847 -1.134728 24 6 0 3.931034 -0.573823 0.499593 25 6 0 -2.812039 3.580254 -0.395625 26 6 0 5.129832 -0.655494 1.223747 27 6 0 3.964121 -0.089706 -0.816933 28 6 0 6.329470 -0.255693 0.656722 29 6 0 5.158983 0.311316 -1.394551 30 6 0 6.349580 0.232050 -0.658454 31 6 0 7.584880 0.644228 -1.247510 32 1 0 -1.542633 -2.019848 1.054490 33 1 0 -0.300450 1.052196 1.158486 34 1 0 -1.726036 0.385132 1.988278 35 1 0 -0.126064 -2.143102 -1.657133 36 1 0 -1.792348 -2.676709 -1.350645 37 1 0 -0.432893 -3.524759 -0.586504 38 1 0 -0.969626 1.204758 -1.298567 39 1 0 -2.689633 0.037785 -2.525143 40 1 0 -5.988799 -1.215296 0.951095 41 1 0 -5.101277 -0.239691 -3.142956 42 1 0 -3.649758 2.040213 2.217952 43 1 0 3.081135 -1.233104 3.242843 44 1 0 -2.880751 4.322621 -1.178490 45 1 0 5.131370 -1.047066 2.236262 46 1 0 3.035138 -0.032064 -1.374360 47 1 0 7.254508 -0.322910 1.220348 48 1 0 5.179373 0.688140 -2.412219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443494 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558926 4.266601 6.299780 0.000000 5 N 4.998839 3.442584 6.054511 2.947405 0.000000 6 N 2.562470 5.324256 8.682631 3.059110 4.796734 7 N 5.879787 4.574030 6.348972 2.793786 1.350469 8 N 7.090681 4.602928 5.845307 4.737501 2.188791 9 N 9.348451 12.788383 15.667159 9.403143 11.027975 10 C 3.819710 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367645 2.394353 3.813486 12 C 3.595588 2.907618 6.363842 2.406878 1.443882 13 C 4.992525 2.372978 4.137125 2.422793 2.827205 14 C 3.952138 4.147238 6.399759 2.816481 4.995620 15 C 1.750776 4.153399 7.826522 2.989375 4.285523 16 C 5.224042 1.355136 3.593891 3.736507 3.319292 17 C 6.226584 3.619240 3.615195 2.750173 3.604292 18 C 2.538183 6.239462 9.936001 4.302077 5.611456 19 C 6.539889 2.339395 2.347080 4.867657 4.348021 20 C 7.383138 4.115795 2.357955 4.138648 4.572132 21 C 5.877055 3.475894 5.731605 4.168550 1.341924 22 C 1.713894 5.995719 10.129638 5.049025 5.793263 23 C 7.492605 3.596909 1.341143 4.996330 4.860667 24 C 3.977811 7.603911 11.070414 5.075733 6.564112 25 C 7.021221 5.092433 6.191987 3.991660 2.086440 26 C 4.708228 8.708391 12.385853 6.452658 7.719718 27 C 4.964738 8.000439 10.973656 4.764836 6.605806 28 C 6.082118 9.973179 13.472178 7.362946 8.731224 29 C 6.284173 9.359048 12.180600 5.932671 7.760055 30 C 6.762408 10.268874 13.382238 7.143038 8.752153 31 C 8.187732 11.653935 14.629080 8.365085 9.987764 32 H 2.799489 2.380473 6.075047 3.308997 4.055030 33 H 3.259629 3.880118 7.413362 2.557686 2.075297 34 H 3.275454 2.287056 6.392478 3.354552 2.058628 35 H 4.394584 4.987537 6.952225 2.517430 5.172427 36 H 4.823997 3.969112 5.469438 3.103875 5.121490 37 H 3.893217 4.672197 7.092065 3.844780 5.910826 38 H 5.153868 4.562923 6.350555 0.976455 2.469517 39 H 6.420449 4.494241 4.502813 2.327720 3.852891 40 H 6.956524 2.578315 2.610068 5.840512 5.032544 41 H 8.336567 5.200119 2.599406 4.761606 5.389341 42 H 5.765107 3.044191 5.746476 4.830973 2.129330 43 H 2.451460 6.803930 11.090199 6.082888 6.595916 44 H 7.966712 6.094437 6.628043 4.585486 3.127499 45 H 4.442547 8.700165 12.643261 6.964334 7.988922 46 H 4.885518 7.361781 10.034232 3.819582 5.919180 47 H 6.788877 10.843514 14.476038 8.409292 9.655111 48 H 7.107343 9.824856 12.281514 6.083359 8.049571 6 7 8 9 10 6 N 0.000000 7 N 5.103209 0.000000 8 N 6.963767 2.256432 0.000000 9 N 7.600624 10.649579 12.757214 0.000000 10 C 3.181544 2.946482 4.380437 10.282210 0.000000 11 C 2.481472 4.441095 5.821831 10.018448 1.556813 12 C 3.542383 2.417774 3.596316 10.326852 1.549607 13 C 4.625548 3.312491 4.120320 11.714472 1.531716 14 C 3.005885 5.362951 6.863226 10.067709 2.545497 15 C 1.296140 4.891764 6.455071 8.858929 2.527481 16 C 5.494207 4.140872 4.273513 12.836685 2.570995 17 C 5.437151 3.609936 4.433652 12.073916 2.543586 18 C 1.375197 5.967504 7.768285 6.859861 4.373477 19 C 6.826183 5.034094 4.723740 14.127938 3.861135 20 C 6.779562 4.595398 4.869370 13.426095 3.838689 21 C 6.039344 2.199213 1.322424 12.292813 3.504600 22 C 2.313879 6.416321 7.924830 7.771257 4.749341 23 C 7.357385 5.200963 4.985942 14.373147 4.327580 24 C 2.447093 6.680372 8.640834 5.392371 5.469677 25 C 6.416082 1.323813 1.353091 11.770694 4.038212 26 C 3.732654 7.887047 9.767125 4.832300 6.770295 27 C 2.823602 6.444524 8.575365 4.834664 5.503621 28 C 4.867318 8.737907 10.700416 3.509382 7.860370 29 C 4.207661 7.456285 9.620768 3.511749 6.795063 30 C 5.060684 8.548532 10.636580 2.592396 7.874581 31 C 6.455771 9.677371 11.782379 1.163117 9.189408 32 H 3.327603 4.928404 5.928497 10.927493 2.141950 33 H 2.962250 2.713229 4.211471 9.347398 2.162824 34 H 3.982565 3.298021 3.918900 10.980882 2.202739 35 H 2.758506 5.284888 7.046353 9.259455 2.814431 36 H 4.038093 5.455710 6.747073 11.014373 2.760775 37 H 3.258828 6.373953 7.828262 10.149533 3.496716 38 H 3.740507 1.953302 4.042310 9.572335 1.929180 39 H 5.193233 3.523890 4.778973 11.347633 2.703758 40 H 7.570606 5.853361 5.242610 14.984723 4.725327 41 H 7.517229 5.192419 5.483856 13.818883 4.710510 42 H 6.371659 3.226844 2.152265 12.903560 3.902734 43 H 3.357239 7.251083 8.663004 7.742009 5.762912 44 H 7.132972 2.102480 2.148238 11.960891 4.873173 45 H 4.091730 8.321634 10.052770 5.636732 7.076951 46 H 2.444743 5.667254 7.853647 5.657752 4.703851 47 H 5.835229 9.704721 11.608649 3.487455 8.849249 48 H 4.842000 7.573325 9.788580 3.491752 7.115573 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482293 17 C 3.550555 3.642472 1.395775 3.601657 4.884644 18 C 3.663709 4.373637 5.853220 4.278158 2.216762 19 C 4.447357 4.371851 2.449456 4.873489 5.823140 20 C 4.730511 4.799567 2.439733 4.669543 6.144467 21 C 4.799525 2.524810 3.397126 5.990145 5.388676 22 C 3.912754 4.485398 6.146257 4.781226 2.437355 23 C 5.070583 5.068841 2.795994 5.193441 6.515971 24 C 4.920836 5.486473 6.971305 5.317296 3.576346 25 C 5.569213 3.463472 4.003482 6.467330 6.133067 26 C 6.151733 6.646255 8.278821 6.580469 4.721858 27 C 5.191326 5.704645 6.952374 5.363964 4.109773 28 C 7.340058 7.765142 9.369789 7.652361 5.968853 29 C 6.552473 6.973213 8.216022 6.630101 5.495409 30 C 7.515826 7.910957 9.345826 7.677571 6.295675 31 C 8.889096 9.231031 10.638658 8.981224 7.706391 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741916 1.088946 2.866475 4.219519 3.052873 35 H 2.160986 4.174179 3.533960 1.090877 2.732916 36 H 2.169506 4.237268 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709343 3.775491 3.728408 39 H 3.728232 3.887079 2.129099 3.586934 4.898418 40 H 5.167060 5.049547 3.426738 5.665438 6.474272 41 H 5.611495 5.714214 3.426394 5.367359 6.999817 42 H 4.961071 2.863639 3.702397 6.235241 5.549647 43 H 4.950102 5.346895 7.144500 5.831238 3.498585 44 H 6.419992 4.446146 4.796319 7.181422 6.979360 45 H 6.339327 6.845391 8.564273 6.879353 4.850027 46 H 4.532387 5.080781 6.087436 4.612841 3.698061 47 H 8.283567 8.682877 10.364395 8.624579 6.868905 48 H 7.016646 7.394575 8.453136 6.966589 6.129118 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418196 4.103058 6.809813 4.130961 4.722906 22 C 6.634617 7.237747 1.373191 7.995889 8.515456 23 C 2.370772 2.388284 8.606834 1.388908 1.387969 24 C 7.866105 7.703991 1.467808 9.219245 9.080188 25 C 4.583484 4.098608 7.262495 5.181816 4.745931 26 C 9.093469 9.071748 2.508740 10.461131 10.444407 27 C 8.031933 7.449367 2.476685 9.332392 8.826354 28 C 10.276631 10.049845 3.777742 11.634809 11.433416 29 C 9.346395 8.606790 3.756700 10.627017 9.970107 30 C 10.394022 9.846144 4.267507 11.714316 11.222774 31 C 11.732656 11.054490 5.696758 13.036372 12.418703 32 H 2.754104 3.837007 4.316358 3.981996 4.808246 33 H 4.122629 4.470439 3.578363 5.447832 5.721386 34 H 2.913906 4.171442 4.667890 4.197606 5.168461 35 H 4.574478 3.812152 4.068038 5.598459 4.977181 36 H 3.397581 2.968707 5.339139 4.182327 3.826913 37 H 4.575661 4.603041 4.330642 5.541916 5.561464 38 H 3.983905 2.881601 4.847936 5.033955 4.193096 39 H 3.353242 1.084438 6.520218 3.869965 2.151084 40 H 2.154526 3.869361 8.638892 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321686 4.597421 7.073044 3.959611 5.097022 43 H 7.551609 8.273534 2.218441 8.904091 9.539433 44 H 5.464851 4.624644 7.983969 5.941421 5.158420 45 H 9.236173 9.481602 2.741120 10.608031 10.829785 46 H 7.248693 6.472822 2.661148 8.503895 7.838988 47 H 11.220540 11.088752 4.656948 12.588050 12.471327 48 H 9.671665 8.674381 4.626699 10.894546 10.001354 21 22 23 24 25 21 C 0.000000 22 C 6.830913 0.000000 23 C 4.712969 8.823592 0.000000 24 C 7.818132 2.537824 9.737701 0.000000 25 C 2.087147 7.641168 5.230769 7.970370 0.000000 26 C 8.919999 3.035044 11.051848 1.402920 9.145340 27 C 7.923278 3.766522 9.658373 1.403105 7.717671 28 C 9.957458 4.416211 12.139254 2.424540 9.969409 29 C 9.072192 4.950324 10.880102 2.424688 8.673005 30 C 10.029401 5.215542 12.065327 2.799977 9.757808 31 C 11.259726 6.621171 13.324543 4.229256 10.837061 32 H 4.794826 4.235886 4.841729 5.688578 5.922446 33 H 3.252364 3.764120 6.105016 4.580779 3.887727 34 H 2.648849 4.459151 5.152743 5.927749 4.131731 35 H 6.298035 4.864041 5.739787 4.855322 6.446912 36 H 5.964618 5.803992 4.337256 6.372017 6.411039 37 H 6.875161 4.702332 5.954263 5.378799 7.495197 38 H 3.676527 5.578214 5.086711 5.514816 3.138913 39 H 4.574335 7.202072 3.376877 7.304541 4.135083 40 H 4.612958 8.512981 2.163377 9.950800 5.907855 41 H 5.540608 9.384136 2.145529 9.744868 5.232630 42 H 1.080805 6.891302 4.799884 8.200875 3.147107 43 H 7.560206 1.081076 9.794801 2.946590 8.434238 44 H 3.132076 8.475681 5.778776 8.555205 1.081067 45 H 9.111713 2.745394 11.316581 2.163512 9.562253 46 H 7.258009 4.022659 8.734266 2.146587 6.942352 47 H 10.845774 5.084065 13.141092 3.409975 10.917025 48 H 9.366038 5.891497 11.014409 3.410213 8.734624 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812627 6.127969 8.077157 7.506249 8.384047 33 H 5.692840 4.836609 6.776296 6.072258 6.942393 34 H 6.976413 6.361805 8.189925 7.671536 8.499659 35 H 6.175507 4.653170 7.112676 5.833082 6.969410 36 H 7.656982 6.333590 8.709464 7.566453 8.673580 37 H 6.515642 5.584479 7.613275 6.829164 7.753756 38 H 6.857550 5.123423 7.696289 6.194134 7.411254 39 H 8.699358 6.870711 9.568417 7.934345 9.231990 40 H 11.136052 10.171208 12.359095 11.493722 12.526813 41 H 11.131782 9.360252 12.045737 10.422738 11.726782 42 H 9.237775 8.468662 10.358263 9.676424 10.560773 43 H 2.933861 4.309153 4.265563 5.311130 5.296180 44 H 9.732513 8.151787 10.447829 8.987468 10.109512 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254313 3.315311 0.000000 34 H 9.860558 2.586412 1.779276 0.000000 35 H 8.209486 3.061822 4.262400 4.716026 0.000000 36 H 9.948450 2.505692 4.735634 4.530748 1.776280 37 H 9.061018 2.487798 4.900107 4.856848 1.774644 38 H 8.573002 4.032778 2.551114 3.470922 3.471071 39 H 10.371390 4.285234 4.506256 4.628189 3.475859 40 H 13.875750 4.519556 6.127139 4.669932 6.483466 41 H 12.857395 5.783724 6.574140 6.173509 5.530225 42 H 11.839565 4.719928 3.649179 2.548088 6.703195 43 H 6.631090 5.175624 4.582822 5.225085 5.926549 44 H 11.093456 6.855922 4.776514 5.183204 7.044358 45 H 4.584413 6.847277 5.922261 7.009758 6.633283 46 H 4.601479 5.550368 4.326324 5.843814 3.811777 47 H 2.671109 8.960848 7.679332 9.041085 8.128090 48 H 2.673002 8.033469 6.550644 8.193953 6.060838 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812841 0.000000 39 H 3.090800 4.641434 2.413449 0.000000 40 H 5.004392 6.210147 6.009138 4.953679 0.000000 41 H 4.483353 6.254672 4.749604 2.504938 4.301250 42 H 6.199533 7.012996 4.499667 5.237223 4.204090 43 H 6.850909 5.680138 6.555627 8.257517 9.355005 44 H 7.085540 8.241591 3.658947 4.495533 6.698030 45 H 7.966147 6.713270 7.401884 9.220410 11.195450 46 H 5.504482 4.984663 4.192088 5.839707 9.393573 47 H 9.695152 8.521308 8.735851 10.632250 13.276070 48 H 7.813708 7.251157 6.270351 7.896643 11.817911 41 42 43 44 45 41 H 0.000000 42 H 6.003682 0.000000 43 H 10.426752 7.554464 0.000000 44 H 5.441006 4.163721 9.271373 0.000000 45 H 11.588568 9.308053 2.291567 10.231723 0.000000 46 H 8.329003 7.866821 4.771077 7.348428 4.296628 47 H 13.103846 11.201901 4.726095 11.404336 2.462559 48 H 10.348266 10.060823 6.330364 8.927326 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3649905473 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3106466350 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 2326 2240. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1298 813. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000345 -0.000000799 -0.000000646 2 9 0.000000240 -0.000000275 0.000000298 3 9 -0.000000237 0.000000906 0.000000898 4 8 -0.000000167 0.000000448 0.000000216 5 7 0.000000458 0.000000022 0.000000569 6 7 0.000000138 -0.000000126 -0.000000571 7 7 -0.000000038 0.000000189 0.000001348 8 7 0.000000170 0.000000332 0.000001571 9 7 -0.000000110 -0.000000097 -0.000001137 10 6 0.000000022 0.000000146 0.000000213 11 6 -0.000000074 0.000000018 -0.000000325 12 6 0.000000197 -0.000000112 0.000000512 13 6 -0.000000058 0.000000318 0.000000388 14 6 -0.000000306 0.000000267 -0.000000600 15 6 -0.000000123 -0.000000401 -0.000000325 16 6 -0.000000052 0.000000102 0.000000469 17 6 -0.000000302 0.000000751 0.000000467 18 6 0.000000270 -0.000000494 -0.000000573 19 6 0.000000005 0.000000318 0.000000574 20 6 -0.000000416 0.000000922 0.000000696 21 6 0.000000523 -0.000000386 0.000001353 22 6 0.000000327 -0.000000858 -0.000000885 23 6 -0.000000250 0.000000716 0.000000707 24 6 -0.000000023 -0.000000439 -0.000000850 25 6 0.000000432 0.000000120 0.000001414 26 6 -0.000000044 -0.000000732 -0.000001039 27 6 -0.000000110 -0.000000131 -0.000000500 28 6 0.000000115 -0.000000713 -0.000000879 29 6 -0.000000409 -0.000000003 -0.000000794 30 6 -0.000000108 -0.000000261 -0.000001000 31 6 -0.000000051 -0.000000169 -0.000001052 32 1 0.000000038 -0.000000209 -0.000000315 33 1 0.000000241 -0.000000363 0.000000369 34 1 0.000000363 -0.000000477 0.000000405 35 1 -0.000000402 0.000000482 -0.000000589 36 1 -0.000000406 0.000000506 -0.000000471 37 1 -0.000000336 0.000000184 -0.000000924 38 1 -0.000000116 0.000000395 0.000000510 39 1 -0.000000383 0.000000912 0.000000459 40 1 0.000000081 0.000000140 0.000000623 41 1 -0.000000506 0.000001259 0.000000774 42 1 0.000000449 -0.000000409 0.000001276 43 1 0.000000405 -0.000001180 -0.000000872 44 1 0.000000098 0.000000557 0.000001732 45 1 0.000000327 -0.000000986 -0.000001118 46 1 -0.000000165 0.000000159 -0.000000489 47 1 0.000000237 -0.000000855 -0.000001242 48 1 -0.000000291 0.000000306 -0.000000650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001732 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000049 Search for a local minimum. Step number 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 98 Trust test= 0.00D+00 RLast= 2.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00115 0.00329 0.00370 0.00485 0.00546 Eigenvalues --- 0.00835 0.01010 0.01335 0.01422 0.01524 Eigenvalues --- 0.01812 0.01863 0.01916 0.02049 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02164 0.02172 Eigenvalues --- 0.02177 0.02196 0.02201 0.02214 0.02223 Eigenvalues --- 0.02242 0.02244 0.02255 0.02264 0.02443 Eigenvalues --- 0.02482 0.02507 0.02656 0.02818 0.04006 Eigenvalues --- 0.04786 0.04996 0.05089 0.05514 0.05650 Eigenvalues --- 0.05693 0.05702 0.05969 0.06603 0.06737 Eigenvalues --- 0.07452 0.08025 0.08343 0.09210 0.12523 Eigenvalues --- 0.14629 0.15200 0.15856 0.15944 0.15999 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16015 Eigenvalues --- 0.16044 0.16086 0.16252 0.16640 0.17083 Eigenvalues --- 0.17421 0.19582 0.20418 0.21851 0.22261 Eigenvalues --- 0.22705 0.22843 0.23396 0.23886 0.24103 Eigenvalues --- 0.24596 0.24735 0.24840 0.24996 0.25047 Eigenvalues --- 0.25191 0.25752 0.25870 0.26475 0.27390 Eigenvalues --- 0.28285 0.29083 0.29603 0.31730 0.32012 Eigenvalues --- 0.32879 0.33530 0.34233 0.34427 0.34455 Eigenvalues --- 0.34481 0.34646 0.34771 0.35084 0.35329 Eigenvalues --- 0.35350 0.35374 0.35447 0.35487 0.35546 Eigenvalues --- 0.35705 0.35901 0.35993 0.36137 0.36260 Eigenvalues --- 0.37269 0.41205 0.42055 0.42322 0.42820 Eigenvalues --- 0.42956 0.44799 0.45094 0.45387 0.46066 Eigenvalues --- 0.46495 0.46685 0.47041 0.47474 0.47813 Eigenvalues --- 0.48696 0.49192 0.49754 0.50347 0.52600 Eigenvalues --- 0.52895 0.54023 0.55264 0.56325 0.60684 Eigenvalues --- 0.64553 0.66205 1.26263 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-2.79707992D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14750543D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 -0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 -0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59495 -0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 -0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 -0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04953 -0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 0.00000 0.00000 -0.00000 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-0.00560 0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000396 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-2.544425D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748932 -1.664393 2.622761 2 9 0 -3.555853 -0.969148 1.768328 3 9 0 -6.961808 -0.892980 -1.449299 4 8 0 -0.770953 0.251615 -1.224656 5 7 0 -2.109171 1.983781 0.749167 6 7 0 1.548947 -1.080070 0.259545 7 7 0 -1.832934 2.689725 -0.368466 8 7 0 -3.694833 3.487522 0.625685 9 7 0 8.590543 0.979958 -1.725820 10 6 0 -1.492861 -0.226075 -0.115075 11 6 0 -0.877926 -1.596621 0.293731 12 6 0 -1.355133 0.789129 1.047540 13 6 0 -2.971500 -0.419441 -0.464916 14 6 0 -0.803460 -2.546264 -0.903115 15 6 0 0.481909 -1.425981 0.908972 16 6 0 -3.932427 -0.776912 0.480838 17 6 0 -3.422345 -0.231608 -1.772449 18 6 0 2.645812 -0.977204 1.082633 19 6 0 -5.275401 -0.941801 0.182397 20 6 0 -4.759808 -0.387353 -2.124200 21 6 0 -3.227297 2.461595 1.316838 22 6 0 2.399119 -1.256207 2.404357 23 6 0 -5.667101 -0.739838 -1.134740 24 6 0 3.931038 -0.573823 0.499591 25 6 0 -2.812067 3.580254 -0.395579 26 6 0 5.129820 -0.655392 1.223783 27 6 0 3.964144 -0.089816 -0.816974 28 6 0 6.329461 -0.255603 0.656755 29 6 0 5.159009 0.311193 -1.394597 30 6 0 6.349590 0.232026 -0.658464 31 6 0 7.584892 0.644191 -1.247523 32 1 0 -1.542630 -2.019851 1.054469 33 1 0 -0.300456 1.052195 1.158503 34 1 0 -1.726038 0.385115 1.988288 35 1 0 -0.126054 -2.143073 -1.657151 36 1 0 -1.792338 -2.676683 -1.350675 37 1 0 -0.432886 -3.524741 -0.586538 38 1 0 -0.969635 1.204783 -1.298551 39 1 0 -2.689631 0.037821 -2.525140 40 1 0 -5.988798 -1.215314 0.951077 41 1 0 -5.101273 -0.239655 -3.142960 42 1 0 -3.649766 2.040183 2.217987 43 1 0 3.081130 -1.233120 3.242840 44 1 0 -2.880787 4.322627 -1.178437 45 1 0 5.131346 -1.046868 2.236334 46 1 0 3.035174 -0.032248 -1.374430 47 1 0 7.254486 -0.322740 1.220411 48 1 0 5.179413 0.687930 -2.412297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443489 0.000000 3 F 8.753985 4.686091 0.000000 4 O 4.558920 4.266600 6.299781 0.000000 5 N 4.998828 3.442582 6.054509 2.947406 0.000000 6 N 2.562469 5.324257 8.682632 3.059114 4.796743 7 N 5.879779 4.574023 6.348962 2.793786 1.350469 8 N 7.090668 4.602918 5.845295 4.737502 2.188791 9 N 9.348455 12.788394 15.667163 9.403152 11.028015 10 C 3.819704 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120809 6.367643 2.394352 3.813485 12 C 3.595577 2.907617 6.363842 2.406878 1.443882 13 C 4.992521 2.372978 4.137125 2.422793 2.827204 14 C 3.952140 4.147236 6.399758 2.816482 4.995620 15 C 1.750775 4.153397 7.826522 2.989374 4.285524 16 C 5.224038 1.355136 3.593890 3.736508 3.319290 17 C 6.226580 3.619240 3.615195 2.750175 3.604292 18 C 2.538183 6.239462 9.936002 4.302077 5.611462 19 C 6.539885 2.339395 2.347080 4.867657 4.348019 20 C 7.383135 4.115794 2.357955 4.138650 4.572131 21 C 5.877041 3.475887 5.731602 4.168552 1.341925 22 C 1.713894 5.995717 10.129637 5.049021 5.793259 23 C 7.492602 3.596909 1.341143 4.996331 4.860666 24 C 3.977812 7.603914 11.070416 5.075736 6.564126 25 C 7.021211 5.092422 6.191969 3.991660 2.086440 26 C 4.708227 8.708380 12.385850 6.452646 7.719682 27 C 4.964742 8.000461 10.973665 4.764864 6.605888 28 C 6.082119 9.973172 13.472176 7.362938 8.731202 29 C 6.284177 9.359070 12.180608 5.932696 7.760136 30 C 6.762412 10.268882 13.382241 7.143045 8.752183 31 C 8.187736 11.653945 14.629084 8.365094 9.987800 32 H 2.799490 2.380471 6.075046 3.308996 4.055028 33 H 3.259618 3.880118 7.413362 2.557683 2.075297 34 H 3.275441 2.287058 6.392481 3.354552 2.058627 35 H 4.394585 4.987537 6.952228 2.517435 5.172431 36 H 4.824000 3.969111 5.469437 3.103875 5.121488 37 H 3.893223 4.672191 7.092062 3.844782 5.910825 38 H 5.153865 4.562921 6.350548 0.976454 2.469520 39 H 6.420446 4.494240 4.502813 2.327722 3.852893 40 H 6.956522 2.578317 2.610067 5.840513 5.032542 41 H 8.336564 5.200119 2.599407 4.761607 5.389341 42 H 5.765090 3.044189 5.746481 4.830975 2.129330 43 H 2.451458 6.803926 11.090197 6.082886 6.595915 44 H 7.966703 6.094425 6.628020 4.585484 3.127498 45 H 4.442546 8.700144 12.643257 6.964313 7.988842 46 H 4.885522 7.361816 10.034247 3.819635 5.919318 47 H 6.788877 10.843500 14.476033 8.409276 9.655060 48 H 7.107348 9.824887 12.281526 6.083398 8.049692 6 7 8 9 10 6 N 0.000000 7 N 5.103221 0.000000 8 N 6.963777 2.256432 0.000000 9 N 7.600622 10.649628 12.757270 0.000000 10 C 3.181548 2.946480 4.380434 10.282220 0.000000 11 C 2.481473 4.441093 5.821827 10.018446 1.556813 12 C 3.542389 2.417774 3.596315 10.326879 1.549607 13 C 4.625551 3.312484 4.120313 11.714480 1.531716 14 C 3.005882 5.362951 6.863223 10.067690 2.545497 15 C 1.296141 4.891766 6.455071 8.858929 2.527482 16 C 5.494209 4.140864 4.273503 12.836694 2.570995 17 C 5.437154 3.609928 4.433647 12.073921 2.543586 18 C 1.375197 5.967514 7.768292 6.859863 4.373479 19 C 6.826184 5.034085 4.723727 14.127946 3.861135 20 C 6.779564 4.595389 4.869362 13.426099 3.838689 21 C 6.039351 2.199213 1.322425 12.292858 3.504599 22 C 2.313879 6.416322 7.924827 7.771263 4.749339 23 C 7.357387 5.200954 4.985931 14.373152 4.327580 24 C 2.447093 6.680392 8.640853 5.392372 5.469682 25 C 6.416093 1.323813 1.353091 11.770752 4.038208 26 C 3.732661 7.887015 9.767086 4.832300 6.770285 27 C 2.823592 6.444619 8.575462 4.834665 5.503647 28 C 4.867322 8.737889 10.700393 3.509382 7.860363 29 C 4.207653 7.456381 9.620869 3.511749 6.795087 30 C 5.060683 8.548572 10.636622 2.592397 7.874590 31 C 6.455770 9.677417 11.782430 1.163117 9.189418 32 H 3.327603 4.928400 5.928490 10.927491 2.141949 33 H 2.962258 2.713232 4.211473 9.347428 2.162823 34 H 3.982568 3.298021 3.918899 10.980906 2.202740 35 H 2.758501 5.284892 7.046355 9.259433 2.814435 36 H 4.038090 5.455705 6.747067 11.014353 2.760774 37 H 3.258825 6.373952 7.828257 10.149510 3.496716 38 H 3.740518 1.953303 4.042312 9.572362 1.929180 39 H 5.193236 3.523885 4.778972 11.347637 2.703759 40 H 7.570608 5.853352 5.242596 14.984731 4.725327 41 H 7.517231 5.192411 5.483850 13.818884 4.710510 42 H 6.371663 3.226844 2.152265 12.903599 3.902735 43 H 3.357239 7.251087 8.663004 7.742023 5.762910 44 H 7.132984 2.102479 2.148239 11.960957 4.873167 45 H 4.091745 8.321557 10.052678 5.636731 7.076931 46 H 2.444724 5.667413 7.853804 5.657753 4.703897 47 H 5.835237 9.704673 11.608591 3.487456 8.849234 48 H 4.841988 7.573469 9.788733 3.491753 7.115608 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903107 3.068516 0.000000 15 C 1.502261 2.881083 3.850548 2.488144 0.000000 16 C 3.168108 3.068563 1.394853 3.851800 4.482293 17 C 3.550554 3.642473 1.395775 3.601657 4.884644 18 C 3.663710 4.373640 5.853222 4.278157 2.216763 19 C 4.447355 4.371852 2.449455 4.873488 5.823139 20 C 4.730510 4.799568 2.439733 4.669543 6.144467 21 C 4.799522 2.524809 3.397124 5.990144 5.388674 22 C 3.912754 4.485394 6.146255 4.781227 2.437354 23 C 5.070582 5.068841 2.795994 5.193440 6.515970 24 C 4.920836 5.486483 6.971308 5.317290 3.576347 25 C 5.569208 3.463471 4.003471 6.467326 6.133068 26 C 6.151741 6.646226 8.278814 6.580494 4.721864 27 C 5.191317 5.704706 6.952392 5.363917 4.109768 28 C 7.340064 7.765125 9.369784 7.652377 5.968858 29 C 6.552464 6.973271 8.216040 6.630057 5.495404 30 C 7.515824 7.910978 9.345833 7.677557 6.295675 31 C 8.889094 9.231055 10.638666 8.981207 7.706391 32 H 1.095297 2.815239 2.628976 2.157687 2.114854 33 H 2.845615 1.092639 3.454805 4.177581 2.610693 34 H 2.741915 1.088946 2.866478 4.219519 3.052871 35 H 2.160987 4.174182 3.533963 1.090877 2.732915 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012759 1.093144 2.734628 38 H 3.223606 2.413612 2.709338 3.775491 3.728412 39 H 3.728232 3.887080 2.129099 3.586935 4.898419 40 H 5.167060 5.049548 3.426738 5.665437 6.474272 41 H 5.611494 5.714215 3.426394 5.367359 6.999817 42 H 4.961068 2.863638 3.702399 6.235240 5.549644 43 H 4.950101 5.346893 7.144499 5.831237 3.498584 44 H 6.419986 4.446145 4.796306 7.181417 6.979362 45 H 6.339344 6.845329 8.564259 6.879408 4.850040 46 H 4.532370 5.080885 6.087468 4.612757 3.698050 47 H 8.283576 8.682838 10.364385 8.624611 6.868911 48 H 7.016632 7.394661 8.453162 6.966521 6.129111 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608744 6.747588 0.000000 19 C 1.385581 2.785608 7.972283 0.000000 20 C 2.760894 1.391687 8.091657 2.427681 0.000000 21 C 3.418192 4.103058 6.809817 4.130956 4.722905 22 C 6.634615 7.237745 1.373191 7.995887 8.515454 23 C 2.370772 2.388284 8.606835 1.388909 1.387969 24 C 7.866109 7.703994 1.467808 9.219248 9.080190 25 C 4.583471 4.098597 7.262505 5.181800 4.745916 26 C 9.093462 9.071744 2.508741 10.461125 10.444404 27 C 8.031952 7.449380 2.476685 9.332406 8.826364 28 C 10.276626 10.049842 3.777744 11.634805 11.433413 29 C 9.346413 8.606802 3.756700 10.627032 9.970116 30 C 10.394029 9.846149 4.267509 11.714322 11.222778 31 C 11.732664 11.054495 5.696759 13.036379 12.418707 32 H 2.754103 3.837006 4.316358 3.981995 4.808245 33 H 4.122629 4.470439 3.578368 5.447832 5.721385 34 H 2.913909 4.171445 4.667890 4.197609 5.168464 35 H 4.574480 3.812156 4.068035 5.598461 4.977185 36 H 3.397580 2.968705 5.339138 4.182326 3.826912 37 H 4.575657 4.603040 4.330642 5.541911 5.561462 38 H 3.983902 2.881594 4.847945 5.033949 4.193090 39 H 3.353243 1.084438 6.520219 3.869964 2.151084 40 H 2.154526 3.869360 8.638894 1.083796 3.413687 41 H 3.845355 2.167294 8.855334 3.403135 1.084567 42 H 3.321687 4.597427 7.073044 3.959614 5.097029 43 H 7.551607 8.273533 2.218442 8.904088 9.539431 44 H 5.464836 4.624628 7.983980 5.941401 5.158400 45 H 9.236159 9.481595 2.741124 10.608020 10.829781 46 H 7.248724 6.472845 2.661147 8.503919 7.839005 47 H 11.220529 11.088744 4.656950 12.588041 12.471322 48 H 9.671692 8.674399 4.626699 10.894567 10.001368 21 22 23 24 25 21 C 0.000000 22 C 6.830908 0.000000 23 C 4.712967 8.823590 0.000000 24 C 7.818146 2.537825 9.737703 0.000000 25 C 2.087147 7.641168 5.230752 7.970392 0.000000 26 C 8.919959 3.035040 11.051844 1.402920 9.145305 27 C 7.923363 3.766530 9.658384 1.403105 7.717774 28 C 9.957434 4.416210 12.139251 2.424540 9.969390 29 C 9.072278 4.950332 10.880112 2.424689 8.673111 30 C 10.029435 5.215547 12.065332 2.799979 9.757854 31 C 11.259766 6.621177 13.324548 4.229258 10.837114 32 H 4.794821 4.235886 4.841728 5.688578 5.922439 33 H 3.252364 3.764117 6.105016 4.580791 3.887730 34 H 2.648848 4.459144 5.152747 5.927756 4.131730 35 H 6.298038 4.864039 5.739790 4.855314 6.446914 36 H 5.964615 5.803993 4.337255 6.372012 6.411030 37 H 6.875157 4.702335 5.954260 5.378794 7.495193 38 H 3.676530 5.578217 5.086705 5.514830 3.138913 39 H 4.574337 7.202071 3.376877 7.304544 4.135076 40 H 4.612953 8.512980 2.163376 9.950803 5.907839 41 H 5.540608 9.384134 2.145529 9.744869 5.232616 42 H 1.080805 6.891293 4.799889 8.200884 3.147107 43 H 7.560202 1.081076 9.794799 2.946596 8.434242 44 H 3.132076 8.475683 5.778755 8.555230 1.081067 45 H 9.111625 2.745382 11.316575 2.163513 9.562168 46 H 7.258148 4.022670 8.734284 2.146586 6.942517 47 H 10.845718 5.084061 13.141085 3.409976 10.916972 48 H 9.366168 5.891508 11.014425 3.410214 8.734784 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791245 1.386419 2.428839 0.000000 30 C 2.412095 2.412273 1.402850 1.402014 0.000000 31 C 3.718017 3.719403 2.451941 2.453045 1.429280 32 H 6.812636 6.127960 8.077162 7.506241 8.384046 33 H 5.692804 4.836685 6.776274 6.072328 6.942418 34 H 6.976383 6.361858 8.189906 7.671587 8.499677 35 H 6.175531 4.653115 7.112690 5.833030 6.969393 36 H 7.657005 6.333546 8.709478 7.566410 8.673565 37 H 6.515683 5.584414 7.613302 6.829102 7.753738 38 H 6.857534 5.123483 7.696281 6.194191 7.411277 39 H 8.699355 6.870724 9.568415 7.934356 9.231994 40 H 11.136047 10.171224 12.359092 11.493737 12.526820 41 H 11.131781 9.360259 12.045736 10.422744 11.726784 42 H 9.237733 8.468738 10.358236 9.676502 10.560801 43 H 2.933853 4.309170 4.265563 5.311149 5.296192 44 H 9.732479 8.151895 10.447812 8.987583 10.109562 45 H 1.085595 3.406025 2.134631 3.876694 3.391098 46 H 3.395079 1.084922 3.876586 2.151519 3.401147 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783044 0.000000 33 H 8.254342 3.315310 0.000000 34 H 9.860579 2.586411 1.779276 0.000000 35 H 8.209465 3.061822 4.262401 4.716027 0.000000 36 H 9.948432 2.505693 4.735632 4.530748 1.776280 37 H 9.060997 2.487796 4.900107 4.856845 1.774644 38 H 8.573028 4.032777 2.551117 3.470924 3.471075 39 H 10.371394 4.285234 4.506255 4.628192 3.475864 40 H 13.875758 4.519555 6.127140 4.669936 6.483468 41 H 12.857397 5.783723 6.574139 6.173513 5.530229 42 H 11.839599 4.719923 3.649178 2.548086 6.703198 43 H 6.631103 5.175623 4.582821 5.225079 5.926546 44 H 11.093516 6.855914 4.776518 5.183203 7.044359 45 H 4.584412 6.847296 5.922184 7.009695 6.633336 46 H 4.601480 5.550351 4.326453 5.843903 3.811676 47 H 2.671109 8.960858 7.679286 9.041046 8.128121 48 H 2.673002 8.033455 6.550746 8.194029 6.060759 36 37 38 39 40 36 H 0.000000 37 H 1.775167 0.000000 38 H 3.968039 4.812843 0.000000 39 H 3.090798 4.641435 2.413443 0.000000 40 H 5.004392 6.210142 6.009133 4.953679 0.000000 41 H 4.483351 6.254671 4.749597 2.504937 4.301250 42 H 6.199533 7.012991 4.499670 5.237229 4.204092 43 H 6.850908 5.680138 6.555631 8.257516 9.355003 44 H 7.085529 8.241586 3.658945 4.495521 6.698010 45 H 7.966200 6.713356 7.401846 9.220405 11.195439 46 H 5.504404 4.984548 4.192195 5.839729 9.393598 47 H 9.695182 8.521360 8.735827 10.632244 13.276061 48 H 7.813640 7.251062 6.270436 7.896659 11.817934 41 42 43 44 45 41 H 0.000000 42 H 6.003690 0.000000 43 H 10.426751 7.554456 0.000000 44 H 5.440986 4.163721 9.271379 0.000000 45 H 11.588567 9.307962 2.291534 10.231638 0.000000 46 H 8.329014 7.866947 4.771099 7.348601 4.296628 47 H 13.103842 11.201843 4.726088 11.404283 2.462556 48 H 10.348274 10.060941 6.330387 8.927500 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864664 0.0631278 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3648049459 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3104610351 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= -0.000000 -0.000003 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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1876. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2457 687. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 115. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3400 3128. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 4 cycles NFock= 4 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 0.000000281 -0.000000945 -0.000000256 2 9 0.000000162 -0.000000270 0.000000457 3 9 -0.000000507 0.000000878 0.000000792 4 8 -0.000000310 0.000000199 0.000000169 5 7 -0.000000233 -0.000000334 0.000001601 6 7 -0.000000574 -0.000000487 -0.000000360 7 7 0.000000177 0.000000130 0.000000769 8 7 0.000000696 -0.000000486 0.000001553 9 7 -0.000000613 -0.000000281 -0.000000874 10 6 -0.000000173 0.000000264 0.000000158 11 6 0.000000196 -0.000000379 -0.000000227 12 6 0.000000400 -0.000000373 0.000000300 13 6 -0.000000212 0.000000295 0.000000417 14 6 -0.000000428 0.000000446 -0.000000467 15 6 0.000000572 0.000000071 -0.000001124 16 6 0.000000426 0.000000250 0.000000210 17 6 -0.000000290 0.000000747 0.000000525 18 6 -0.000000127 -0.000000557 -0.000000843 19 6 -0.000000338 0.000000287 0.000000480 20 6 -0.000000205 0.000000989 0.000000568 21 6 0.000000479 0.000000167 0.000001136 22 6 0.000000168 -0.000000900 -0.000000486 23 6 0.000000005 0.000000706 0.000000967 24 6 0.000000187 -0.000000444 -0.000000669 25 6 -0.000000012 0.000000974 0.000001543 26 6 0.000000618 -0.000000688 -0.000001004 27 6 -0.000000173 0.000000098 -0.000000898 28 6 -0.000000039 -0.000000584 -0.000001432 29 6 0.000000103 0.000000067 -0.000000664 30 6 -0.000000182 -0.000000413 -0.000000627 31 6 0.000000202 -0.000000025 -0.000001259 32 1 0.000000047 -0.000000219 -0.000000294 33 1 0.000000322 -0.000000192 0.000000401 34 1 0.000000322 -0.000000469 0.000000387 35 1 -0.000000402 0.000000476 -0.000000583 36 1 -0.000000375 0.000000488 -0.000000458 37 1 -0.000000313 0.000000184 -0.000000992 38 1 -0.000000021 0.000000514 0.000000592 39 1 -0.000000420 0.000000898 0.000000483 40 1 0.000000126 0.000000128 0.000000719 41 1 -0.000000529 0.000001253 0.000000769 42 1 0.000000598 -0.000000367 0.000000997 43 1 0.000000592 -0.000001100 -0.000000756 44 1 0.000000105 0.000000518 0.000001750 45 1 0.000000264 -0.000001129 -0.000001062 46 1 -0.000000300 0.000000190 -0.000000540 47 1 0.000000114 -0.000000924 -0.000001244 48 1 -0.000000384 0.000000348 -0.000000622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001750 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000588 RMS 0.000000115 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 99 DE= -1.36D-11 DEPred=-2.54D-11 R= 5.36D-01 Trust test= 5.36D-01 RLast= 2.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00149 0.00304 0.00369 0.00453 0.00547 Eigenvalues --- 0.00841 0.01010 0.01313 0.01422 0.01524 Eigenvalues --- 0.01813 0.01865 0.01917 0.02049 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02164 0.02173 Eigenvalues --- 0.02177 0.02196 0.02200 0.02214 0.02223 Eigenvalues --- 0.02241 0.02244 0.02255 0.02264 0.02443 Eigenvalues --- 0.02477 0.02508 0.02665 0.02820 0.04007 Eigenvalues --- 0.04780 0.04994 0.05083 0.05500 0.05648 Eigenvalues --- 0.05686 0.05701 0.05959 0.06587 0.06743 Eigenvalues --- 0.07448 0.08023 0.08332 0.09213 0.12512 Eigenvalues --- 0.14606 0.15204 0.15832 0.15946 0.15997 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16015 Eigenvalues --- 0.16049 0.16084 0.16243 0.16641 0.17082 Eigenvalues --- 0.17417 0.19593 0.20434 0.21835 0.22257 Eigenvalues --- 0.22686 0.22818 0.23376 0.23902 0.24072 Eigenvalues --- 0.24578 0.24719 0.24836 0.24997 0.25060 Eigenvalues --- 0.25192 0.25742 0.25867 0.26472 0.27398 Eigenvalues --- 0.28299 0.29095 0.29601 0.31687 0.32000 Eigenvalues --- 0.32880 0.33538 0.34248 0.34419 0.34454 Eigenvalues --- 0.34481 0.34648 0.34761 0.35085 0.35324 Eigenvalues --- 0.35347 0.35374 0.35446 0.35486 0.35545 Eigenvalues --- 0.35710 0.35901 0.35995 0.36128 0.36221 Eigenvalues --- 0.37247 0.41209 0.42084 0.42339 0.42794 Eigenvalues --- 0.42954 0.44759 0.45027 0.45373 0.46058 Eigenvalues --- 0.46488 0.46671 0.47044 0.47473 0.47818 Eigenvalues --- 0.48687 0.49190 0.49775 0.50335 0.52606 Eigenvalues --- 0.52875 0.53980 0.55220 0.56327 0.60667 Eigenvalues --- 0.64550 0.66121 1.26252 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.39891010D-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: 0.32446 0.67554 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004012 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 0.00000 -0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 -0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 -0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 -0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 -0.00000 0.00000 2.50164 R13 2.49902 -0.00000 -0.00000 0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 -0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 -0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 -0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 -0.00000 -0.00000 0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 -0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 -0.00000 -0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 -0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 -0.00000 -0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 -0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 -0.00000 -0.00000 0.00000 0.00000 2.06595 R28 2.06574 -0.00000 -0.00000 0.00000 0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 -0.00000 -0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 -0.00000 -0.00000 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1.92807 A55 2.14073 -0.00000 -0.00000 0.00000 0.00000 2.14073 A56 2.21437 -0.00000 0.00000 -0.00000 0.00000 2.21437 A57 1.92199 -0.00000 -0.00000 0.00000 -0.00000 1.92199 A58 2.11025 0.00000 0.00000 0.00000 0.00000 2.11025 A59 2.25088 -0.00000 -0.00000 -0.00000 -0.00000 2.25088 A60 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08615 -0.00000 -0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A63 2.12607 0.00000 -0.00000 -0.00000 -0.00000 2.12607 A64 2.08080 0.00000 -0.00000 0.00000 0.00000 2.08080 A65 2.07631 -0.00000 0.00000 -0.00000 0.00000 2.07631 A66 2.00532 -0.00000 -0.00000 -0.00000 -0.00000 2.00532 A67 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A68 2.15574 0.00000 -0.00000 -0.00000 -0.00000 2.15574 A69 2.10797 -0.00000 -0.00000 0.00000 -0.00000 2.10797 A70 2.09860 -0.00000 -0.00000 0.00000 -0.00000 2.09860 A71 2.07653 0.00000 0.00000 -0.00000 0.00000 2.07653 A72 2.10719 -0.00000 -0.00000 0.00000 -0.00000 2.10719 A73 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 0.00000 0.00000 -0.00000 -0.00000 2.10427 A75 2.09013 0.00000 -0.00000 0.00000 -0.00000 2.09013 A76 2.10304 -0.00000 -0.00000 -0.00000 -0.00000 2.10304 A77 2.08999 0.00000 0.00000 -0.00000 0.00000 2.08999 A78 2.09068 0.00000 -0.00000 -0.00000 -0.00000 2.09068 A79 2.10278 -0.00000 -0.00000 0.00000 -0.00000 2.10278 A80 2.08972 0.00000 0.00000 -0.00000 0.00000 2.08972 A81 2.09405 0.00000 0.00000 -0.00000 0.00000 2.09405 A82 2.09328 -0.00000 -0.00000 0.00000 -0.00000 2.09328 A83 2.09586 -0.00000 -0.00000 -0.00000 -0.00000 2.09586 A84 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 A85 3.14091 0.00000 -0.00000 0.00000 0.00000 3.14091 D1 0.00526 -0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12107 -0.00000 -0.00000 -0.00000 -0.00000 -3.12107 D3 -0.00478 0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D4 3.12495 -0.00000 -0.00001 -0.00000 -0.00001 3.12494 D5 -2.84356 0.00000 0.00001 0.00000 0.00001 -2.84355 D6 -0.75947 0.00000 0.00001 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-2.98317 D43 1.21939 -0.00000 -0.00000 -0.00000 -0.00000 1.21939 D44 -0.88950 -0.00000 -0.00000 -0.00000 -0.00000 -0.88951 D45 -0.88111 0.00000 -0.00000 -0.00000 -0.00000 -0.88112 D46 -2.96174 0.00000 -0.00000 -0.00000 -0.00000 -2.96174 D47 1.21255 0.00000 -0.00000 -0.00000 -0.00000 1.21255 D48 -3.04563 0.00000 0.00000 -0.00000 -0.00000 -3.04563 D49 0.08833 -0.00000 -0.00000 -0.00000 -0.00000 0.08833 D50 1.16823 0.00000 0.00000 -0.00000 -0.00000 1.16823 D51 -1.98101 0.00000 -0.00000 -0.00000 -0.00000 -1.98101 D52 -0.94312 -0.00000 0.00000 -0.00000 -0.00000 -0.94312 D53 2.19084 -0.00000 -0.00000 -0.00000 -0.00000 2.19083 D54 1.11655 0.00000 -0.00000 -0.00000 -0.00000 1.11654 D55 -0.98093 0.00000 -0.00000 -0.00000 -0.00000 -0.98093 D56 -3.07538 -0.00000 -0.00000 -0.00000 -0.00000 -3.07539 D57 -1.04882 -0.00000 -0.00000 -0.00000 -0.00000 -1.04883 D58 3.13689 -0.00000 -0.00000 -0.00000 -0.00000 3.13688 D59 1.04243 -0.00000 -0.00000 -0.00000 -0.00000 1.04243 D60 -3.12007 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00234 D79 0.00318 -0.00000 -0.00000 -0.00000 -0.00000 0.00318 D80 -3.13574 0.00000 -0.00000 -0.00000 -0.00000 -3.13574 D81 0.00111 0.00000 0.00000 0.00000 0.00000 0.00112 D82 -3.14126 0.00000 0.00000 -0.00000 0.00000 -3.14126 D83 3.13550 -0.00000 0.00000 0.00000 0.00000 3.13550 D84 -0.00688 -0.00000 0.00000 0.00000 0.00000 -0.00688 D85 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.12486 0.00000 0.00001 0.00000 0.00001 -3.12485 D87 3.12882 -0.00000 -0.00000 0.00000 -0.00000 3.12882 D88 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D89 -2.95868 0.00000 0.00006 0.00000 0.00006 -2.95862 D90 0.18572 0.00000 0.00006 0.00000 0.00006 0.18578 D91 0.19991 0.00000 0.00007 0.00000 0.00007 0.19998 D92 -2.93887 0.00000 0.00007 0.00000 0.00007 -2.93880 D93 -3.14129 -0.00000 -0.00000 0.00000 -0.00000 -3.14129 D94 0.00085 -0.00000 -0.00000 -0.00000 -0.00000 0.00085 D95 -0.00239 -0.00000 -0.00000 0.00000 -0.00000 -0.00239 D96 3.13976 -0.00000 -0.00000 0.00000 -0.00000 3.13976 D97 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00291 0.00000 0.00000 0.00000 0.00000 -0.00291 D99 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D100 3.13945 0.00000 0.00000 0.00000 0.00000 3.13945 D101 -3.12983 0.00000 0.00000 0.00000 0.00000 -3.12983 D102 0.02595 0.00000 0.00001 0.00000 0.00001 0.02595 D103 0.00896 -0.00000 0.00000 -0.00000 0.00000 0.00896 D104 -3.11845 0.00000 0.00001 0.00000 0.00001 -3.11844 D105 3.13141 -0.00000 -0.00000 -0.00000 -0.00000 3.13140 D106 -0.00691 0.00000 -0.00000 -0.00000 -0.00000 -0.00692 D107 -0.00746 -0.00000 -0.00000 0.00000 -0.00000 -0.00746 D108 3.13741 0.00000 -0.00000 -0.00000 -0.00000 3.13740 D109 -0.00434 0.00000 -0.00000 0.00000 -0.00000 -0.00434 D110 -3.13922 0.00000 0.00000 -0.00000 0.00000 -3.13922 D111 3.12325 -0.00000 -0.00001 -0.00000 -0.00001 3.12324 D112 -0.01164 -0.00000 -0.00000 -0.00000 -0.00000 -0.01164 D113 0.00137 0.00000 0.00000 -0.00000 0.00000 0.00137 D114 -3.13818 0.00000 0.00000 -0.00000 0.00000 -3.13818 D115 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D117 -0.00189 -0.00000 -0.00000 -0.00000 -0.00000 -0.00189 D118 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D119 3.13305 -0.00000 -0.00000 0.00000 -0.00000 3.13304 D120 -0.00560 -0.00000 -0.00000 0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 -0.00000 0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000001 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=-5.784800D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664389 2.622769 2 9 0 -3.555854 -0.969137 1.768335 3 9 0 -6.961810 -0.892987 -1.449291 4 8 0 -0.770954 0.251597 -1.224661 5 7 0 -2.109165 1.983783 0.749147 6 7 0 1.548945 -1.080074 0.259550 7 7 0 -1.832920 2.689719 -0.368490 8 7 0 -3.694814 3.487536 0.625655 9 7 0 8.590534 0.979988 -1.725810 10 6 0 -1.492861 -0.226082 -0.115076 11 6 0 -0.877928 -1.596627 0.293742 12 6 0 -1.355132 0.789130 1.047531 13 6 0 -2.971501 -0.419449 -0.464914 14 6 0 -0.803466 -2.546278 -0.903097 15 6 0 0.481908 -1.425983 0.908979 16 6 0 -3.932428 -0.776910 0.480843 17 6 0 -3.422347 -0.231624 -1.772448 18 6 0 2.645811 -0.977206 1.082636 19 6 0 -5.275402 -0.941800 0.182404 20 6 0 -4.759810 -0.387369 -2.124197 21 6 0 -3.227287 2.461610 1.316814 22 6 0 2.399120 -1.256203 2.404361 23 6 0 -5.667103 -0.739846 -1.134734 24 6 0 3.931035 -0.573823 0.499592 25 6 0 -2.812046 3.580257 -0.395608 26 6 0 5.129828 -0.655460 1.223758 27 6 0 3.964128 -0.089742 -0.816947 28 6 0 6.329467 -0.255663 0.656732 29 6 0 5.158991 0.311275 -1.394567 30 6 0 6.349583 0.232042 -0.658458 31 6 0 7.584884 0.644215 -1.247515 32 1 0 -1.542631 -2.019850 1.054484 33 1 0 -0.300454 1.052195 1.158494 34 1 0 -1.726040 0.385126 1.988282 35 1 0 -0.126062 -2.143092 -1.657138 36 1 0 -1.792344 -2.676702 -1.350653 37 1 0 -0.432889 -3.524753 -0.586515 38 1 0 -0.969628 1.204766 -1.298561 39 1 0 -2.689632 0.037798 -2.525141 40 1 0 -5.988799 -1.215305 0.951087 41 1 0 -5.101275 -0.239679 -3.142958 42 1 0 -3.649761 2.040205 2.217964 43 1 0 3.081134 -1.233107 3.242842 44 1 0 -2.880759 4.322626 -1.178470 45 1 0 5.131363 -1.047001 2.236285 46 1 0 3.035150 -0.032125 -1.374384 47 1 0 7.254501 -0.322854 1.220368 48 1 0 5.179386 0.688070 -2.412246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443493 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558923 4.266601 6.299780 0.000000 5 N 4.998835 3.442586 6.054511 2.947405 0.000000 6 N 2.562469 5.324257 8.682631 3.059111 4.796738 7 N 5.879783 4.574030 6.348970 2.793786 1.350469 8 N 7.090676 4.602930 5.845310 4.737502 2.188791 9 N 9.348452 12.788388 15.667160 9.403146 11.027990 10 C 3.819707 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120810 6.367645 2.394352 3.813486 12 C 3.595584 2.907618 6.363842 2.406878 1.443882 13 C 4.992524 2.372978 4.137125 2.422793 2.827205 14 C 3.952139 4.147236 6.399759 2.816481 4.995620 15 C 1.750776 4.153399 7.826523 2.989374 4.285523 16 C 5.224041 1.355136 3.593891 3.736507 3.319293 17 C 6.226583 3.619240 3.615195 2.750174 3.604291 18 C 2.538183 6.239463 9.936002 4.302076 5.611459 19 C 6.539888 2.339395 2.347080 4.867657 4.348022 20 C 7.383137 4.115795 2.357955 4.138648 4.572131 21 C 5.877050 3.475897 5.731608 4.168552 1.341924 22 C 1.713894 5.995720 10.129639 5.049023 5.793262 23 C 7.492605 3.596909 1.341143 4.996331 4.860667 24 C 3.977812 7.603913 11.070415 5.075733 6.564118 25 C 7.021217 5.092434 6.191987 3.991661 2.086440 26 C 4.708228 8.708389 12.385852 6.452654 7.719707 27 C 4.964739 8.000447 10.973659 4.764845 6.605834 28 C 6.082118 9.973178 13.472177 7.362943 8.731218 29 C 6.284175 9.359057 12.180602 5.932679 7.760083 30 C 6.762410 10.268878 13.382239 7.143040 8.752164 31 C 8.187733 11.653940 14.629081 8.365088 9.987777 32 H 2.799489 2.380472 6.075048 3.308996 4.055030 33 H 3.259623 3.880118 7.413362 2.557686 2.075297 34 H 3.275451 2.287056 6.392477 3.354552 2.058627 35 H 4.394585 4.987536 6.952224 2.517431 5.172428 36 H 4.823998 3.969109 5.469437 3.103876 5.121489 37 H 3.893220 4.672194 7.092065 3.844780 5.910826 38 H 5.153866 4.562923 6.350554 0.976454 2.469518 39 H 6.420448 4.494241 4.502813 2.327721 3.852890 40 H 6.956524 2.578315 2.610068 5.840512 5.032544 41 H 8.336567 5.200119 2.599406 4.761606 5.389340 42 H 5.765102 3.044196 5.746481 4.830975 2.129330 43 H 2.451459 6.803930 11.090199 6.082887 6.595915 44 H 7.966708 6.094438 6.628042 4.585487 3.127499 45 H 4.442547 8.700160 12.643260 6.964327 7.988897 46 H 4.885520 7.361794 10.034237 3.819600 5.919226 47 H 6.788877 10.843511 14.476037 8.409286 9.655096 48 H 7.107345 9.824867 12.281518 6.083372 8.049612 6 7 8 9 10 6 N 0.000000 7 N 5.103213 0.000000 8 N 6.963771 2.256432 0.000000 9 N 7.600624 10.649596 12.757231 0.000000 10 C 3.181545 2.946482 4.380438 10.282214 0.000000 11 C 2.481472 4.441094 5.821832 10.018448 1.556813 12 C 3.542386 2.417774 3.596316 10.326863 1.549607 13 C 4.625549 3.312489 4.120322 11.714475 1.531716 14 C 3.005884 5.362951 6.863228 10.067702 2.545497 15 C 1.296140 4.891764 6.455072 8.858929 2.527481 16 C 5.494208 4.140871 4.273516 12.836689 2.570995 17 C 5.437152 3.609933 4.433654 12.073917 2.543586 18 C 1.375197 5.967506 7.768287 6.859862 4.373478 19 C 6.826184 5.034093 4.723743 14.127941 3.861135 20 C 6.779563 4.595395 4.869373 13.426096 3.838689 21 C 6.039348 2.199213 1.322425 12.292829 3.504601 22 C 2.313879 6.416320 7.924828 7.771259 4.749340 23 C 7.357386 5.200961 4.985945 14.373149 4.327580 24 C 2.447093 6.680378 8.640839 5.392371 5.469679 25 C 6.416085 1.323813 1.353091 11.770712 4.038213 26 C 3.732656 7.887036 9.767111 4.832300 6.770292 27 C 2.823599 6.444555 8.575396 4.834665 5.503630 28 C 4.867320 8.737901 10.700407 3.509382 7.860368 29 C 4.207659 7.456317 9.620801 3.511749 6.795072 30 C 5.060684 8.548545 10.636593 2.592397 7.874585 31 C 6.455771 9.677386 11.782395 1.163117 9.189412 32 H 3.327603 4.928403 5.928498 10.927492 2.141950 33 H 2.962254 2.713230 4.211470 9.347411 2.162824 34 H 3.982568 3.298021 3.918900 10.980894 2.202739 35 H 2.758505 5.284888 7.046355 9.259448 2.814432 36 H 4.038092 5.455709 6.747075 11.014367 2.760775 37 H 3.258826 6.373953 7.828263 10.149524 3.496716 38 H 3.740509 1.953302 4.042312 9.572344 1.929180 39 H 5.193233 3.523888 4.778975 11.347634 2.703758 40 H 7.570607 5.853360 5.242613 14.984726 4.725327 41 H 7.517230 5.192416 5.483859 13.818883 4.710510 42 H 6.371662 3.226844 2.152265 12.903574 3.902736 43 H 3.357239 7.251083 8.663002 7.742013 5.762911 44 H 7.132976 2.102480 2.148238 11.960910 4.873173 45 H 4.091735 8.321608 10.052738 5.636731 7.076945 46 H 2.444737 5.667306 7.853698 5.657753 4.703866 47 H 5.835232 9.704705 11.608629 3.487455 8.849244 48 H 4.841996 7.573373 9.788630 3.491753 7.115585 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529643 3.903106 3.068515 0.000000 15 C 1.502261 2.881083 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851799 4.482293 17 C 3.550555 3.642472 1.395775 3.601657 4.884644 18 C 3.663710 4.373639 5.853221 4.278157 2.216762 19 C 4.447356 4.371851 2.449456 4.873488 5.823140 20 C 4.730512 4.799567 2.439733 4.669543 6.144467 21 C 4.799526 2.524810 3.397128 5.990147 5.388676 22 C 3.912754 4.485397 6.146256 4.781227 2.437355 23 C 5.070583 5.068840 2.795994 5.193440 6.515971 24 C 4.920836 5.486478 6.971306 5.317294 3.576347 25 C 5.569213 3.463472 4.003482 6.467331 6.133067 26 C 6.151736 6.646247 8.278819 6.580477 4.721860 27 C 5.191323 5.704667 6.952380 5.363948 4.109771 28 C 7.340060 7.765138 9.369788 7.652366 5.968855 29 C 6.552470 6.973234 8.216028 6.630086 5.495407 30 C 7.515825 7.910966 9.345829 7.677566 6.295675 31 C 8.889096 9.231041 10.638661 8.981218 7.706391 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845615 1.092639 3.454805 4.177582 2.610692 34 H 2.741915 1.088946 2.866475 4.219519 3.052874 35 H 2.160986 4.174180 3.533960 1.090877 2.732916 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709342 3.775491 3.728408 39 H 3.728233 3.887079 2.129099 3.586935 4.898418 40 H 5.167060 5.049548 3.426738 5.665436 6.474272 41 H 5.611495 5.714214 3.426394 5.367359 6.999817 42 H 4.961072 2.863639 3.702400 6.235243 5.549648 43 H 4.950101 5.346895 7.144500 5.831238 3.498585 44 H 6.419992 4.446146 4.796319 7.181422 6.979361 45 H 6.339332 6.845372 8.564269 6.879371 4.850031 46 H 4.532382 5.080817 6.087447 4.612813 3.698058 47 H 8.283570 8.682866 10.364392 8.624590 6.868907 48 H 7.016642 7.394606 8.453145 6.966567 6.129116 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608744 6.747587 0.000000 19 C 1.385581 2.785608 7.972283 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418200 4.103060 6.809814 4.130964 4.722908 22 C 6.634617 7.237747 1.373191 7.995889 8.515456 23 C 2.370772 2.388284 8.606835 1.388909 1.387969 24 C 7.866107 7.703992 1.467808 9.219246 9.080188 25 C 4.583484 4.098608 7.262498 5.181816 4.745930 26 C 9.093468 9.071746 2.508740 10.461129 10.444406 27 C 8.031940 7.449371 2.476685 9.332397 8.826357 28 C 10.276630 10.049844 3.777743 11.634808 11.433415 29 C 9.346401 8.606794 3.756700 10.627023 9.970109 30 C 10.394025 9.846145 4.267508 11.714318 11.222775 31 C 11.732659 11.054491 5.696758 13.036375 12.418704 32 H 2.754104 3.837008 4.316358 3.981996 4.808247 33 H 4.122629 4.470439 3.578366 5.447832 5.721386 34 H 2.913906 4.171442 4.667893 4.197606 5.168460 35 H 4.574477 3.812152 4.068038 5.598458 4.977181 36 H 3.397579 2.968707 5.339139 4.182325 3.826913 37 H 4.575660 4.603041 4.330641 5.541915 5.561464 38 H 3.983905 2.881599 4.847938 5.033954 4.193095 39 H 3.353242 1.084438 6.520218 3.869964 2.151084 40 H 2.154526 3.869361 8.638893 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321691 4.597425 7.073045 3.959617 5.097027 43 H 7.551609 8.273534 2.218441 8.904091 9.539432 44 H 5.464851 4.624643 7.983971 5.941420 5.158419 45 H 9.236169 9.481600 2.741121 10.608028 10.829784 46 H 7.248704 6.472829 2.661148 8.503903 7.838993 47 H 11.220537 11.088749 4.656949 12.588048 12.471325 48 H 9.671674 8.674387 4.626699 10.894553 10.001358 21 22 23 24 25 21 C 0.000000 22 C 6.830911 0.000000 23 C 4.712973 8.823592 0.000000 24 C 7.818137 2.537824 9.737702 0.000000 25 C 2.087147 7.641166 5.230769 7.970376 0.000000 26 C 8.919986 3.035042 11.051847 1.402920 9.145327 27 C 7.923306 3.766525 9.658377 1.403105 7.717704 28 C 9.957450 4.416210 12.139253 2.424540 9.969401 29 C 9.072221 4.950327 10.880105 2.424689 8.673038 30 C 10.029413 5.215544 12.065329 2.799978 9.757822 31 C 11.259740 6.621174 13.324545 4.229257 10.837077 32 H 4.794827 4.235886 4.841730 5.688578 5.922446 33 H 3.252363 3.764118 6.105016 4.580785 3.887727 34 H 2.648849 4.459151 5.152743 5.927755 4.131731 35 H 6.298037 4.864041 5.739786 4.855320 6.446913 36 H 5.964620 5.803992 4.337256 6.372015 6.411040 37 H 6.875163 4.702333 5.954263 5.378796 7.495198 38 H 3.676529 5.578213 5.086710 5.514819 3.138914 39 H 4.574337 7.202071 3.376877 7.304541 4.135083 40 H 4.612961 8.512982 2.163377 9.950801 5.907856 41 H 5.540610 9.384135 2.145529 9.744868 5.232629 42 H 1.080805 6.891300 4.799889 8.200879 3.147107 43 H 7.560204 1.081076 9.794801 2.946592 8.434237 44 H 3.132076 8.475679 5.778776 8.555211 1.081067 45 H 9.111685 2.745390 11.316580 2.163512 9.562223 46 H 7.258055 4.022663 8.734272 2.146586 6.942406 47 H 10.845756 5.084064 13.141090 3.409975 10.917006 48 H 9.366081 5.891501 11.014414 3.410213 8.734676 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718017 3.719402 2.451940 2.453045 1.429280 32 H 6.812630 6.127966 8.077158 7.506246 8.384047 33 H 5.692830 4.836637 6.776291 6.072284 6.942404 34 H 6.976406 6.361825 8.189922 7.671556 8.499668 35 H 6.175516 4.653152 7.112681 5.833065 6.969405 36 H 7.656989 6.333575 8.709469 7.566439 8.673576 37 H 6.515655 5.584457 7.613282 6.829142 7.753749 38 H 6.857543 5.123442 7.696286 6.194152 7.411261 39 H 8.699357 6.870715 9.568416 7.934348 9.231991 40 H 11.136051 10.171214 12.359095 11.493727 12.526816 41 H 11.131781 9.360253 12.045736 10.422739 11.726782 42 H 9.237762 8.468688 10.358255 9.676451 10.560784 43 H 2.933858 4.309158 4.265563 5.311136 5.296184 44 H 9.732499 8.151820 10.447821 8.987504 10.109526 45 H 1.085595 3.406025 2.134632 3.876695 3.391099 46 H 3.395080 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254326 3.315310 0.000000 34 H 9.860569 2.586411 1.779276 0.000000 35 H 8.209480 3.061822 4.262401 4.716026 0.000000 36 H 9.948444 2.505693 4.735634 4.530747 1.776280 37 H 9.061010 2.487798 4.900107 4.856847 1.774644 38 H 8.573010 4.032778 2.551116 3.470922 3.471071 39 H 10.371391 4.285235 4.506256 4.628189 3.475860 40 H 13.875753 4.519556 6.127139 4.669932 6.483465 41 H 12.857395 5.783725 6.574139 6.173509 5.530225 42 H 11.839577 4.719929 3.649178 2.548087 6.703197 43 H 6.631094 5.175623 4.582821 5.225085 5.926549 44 H 11.093474 6.855922 4.776515 5.183204 7.044359 45 H 4.584413 6.847283 5.922237 7.009741 6.633301 46 H 4.601479 5.550362 4.326370 5.843846 3.811744 47 H 2.671109 8.960851 7.679319 9.041075 8.128101 48 H 2.673002 8.033465 6.550681 8.193981 6.060812 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812841 0.000000 39 H 3.090802 4.641436 2.413447 0.000000 40 H 5.004390 6.210145 6.009137 4.953679 0.000000 41 H 4.483353 6.254673 4.749603 2.504938 4.301250 42 H 6.199535 7.012997 4.499669 5.237226 4.204096 43 H 6.850909 5.680139 6.555626 8.257516 9.355006 44 H 7.085540 8.241592 3.658947 4.495532 6.698030 45 H 7.966164 6.713297 7.401870 9.220408 11.195448 46 H 5.504457 4.984624 4.192123 5.839714 9.393581 47 H 9.695162 8.521323 8.735842 10.632248 13.276067 48 H 7.813686 7.251124 6.270379 7.896648 11.817919 41 42 43 44 45 41 H 0.000000 42 H 6.003686 0.000000 43 H 10.426752 7.554462 0.000000 44 H 5.441004 4.163721 9.271372 0.000000 45 H 11.588568 9.308024 2.291556 10.231693 0.000000 46 H 8.329006 7.866864 4.771084 7.348484 4.296628 47 H 13.103844 11.201883 4.726093 11.404315 2.462558 48 H 10.348268 10.060863 6.330371 8.927382 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3647022907 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3103584014 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3617 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3400 3128. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000328 -0.000000824 -0.000000600 2 9 0.000000233 -0.000000270 0.000000332 3 9 -0.000000260 0.000000903 0.000000890 4 8 -0.000000172 0.000000355 0.000000213 5 7 0.000000214 -0.000000073 0.000001027 6 7 -0.000000091 -0.000000222 -0.000000579 7 7 0.000000216 0.000000289 0.000000948 8 7 0.000000390 -0.000000061 0.000001711 9 7 -0.000000179 -0.000000128 -0.000001104 10 6 -0.000000017 0.000000114 0.000000178 11 6 -0.000000025 -0.000000053 -0.000000322 12 6 0.000000247 -0.000000298 0.000000450 13 6 -0.000000060 0.000000352 0.000000384 14 6 -0.000000311 0.000000317 -0.000000593 15 6 0.000000075 -0.000000291 -0.000000466 16 6 -0.000000009 0.000000122 0.000000446 17 6 -0.000000319 0.000000746 0.000000456 18 6 0.000000137 -0.000000516 -0.000000698 19 6 -0.000000037 0.000000311 0.000000579 20 6 -0.000000362 0.000000938 0.000000687 21 6 0.000000276 -0.000000065 0.000001248 22 6 0.000000296 -0.000000884 -0.000000662 23 6 -0.000000231 0.000000714 0.000000725 24 6 0.000000126 -0.000000415 -0.000000782 25 6 0.000000215 0.000000300 0.000001494 26 6 0.000000117 -0.000000738 -0.000000985 27 6 -0.000000131 -0.000000071 -0.000000644 28 6 0.000000085 -0.000000640 -0.000001076 29 6 -0.000000149 0.000000012 -0.000000730 30 6 -0.000000035 -0.000000241 -0.000001015 31 6 -0.000000245 -0.000000222 -0.000000971 32 1 0.000000029 -0.000000209 -0.000000310 33 1 0.000000298 -0.000000305 0.000000364 34 1 0.000000354 -0.000000466 0.000000417 35 1 -0.000000417 0.000000469 -0.000000572 36 1 -0.000000397 0.000000506 -0.000000460 37 1 -0.000000337 0.000000198 -0.000000931 38 1 -0.000000114 0.000000463 0.000000533 39 1 -0.000000389 0.000000906 0.000000464 40 1 0.000000090 0.000000140 0.000000633 41 1 -0.000000511 0.000001257 0.000000774 42 1 0.000000546 -0.000000376 0.000001151 43 1 0.000000447 -0.000001159 -0.000000850 44 1 0.000000129 0.000000535 0.000001722 45 1 0.000000302 -0.000001012 -0.000001132 46 1 -0.000000218 0.000000162 -0.000000493 47 1 0.000000200 -0.000000875 -0.000001237 48 1 -0.000000334 0.000000304 -0.000000618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001722 RMS 0.000000588 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 0.000000022 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 16 100 DE= 1.64D-11 DEPred=-5.78D-11 R=-2.83D-01 Trust test=-2.83D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00119 0.00323 0.00370 0.00481 0.00547 Eigenvalues --- 0.00838 0.01010 0.01336 0.01423 0.01524 Eigenvalues --- 0.01813 0.01864 0.01918 0.02049 0.02061 Eigenvalues --- 0.02122 0.02132 0.02159 0.02164 0.02173 Eigenvalues --- 0.02177 0.02196 0.02201 0.02214 0.02223 Eigenvalues --- 0.02241 0.02244 0.02255 0.02264 0.02444 Eigenvalues --- 0.02481 0.02507 0.02670 0.02818 0.04006 Eigenvalues --- 0.04789 0.04998 0.05085 0.05516 0.05650 Eigenvalues --- 0.05695 0.05702 0.05971 0.06596 0.06719 Eigenvalues --- 0.07449 0.08025 0.08343 0.09213 0.12530 Eigenvalues --- 0.14618 0.15178 0.15869 0.15947 0.15996 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16045 0.16085 0.16259 0.16634 0.17079 Eigenvalues --- 0.17444 0.19588 0.20422 0.21837 0.22262 Eigenvalues --- 0.22667 0.22840 0.23397 0.23890 0.24096 Eigenvalues --- 0.24597 0.24724 0.24841 0.24997 0.25049 Eigenvalues --- 0.25193 0.25746 0.25869 0.26476 0.27407 Eigenvalues --- 0.28304 0.29097 0.29602 0.31733 0.32019 Eigenvalues --- 0.32873 0.33576 0.34236 0.34419 0.34453 Eigenvalues --- 0.34480 0.34645 0.34770 0.35083 0.35327 Eigenvalues --- 0.35349 0.35375 0.35447 0.35487 0.35546 Eigenvalues --- 0.35711 0.35901 0.35996 0.36136 0.36227 Eigenvalues --- 0.37259 0.41209 0.42052 0.42338 0.42803 Eigenvalues --- 0.42956 0.44790 0.45063 0.45378 0.46071 Eigenvalues --- 0.46496 0.46678 0.47024 0.47473 0.47817 Eigenvalues --- 0.48701 0.49150 0.49763 0.50354 0.52641 Eigenvalues --- 0.52876 0.54007 0.55269 0.56335 0.60733 Eigenvalues --- 0.64552 0.66282 1.26290 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-6.00404939D-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: 0.84807 0.15193 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000717 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 -0.00000 0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 -0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 0.00000 -0.00000 0.00000 0.00000 2.56084 R4 2.53439 -0.00000 -0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 -0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 0.00000 -0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 -0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 -0.00000 0.00000 0.00000 2.72854 R9 2.53587 0.00000 0.00000 -0.00000 0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 -0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 -0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 -0.00000 0.00000 2.19797 R16 2.94195 0.00000 -0.00000 0.00000 -0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 0.00000 2.92833 R18 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 0.00000 2.83886 R21 2.06981 0.00000 -0.00000 0.00000 0.00000 2.06981 R22 2.06479 0.00000 -0.00000 0.00000 0.00000 2.06479 R23 2.05781 0.00000 -0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 -0.00000 0.00000 2.63589 R25 2.63763 0.00000 -0.00000 0.00000 0.00000 2.63763 R26 2.06146 -0.00000 -0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 -0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 -0.00000 0.00000 -0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 0.00000 0.00000 -0.00000 0.00000 2.04929 R32 2.59495 0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 0.00000 2.62466 R35 2.04808 -0.00000 -0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 -0.00000 -0.00000 0.00000 -0.00000 2.62288 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 -0.00000 -0.00000 0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 0.00000 -0.00000 0.00000 0.00000 2.65148 R42 2.04292 0.00000 0.00000 -0.00000 0.00000 2.04292 R43 2.61881 0.00000 -0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 -0.00000 -0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 0.00000 -0.00000 0.00000 0.00000 2.61995 R46 2.05021 0.00000 -0.00000 0.00000 0.00000 2.05021 R47 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 0.00000 -0.00000 0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 -0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 -0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 -0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 -0.00000 0.00000 1.56047 A2 1.86151 -0.00000 -0.00000 -0.00000 -0.00000 1.86151 A3 2.09060 0.00000 0.00000 -0.00000 -0.00000 2.09060 A4 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 -0.00000 -0.00000 0.00000 -0.00000 2.26832 A6 1.95702 -0.00000 0.00000 -0.00000 0.00000 1.95702 A7 1.78985 -0.00000 -0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 0.00000 -0.00000 0.00000 0.00000 1.78952 A9 1.87889 0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 0.00000 -0.00000 0.00000 -0.00000 1.90030 A11 1.93689 -0.00000 0.00000 -0.00000 0.00000 1.93689 A12 1.92264 -0.00000 -0.00000 -0.00000 -0.00000 1.92264 A13 1.90726 0.00000 -0.00000 0.00000 0.00000 1.90726 A14 1.91757 -0.00000 0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 0.00000 0.00000 -0.00000 0.00000 1.93940 A16 1.94453 -0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 -0.00000 -0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 0.00000 -0.00000 0.00000 0.00000 1.92505 A19 1.91038 -0.00000 -0.00000 0.00000 0.00000 1.91038 A20 1.88470 0.00000 -0.00000 0.00000 0.00000 1.88470 A21 1.91835 0.00000 -0.00000 0.00000 0.00000 1.91835 A22 1.90272 -0.00000 0.00000 -0.00000 0.00000 1.90272 A23 1.88349 -0.00000 0.00000 -0.00000 -0.00000 1.88349 A24 1.89623 0.00000 -0.00000 0.00000 -0.00000 1.89623 A25 1.95500 -0.00000 0.00000 -0.00000 0.00000 1.95500 A26 1.90749 0.00000 -0.00000 0.00000 -0.00000 1.90749 A27 2.14424 0.00000 -0.00000 0.00000 0.00000 2.14424 A28 2.10457 0.00000 0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 -0.00000 0.00000 -0.00000 -0.00000 2.03435 A30 1.91942 0.00000 0.00000 -0.00000 0.00000 1.91942 A31 1.92874 -0.00000 -0.00000 0.00000 -0.00000 1.92874 A32 1.92369 -0.00000 -0.00000 0.00000 -0.00000 1.92369 A33 1.89949 0.00000 0.00000 -0.00000 0.00000 1.89949 A34 1.89705 0.00000 0.00000 -0.00000 0.00000 1.89705 A35 1.89485 0.00000 0.00000 -0.00000 0.00000 1.89485 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.088784D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664387 2.622768 2 9 0 -3.555855 -0.969139 1.768334 3 9 0 -6.961810 -0.892986 -1.449293 4 8 0 -0.770954 0.251601 -1.224660 5 7 0 -2.109167 1.983783 0.749151 6 7 0 1.548945 -1.080074 0.259549 7 7 0 -1.832924 2.689720 -0.368485 8 7 0 -3.694819 3.487533 0.625662 9 7 0 8.590536 0.979980 -1.725812 10 6 0 -1.492861 -0.226081 -0.115076 11 6 0 -0.877927 -1.596626 0.293740 12 6 0 -1.355133 0.789130 1.047533 13 6 0 -2.971501 -0.419447 -0.464914 14 6 0 -0.803464 -2.546275 -0.903100 15 6 0 0.481908 -1.425982 0.908978 16 6 0 -3.932428 -0.776910 0.480842 17 6 0 -3.422346 -0.231621 -1.772449 18 6 0 2.645811 -0.977205 1.082635 19 6 0 -5.275402 -0.941800 0.182402 20 6 0 -4.759809 -0.387367 -2.124198 21 6 0 -3.227290 2.461607 1.316819 22 6 0 2.399120 -1.256201 2.404361 23 6 0 -5.667102 -0.739845 -1.134735 24 6 0 3.931036 -0.573823 0.499592 25 6 0 -2.812051 3.580256 -0.395602 26 6 0 5.129827 -0.655449 1.223762 27 6 0 3.964132 -0.089755 -0.816952 28 6 0 6.329466 -0.255654 0.656736 29 6 0 5.158995 0.311260 -1.394573 30 6 0 6.349585 0.232038 -0.658459 31 6 0 7.584886 0.644209 -1.247517 32 1 0 -1.542631 -2.019850 1.054481 33 1 0 -0.300455 1.052196 1.158496 34 1 0 -1.726040 0.385123 1.988283 35 1 0 -0.126061 -2.143088 -1.657141 36 1 0 -1.792343 -2.676698 -1.350657 37 1 0 -0.432888 -3.524750 -0.586519 38 1 0 -0.969629 1.204769 -1.298558 39 1 0 -2.689631 0.037802 -2.525141 40 1 0 -5.988799 -1.215306 0.951085 41 1 0 -5.101274 -0.239675 -3.142959 42 1 0 -3.649764 2.040199 2.217968 43 1 0 3.081133 -1.233105 3.242842 44 1 0 -2.880766 4.322627 -1.178462 45 1 0 5.131360 -1.046978 2.236293 46 1 0 3.035154 -0.032146 -1.374392 47 1 0 7.254499 -0.322836 1.220375 48 1 0 5.179392 0.688045 -2.412255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443492 0.000000 3 F 8.753987 4.686091 0.000000 4 O 4.558922 4.266601 6.299780 0.000000 5 N 4.998832 3.442584 6.054510 2.947405 0.000000 6 N 2.562469 5.324258 8.682632 3.059112 4.796740 7 N 5.879781 4.574028 6.348968 2.793787 1.350469 8 N 7.090673 4.602926 5.845306 4.737503 2.188791 9 N 9.348453 12.788390 15.667161 9.403148 11.027997 10 C 3.819706 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367645 2.394352 3.813486 12 C 3.595581 2.907618 6.363842 2.406878 1.443882 13 C 4.992523 2.372978 4.137125 2.422793 2.827205 14 C 3.952140 4.147236 6.399759 2.816482 4.995620 15 C 1.750776 4.153399 7.826523 2.989374 4.285524 16 C 5.224041 1.355136 3.593890 3.736507 3.319291 17 C 6.226582 3.619240 3.615195 2.750174 3.604291 18 C 2.538183 6.239464 9.936002 4.302076 5.611460 19 C 6.539888 2.339395 2.347080 4.867657 4.348020 20 C 7.383137 4.115795 2.357955 4.138648 4.572131 21 C 5.877046 3.475893 5.731606 4.168552 1.341924 22 C 1.713894 5.995720 10.129638 5.049022 5.793260 23 C 7.492604 3.596909 1.341143 4.996330 4.860666 24 C 3.977812 7.603914 11.070416 5.075734 6.564121 25 C 7.021214 5.092431 6.191983 3.991662 2.086440 26 C 4.708228 8.708388 12.385852 6.452653 7.719705 27 C 4.964740 8.000450 10.973661 4.764849 6.605846 28 C 6.082118 9.973178 13.472177 7.362943 8.731217 29 C 6.284175 9.359060 12.180604 5.932683 7.760095 30 C 6.762410 10.268880 13.382239 7.143042 8.752170 31 C 8.187733 11.653941 14.629082 8.365090 9.987783 32 H 2.799489 2.380473 6.075048 3.308996 4.055029 33 H 3.259621 3.880118 7.413362 2.557685 2.075297 34 H 3.275447 2.287056 6.392478 3.354552 2.058627 35 H 4.394586 4.987536 6.952224 2.517432 5.172428 36 H 4.823999 3.969110 5.469437 3.103876 5.121489 37 H 3.893222 4.672195 7.092065 3.844781 5.910826 38 H 5.153864 4.562923 6.350553 0.976455 2.469518 39 H 6.420447 4.494241 4.502813 2.327721 3.852891 40 H 6.956524 2.578316 2.610068 5.840512 5.032543 41 H 8.336566 5.200119 2.599406 4.761606 5.389340 42 H 5.765098 3.044192 5.746480 4.830975 2.129330 43 H 2.451459 6.803929 11.090199 6.082886 6.595914 44 H 7.966706 6.094435 6.628038 4.585487 3.127499 45 H 4.442547 8.700158 12.643260 6.964325 7.988889 46 H 4.885520 7.361799 10.034239 3.819606 5.919244 47 H 6.788877 10.843510 14.476036 8.409285 9.655092 48 H 7.107345 9.824872 12.281520 6.083378 8.049628 6 7 8 9 10 6 N 0.000000 7 N 5.103216 0.000000 8 N 6.963773 2.256432 0.000000 9 N 7.600624 10.649604 12.757242 0.000000 10 C 3.181546 2.946482 4.380438 10.282216 0.000000 11 C 2.481472 4.441094 5.821831 10.018447 1.556813 12 C 3.542388 2.417774 3.596316 10.326868 1.549607 13 C 4.625549 3.312488 4.120320 11.714477 1.531716 14 C 3.005883 5.362952 6.863227 10.067700 2.545497 15 C 1.296140 4.891765 6.455071 8.858929 2.527481 16 C 5.494209 4.140870 4.273512 12.836690 2.570995 17 C 5.437152 3.609933 4.433653 12.073918 2.543586 18 C 1.375198 5.967508 7.768288 6.859862 4.373478 19 C 6.826184 5.034091 4.723739 14.127943 3.861135 20 C 6.779563 4.595394 4.869371 13.426097 3.838689 21 C 6.039349 2.199213 1.322424 12.292837 3.504601 22 C 2.313879 6.416320 7.924826 7.771259 4.749339 23 C 7.357386 5.200960 4.985942 14.373150 4.327580 24 C 2.447093 6.680382 8.640843 5.392371 5.469680 25 C 6.416088 1.323813 1.353091 11.770722 4.038212 26 C 3.732657 7.887034 9.767108 4.832300 6.770291 27 C 2.823598 6.444568 8.575409 4.834664 5.503634 28 C 4.867320 8.737901 10.700407 3.509382 7.860368 29 C 4.207658 7.456330 9.620815 3.511749 6.795075 30 C 5.060684 8.548552 10.636601 2.592397 7.874586 31 C 6.455771 9.677394 11.782404 1.163117 9.189414 32 H 3.327603 4.928403 5.928496 10.927492 2.141949 33 H 2.962256 2.713230 4.211471 9.347416 2.162824 34 H 3.982569 3.298021 3.918899 10.980897 2.202739 35 H 2.758504 5.284889 7.046355 9.259445 2.814432 36 H 4.038091 5.455709 6.747073 11.014364 2.760775 37 H 3.258825 6.373953 7.828262 10.149520 3.496716 38 H 3.740511 1.953303 4.042313 9.572348 1.929180 39 H 5.193234 3.523888 4.778976 11.347634 2.703758 40 H 7.570607 5.853357 5.242608 14.984728 4.725327 41 H 7.517230 5.192415 5.483858 13.818883 4.710510 42 H 6.371663 3.226844 2.152265 12.903581 3.902736 43 H 3.357239 7.251082 8.663001 7.742015 5.762910 44 H 7.132979 2.102480 2.148238 11.960922 4.873173 45 H 4.091737 8.321601 10.052729 5.636731 7.076943 46 H 2.444735 5.667326 7.853718 5.657752 4.703872 47 H 5.835232 9.704701 11.608625 3.487455 8.849243 48 H 4.841995 7.573392 9.788651 3.491753 7.115590 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529643 3.903106 3.068515 0.000000 15 C 1.502261 2.881083 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482293 17 C 3.550555 3.642472 1.395775 3.601657 4.884644 18 C 3.663710 4.373639 5.853221 4.278157 2.216762 19 C 4.447357 4.371851 2.449456 4.873488 5.823140 20 C 4.730511 4.799567 2.439733 4.669543 6.144467 21 C 4.799525 2.524810 3.397127 5.990146 5.388676 22 C 3.912754 4.485395 6.146256 4.781227 2.437355 23 C 5.070583 5.068840 2.795994 5.193440 6.515971 24 C 4.920836 5.486479 6.971307 5.317293 3.576347 25 C 5.569213 3.463471 4.003481 6.467331 6.133068 26 C 6.151737 6.646244 8.278819 6.580480 4.721860 27 C 5.191322 5.704675 6.952383 5.363943 4.109771 28 C 7.340061 7.765137 9.369788 7.652368 5.968855 29 C 6.552470 6.973242 8.216031 6.630081 5.495407 30 C 7.515825 7.910970 9.345830 7.677564 6.295675 31 C 8.889096 9.231045 10.638663 8.981216 7.706391 32 H 1.095297 2.815239 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177582 2.610693 34 H 2.741915 1.088946 2.866476 4.219519 3.052873 35 H 2.160986 4.174180 3.533960 1.090877 2.732916 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709342 3.775491 3.728408 39 H 3.728233 3.887079 2.129099 3.586934 4.898418 40 H 5.167060 5.049548 3.426738 5.665437 6.474272 41 H 5.611495 5.714214 3.426394 5.367359 6.999817 42 H 4.961071 2.863638 3.702399 6.235242 5.549647 43 H 4.950101 5.346893 7.144499 5.831239 3.498585 44 H 6.419992 4.446146 4.796317 7.181422 6.979362 45 H 6.339334 6.845366 8.564267 6.879377 4.850033 46 H 4.532380 5.080830 6.087451 4.612804 3.698057 47 H 8.283571 8.682862 10.364391 8.624593 6.868907 48 H 7.016640 7.394617 8.453149 6.966559 6.129115 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608744 6.747587 0.000000 19 C 1.385581 2.785608 7.972283 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418197 4.103060 6.809815 4.130961 4.722908 22 C 6.634617 7.237746 1.373191 7.995889 8.515455 23 C 2.370772 2.388284 8.606835 1.388909 1.387969 24 C 7.866108 7.703992 1.467808 9.219247 9.080189 25 C 4.583481 4.098607 7.262500 5.181812 4.745928 26 C 9.093467 9.071746 2.508741 10.461129 10.444406 27 C 8.031943 7.449373 2.476685 9.332399 8.826359 28 C 10.276630 10.049844 3.777743 11.634808 11.433415 29 C 9.346404 8.606796 3.756700 10.627025 9.970111 30 C 10.394026 9.846146 4.267508 11.714319 11.222776 31 C 11.732661 11.054492 5.696758 13.036377 12.418704 32 H 2.754104 3.837008 4.316358 3.981997 4.808247 33 H 4.122629 4.470439 3.578367 5.447832 5.721386 34 H 2.913906 4.171442 4.667892 4.197607 5.168461 35 H 4.574477 3.812152 4.068038 5.598458 4.977181 36 H 3.397579 2.968707 5.339139 4.182325 3.826913 37 H 4.575660 4.603041 4.330641 5.541915 5.561464 38 H 3.983904 2.881599 4.847938 5.033953 4.193094 39 H 3.353242 1.084438 6.520218 3.869964 2.151084 40 H 2.154526 3.869361 8.638894 1.083796 3.413687 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321689 4.597425 7.073045 3.959615 5.097027 43 H 7.551609 8.273533 2.218441 8.904091 9.539432 44 H 5.464848 4.624641 7.983974 5.941416 5.158416 45 H 9.236168 9.481599 2.741122 10.608027 10.829783 46 H 7.248708 6.472832 2.661148 8.503907 7.838995 47 H 11.220536 11.088748 4.656949 12.588047 12.471324 48 H 9.671678 8.674390 4.626699 10.894556 10.001360 21 22 23 24 25 21 C 0.000000 22 C 6.830910 0.000000 23 C 4.712971 8.823591 0.000000 24 C 7.818140 2.537824 9.737702 0.000000 25 C 2.087147 7.641166 5.230765 7.970381 0.000000 26 C 8.919983 3.035042 11.051847 1.402920 9.145325 27 C 7.923318 3.766526 9.658378 1.403105 7.717718 28 C 9.957450 4.416210 12.139253 2.424540 9.969402 29 C 9.072233 4.950328 10.880107 2.424689 8.673054 30 C 10.029419 5.215544 12.065330 2.799978 9.757830 31 C 11.259747 6.621174 13.324546 4.229257 10.837087 32 H 4.794825 4.235886 4.841730 5.688578 5.922445 33 H 3.252363 3.764117 6.105016 4.580787 3.887727 34 H 2.648849 4.459149 5.152744 5.927755 4.131731 35 H 6.298037 4.864041 5.739786 4.855319 6.446914 36 H 5.964619 5.803993 4.337255 6.372015 6.411039 37 H 6.875162 4.702334 5.954262 5.378795 7.495197 38 H 3.676529 5.578212 5.086710 5.514821 3.138915 39 H 4.574338 7.202071 3.376877 7.304542 4.135083 40 H 4.612958 8.512982 2.163377 9.950802 5.907851 41 H 5.540610 9.384135 2.145529 9.744868 5.232627 42 H 1.080805 6.891298 4.799888 8.200881 3.147107 43 H 7.560202 1.081076 9.794800 2.946593 8.434236 44 H 3.132076 8.475679 5.778772 8.555216 1.081067 45 H 9.111676 2.745389 11.316579 2.163513 9.562215 46 H 7.258073 4.022664 8.734274 2.146586 6.942427 47 H 10.845751 5.084063 13.141089 3.409975 10.917003 48 H 9.366099 5.891502 11.014416 3.410213 8.734697 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812631 6.127965 8.077159 7.506246 8.384047 33 H 5.692827 4.836646 6.776289 6.072293 6.942408 34 H 6.976403 6.361832 8.189920 7.671563 8.499671 35 H 6.175518 4.653146 7.112683 5.833059 6.969403 36 H 7.656992 6.333571 8.709470 7.566434 8.673574 37 H 6.515659 5.584449 7.613285 6.829135 7.753746 38 H 6.857542 5.123449 7.696285 6.194160 7.411264 39 H 8.699356 6.870716 9.568416 7.934349 9.231991 40 H 11.136051 10.171216 12.359095 11.493730 12.526818 41 H 11.131781 9.360254 12.045736 10.422740 11.726783 42 H 9.237758 8.468698 10.358254 9.676462 10.560789 43 H 2.933857 4.309160 4.265563 5.311138 5.296185 44 H 9.732498 8.151836 10.447822 8.987521 10.109535 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395079 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254330 3.315310 0.000000 34 H 9.860572 2.586411 1.779276 0.000000 35 H 8.209477 3.061822 4.262401 4.716026 0.000000 36 H 9.948442 2.505693 4.735634 4.530747 1.776280 37 H 9.061006 2.487798 4.900107 4.856847 1.774644 38 H 8.573014 4.032778 2.551115 3.470922 3.471072 39 H 10.371391 4.285235 4.506256 4.628190 3.475860 40 H 13.875755 4.519557 6.127139 4.669932 6.483465 41 H 12.857395 5.783725 6.574139 6.173510 5.530225 42 H 11.839584 4.719927 3.649178 2.548087 6.703197 43 H 6.631095 5.175623 4.582820 5.225083 5.926549 44 H 11.093485 6.855921 4.776515 5.183204 7.044360 45 H 4.584413 6.847285 5.922229 7.009733 6.633307 46 H 4.601479 5.550361 4.326385 5.843857 3.811733 47 H 2.671109 8.960852 7.679315 9.041071 8.128104 48 H 2.673002 8.033464 6.550694 8.193991 6.060804 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812842 0.000000 39 H 3.090801 4.641435 2.413447 0.000000 40 H 5.004390 6.210145 6.009137 4.953679 0.000000 41 H 4.483353 6.254673 4.749602 2.504938 4.301250 42 H 6.199534 7.012995 4.499669 5.237226 4.204093 43 H 6.850909 5.680140 6.555625 8.257515 9.355005 44 H 7.085540 8.241591 3.658948 4.495532 6.698025 45 H 7.966170 6.713306 7.401866 9.220407 11.195447 46 H 5.504449 4.984611 4.192136 5.839716 9.393585 47 H 9.695165 8.521328 8.735839 10.632247 13.276067 48 H 7.813679 7.251113 6.270390 7.896650 11.817922 41 42 43 44 45 41 H 0.000000 42 H 6.003686 0.000000 43 H 10.426751 7.554459 0.000000 44 H 5.441002 4.163721 9.271371 0.000000 45 H 11.588567 9.308015 2.291553 10.231685 0.000000 46 H 8.329007 7.866880 4.771086 7.348506 4.296628 47 H 13.103844 11.201878 4.726092 11.404313 2.462558 48 H 10.348269 10.060878 6.330374 8.927406 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864660 0.0631279 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3647023858 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3103584903 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2971. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2829 2633. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2971. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3036 1981. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000303 -0.000000830 -0.000000568 2 9 0.000000218 -0.000000267 0.000000312 3 9 -0.000000323 0.000000896 0.000000873 4 8 -0.000000168 0.000000396 0.000000193 5 7 0.000000255 -0.000000150 0.000001062 6 7 -0.000000073 -0.000000223 -0.000000532 7 7 0.000000160 0.000000226 0.000001048 8 7 0.000000389 0.000000033 0.000001620 9 7 -0.000000207 -0.000000127 -0.000001086 10 6 -0.000000062 0.000000130 0.000000225 11 6 -0.000000035 -0.000000070 -0.000000303 12 6 0.000000254 -0.000000248 0.000000443 13 6 -0.000000110 0.000000329 0.000000371 14 6 -0.000000330 0.000000321 -0.000000575 15 6 0.000000105 -0.000000279 -0.000000512 16 6 0.000000070 0.000000135 0.000000417 17 6 -0.000000284 0.000000741 0.000000511 18 6 0.000000090 -0.000000528 -0.000000716 19 6 -0.000000051 0.000000309 0.000000593 20 6 -0.000000356 0.000000945 0.000000662 21 6 0.000000415 -0.000000110 0.000001168 22 6 0.000000295 -0.000000879 -0.000000699 23 6 -0.000000182 0.000000718 0.000000745 24 6 0.000000062 -0.000000428 -0.000000783 25 6 0.000000145 0.000000362 0.000001503 26 6 0.000000260 -0.000000735 -0.000000983 27 6 -0.000000122 -0.000000020 -0.000000720 28 6 0.000000101 -0.000000612 -0.000001217 29 6 -0.000000065 0.000000027 -0.000000662 30 6 -0.000000027 -0.000000260 -0.000000955 31 6 -0.000000311 -0.000000250 -0.000000951 32 1 0.000000041 -0.000000209 -0.000000318 33 1 0.000000262 -0.000000311 0.000000364 34 1 0.000000361 -0.000000460 0.000000407 35 1 -0.000000406 0.000000472 -0.000000586 36 1 -0.000000390 0.000000504 -0.000000458 37 1 -0.000000332 0.000000189 -0.000000937 38 1 -0.000000099 0.000000434 0.000000521 39 1 -0.000000397 0.000000901 0.000000464 40 1 0.000000084 0.000000138 0.000000645 41 1 -0.000000517 0.000001255 0.000000768 42 1 0.000000525 -0.000000390 0.000001189 43 1 0.000000467 -0.000001154 -0.000000835 44 1 0.000000126 0.000000534 0.000001729 45 1 0.000000289 -0.000001047 -0.000001110 46 1 -0.000000225 0.000000175 -0.000000480 47 1 0.000000153 -0.000000899 -0.000001249 48 1 -0.000000360 0.000000316 -0.000000599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001729 RMS 0.000000589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000026 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 16 101 DE= 0.00D+00 DEPred=-2.09D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 2.13D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 Eigenvalues --- 0.00144 0.00308 0.00369 0.00463 0.00547 Eigenvalues --- 0.00838 0.01009 0.01323 0.01421 0.01524 Eigenvalues --- 0.01813 0.01864 0.01917 0.02049 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02164 0.02173 Eigenvalues --- 0.02177 0.02196 0.02201 0.02214 0.02223 Eigenvalues --- 0.02241 0.02244 0.02255 0.02264 0.02444 Eigenvalues --- 0.02479 0.02508 0.02663 0.02819 0.04007 Eigenvalues --- 0.04780 0.04996 0.05086 0.05501 0.05649 Eigenvalues --- 0.05688 0.05701 0.05962 0.06592 0.06741 Eigenvalues --- 0.07450 0.08029 0.08334 0.09212 0.12529 Eigenvalues --- 0.14620 0.15209 0.15856 0.15946 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16015 Eigenvalues --- 0.16041 0.16085 0.16262 0.16641 0.17091 Eigenvalues --- 0.17437 0.19593 0.20423 0.21844 0.22265 Eigenvalues --- 0.22688 0.22843 0.23391 0.23903 0.24080 Eigenvalues --- 0.24593 0.24715 0.24839 0.24997 0.25053 Eigenvalues --- 0.25190 0.25752 0.25869 0.26475 0.27404 Eigenvalues --- 0.28305 0.29090 0.29601 0.31709 0.31994 Eigenvalues --- 0.32880 0.33549 0.34247 0.34424 0.34454 Eigenvalues --- 0.34480 0.34647 0.34764 0.35084 0.35328 Eigenvalues --- 0.35346 0.35375 0.35447 0.35486 0.35546 Eigenvalues --- 0.35712 0.35900 0.35992 0.36117 0.36217 Eigenvalues --- 0.37274 0.41162 0.42015 0.42334 0.42809 Eigenvalues --- 0.42962 0.44780 0.45037 0.45390 0.46083 Eigenvalues --- 0.46496 0.46676 0.47040 0.47473 0.47794 Eigenvalues --- 0.48688 0.49204 0.49773 0.50323 0.52677 Eigenvalues --- 0.52875 0.53980 0.55228 0.56341 0.60724 Eigenvalues --- 0.64524 0.66189 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.07122898D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.43576104D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003086 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 -0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 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D120 -0.00560 -0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-8.643653D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664385 2.622774 2 9 0 -3.555854 -0.969128 1.768340 3 9 0 -6.961812 -0.892989 -1.449284 4 8 0 -0.770954 0.251588 -1.224665 5 7 0 -2.109161 1.983785 0.749136 6 7 0 1.548944 -1.080077 0.259552 7 7 0 -1.832913 2.689716 -0.368503 8 7 0 -3.694809 3.487537 0.625634 9 7 0 8.590529 0.980004 -1.725802 10 6 0 -1.492861 -0.226086 -0.115076 11 6 0 -0.877929 -1.596629 0.293747 12 6 0 -1.355129 0.789132 1.047526 13 6 0 -2.971501 -0.419452 -0.464912 14 6 0 -0.803468 -2.546286 -0.903088 15 6 0 0.481907 -1.425984 0.908983 16 6 0 -3.932428 -0.776907 0.480847 17 6 0 -3.422347 -0.231633 -1.772447 18 6 0 2.645810 -0.977207 1.082637 19 6 0 -5.275403 -0.941796 0.182410 20 6 0 -4.759811 -0.387378 -2.124194 21 6 0 -3.227284 2.461614 1.316798 22 6 0 2.399121 -1.256200 2.404364 23 6 0 -5.667104 -0.739848 -1.134728 24 6 0 3.931034 -0.573823 0.499593 25 6 0 -2.812039 3.580254 -0.395627 26 6 0 5.129833 -0.655501 1.223744 27 6 0 3.964120 -0.089699 -0.816930 28 6 0 6.329471 -0.255701 0.656719 29 6 0 5.158982 0.311323 -1.394548 30 6 0 6.349580 0.232050 -0.658454 31 6 0 7.584880 0.644227 -1.247510 32 1 0 -1.542632 -2.019848 1.054491 33 1 0 -0.300451 1.052196 1.158487 34 1 0 -1.726037 0.385133 1.988278 35 1 0 -0.126065 -2.143103 -1.657131 36 1 0 -1.792348 -2.676710 -1.350642 37 1 0 -0.432892 -3.524759 -0.586502 38 1 0 -0.969625 1.204757 -1.298567 39 1 0 -2.689633 0.037784 -2.525142 40 1 0 -5.988799 -1.215296 0.951096 41 1 0 -5.101277 -0.239692 -3.142956 42 1 0 -3.649761 2.040213 2.217949 43 1 0 3.081135 -1.233097 3.242843 44 1 0 -2.880750 4.322621 -1.178492 45 1 0 5.131372 -1.047081 2.236256 46 1 0 3.035136 -0.032051 -1.374356 47 1 0 7.254511 -0.322924 1.220343 48 1 0 5.179372 0.688153 -2.412214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443494 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558925 4.266601 6.299780 0.000000 5 N 4.998837 3.442585 6.054511 2.947404 0.000000 6 N 2.562470 5.324257 8.682631 3.059110 4.796735 7 N 5.879785 4.574031 6.348974 2.793786 1.350469 8 N 7.090679 4.602928 5.845306 4.737500 2.188791 9 N 9.348450 12.788384 15.667159 9.403143 11.027976 10 C 3.819708 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367645 2.394353 3.813486 12 C 3.595586 2.907618 6.363842 2.406878 1.443882 13 C 4.992524 2.372978 4.137125 2.422793 2.827205 14 C 3.952139 4.147237 6.399759 2.816481 4.995620 15 C 1.750776 4.153399 7.826523 2.989375 4.285523 16 C 5.224042 1.355136 3.593891 3.736507 3.319292 17 C 6.226583 3.619240 3.615195 2.750173 3.604291 18 C 2.538183 6.239462 9.936001 4.302076 5.611457 19 C 6.539889 2.339395 2.347080 4.867657 4.348021 20 C 7.383138 4.115795 2.357955 4.138648 4.572131 21 C 5.877053 3.475894 5.731603 4.168550 1.341924 22 C 1.713894 5.995720 10.129638 5.049024 5.793262 23 C 7.492605 3.596909 1.341143 4.996330 4.860667 24 C 3.977811 7.603911 11.070414 5.075732 6.564113 25 C 7.021219 5.092434 6.191988 3.991660 2.086440 26 C 4.708228 8.708393 12.385853 6.452659 7.719723 27 C 4.964738 8.000438 10.973656 4.764835 6.605803 28 C 6.082118 9.973180 13.472178 7.362947 8.731228 29 C 6.284173 9.359048 12.180600 5.932670 7.760052 30 C 6.762408 10.268874 13.382238 7.143038 8.752153 31 C 8.187731 11.653935 14.629080 8.365085 9.987764 32 H 2.799489 2.380473 6.075048 3.308997 4.055031 33 H 3.259626 3.880118 7.413362 2.557686 2.075297 34 H 3.275452 2.287056 6.392478 3.354552 2.058628 35 H 4.394585 4.987537 6.952224 2.517430 5.172426 36 H 4.823997 3.969111 5.469438 3.103876 5.121490 37 H 3.893219 4.672197 7.092066 3.844780 5.910826 38 H 5.153866 4.562924 6.350556 0.976455 2.469517 39 H 6.420449 4.494241 4.502813 2.327720 3.852890 40 H 6.956524 2.578315 2.610069 5.840512 5.032544 41 H 8.336567 5.200119 2.599406 4.761606 5.389340 42 H 5.765106 3.044190 5.746473 4.830972 2.129330 43 H 2.451460 6.803930 11.090199 6.082887 6.595914 44 H 7.966710 6.094439 6.628045 4.585486 3.127499 45 H 4.442547 8.700168 12.643261 6.964336 7.988929 46 H 4.885517 7.361779 10.034231 3.819579 5.919172 47 H 6.788877 10.843517 14.476039 8.409293 9.655117 48 H 7.107343 9.824855 12.281514 6.083358 8.049565 6 7 8 9 10 6 N 0.000000 7 N 5.103209 0.000000 8 N 6.963768 2.256432 0.000000 9 N 7.600624 10.649579 12.757214 0.000000 10 C 3.181544 2.946483 4.380437 10.282210 0.000000 11 C 2.481472 4.441095 5.821831 10.018448 1.556813 12 C 3.542384 2.417774 3.596316 10.326853 1.549607 13 C 4.625548 3.312492 4.120319 11.714472 1.531715 14 C 3.005884 5.362952 6.863226 10.067709 2.545497 15 C 1.296140 4.891763 6.455071 8.858929 2.527481 16 C 5.494207 4.140873 4.273513 12.836685 2.570995 17 C 5.437151 3.609936 4.433650 12.073916 2.543586 18 C 1.375197 5.967503 7.768285 6.859861 4.373477 19 C 6.826183 5.034096 4.723739 14.127939 3.861135 20 C 6.779562 4.595399 4.869368 13.426095 3.838689 21 C 6.039346 2.199213 1.322424 12.292814 3.504599 22 C 2.313879 6.416319 7.924828 7.771256 4.749340 23 C 7.357385 5.200964 4.985941 14.373147 4.327580 24 C 2.447093 6.680371 8.640834 5.392370 5.469678 25 C 6.416082 1.323813 1.353091 11.770693 4.038212 26 C 3.732653 7.887050 9.767130 4.832299 6.770296 27 C 2.823603 6.444519 8.575360 4.834664 5.503620 28 C 4.867318 8.737910 10.700421 3.509381 7.860371 29 C 4.207662 7.456281 9.620764 3.511748 6.795062 30 C 5.060684 8.548532 10.636581 2.592396 7.874582 31 C 6.455771 9.677371 11.782380 1.163117 9.189409 32 H 3.327603 4.928404 5.928497 10.927493 2.141950 33 H 2.962252 2.713228 4.211471 9.347399 2.162824 34 H 3.982566 3.298021 3.918900 10.980883 2.202739 35 H 2.758506 5.284887 7.046351 9.259456 2.814431 36 H 4.038093 5.455711 6.747072 11.014374 2.760775 37 H 3.258827 6.373953 7.828262 10.149533 3.496716 38 H 3.740506 1.953302 4.042310 9.572334 1.929180 39 H 5.193233 3.523891 4.778972 11.347633 2.703758 40 H 7.570606 5.853362 5.242610 14.984723 4.725327 41 H 7.517229 5.192420 5.483854 13.818883 4.710510 42 H 6.371660 3.226844 2.152265 12.903562 3.902734 43 H 3.357239 7.251079 8.663001 7.742007 5.762910 44 H 7.132972 2.102480 2.148238 11.960890 4.873173 45 H 4.091729 8.321640 10.052778 5.636732 7.076953 46 H 2.444745 5.667244 7.853638 5.657752 4.703849 47 H 5.835229 9.704726 11.608656 3.487455 8.849250 48 H 4.842001 7.573318 9.788573 3.491752 7.115572 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529642 3.903106 3.068515 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482293 17 C 3.550555 3.642472 1.395775 3.601657 4.884644 18 C 3.663709 4.373637 5.853220 4.278158 2.216762 19 C 4.447357 4.371851 2.449456 4.873489 5.823140 20 C 4.730512 4.799567 2.439733 4.669543 6.144467 21 C 4.799525 2.524810 3.397125 5.990145 5.388676 22 C 3.912754 4.485397 6.146256 4.781227 2.437355 23 C 5.070584 5.068840 2.795994 5.193441 6.515971 24 C 4.920836 5.486474 6.971305 5.317296 3.576346 25 C 5.569213 3.463472 4.003483 6.467330 6.133067 26 C 6.151733 6.646259 8.278822 6.580467 4.721857 27 C 5.191327 5.704642 6.952373 5.363967 4.109773 28 C 7.340058 7.765146 9.369790 7.652359 5.968853 29 C 6.552474 6.973211 8.216022 6.630104 5.495409 30 C 7.515826 7.910958 9.345827 7.677571 6.295675 31 C 8.889097 9.231032 10.638658 8.981224 7.706391 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741916 1.088946 2.866475 4.219519 3.052874 35 H 2.160986 4.174179 3.533959 1.090877 2.732916 36 H 2.169506 4.237268 2.696319 1.093251 3.441287 37 H 2.165775 4.704278 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709344 3.775491 3.728407 39 H 3.728233 3.887079 2.129099 3.586934 4.898418 40 H 5.167060 5.049547 3.426738 5.665437 6.474272 41 H 5.611495 5.714214 3.426394 5.367359 6.999817 42 H 4.961071 2.863639 3.702395 6.235240 5.549648 43 H 4.950102 5.346893 7.144500 5.831239 3.498585 44 H 6.419992 4.446146 4.796320 7.181422 6.979360 45 H 6.339325 6.845397 8.564274 6.879348 4.850026 46 H 4.532389 5.080775 6.087434 4.612847 3.698062 47 H 8.283566 8.682881 10.364397 8.624576 6.868904 48 H 7.016648 7.394572 8.453136 6.966594 6.129119 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785609 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418196 4.103056 6.809813 4.130960 4.722904 22 C 6.634617 7.237747 1.373191 7.995889 8.515456 23 C 2.370772 2.388284 8.606834 1.388908 1.387969 24 C 7.866106 7.703991 1.467808 9.219245 9.080187 25 C 4.583485 4.098608 7.262495 5.181817 4.745931 26 C 9.093470 9.071748 2.508740 10.461132 10.444407 27 C 8.031933 7.449366 2.476685 9.332391 8.826354 28 C 10.276632 10.049846 3.777742 11.634810 11.433416 29 C 9.346394 8.606790 3.756700 10.627017 9.970107 30 C 10.394022 9.846144 4.267507 11.714316 11.222774 31 C 11.732656 11.054490 5.696757 13.036373 12.418703 32 H 2.754105 3.837007 4.316357 3.981997 4.808247 33 H 4.122629 4.470439 3.578364 5.447832 5.721386 34 H 2.913906 4.171442 4.667890 4.197606 5.168461 35 H 4.574477 3.812151 4.068039 5.598458 4.977180 36 H 3.397580 2.968707 5.339139 4.182326 3.826913 37 H 4.575661 4.603041 4.330641 5.541916 5.561464 38 H 3.983906 2.881602 4.847934 5.033956 4.193097 39 H 3.353242 1.084438 6.520217 3.869965 2.151084 40 H 2.154525 3.869361 8.638892 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321684 4.597419 7.073045 3.959609 5.097019 43 H 7.551609 8.273534 2.218440 8.904091 9.539432 44 H 5.464853 4.624644 7.983968 5.941422 5.158421 45 H 9.236175 9.481602 2.741120 10.608032 10.829785 46 H 7.248692 6.472820 2.661148 8.503894 7.838987 47 H 11.220541 11.088752 4.656948 12.588051 12.471327 48 H 9.671664 8.674380 4.626699 10.894545 10.001354 21 22 23 24 25 21 C 0.000000 22 C 6.830912 0.000000 23 C 4.712968 8.823592 0.000000 24 C 7.818133 2.537823 9.737701 0.000000 25 C 2.087147 7.641166 5.230769 7.970370 0.000000 26 C 8.920004 3.035044 11.051848 1.402920 9.145344 27 C 7.923274 3.766521 9.658372 1.403105 7.717666 28 C 9.957463 4.416211 12.139255 2.424540 9.969413 29 C 9.072189 4.950323 10.880101 2.424688 8.673000 30 C 10.029402 5.215541 12.065327 2.799977 9.757808 31 C 11.259727 6.621171 13.324544 4.229256 10.837060 32 H 4.794826 4.235886 4.841730 5.688578 5.922447 33 H 3.252364 3.764119 6.105016 4.580780 3.887726 34 H 2.648850 4.459150 5.152743 5.927751 4.131732 35 H 6.298034 4.864042 5.739786 4.855322 6.446911 36 H 5.964617 5.803992 4.337256 6.372017 6.411039 37 H 6.875161 4.702333 5.954264 5.378799 7.495197 38 H 3.676527 5.578212 5.086713 5.514814 3.138913 39 H 4.574333 7.202071 3.376877 7.304541 4.135083 40 H 4.612957 8.512981 2.163377 9.950800 5.907856 41 H 5.540605 9.384136 2.145529 9.744867 5.232629 42 H 1.080805 6.891303 4.799881 8.200876 3.147107 43 H 7.560204 1.081076 9.794800 2.946590 8.434234 44 H 3.132076 8.475678 5.778778 8.555205 1.081067 45 H 9.111722 2.745395 11.316582 2.163512 9.562260 46 H 7.258001 4.022658 8.734265 2.146587 6.942342 47 H 10.845781 5.084065 13.141092 3.409975 10.917031 48 H 9.366032 5.891496 11.014408 3.410213 8.734616 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812627 6.127970 8.077156 7.506250 8.384047 33 H 5.692844 4.836606 6.776300 6.072256 6.942394 34 H 6.976416 6.361803 8.189928 7.671535 8.499660 35 H 6.175505 4.653173 7.112675 5.833085 6.969411 36 H 7.656980 6.333593 8.709462 7.566456 8.673581 37 H 6.515638 5.584483 7.613271 6.829167 7.753755 38 H 6.857550 5.123419 7.696290 6.194131 7.411253 39 H 8.699358 6.870710 9.568418 7.934344 9.231990 40 H 11.136053 10.171208 12.359096 11.493721 12.526814 41 H 11.131782 9.360251 12.045737 10.422738 11.726782 42 H 9.237780 8.468659 10.358269 9.676422 10.560775 43 H 2.933861 4.309151 4.265563 5.311128 5.296179 44 H 9.732517 8.151781 10.447832 8.987463 10.109511 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254314 3.315311 0.000000 34 H 9.860559 2.586412 1.779276 0.000000 35 H 8.209487 3.061822 4.262400 4.716026 0.000000 36 H 9.948450 2.505692 4.735634 4.530747 1.776280 37 H 9.061018 2.487798 4.900107 4.856848 1.774644 38 H 8.573001 4.032778 2.551113 3.470921 3.471070 39 H 10.371390 4.285235 4.506256 4.628189 3.475858 40 H 13.875750 4.519556 6.127139 4.669931 6.483465 41 H 12.857395 5.783724 6.574139 6.173509 5.530224 42 H 11.839566 4.719928 3.649180 2.548088 6.703194 43 H 6.631088 5.175624 4.582819 5.225084 5.926550 44 H 11.093455 6.855923 4.776514 5.183204 7.044357 45 H 4.584413 6.847275 5.922268 7.009764 6.633278 46 H 4.601479 5.550369 4.326318 5.843810 3.811784 47 H 2.671109 8.960847 7.679338 9.041090 8.128088 48 H 2.673002 8.033471 6.550640 8.193950 6.060843 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968044 4.812841 0.000000 39 H 3.090801 4.641435 2.413450 0.000000 40 H 5.004391 6.210147 6.009139 4.953679 0.000000 41 H 4.483354 6.254673 4.749606 2.504938 4.301250 42 H 6.199531 7.012995 4.499666 5.237220 4.204088 43 H 6.850910 5.680140 6.555623 8.257515 9.355005 44 H 7.085541 8.241591 3.658947 4.495533 6.698032 45 H 7.966143 6.713263 7.401886 9.220410 11.195452 46 H 5.504488 4.984671 4.192081 5.839706 9.393572 47 H 9.695149 8.521302 8.735852 10.632251 13.276071 48 H 7.813713 7.251162 6.270346 7.896642 11.817910 41 42 43 44 45 41 H 0.000000 42 H 6.003679 0.000000 43 H 10.426752 7.554464 0.000000 44 H 5.441007 4.163721 9.271369 0.000000 45 H 11.588568 9.308062 2.291570 10.231730 0.000000 46 H 8.329002 7.866815 4.771075 7.348417 4.296628 47 H 13.103846 11.201909 4.726096 11.404341 2.462559 48 H 10.348266 10.060818 6.330361 8.927317 4.962018 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864659 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3650329657 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3106890463 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1113. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3446 3291. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1113. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2811 2465. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000305 -0.000000811 -0.000000598 2 9 0.000000233 -0.000000273 0.000000282 3 9 -0.000000292 0.000000898 0.000000897 4 8 -0.000000109 0.000000390 0.000000251 5 7 0.000000195 -0.000000084 0.000000985 6 7 -0.000000011 -0.000000146 -0.000000546 7 7 0.000000247 0.000000232 0.000001025 8 7 0.000000434 0.000000028 0.000001666 9 7 -0.000000224 -0.000000133 -0.000001082 10 6 -0.000000030 0.000000077 0.000000174 11 6 -0.000000150 0.000000067 -0.000000323 12 6 0.000000250 -0.000000208 0.000000475 13 6 -0.000000138 0.000000356 0.000000303 14 6 -0.000000291 0.000000275 -0.000000633 15 6 0.000000116 -0.000000334 -0.000000436 16 6 0.000000048 0.000000127 0.000000434 17 6 -0.000000258 0.000000726 0.000000589 18 6 -0.000000025 -0.000000517 -0.000000770 19 6 0.000000047 0.000000303 0.000000689 20 6 -0.000000336 0.000000936 0.000000684 21 6 0.000000372 -0.000000124 0.000001207 22 6 0.000000350 -0.000000905 -0.000000687 23 6 -0.000000272 0.000000731 0.000000616 24 6 0.000000056 -0.000000468 -0.000000731 25 6 0.000000066 0.000000298 0.000001559 26 6 0.000000293 -0.000000689 -0.000000980 27 6 -0.000000150 -0.000000059 -0.000000777 28 6 0.000000083 -0.000000642 -0.000001099 29 6 -0.000000109 0.000000018 -0.000000706 30 6 -0.000000061 -0.000000275 -0.000000927 31 6 -0.000000147 -0.000000203 -0.000001018 32 1 0.000000042 -0.000000211 -0.000000314 33 1 0.000000298 -0.000000341 0.000000377 34 1 0.000000359 -0.000000452 0.000000389 35 1 -0.000000418 0.000000467 -0.000000568 36 1 -0.000000392 0.000000506 -0.000000464 37 1 -0.000000339 0.000000183 -0.000000915 38 1 -0.000000152 0.000000428 0.000000497 39 1 -0.000000404 0.000000907 0.000000469 40 1 0.000000048 0.000000136 0.000000626 41 1 -0.000000524 0.000001255 0.000000770 42 1 0.000000532 -0.000000380 0.000001170 43 1 0.000000444 -0.000001191 -0.000000812 44 1 0.000000159 0.000000509 0.000001724 45 1 0.000000282 -0.000000994 -0.000001111 46 1 -0.000000235 0.000000155 -0.000000465 47 1 0.000000148 -0.000000870 -0.000001268 48 1 -0.000000341 0.000000301 -0.000000628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001724 RMS 0.000000589 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 0.000000028 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 16 102 DE= -9.09D-12 DEPred=-8.64D-12 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 Eigenvalues --- 0.00129 0.00324 0.00369 0.00476 0.00547 Eigenvalues --- 0.00839 0.01008 0.01334 0.01423 0.01524 Eigenvalues --- 0.01813 0.01863 0.01917 0.02049 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02164 0.02173 Eigenvalues --- 0.02177 0.02196 0.02201 0.02214 0.02223 Eigenvalues --- 0.02241 0.02244 0.02255 0.02264 0.02444 Eigenvalues --- 0.02481 0.02507 0.02668 0.02817 0.04007 Eigenvalues --- 0.04786 0.04999 0.05089 0.05513 0.05650 Eigenvalues --- 0.05693 0.05702 0.05968 0.06598 0.06732 Eigenvalues --- 0.07456 0.08025 0.08341 0.09213 0.12530 Eigenvalues --- 0.14628 0.15220 0.15856 0.15950 0.16000 Eigenvalues --- 0.16002 0.16002 0.16005 0.16006 0.16015 Eigenvalues --- 0.16032 0.16087 0.16258 0.16639 0.17092 Eigenvalues --- 0.17442 0.19584 0.20425 0.21841 0.22266 Eigenvalues --- 0.22688 0.22853 0.23396 0.23911 0.24095 Eigenvalues --- 0.24600 0.24737 0.24841 0.24998 0.25061 Eigenvalues --- 0.25196 0.25759 0.25870 0.26470 0.27396 Eigenvalues --- 0.28307 0.29101 0.29599 0.31714 0.32011 Eigenvalues --- 0.32888 0.33561 0.34243 0.34427 0.34455 Eigenvalues --- 0.34480 0.34645 0.34771 0.35088 0.35328 Eigenvalues --- 0.35348 0.35376 0.35447 0.35486 0.35545 Eigenvalues --- 0.35711 0.35900 0.35994 0.36111 0.36223 Eigenvalues --- 0.37272 0.41161 0.41974 0.42350 0.42797 Eigenvalues --- 0.42963 0.44762 0.45062 0.45411 0.46082 Eigenvalues --- 0.46503 0.46691 0.47040 0.47475 0.47801 Eigenvalues --- 0.48712 0.49182 0.49788 0.50325 0.52692 Eigenvalues --- 0.52867 0.54014 0.55266 0.56339 0.60722 Eigenvalues --- 0.64544 0.66254 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.47978089D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.29369999D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004647 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 -0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 -0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59495 0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77376 R34 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65149 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 -0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 -0.00000 0.00000 -0.00000 -0.00000 1.86151 A3 2.09059 0.00000 0.00000 0.00000 0.00000 2.09060 A4 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 -0.00000 0.00000 -0.00000 -0.00000 2.26832 A6 1.95702 -0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 -0.00000 0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 0.00000 0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 0.00000 0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 0.00000 0.00000 -0.00000 -0.00000 1.90030 A11 1.93689 -0.00000 0.00000 0.00000 0.00000 1.93689 A12 1.92264 -0.00000 0.00000 -0.00000 -0.00000 1.92264 A13 1.90726 0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.94453 -0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 -0.00000 0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 -0.00000 0.00000 -0.00000 -0.00000 1.92505 A19 1.91038 -0.00000 0.00000 -0.00000 -0.00000 1.91038 A20 1.88471 0.00000 0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 0.00000 0.00000 0.00000 0.00000 1.90273 A23 1.88349 -0.00000 0.00000 -0.00000 -0.00000 1.88349 A24 1.89623 -0.00000 0.00000 -0.00000 -0.00000 1.89623 A25 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90749 0.00000 0.00000 -0.00000 -0.00000 1.90749 A27 2.14424 -0.00000 0.00000 -0.00000 -0.00000 2.14424 A28 2.10457 -0.00000 0.00000 0.00000 0.00000 2.10457 A29 2.03435 0.00000 0.00000 0.00000 0.00000 2.03435 A30 1.91942 0.00000 0.00000 0.00000 0.00000 1.91942 A31 1.92874 0.00000 0.00000 -0.00000 -0.00000 1.92874 A32 1.92369 -0.00000 0.00000 -0.00000 -0.00000 1.92369 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89706 A35 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12173 -0.00000 0.00000 0.00000 0.00000 2.12173 A38 2.17768 -0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04553 0.00000 0.00000 0.00000 0.00000 2.04553 A41 2.15578 0.00000 0.00000 -0.00000 -0.00000 2.15577 A42 2.13191 0.00000 0.00000 0.00000 0.00000 2.13192 A43 2.05488 -0.00000 0.00000 0.00000 0.00000 2.05488 A44 2.09637 -0.00000 0.00000 -0.00000 -0.00000 2.09637 A45 2.00160 0.00000 0.00000 -0.00000 -0.00000 2.00160 A46 2.07282 -0.00000 0.00000 -0.00000 -0.00000 2.07282 A47 2.20865 -0.00000 0.00000 0.00000 0.00000 2.20865 A48 2.04913 -0.00000 0.00000 0.00000 0.00000 2.04913 A49 2.11211 0.00000 0.00000 0.00000 0.00000 2.11211 A50 2.12194 -0.00000 0.00000 -0.00000 -0.00000 2.12194 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12322 0.00000 0.00000 -0.00000 -0.00000 2.12322 A53 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A54 1.92807 0.00000 0.00000 0.00000 0.00000 1.92807 A55 2.14073 -0.00000 0.00000 -0.00000 -0.00000 2.14072 A56 2.21437 -0.00000 0.00000 0.00000 0.00000 2.21437 A57 1.92199 -0.00000 0.00000 0.00000 0.00000 1.92199 A58 2.11025 -0.00000 0.00000 -0.00000 -0.00000 2.11025 A59 2.25087 0.00000 0.00000 0.00000 0.00000 2.25088 A60 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 A61 2.08615 0.00000 0.00000 0.00000 0.00000 2.08615 A62 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A63 2.12607 0.00000 0.00000 0.00000 0.00000 2.12607 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.07631 -0.00000 0.00000 -0.00000 -0.00000 2.07631 A66 2.00532 0.00000 0.00000 0.00000 0.00000 2.00532 A67 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A68 2.15574 0.00000 0.00000 0.00000 0.00000 2.15574 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09860 -0.00000 0.00000 0.00000 0.00000 2.09860 A71 2.07653 0.00000 0.00000 -0.00000 -0.00000 2.07653 A72 2.10719 -0.00000 0.00000 0.00000 0.00000 2.10719 A73 2.07171 -0.00000 0.00000 -0.00000 -0.00000 2.07171 A74 2.10427 0.00000 0.00000 0.00000 0.00000 2.10427 A75 2.09013 0.00000 0.00000 0.00000 0.00000 2.09013 A76 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A77 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08999 A78 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10278 -0.00000 0.00000 -0.00000 -0.00000 2.10278 A80 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A81 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A82 2.09328 -0.00000 0.00000 0.00000 0.00000 2.09328 A83 2.09586 -0.00000 0.00000 0.00000 0.00000 2.09586 A84 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 A85 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D1 0.00526 0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12107 0.00000 0.00000 0.00000 0.00000 -3.12107 D3 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D4 3.12494 0.00000 0.00000 0.00001 0.00001 3.12495 D5 -2.84354 0.00000 0.00000 -0.00001 -0.00001 -2.84355 D6 -0.75946 -0.00000 0.00000 -0.00001 -0.00001 -0.75947 D7 1.35326 -0.00000 0.00000 -0.00001 -0.00001 1.35325 D8 3.00371 -0.00000 0.00000 -0.00000 -0.00000 3.00371 D9 0.01494 -0.00000 0.00000 -0.00000 -0.00000 0.01494 D10 -1.01661 -0.00000 0.00000 0.00000 0.00000 -1.01660 D11 1.06003 0.00000 0.00000 0.00000 0.00000 1.06004 D12 3.12998 -0.00000 0.00000 0.00000 0.00000 3.12999 D13 1.93669 0.00000 0.00000 0.00000 0.00000 1.93669 D14 -2.26985 0.00000 0.00000 -0.00000 -0.00000 -2.26985 D15 -0.19990 0.00000 0.00000 -0.00000 -0.00000 -0.19990 D16 -0.02238 -0.00000 0.00000 -0.00000 -0.00000 -0.02239 D17 3.12538 0.00000 0.00000 0.00000 0.00000 3.12538 D18 -2.99073 -0.00000 0.00000 0.00000 0.00000 -2.99073 D19 0.15703 0.00000 0.00000 0.00001 0.00001 0.15704 D20 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D21 3.12163 -0.00000 0.00000 -0.00000 -0.00000 3.12162 D22 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D23 -3.12623 -0.00000 0.00000 -0.00000 -0.00000 -3.12624 D24 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D25 3.13091 -0.00000 0.00000 -0.00000 -0.00000 3.13091 D26 0.01887 0.00000 0.00000 0.00000 0.00000 0.01887 D27 -3.12921 0.00000 0.00000 -0.00000 -0.00000 -3.12921 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13961 0.00000 0.00000 0.00000 0.00000 3.13961 D30 -0.91732 -0.00000 0.00000 -0.00000 -0.00000 -0.91732 D31 1.23694 -0.00000 0.00000 -0.00000 -0.00000 1.23694 D32 -2.99583 -0.00000 0.00000 -0.00000 -0.00000 -2.99583 D33 -2.98712 0.00000 0.00000 -0.00000 -0.00000 -2.98712 D34 -0.83286 0.00000 0.00000 0.00000 0.00000 -0.83286 D35 1.21756 -0.00000 0.00000 -0.00000 -0.00000 1.21756 D36 1.18781 0.00000 0.00000 -0.00000 -0.00000 1.18781 D37 -2.94111 0.00000 0.00000 -0.00000 -0.00000 -2.94111 D38 -0.89070 -0.00000 0.00000 -0.00000 -0.00000 -0.89070 D39 1.24339 0.00000 0.00000 0.00000 0.00000 1.24339 D40 -0.83723 -0.00000 0.00000 0.00000 0.00000 -0.83723 D41 -2.94613 0.00000 0.00000 0.00000 0.00000 -2.94613 D42 -2.98317 0.00000 0.00000 0.00000 0.00000 -2.98317 D43 1.21939 -0.00000 0.00000 0.00000 0.00000 1.21939 D44 -0.88951 0.00000 0.00000 0.00000 0.00000 -0.88950 D45 -0.88112 0.00000 0.00000 0.00000 0.00000 -0.88111 D46 -2.96174 -0.00000 0.00000 0.00000 0.00000 -2.96173 D47 1.21255 0.00000 0.00000 0.00000 0.00000 1.21255 D48 -3.04563 -0.00000 0.00000 0.00000 0.00000 -3.04562 D49 0.08833 -0.00000 0.00000 0.00000 0.00000 0.08833 D50 1.16823 -0.00000 0.00000 0.00000 0.00000 1.16823 D51 -1.98101 -0.00000 0.00000 0.00000 0.00000 -1.98101 D52 -0.94312 0.00000 0.00000 0.00000 0.00000 -0.94312 D53 2.19083 0.00000 0.00000 0.00000 0.00000 2.19084 D54 1.11654 -0.00000 0.00000 0.00000 0.00000 1.11654 D55 -0.98094 -0.00000 0.00000 0.00000 0.00000 -0.98093 D56 -3.07539 -0.00000 0.00000 0.00000 0.00000 -3.07538 D57 -1.04883 0.00000 0.00000 0.00000 0.00000 -1.04882 D58 3.13688 0.00000 0.00000 0.00000 0.00000 3.13688 D59 1.04243 0.00000 0.00000 0.00000 0.00000 1.04243 D60 -3.12007 0.00000 0.00000 0.00000 0.00000 -3.12007 D61 1.06564 0.00000 0.00000 0.00000 0.00000 1.06564 D62 -1.02882 0.00000 0.00000 0.00000 0.00000 -1.02881 D63 1.88620 -0.00000 0.00000 -0.00001 -0.00001 1.88619 D64 -1.23837 -0.00000 0.00000 -0.00001 -0.00001 -1.23838 D65 -2.23458 -0.00000 0.00000 -0.00001 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3.13550 D84 -0.00688 0.00000 0.00000 -0.00000 -0.00000 -0.00688 D85 0.00364 0.00000 0.00000 -0.00000 -0.00000 0.00364 D86 -3.12485 -0.00000 0.00000 -0.00001 -0.00001 -3.12486 D87 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D88 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D89 -2.95858 -0.00000 0.00000 -0.00007 -0.00007 -2.95866 D90 0.18582 -0.00000 0.00000 -0.00007 -0.00007 0.18575 D91 0.20002 -0.00000 0.00000 -0.00008 -0.00008 0.19995 D92 -2.93876 -0.00000 0.00000 -0.00008 -0.00008 -2.93884 D93 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D94 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D95 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D98 -0.00291 -0.00000 0.00000 -0.00000 -0.00000 -0.00291 D99 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D100 3.13945 0.00000 0.00000 -0.00000 -0.00000 3.13945 D101 -3.12983 -0.00000 0.00000 -0.00000 -0.00000 -3.12983 D102 0.02596 -0.00000 0.00000 -0.00001 -0.00001 0.02595 D103 0.00896 0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11844 -0.00000 0.00000 -0.00001 -0.00001 -3.11845 D105 3.13140 0.00000 0.00000 0.00000 0.00000 3.13140 D106 -0.00692 0.00000 0.00000 0.00000 0.00000 -0.00691 D107 -0.00746 0.00000 0.00000 0.00000 0.00000 -0.00746 D108 3.13740 -0.00000 0.00000 0.00000 0.00000 3.13741 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13922 -0.00000 0.00000 -0.00000 -0.00000 -3.13922 D111 3.12324 0.00000 0.00000 0.00001 0.00001 3.12324 D112 -0.01164 0.00000 0.00000 0.00000 0.00000 -0.01164 D113 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13818 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D116 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00007 D117 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D119 3.13304 0.00000 0.00000 0.00000 0.00000 3.13304 D120 -0.00560 0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000306 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.704693D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748932 -1.664389 2.622765 2 9 0 -3.555854 -0.969140 1.768331 3 9 0 -6.961808 -0.892981 -1.449296 4 8 0 -0.770953 0.251608 -1.224658 5 7 0 -2.109169 1.983782 0.749159 6 7 0 1.548946 -1.080072 0.259547 7 7 0 -1.832930 2.689722 -0.368475 8 7 0 -3.694829 3.487524 0.625674 9 7 0 8.590540 0.979968 -1.725815 10 6 0 -1.492861 -0.226078 -0.115075 11 6 0 -0.877927 -1.596623 0.293736 12 6 0 -1.355132 0.789130 1.047536 13 6 0 -2.971500 -0.419444 -0.464915 14 6 0 -0.803462 -2.546270 -0.903107 15 6 0 0.481908 -1.425982 0.908975 16 6 0 -3.932427 -0.776909 0.480840 17 6 0 -3.422345 -0.231615 -1.772450 18 6 0 2.645812 -0.977205 1.082634 19 6 0 -5.275401 -0.941798 0.182400 20 6 0 -4.759808 -0.387360 -2.124199 21 6 0 -3.227294 2.461599 1.316829 22 6 0 2.399119 -1.256203 2.404359 23 6 0 -5.667101 -0.739840 -1.134738 24 6 0 3.931037 -0.573823 0.499591 25 6 0 -2.812063 3.580253 -0.395590 26 6 0 5.129824 -0.655422 1.223772 27 6 0 3.964138 -0.089784 -0.816963 28 6 0 6.329464 -0.255630 0.656744 29 6 0 5.159002 0.311228 -1.394584 30 6 0 6.349588 0.232032 -0.658461 31 6 0 7.584889 0.644200 -1.247520 32 1 0 -1.542630 -2.019850 1.054475 33 1 0 -0.300455 1.052196 1.158498 34 1 0 -1.726036 0.385119 1.988286 35 1 0 -0.126057 -2.143082 -1.657145 36 1 0 -1.792340 -2.676691 -1.350666 37 1 0 -0.432888 -3.524746 -0.586528 38 1 0 -0.969632 1.204776 -1.298556 39 1 0 -2.689630 0.037809 -2.525141 40 1 0 -5.988798 -1.215306 0.951081 41 1 0 -5.101272 -0.239667 -3.142961 42 1 0 -3.649764 2.040189 2.217978 43 1 0 3.081132 -1.233111 3.242841 44 1 0 -2.880781 4.322625 -1.178450 45 1 0 5.131354 -1.046927 2.236312 46 1 0 3.035164 -0.032194 -1.374410 47 1 0 7.254493 -0.322791 1.220392 48 1 0 5.179402 0.687991 -2.412275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443491 0.000000 3 F 8.753986 4.686091 0.000000 4 O 4.558920 4.266601 6.299780 0.000000 5 N 4.998829 3.442579 6.054509 2.947406 0.000000 6 N 2.562469 5.324258 8.682632 3.059112 4.796742 7 N 5.879780 4.574022 6.348963 2.793787 1.350469 8 N 7.090669 4.602916 5.845296 4.737503 2.188791 9 N 9.348453 12.788392 15.667161 9.403149 11.028006 10 C 3.819705 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367644 2.394352 3.813485 12 C 3.595578 2.907617 6.363843 2.406878 1.443882 13 C 4.992522 2.372978 4.137125 2.422793 2.827204 14 C 3.952140 4.147237 6.399759 2.816482 4.995620 15 C 1.750776 4.153399 7.826522 2.989374 4.285523 16 C 5.224039 1.355136 3.593890 3.736507 3.319289 17 C 6.226580 3.619240 3.615195 2.750174 3.604292 18 C 2.538183 6.239463 9.936001 4.302076 5.611460 19 C 6.539886 2.339395 2.347080 4.867657 4.348018 20 C 7.383135 4.115794 2.357955 4.138649 4.572131 21 C 5.877042 3.475885 5.731602 4.168552 1.341924 22 C 1.713894 5.995718 10.129637 5.049021 5.793259 23 C 7.492603 3.596909 1.341143 4.996331 4.860665 24 C 3.977812 7.603914 11.070416 5.075735 6.564124 25 C 7.021212 5.092422 6.191972 3.991662 2.086440 26 C 4.708228 8.708385 12.385851 6.452649 7.719694 27 C 4.964741 8.000455 10.973663 4.764856 6.605866 28 C 6.082119 9.973175 13.472176 7.362940 8.731210 29 C 6.284176 9.359065 12.180606 5.932689 7.760115 30 C 6.762411 10.268881 13.382240 7.143043 8.752177 31 C 8.187734 11.653942 14.629082 8.365091 9.987791 32 H 2.799490 2.380473 6.075047 3.308996 4.055028 33 H 3.259620 3.880118 7.413362 2.557683 2.075297 34 H 3.275441 2.287057 6.392482 3.354552 2.058627 35 H 4.394585 4.987538 6.952226 2.517434 5.172430 36 H 4.824000 3.969112 5.469437 3.103875 5.121489 37 H 3.893223 4.672194 7.092063 3.844781 5.910825 38 H 5.153865 4.562921 6.350550 0.976454 2.469520 39 H 6.420446 4.494240 4.502813 2.327721 3.852893 40 H 6.956523 2.578316 2.610067 5.840513 5.032540 41 H 8.336565 5.200119 2.599406 4.761607 5.389341 42 H 5.765091 3.044185 5.746480 4.830975 2.129330 43 H 2.451459 6.803928 11.090198 6.082885 6.595913 44 H 7.966704 6.094425 6.628023 4.585487 3.127499 45 H 4.442547 8.700151 12.643258 6.964319 7.988867 46 H 4.885521 7.361807 10.034242 3.819620 5.919279 47 H 6.788877 10.843505 14.476034 8.409280 9.655077 48 H 7.107347 9.824879 12.281523 6.083387 8.049659 6 7 8 9 10 6 N 0.000000 7 N 5.103220 0.000000 8 N 6.963775 2.256432 0.000000 9 N 7.600623 10.649618 12.757257 0.000000 10 C 3.181547 2.946481 4.380435 10.282217 0.000000 11 C 2.481472 4.441094 5.821828 10.018446 1.556813 12 C 3.542388 2.417774 3.596315 10.326872 1.549607 13 C 4.625550 3.312485 4.120314 11.714478 1.531715 14 C 3.005882 5.362952 6.863224 10.067695 2.545497 15 C 1.296140 4.891766 6.455070 8.858929 2.527481 16 C 5.494209 4.140864 4.273502 12.836691 2.570995 17 C 5.437152 3.609930 4.433649 12.073918 2.543586 18 C 1.375197 5.967512 7.768290 6.859862 4.373478 19 C 6.826184 5.034085 4.723727 14.127944 3.861134 20 C 6.779563 4.595390 4.869365 13.426097 3.838689 21 C 6.039350 2.199213 1.322424 12.292848 3.504599 22 C 2.313879 6.416321 7.924826 7.771261 4.749339 23 C 7.357386 5.200954 4.985932 14.373150 4.327580 24 C 2.447093 6.680388 8.640849 5.392371 5.469681 25 C 6.416092 1.323813 1.353091 11.770740 4.038210 26 C 3.732659 7.887027 9.767099 4.832299 6.770288 27 C 2.823596 6.444594 8.575436 4.834664 5.503640 28 C 4.867321 8.737898 10.700402 3.509381 7.860365 29 C 4.207656 7.456356 9.620843 3.511748 6.795081 30 C 5.060683 8.548563 10.636613 2.592396 7.874588 31 C 6.455770 9.677407 11.782418 1.163117 9.189415 32 H 3.327603 4.928401 5.928491 10.927491 2.141949 33 H 2.962257 2.713231 4.211472 9.347420 2.162823 34 H 3.982567 3.298021 3.918899 10.980899 2.202740 35 H 2.758502 5.284892 7.046355 9.259439 2.814434 36 H 4.038090 5.455706 6.747068 11.014358 2.760774 37 H 3.258825 6.373953 7.828258 10.149516 3.496716 38 H 3.740515 1.953305 4.042313 9.572355 1.929180 39 H 5.193233 3.523888 4.778974 11.347635 2.703759 40 H 7.570608 5.853351 5.242595 14.984729 4.725327 41 H 7.517230 5.192412 5.483853 13.818883 4.710510 42 H 6.371662 3.226844 2.152265 12.903589 3.902735 43 H 3.357240 7.251085 8.663002 7.742018 5.762910 44 H 7.132983 2.102479 2.148239 11.960943 4.873169 45 H 4.091741 8.321582 10.052706 5.636730 7.076937 46 H 2.444730 5.667369 7.853760 5.657752 4.703883 47 H 5.835234 9.704690 11.608611 3.487455 8.849239 48 H 4.841992 7.573431 9.788692 3.491753 7.115599 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482293 17 C 3.550554 3.642473 1.395775 3.601656 4.884643 18 C 3.663710 4.373639 5.853221 4.278157 2.216762 19 C 4.447356 4.371851 2.449455 4.873489 5.823140 20 C 4.730510 4.799568 2.439733 4.669542 6.144466 21 C 4.799522 2.524810 3.397124 5.990144 5.388674 22 C 3.912754 4.485393 6.146255 4.781227 2.437354 23 C 5.070583 5.068841 2.795994 5.193440 6.515971 24 C 4.920836 5.486480 6.971307 5.317292 3.576347 25 C 5.569210 3.463471 4.003474 6.467328 6.133068 26 C 6.151739 6.646235 8.278817 6.580487 4.721862 27 C 5.191320 5.704689 6.952387 5.363931 4.109770 28 C 7.340062 7.765131 9.369786 7.652372 5.968856 29 C 6.552468 6.973255 8.216035 6.630070 5.495406 30 C 7.515825 7.910973 9.345831 7.677561 6.295675 31 C 8.889095 9.231049 10.638663 8.981211 7.706390 32 H 1.095297 2.815239 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177582 2.610693 34 H 2.741914 1.088946 2.866478 4.219519 3.052871 35 H 2.160986 4.174181 3.533962 1.090877 2.732915 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012760 1.093144 2.734628 38 H 3.223606 2.413611 2.709339 3.775491 3.728411 39 H 3.728231 3.887080 2.129099 3.586933 4.898417 40 H 5.167061 5.049548 3.426738 5.665438 6.474272 41 H 5.611494 5.714215 3.426394 5.367358 6.999816 42 H 4.961068 2.863638 3.702398 6.235240 5.549644 43 H 4.950101 5.346892 7.144499 5.831238 3.498584 44 H 6.419989 4.446145 4.796308 7.181419 6.979362 45 H 6.339339 6.845348 8.564263 6.879391 4.850036 46 H 4.532375 5.080855 6.087459 4.612782 3.698054 47 H 8.283573 8.682850 10.364388 8.624601 6.868909 48 H 7.016637 7.394637 8.453155 6.966542 6.129113 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608744 6.747587 0.000000 19 C 1.385581 2.785608 7.972283 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418191 4.103059 6.809815 4.130955 4.722906 22 C 6.634616 7.237745 1.373191 7.995888 8.515454 23 C 2.370772 2.388284 8.606835 1.388909 1.387969 24 C 7.866109 7.703993 1.467808 9.219247 9.080189 25 C 4.583471 4.098600 7.262504 5.181801 4.745920 26 C 9.093465 9.071745 2.508741 10.461127 10.444404 27 C 8.031947 7.449376 2.476685 9.332402 8.826361 28 C 10.276628 10.049842 3.777744 11.634807 11.433413 29 C 9.346408 8.606798 3.756700 10.627028 9.970113 30 C 10.394027 9.846147 4.267508 11.714320 11.222776 31 C 11.732662 11.054492 5.696758 13.036377 12.418704 32 H 2.754104 3.837006 4.316358 3.981996 4.808246 33 H 4.122629 4.470439 3.578367 5.447832 5.721385 34 H 2.913909 4.171445 4.667889 4.197610 5.168465 35 H 4.574480 3.812154 4.068036 5.598460 4.977183 36 H 3.397581 2.968705 5.339138 4.182326 3.826911 37 H 4.575659 4.603040 4.330642 5.541914 5.561462 38 H 3.983902 2.881595 4.847942 5.033950 4.193091 39 H 3.353242 1.084438 6.520217 3.869964 2.151084 40 H 2.154526 3.869361 8.638894 1.083796 3.413687 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321685 4.597426 7.073044 3.959611 5.097028 43 H 7.551608 8.273533 2.218442 8.904089 9.539431 44 H 5.464837 4.624633 7.983979 5.941403 5.158405 45 H 9.236164 9.481596 2.741123 10.608023 10.829781 46 H 7.248715 6.472837 2.661148 8.503912 7.838999 47 H 11.220532 11.088746 4.656950 12.588044 12.471322 48 H 9.671685 8.674394 4.626700 10.894561 10.001363 21 22 23 24 25 21 C 0.000000 22 C 6.830908 0.000000 23 C 4.712967 8.823591 0.000000 24 C 7.818143 2.537825 9.737703 0.000000 25 C 2.087147 7.641167 5.230755 7.970389 0.000000 26 C 8.919972 3.035041 11.051846 1.402921 9.145318 27 C 7.923340 3.766528 9.658381 1.403105 7.717747 28 C 9.957443 4.416210 12.139252 2.424540 9.969399 29 C 9.072255 4.950330 10.880109 2.424689 8.673084 30 C 10.029427 5.215546 12.065330 2.799978 9.757844 31 C 11.259757 6.621175 13.324546 4.229257 10.837103 32 H 4.794821 4.235886 4.841729 5.688578 5.922441 33 H 3.252364 3.764117 6.105016 4.580788 3.887729 34 H 2.648848 4.459144 5.152747 5.927754 4.131731 35 H 6.298038 4.864040 5.739788 4.855316 6.446915 36 H 5.964616 5.803993 4.337256 6.372013 6.411033 37 H 6.875158 4.702335 5.954261 5.378795 7.495194 38 H 3.676531 5.578215 5.086706 5.514826 3.138915 39 H 4.574339 7.202070 3.376877 7.304542 4.135080 40 H 4.612951 8.512981 2.163376 9.950803 5.907839 41 H 5.540610 9.384134 2.145529 9.744868 5.232620 42 H 1.080805 6.891294 4.799887 8.200882 3.147107 43 H 7.560201 1.081076 9.794799 2.946594 8.434239 44 H 3.132076 8.475682 5.778758 8.555226 1.081067 45 H 9.111652 2.745386 11.316577 2.163513 9.562195 46 H 7.258109 4.022667 8.734278 2.146586 6.942472 47 H 10.845736 5.084062 13.141087 3.409975 10.916991 48 H 9.366133 5.891505 11.014420 3.410213 8.734741 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812633 6.127963 8.077161 7.506244 8.384046 33 H 5.692816 4.836663 6.776281 6.072309 6.942411 34 H 6.976391 6.361842 8.189911 7.671573 8.499671 35 H 6.175524 4.653131 7.112686 5.833046 6.969398 36 H 7.656998 6.333559 8.709474 7.566423 8.673570 37 H 6.515671 5.584434 7.613294 6.829120 7.753743 38 H 6.857539 5.123466 7.696284 6.194175 7.411271 39 H 8.699355 6.870719 9.568414 7.934352 9.231992 40 H 11.136050 10.171220 12.359094 11.493734 12.526819 41 H 11.131780 9.360256 12.045735 10.422741 11.726783 42 H 9.237745 8.468716 10.358245 9.676481 10.560795 43 H 2.933855 4.309165 4.265563 5.311143 5.296188 44 H 9.732493 8.151867 10.447821 8.987554 10.109552 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395079 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783044 0.000000 33 H 8.254334 3.315311 0.000000 34 H 9.860573 2.586410 1.779276 0.000000 35 H 8.209471 3.061822 4.262401 4.716026 0.000000 36 H 9.948436 2.505693 4.735633 4.530748 1.776280 37 H 9.061002 2.487796 4.900107 4.856845 1.774644 38 H 8.573021 4.032777 2.551116 3.470924 3.471074 39 H 10.371392 4.285234 4.506255 4.628192 3.475861 40 H 13.875756 4.519557 6.127140 4.669935 6.483467 41 H 12.857395 5.783723 6.574139 6.173513 5.530226 42 H 11.839590 4.719923 3.649178 2.548086 6.703197 43 H 6.631098 5.175623 4.582820 5.225078 5.926548 44 H 11.093504 6.855916 4.776517 5.183203 7.044360 45 H 4.584412 6.847290 5.922208 7.009713 6.633320 46 H 4.601479 5.550357 4.326416 5.843877 3.811706 47 H 2.671109 8.960854 7.679301 9.041057 8.128111 48 H 2.673002 8.033460 6.550717 8.194007 6.060783 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968040 4.812842 0.000000 39 H 3.090798 4.641434 2.413444 0.000000 40 H 5.004392 6.210145 6.009134 4.953679 0.000000 41 H 4.483351 6.254671 4.749599 2.504938 4.301250 42 H 6.199532 7.012991 4.499670 5.237229 4.204088 43 H 6.850909 5.680140 6.555628 8.257515 9.355005 44 H 7.085533 8.241588 3.658948 4.495527 6.698011 45 H 7.966184 6.713330 7.401857 9.220406 11.195444 46 H 5.504428 4.984582 4.192164 5.839721 9.393591 47 H 9.695173 8.521343 8.735834 10.632245 13.276064 48 H 7.813661 7.251090 6.270412 7.896654 11.817928 41 42 43 44 45 41 H 0.000000 42 H 6.003689 0.000000 43 H 10.426750 7.554455 0.000000 44 H 5.440991 4.163721 9.271376 0.000000 45 H 11.588567 9.307989 2.291544 10.231666 0.000000 46 H 8.329010 7.866911 4.771092 7.348554 4.296628 47 H 13.103842 11.201861 4.726090 11.404302 2.462557 48 H 10.348271 10.060908 6.330380 8.927454 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864663 0.0631279 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3649244536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3105805321 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3617 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3348 2807. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000319 -0.000000879 -0.000000472 2 9 0.000000198 -0.000000273 0.000000385 3 9 -0.000000349 0.000000896 0.000000838 4 8 -0.000000248 0.000000349 0.000000138 5 7 0.000000252 -0.000000203 0.000000950 6 7 -0.000000137 -0.000000312 -0.000000394 7 7 -0.000000064 0.000000155 0.000001136 8 7 0.000000366 0.000000094 0.000001377 9 7 -0.000000245 -0.000000144 -0.000001061 10 6 -0.000000049 0.000000271 0.000000238 11 6 0.000000145 -0.000000252 -0.000000246 12 6 0.000000317 -0.000000202 0.000000397 13 6 -0.000000076 0.000000275 0.000000512 14 6 -0.000000392 0.000000362 -0.000000473 15 6 0.000000051 -0.000000177 -0.000000741 16 6 0.000000122 0.000000154 0.000000381 17 6 -0.000000343 0.000000766 0.000000369 18 6 0.000000326 -0.000000500 -0.000000577 19 6 -0.000000244 0.000000316 0.000000405 20 6 -0.000000392 0.000000942 0.000000625 21 6 0.000000579 -0.000000157 0.000001289 22 6 0.000000241 -0.000000836 -0.000000855 23 6 -0.000000049 0.000000698 0.000000967 24 6 -0.000000017 -0.000000437 -0.000000848 25 6 0.000000300 0.000000503 0.000001525 26 6 0.000000129 -0.000000745 -0.000001051 27 6 -0.000000078 -0.000000030 -0.000000555 28 6 0.000000067 -0.000000652 -0.000001190 29 6 -0.000000241 0.000000027 -0.000000696 30 6 -0.000000122 -0.000000310 -0.000000881 31 6 -0.000000072 -0.000000146 -0.000001090 32 1 0.000000036 -0.000000206 -0.000000309 33 1 0.000000233 -0.000000278 0.000000381 34 1 0.000000339 -0.000000490 0.000000413 35 1 -0.000000383 0.000000493 -0.000000614 36 1 -0.000000409 0.000000489 -0.000000479 37 1 -0.000000320 0.000000179 -0.000000974 38 1 -0.000000056 0.000000448 0.000000572 39 1 -0.000000382 0.000000911 0.000000449 40 1 0.000000142 0.000000142 0.000000667 41 1 -0.000000502 0.000001256 0.000000780 42 1 0.000000459 -0.000000448 0.000001244 43 1 0.000000484 -0.000001130 -0.000000857 44 1 0.000000082 0.000000541 0.000001750 45 1 0.000000308 -0.000001079 -0.000001080 46 1 -0.000000193 0.000000189 -0.000000512 47 1 0.000000207 -0.000000909 -0.000001209 48 1 -0.000000341 0.000000335 -0.000000622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001750 RMS 0.000000594 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 0.000000053 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 16 103 DE= -4.09D-12 DEPred=-1.70D-11 R= 2.40D-01 Trust test= 2.40D-01 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 Eigenvalues --- 0.00152 0.00307 0.00369 0.00463 0.00546 Eigenvalues --- 0.00839 0.01009 0.01315 0.01422 0.01524 Eigenvalues --- 0.01813 0.01864 0.01917 0.02049 0.02060 Eigenvalues --- 0.02122 0.02132 0.02160 0.02164 0.02173 Eigenvalues --- 0.02177 0.02196 0.02201 0.02214 0.02223 Eigenvalues --- 0.02241 0.02244 0.02255 0.02264 0.02443 Eigenvalues --- 0.02478 0.02508 0.02672 0.02818 0.04005 Eigenvalues --- 0.04782 0.04997 0.05076 0.05500 0.05649 Eigenvalues --- 0.05690 0.05702 0.05960 0.06590 0.06742 Eigenvalues --- 0.07448 0.08026 0.08333 0.09213 0.12522 Eigenvalues --- 0.14628 0.15202 0.15840 0.15949 0.16000 Eigenvalues --- 0.16002 0.16005 0.16006 0.16006 0.16015 Eigenvalues --- 0.16029 0.16089 0.16250 0.16639 0.17089 Eigenvalues --- 0.17435 0.19591 0.20405 0.21841 0.22263 Eigenvalues --- 0.22694 0.22842 0.23391 0.23898 0.24086 Eigenvalues --- 0.24595 0.24721 0.24840 0.24998 0.25057 Eigenvalues --- 0.25187 0.25747 0.25870 0.26466 0.27401 Eigenvalues --- 0.28299 0.29087 0.29600 0.31666 0.31980 Eigenvalues --- 0.32886 0.33552 0.34238 0.34430 0.34455 Eigenvalues --- 0.34481 0.34644 0.34760 0.35084 0.35327 Eigenvalues --- 0.35348 0.35376 0.35445 0.35483 0.35546 Eigenvalues --- 0.35712 0.35900 0.35992 0.36115 0.36223 Eigenvalues --- 0.37271 0.41161 0.41970 0.42347 0.42808 Eigenvalues --- 0.42954 0.44771 0.44997 0.45384 0.46068 Eigenvalues --- 0.46502 0.46675 0.47053 0.47473 0.47803 Eigenvalues --- 0.48685 0.49211 0.49765 0.50261 0.52695 Eigenvalues --- 0.52876 0.53980 0.55229 0.56342 0.60702 Eigenvalues --- 0.64557 0.66110 1.26277 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-4.90045124D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.38906 0.61094 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 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 -0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 -0.00000 0.00000 -0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 -0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 -0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 -0.00000 0.00000 0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 -0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 -0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 -0.00000 -0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 -0.00000 -0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 -0.00000 0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 -0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 -0.00000 -0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 0.00000 0.00000 -0.00000 0.00000 2.04929 R32 2.59496 -0.00000 -0.00000 -0.00000 -0.00000 2.59496 R33 2.77376 -0.00000 -0.00000 0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 -0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 -0.00000 0.00000 -0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04954 -0.00000 -0.00000 -0.00000 -0.00000 2.04954 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 -0.00000 -0.00000 0.00000 -0.00000 2.65114 R41 2.65149 -0.00000 -0.00000 0.00000 -0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 -0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 -0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 0.00000 0.00000 -0.00000 0.00000 2.05093 R49 2.64942 -0.00000 0.00000 -0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 -0.00000 -0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 -0.00000 0.00000 -0.00000 0.00000 1.86151 A3 2.09060 -0.00000 -0.00000 0.00000 -0.00000 2.09060 A4 1.91176 -0.00000 -0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 0.00000 -0.00000 0.00000 -0.00000 1.95702 A7 1.78985 0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 -0.00000 0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 -0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 0.00000 -0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 -0.00000 -0.00000 0.00000 0.00000 1.90726 A14 1.91757 -0.00000 -0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 -0.00000 -0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 -0.00000 0.00000 -0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88470 -0.00000 0.00000 -0.00000 0.00000 1.88470 A21 1.91835 -0.00000 0.00000 0.00000 0.00000 1.91835 A22 1.90273 -0.00000 -0.00000 -0.00000 -0.00000 1.90272 A23 1.88349 0.00000 0.00000 -0.00000 0.00000 1.88349 A24 1.89623 0.00000 0.00000 0.00000 0.00000 1.89623 A25 1.95500 -0.00000 -0.00000 -0.00000 -0.00000 1.95500 A26 1.90749 -0.00000 0.00000 0.00000 0.00000 1.90749 A27 2.14424 0.00000 0.00000 0.00000 0.00000 2.14424 A28 2.10457 -0.00000 -0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 -0.00000 -0.00000 0.00000 -0.00000 2.03435 A30 1.91942 -0.00000 -0.00000 -0.00000 -0.00000 1.91942 A31 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A32 1.92369 0.00000 0.00000 0.00000 0.00000 1.92369 A33 1.89949 -0.00000 -0.00000 -0.00000 -0.00000 1.89949 A34 1.89706 -0.00000 -0.00000 -0.00000 -0.00000 1.89705 A35 1.89485 -0.00000 -0.00000 -0.00000 -0.00000 1.89485 A36 1.98367 -0.00000 0.00000 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1.92807 A55 2.14072 0.00000 0.00000 0.00000 0.00000 2.14073 A56 2.21437 0.00000 -0.00000 -0.00000 -0.00000 2.21437 A57 1.92199 0.00000 -0.00000 0.00000 -0.00000 1.92199 A58 2.11025 0.00000 0.00000 0.00000 0.00000 2.11025 A59 2.25088 -0.00000 -0.00000 -0.00000 -0.00000 2.25088 A60 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08615 -0.00000 -0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A63 2.12607 -0.00000 -0.00000 0.00000 -0.00000 2.12607 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.07631 0.00000 0.00000 -0.00000 0.00000 2.07631 A66 2.00532 -0.00000 -0.00000 -0.00000 -0.00000 2.00532 A67 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A68 2.15574 0.00000 -0.00000 0.00000 -0.00000 2.15574 A69 2.10797 -0.00000 -0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 0.00000 -0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 0.00000 -0.00000 -0.00000 -0.00000 2.10719 A73 2.07171 0.00000 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0.00000 0.00000 0.00000 3.13963 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00008 D117 -0.00189 -0.00000 -0.00000 -0.00000 -0.00000 -0.00189 D118 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D119 3.13304 -0.00000 -0.00000 0.00000 -0.00000 3.13304 D120 -0.00560 -0.00000 -0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 -0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 -0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 -0.00000 0.00000 -0.00000 -0.00161 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=-2.646047D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664388 2.622770 2 9 0 -3.555854 -0.969133 1.768336 3 9 0 -6.961811 -0.892987 -1.449289 4 8 0 -0.770954 0.251594 -1.224662 5 7 0 -2.109164 1.983784 0.749144 6 7 0 1.548944 -1.080075 0.259550 7 7 0 -1.832919 2.689718 -0.368493 8 7 0 -3.694814 3.487535 0.625650 9 7 0 8.590532 0.979992 -1.725807 10 6 0 -1.492861 -0.226083 -0.115076 11 6 0 -0.877928 -1.596627 0.293743 12 6 0 -1.355131 0.789131 1.047530 13 6 0 -2.971501 -0.419449 -0.464913 14 6 0 -0.803466 -2.546280 -0.903094 15 6 0 0.481907 -1.425983 0.908980 16 6 0 -3.932428 -0.776909 0.480844 17 6 0 -3.422347 -0.231626 -1.772448 18 6 0 2.645811 -0.977206 1.082636 19 6 0 -5.275403 -0.941797 0.182406 20 6 0 -4.759810 -0.387371 -2.124196 21 6 0 -3.227286 2.461610 1.316810 22 6 0 2.399120 -1.256202 2.404362 23 6 0 -5.667103 -0.739846 -1.134732 24 6 0 3.931035 -0.573823 0.499593 25 6 0 -2.812045 3.580255 -0.395613 26 6 0 5.129830 -0.655471 1.223754 27 6 0 3.964126 -0.089731 -0.816943 28 6 0 6.329468 -0.255673 0.656729 29 6 0 5.158989 0.311288 -1.394562 30 6 0 6.349583 0.232044 -0.658457 31 6 0 7.584883 0.644218 -1.247514 32 1 0 -1.542631 -2.019849 1.054486 33 1 0 -0.300453 1.052196 1.158492 34 1 0 -1.726038 0.385127 1.988281 35 1 0 -0.126063 -2.143095 -1.657136 36 1 0 -1.792345 -2.676704 -1.350650 37 1 0 -0.432890 -3.524754 -0.586512 38 1 0 -0.969627 1.204763 -1.298562 39 1 0 -2.689632 0.037794 -2.525142 40 1 0 -5.988799 -1.215301 0.951090 41 1 0 -5.101275 -0.239682 -3.142958 42 1 0 -3.649761 2.040206 2.217960 43 1 0 3.081134 -1.233104 3.242842 44 1 0 -2.880759 4.322624 -1.178476 45 1 0 5.131365 -1.047022 2.236278 46 1 0 3.035146 -0.032105 -1.374376 47 1 0 7.254504 -0.322873 1.220362 48 1 0 5.179382 0.688092 -2.412237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443493 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558924 4.266601 6.299780 0.000000 5 N 4.998835 3.442584 6.054510 2.947405 0.000000 6 N 2.562469 5.324257 8.682631 3.059111 4.796737 7 N 5.879784 4.574029 6.348970 2.793786 1.350469 8 N 7.090677 4.602927 5.845307 4.737502 2.188791 9 N 9.348451 12.788387 15.667159 9.403145 11.027986 10 C 3.819708 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367645 2.394352 3.813486 12 C 3.595584 2.907618 6.363842 2.406878 1.443882 13 C 4.992524 2.372978 4.137125 2.422793 2.827205 14 C 3.952139 4.147237 6.399759 2.816481 4.995620 15 C 1.750776 4.153399 7.826523 2.989374 4.285523 16 C 5.224042 1.355136 3.593891 3.736507 3.319292 17 C 6.226583 3.619240 3.615195 2.750174 3.604292 18 C 2.538183 6.239463 9.936001 4.302076 5.611458 19 C 6.539888 2.339395 2.347080 4.867657 4.348021 20 C 7.383137 4.115795 2.357955 4.138648 4.572131 21 C 5.877050 3.475894 5.731605 4.168551 1.341924 22 C 1.713894 5.995720 10.129639 5.049023 5.793262 23 C 7.492605 3.596909 1.341143 4.996330 4.860666 24 C 3.977812 7.603913 11.070415 5.075733 6.564117 25 C 7.021217 5.092432 6.191985 3.991661 2.086440 26 C 4.708228 8.708390 12.385852 6.452655 7.719712 27 C 4.964739 8.000445 10.973658 4.764842 6.605826 28 C 6.082118 9.973179 13.472178 7.362944 8.731221 29 C 6.284174 9.359054 12.180602 5.932677 7.760075 30 C 6.762409 10.268877 13.382238 7.143040 8.752161 31 C 8.187732 11.653938 14.629081 8.365087 9.987773 32 H 2.799489 2.380473 6.075048 3.308996 4.055030 33 H 3.259625 3.880118 7.413362 2.557686 2.075297 34 H 3.275450 2.287056 6.392478 3.354552 2.058627 35 H 4.394585 4.987537 6.952224 2.517431 5.172428 36 H 4.823998 3.969111 5.469438 3.103876 5.121489 37 H 3.893220 4.672196 7.092065 3.844780 5.910826 38 H 5.153866 4.562923 6.350554 0.976455 2.469518 39 H 6.420448 4.494241 4.502813 2.327720 3.852891 40 H 6.956524 2.578315 2.610068 5.840512 5.032543 41 H 8.336567 5.200119 2.599406 4.761606 5.389340 42 H 5.765102 3.044192 5.746478 4.830974 2.129330 43 H 2.451460 6.803930 11.090199 6.082887 6.595915 44 H 7.966709 6.094436 6.628040 4.585487 3.127499 45 H 4.442547 8.700162 12.643260 6.964329 7.988906 46 H 4.885519 7.361790 10.034235 3.819594 5.919212 47 H 6.788877 10.843512 14.476037 8.409288 9.655101 48 H 7.107344 9.824864 12.281516 6.083368 8.049600 6 7 8 9 10 6 N 0.000000 7 N 5.103212 0.000000 8 N 6.963770 2.256432 0.000000 9 N 7.600624 10.649591 12.757228 0.000000 10 C 3.181545 2.946482 4.380437 10.282213 0.000000 11 C 2.481472 4.441095 5.821831 10.018448 1.556813 12 C 3.542385 2.417774 3.596316 10.326860 1.549607 13 C 4.625549 3.312490 4.120320 11.714474 1.531716 14 C 3.005884 5.362952 6.863227 10.067704 2.545497 15 C 1.296140 4.891764 6.455071 8.858929 2.527481 16 C 5.494208 4.140871 4.273513 12.836687 2.570995 17 C 5.437152 3.609934 4.433653 12.073916 2.543586 18 C 1.375197 5.967506 7.768287 6.859861 4.373477 19 C 6.826184 5.034093 4.723739 14.127940 3.861135 20 C 6.779562 4.595396 4.869370 13.426095 3.838689 21 C 6.039347 2.199213 1.322424 12.292825 3.504600 22 C 2.313879 6.416320 7.924828 7.771258 4.749340 23 C 7.357385 5.200961 4.985942 14.373148 4.327580 24 C 2.447093 6.680377 8.640838 5.392371 5.469679 25 C 6.416085 1.323813 1.353091 11.770708 4.038212 26 C 3.732656 7.887040 9.767116 4.832299 6.770293 27 C 2.823601 6.444546 8.575387 4.834664 5.503628 28 C 4.867319 8.737904 10.700412 3.509381 7.860369 29 C 4.207660 7.456308 9.620792 3.511748 6.795069 30 C 5.060684 8.548542 10.636591 2.592396 7.874584 31 C 6.455771 9.677383 11.782392 1.163117 9.189411 32 H 3.327603 4.928403 5.928497 10.927492 2.141950 33 H 2.962253 2.713229 4.211471 9.347407 2.162824 34 H 3.982567 3.298021 3.918900 10.980890 2.202739 35 H 2.758505 5.284888 7.046354 9.259450 2.814432 36 H 4.038092 5.455709 6.747073 11.014369 2.760775 37 H 3.258826 6.373953 7.828262 10.149527 3.496716 38 H 3.740509 1.953303 4.042312 9.572341 1.929180 39 H 5.193233 3.523889 4.778974 11.347633 2.703758 40 H 7.570607 5.853359 5.242609 14.984725 4.725327 41 H 7.517229 5.192417 5.483857 13.818882 4.710510 42 H 6.371661 3.226844 2.152265 12.903571 3.902735 43 H 3.357239 7.251082 8.663002 7.742011 5.762911 44 H 7.132976 2.102480 2.148238 11.960906 4.873173 45 H 4.091734 8.321617 10.052749 5.636731 7.076947 46 H 2.444740 5.667290 7.853683 5.657752 4.703862 47 H 5.835231 9.704711 11.608637 3.487455 8.849246 48 H 4.841998 7.573359 9.788616 3.491752 7.115582 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529643 3.903106 3.068515 0.000000 15 C 1.502261 2.881083 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482293 17 C 3.550555 3.642472 1.395775 3.601657 4.884644 18 C 3.663710 4.373638 5.853221 4.278157 2.216762 19 C 4.447357 4.371851 2.449456 4.873488 5.823140 20 C 4.730511 4.799567 2.439733 4.669543 6.144467 21 C 4.799525 2.524810 3.397127 5.990146 5.388676 22 C 3.912754 4.485396 6.146256 4.781227 2.437355 23 C 5.070583 5.068840 2.795994 5.193441 6.515971 24 C 4.920836 5.486476 6.971306 5.317294 3.576347 25 C 5.569213 3.463472 4.003482 6.467331 6.133067 26 C 6.151735 6.646250 8.278820 6.580475 4.721859 27 C 5.191324 5.704660 6.952378 5.363953 4.109772 28 C 7.340060 7.765140 9.369788 7.652365 5.968854 29 C 6.552472 6.973228 8.216027 6.630091 5.495408 30 C 7.515826 7.910963 9.345828 7.677568 6.295675 31 C 8.889096 9.231038 10.638660 8.981219 7.706391 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177582 2.610693 34 H 2.741915 1.088946 2.866476 4.219519 3.052873 35 H 2.160986 4.174180 3.533960 1.090877 2.732916 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709342 3.775491 3.728408 39 H 3.728232 3.887079 2.129099 3.586934 4.898418 40 H 5.167060 5.049547 3.426738 5.665437 6.474272 41 H 5.611495 5.714214 3.426394 5.367359 6.999817 42 H 4.961071 2.863639 3.702398 6.235241 5.549647 43 H 4.950102 5.346894 7.144500 5.831239 3.498585 44 H 6.419992 4.446146 4.796318 7.181422 6.979361 45 H 6.339331 6.845379 8.564270 6.879365 4.850030 46 H 4.532384 5.080806 6.087443 4.612822 3.698059 47 H 8.283569 8.682870 10.364393 8.624586 6.868906 48 H 7.016643 7.394596 8.453142 6.966574 6.129117 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608744 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418197 4.103059 6.809814 4.130961 4.722907 22 C 6.634617 7.237747 1.373191 7.995889 8.515456 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866107 7.703992 1.467808 9.219246 9.080188 25 C 4.583482 4.098608 7.262498 5.181814 4.745929 26 C 9.093469 9.071747 2.508740 10.461130 10.444406 27 C 8.031938 7.449369 2.476685 9.332395 8.826356 28 C 10.276630 10.049844 3.777743 11.634809 11.433415 29 C 9.346399 8.606793 3.756700 10.627021 9.970109 30 C 10.394024 9.846145 4.267507 11.714318 11.222775 31 C 11.732658 11.054490 5.696758 13.036374 12.418703 32 H 2.754105 3.837007 4.316358 3.981997 4.808247 33 H 4.122629 4.470439 3.578365 5.447832 5.721386 34 H 2.913906 4.171442 4.667891 4.197607 5.168461 35 H 4.574477 3.812152 4.068038 5.598458 4.977181 36 H 3.397580 2.968707 5.339139 4.182326 3.826913 37 H 4.575660 4.603041 4.330641 5.541915 5.561464 38 H 3.983905 2.881599 4.847937 5.033954 4.193095 39 H 3.353242 1.084438 6.520217 3.869965 2.151084 40 H 2.154526 3.869361 8.638893 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321687 4.597423 7.073045 3.959613 5.097025 43 H 7.551609 8.273534 2.218441 8.904091 9.539432 44 H 5.464850 4.624642 7.983971 5.941418 5.158418 45 H 9.236171 9.481600 2.741121 10.608029 10.829784 46 H 7.248701 6.472826 2.661148 8.503901 7.838991 47 H 11.220538 11.088750 4.656949 12.588048 12.471325 48 H 9.671672 8.674385 4.626699 10.894551 10.001357 21 22 23 24 25 21 C 0.000000 22 C 6.830911 0.000000 23 C 4.712970 8.823592 0.000000 24 C 7.818137 2.537824 9.737702 0.000000 25 C 2.087147 7.641167 5.230767 7.970376 0.000000 26 C 8.919991 3.035043 11.051848 1.402920 9.145332 27 C 7.923298 3.766524 9.658375 1.403105 7.717695 28 C 9.957454 4.416211 12.139254 2.424540 9.969405 29 C 9.072213 4.950326 10.880104 2.424688 8.673029 30 C 10.029410 5.215543 12.065328 2.799977 9.757819 31 C 11.259737 6.621173 13.324544 4.229256 10.837073 32 H 4.794826 4.235886 4.841730 5.688578 5.922446 33 H 3.252363 3.764119 6.105016 4.580783 3.887727 34 H 2.648849 4.459150 5.152744 5.927753 4.131731 35 H 6.298036 4.864041 5.739786 4.855320 6.446913 36 H 5.964619 5.803992 4.337256 6.372016 6.411039 37 H 6.875162 4.702333 5.954263 5.378797 7.495197 38 H 3.676528 5.578213 5.086711 5.514818 3.138914 39 H 4.574336 7.202071 3.376877 7.304541 4.135083 40 H 4.612958 8.512982 2.163377 9.950801 5.907853 41 H 5.540609 9.384135 2.145529 9.744868 5.232628 42 H 1.080805 6.891300 4.799886 8.200878 3.147107 43 H 7.560204 1.081076 9.794801 2.946592 8.434237 44 H 3.132076 8.475680 5.778774 8.555211 1.081067 45 H 9.111695 2.745391 11.316580 2.163512 9.562234 46 H 7.258041 4.022661 8.734270 2.146587 6.942390 47 H 10.845763 5.084064 13.141090 3.409975 10.917014 48 H 9.366068 5.891500 11.014412 3.410213 8.734661 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812629 6.127967 8.077158 7.506248 8.384047 33 H 5.692834 4.836628 6.776293 6.072276 6.942401 34 H 6.976408 6.361819 8.189923 7.671550 8.499665 35 H 6.175513 4.653158 7.112680 5.833071 6.969407 36 H 7.656987 6.333580 8.709467 7.566444 8.673577 37 H 6.515651 5.584464 7.613280 6.829149 7.753751 38 H 6.857545 5.123436 7.696287 6.194147 7.411259 39 H 8.699357 6.870713 9.568416 7.934347 9.231990 40 H 11.136052 10.171212 12.359095 11.493726 12.526815 41 H 11.131781 9.360253 12.045736 10.422739 11.726782 42 H 9.237767 8.468680 10.358259 9.676444 10.560782 43 H 2.933859 4.309157 4.265563 5.311134 5.296183 44 H 9.732505 8.151811 10.447825 8.987494 10.109523 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254322 3.315310 0.000000 34 H 9.860565 2.586411 1.779276 0.000000 35 H 8.209481 3.061822 4.262400 4.716026 0.000000 36 H 9.948445 2.505693 4.735634 4.530747 1.776280 37 H 9.061012 2.487798 4.900107 4.856847 1.774644 38 H 8.573007 4.032778 2.551115 3.470922 3.471071 39 H 10.371390 4.285235 4.506256 4.628189 3.475859 40 H 13.875752 4.519557 6.127139 4.669932 6.483465 41 H 12.857394 5.783725 6.574139 6.173510 5.530225 42 H 11.839574 4.719928 3.649178 2.548087 6.703196 43 H 6.631092 5.175624 4.582821 5.225084 5.926549 44 H 11.093470 6.855922 4.776515 5.183204 7.044359 45 H 4.584413 6.847281 5.922245 7.009746 6.633295 46 H 4.601479 5.550364 4.326355 5.843836 3.811755 47 H 2.671109 8.960850 7.679324 9.041078 8.128097 48 H 2.673002 8.033467 6.550670 8.193972 6.060821 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812841 0.000000 39 H 3.090801 4.641435 2.413448 0.000000 40 H 5.004391 6.210146 6.009137 4.953679 0.000000 41 H 4.483353 6.254673 4.749603 2.504938 4.301250 42 H 6.199533 7.012996 4.499668 5.237225 4.204091 43 H 6.850909 5.680139 6.555625 8.257516 9.355006 44 H 7.085540 8.241591 3.658948 4.495532 6.698028 45 H 7.966159 6.713288 7.401874 9.220409 11.195449 46 H 5.504465 4.984637 4.192112 5.839711 9.393579 47 H 9.695158 8.521318 8.735844 10.632248 13.276068 48 H 7.813693 7.251135 6.270370 7.896646 11.817916 41 42 43 44 45 41 H 0.000000 42 H 6.003684 0.000000 43 H 10.426752 7.554462 0.000000 44 H 5.441004 4.163721 9.271372 0.000000 45 H 11.588568 9.308034 2.291560 10.231704 0.000000 46 H 8.329005 7.866851 4.771082 7.348467 4.296628 47 H 13.103845 11.201890 4.726094 11.404324 2.462558 48 H 10.348267 10.060851 6.330368 8.927366 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864659 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3648555622 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3105116579 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 3.53D-15 for 2815 2466. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000327 -0.000000826 -0.000000576 2 9 0.000000230 -0.000000270 0.000000319 3 9 -0.000000299 0.000000898 0.000000885 4 8 -0.000000165 0.000000394 0.000000232 5 7 0.000000158 -0.000000026 0.000000982 6 7 -0.000000076 -0.000000202 -0.000000556 7 7 0.000000205 0.000000235 0.000001037 8 7 0.000000355 -0.000000002 0.000001728 9 7 -0.000000223 -0.000000139 -0.000001080 10 6 -0.000000043 0.000000113 0.000000164 11 6 -0.000000075 -0.000000028 -0.000000305 12 6 0.000000250 -0.000000240 0.000000464 13 6 -0.000000113 0.000000339 0.000000350 14 6 -0.000000310 0.000000308 -0.000000598 15 6 0.000000113 -0.000000297 -0.000000502 16 6 0.000000068 0.000000137 0.000000401 17 6 -0.000000278 0.000000735 0.000000540 18 6 0.000000082 -0.000000519 -0.000000725 19 6 -0.000000029 0.000000304 0.000000623 20 6 -0.000000324 0.000000944 0.000000672 21 6 0.000000387 -0.000000155 0.000001252 22 6 0.000000304 -0.000000885 -0.000000674 23 6 -0.000000236 0.000000719 0.000000701 24 6 0.000000109 -0.000000438 -0.000000749 25 6 0.000000229 0.000000286 0.000001457 26 6 0.000000165 -0.000000728 -0.000000989 27 6 -0.000000151 -0.000000065 -0.000000670 28 6 0.000000077 -0.000000646 -0.000001079 29 6 -0.000000155 0.000000023 -0.000000745 30 6 -0.000000075 -0.000000274 -0.000000946 31 6 -0.000000113 -0.000000179 -0.000001042 32 1 0.000000038 -0.000000206 -0.000000313 33 1 0.000000285 -0.000000324 0.000000370 34 1 0.000000364 -0.000000461 0.000000406 35 1 -0.000000418 0.000000467 -0.000000571 36 1 -0.000000391 0.000000504 -0.000000462 37 1 -0.000000335 0.000000188 -0.000000929 38 1 -0.000000115 0.000000433 0.000000517 39 1 -0.000000410 0.000000904 0.000000468 40 1 0.000000071 0.000000137 0.000000635 41 1 -0.000000520 0.000001255 0.000000773 42 1 0.000000537 -0.000000377 0.000001153 43 1 0.000000447 -0.000001167 -0.000000839 44 1 0.000000129 0.000000548 0.000001708 45 1 0.000000292 -0.000001008 -0.000001126 46 1 -0.000000227 0.000000158 -0.000000487 47 1 0.000000189 -0.000000874 -0.000001246 48 1 -0.000000333 0.000000306 -0.000000629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001728 RMS 0.000000588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000018 Search for a local minimum. Step number 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 16 104 DE= -4.96D-11 DEPred=-2.65D-11 R= 1.87D+00 Trust test= 1.87D+00 RLast= 9.70D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00124 0.00323 0.00370 0.00478 0.00546 Eigenvalues --- 0.00839 0.01009 0.01338 0.01425 0.01524 Eigenvalues --- 0.01813 0.01865 0.01918 0.02049 0.02061 Eigenvalues --- 0.02122 0.02132 0.02159 0.02164 0.02173 Eigenvalues --- 0.02177 0.02196 0.02201 0.02214 0.02223 Eigenvalues --- 0.02242 0.02244 0.02255 0.02264 0.02444 Eigenvalues --- 0.02481 0.02507 0.02680 0.02819 0.04005 Eigenvalues --- 0.04789 0.04999 0.05083 0.05515 0.05650 Eigenvalues --- 0.05696 0.05702 0.05970 0.06595 0.06732 Eigenvalues --- 0.07453 0.08022 0.08340 0.09213 0.12532 Eigenvalues --- 0.14630 0.15204 0.15861 0.15953 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16006 0.16016 Eigenvalues --- 0.16029 0.16092 0.16260 0.16637 0.17084 Eigenvalues --- 0.17450 0.19575 0.20408 0.21844 0.22265 Eigenvalues --- 0.22685 0.22849 0.23402 0.23899 0.24096 Eigenvalues --- 0.24602 0.24741 0.24842 0.24998 0.25068 Eigenvalues --- 0.25196 0.25748 0.25871 0.26475 0.27417 Eigenvalues --- 0.28291 0.29100 0.29599 0.31738 0.32041 Eigenvalues --- 0.32891 0.33582 0.34247 0.34435 0.34457 Eigenvalues --- 0.34481 0.34643 0.34771 0.35088 0.35328 Eigenvalues --- 0.35350 0.35378 0.35446 0.35485 0.35546 Eigenvalues --- 0.35711 0.35900 0.36002 0.36110 0.36237 Eigenvalues --- 0.37270 0.41172 0.41979 0.42356 0.42799 Eigenvalues --- 0.42961 0.44741 0.45070 0.45401 0.46066 Eigenvalues --- 0.46501 0.46700 0.47041 0.47474 0.47802 Eigenvalues --- 0.48710 0.49202 0.49777 0.50278 0.52683 Eigenvalues --- 0.52873 0.54006 0.55262 0.56335 0.60739 Eigenvalues --- 0.64560 0.66307 1.26314 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-5.13577399D-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: 0.76519 0.23481 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000739 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 -0.00000 0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 -0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 0.00000 -0.00000 0.00000 -0.00000 2.56084 R4 2.53439 0.00000 -0.00000 0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 -0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 0.00000 -0.00000 0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 -0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 -0.00000 0.00000 -0.00000 2.50164 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.315534D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664387 2.622769 2 9 0 -3.555855 -0.969136 1.768335 3 9 0 -6.961810 -0.892986 -1.449292 4 8 0 -0.770954 0.251598 -1.224661 5 7 0 -2.109166 1.983783 0.749148 6 7 0 1.548945 -1.080074 0.259549 7 7 0 -1.832922 2.689719 -0.368488 8 7 0 -3.694818 3.487533 0.625657 9 7 0 8.590535 0.979984 -1.725810 10 6 0 -1.492861 -0.226082 -0.115076 11 6 0 -0.877927 -1.596626 0.293742 12 6 0 -1.355132 0.789131 1.047532 13 6 0 -2.971501 -0.419448 -0.464914 14 6 0 -0.803465 -2.546277 -0.903097 15 6 0 0.481908 -1.425982 0.908979 16 6 0 -3.932428 -0.776909 0.480843 17 6 0 -3.422346 -0.231624 -1.772449 18 6 0 2.645811 -0.977205 1.082636 19 6 0 -5.275402 -0.941798 0.182404 20 6 0 -4.759809 -0.387369 -2.124197 21 6 0 -3.227289 2.461608 1.316815 22 6 0 2.399120 -1.256201 2.404361 23 6 0 -5.667103 -0.739845 -1.134734 24 6 0 3.931036 -0.573823 0.499592 25 6 0 -2.812050 3.580256 -0.395606 26 6 0 5.129828 -0.655459 1.223758 27 6 0 3.964129 -0.089744 -0.816948 28 6 0 6.329467 -0.255663 0.656732 29 6 0 5.158993 0.311272 -1.394568 30 6 0 6.349584 0.232040 -0.658458 31 6 0 7.584885 0.644212 -1.247516 32 1 0 -1.542631 -2.019849 1.054483 33 1 0 -0.300454 1.052196 1.158494 34 1 0 -1.726039 0.385125 1.988282 35 1 0 -0.126061 -2.143091 -1.657139 36 1 0 -1.792344 -2.676701 -1.350654 37 1 0 -0.432889 -3.524752 -0.586516 38 1 0 -0.969628 1.204767 -1.298560 39 1 0 -2.689631 0.037798 -2.525142 40 1 0 -5.988799 -1.215304 0.951087 41 1 0 -5.101274 -0.239679 -3.142959 42 1 0 -3.649763 2.040202 2.217965 43 1 0 3.081134 -1.233104 3.242842 44 1 0 -2.880764 4.322625 -1.178468 45 1 0 5.131363 -1.046998 2.236286 46 1 0 3.035151 -0.032127 -1.374385 47 1 0 7.254501 -0.322853 1.220369 48 1 0 5.179388 0.688066 -2.412247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443493 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558922 4.266601 6.299780 0.000000 5 N 4.998833 3.442583 6.054510 2.947405 0.000000 6 N 2.562469 5.324258 8.682631 3.059111 4.796739 7 N 5.879782 4.574027 6.348969 2.793787 1.350469 8 N 7.090674 4.602925 5.845306 4.737503 2.188791 9 N 9.348452 12.788389 15.667160 9.403147 11.027993 10 C 3.819707 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367645 2.394352 3.813486 12 C 3.595582 2.907617 6.363842 2.406878 1.443882 13 C 4.992523 2.372978 4.137125 2.422793 2.827205 14 C 3.952140 4.147237 6.399758 2.816482 4.995620 15 C 1.750776 4.153399 7.826523 2.989374 4.285523 16 C 5.224041 1.355136 3.593891 3.736507 3.319291 17 C 6.226582 3.619240 3.615195 2.750174 3.604292 18 C 2.538183 6.239463 9.936002 4.302076 5.611459 19 C 6.539888 2.339395 2.347080 4.867657 4.348020 20 C 7.383137 4.115795 2.357955 4.138648 4.572131 21 C 5.877048 3.475892 5.731605 4.168552 1.341924 22 C 1.713894 5.995720 10.129638 5.049023 5.793261 23 C 7.492605 3.596909 1.341143 4.996330 4.860666 24 C 3.977812 7.603914 11.070415 5.075734 6.564120 25 C 7.021215 5.092430 6.191983 3.991662 2.086440 26 C 4.708228 8.708389 12.385852 6.452654 7.719708 27 C 4.964740 8.000448 10.973660 4.764846 6.605838 28 C 6.082118 9.973179 13.472178 7.362944 8.731220 29 C 6.284175 9.359058 12.180603 5.932681 7.760087 30 C 6.762410 10.268879 13.382239 7.143041 8.752167 31 C 8.187733 11.653940 14.629081 8.365089 9.987780 32 H 2.799489 2.380473 6.075048 3.308996 4.055029 33 H 3.259623 3.880118 7.413362 2.557685 2.075297 34 H 3.275448 2.287056 6.392479 3.354552 2.058627 35 H 4.394586 4.987537 6.952224 2.517431 5.172428 36 H 4.823998 3.969110 5.469437 3.103876 5.121489 37 H 3.893221 4.672195 7.092065 3.844780 5.910826 38 H 5.153865 4.562923 6.350553 0.976455 2.469518 39 H 6.420447 4.494241 4.502813 2.327721 3.852891 40 H 6.956524 2.578316 2.610068 5.840512 5.032542 41 H 8.336566 5.200119 2.599406 4.761606 5.389340 42 H 5.765099 3.044191 5.746479 4.830975 2.129329 43 H 2.451460 6.803930 11.090199 6.082886 6.595914 44 H 7.966707 6.094434 6.628038 4.585487 3.127499 45 H 4.442547 8.700160 12.643260 6.964327 7.988897 46 H 4.885520 7.361795 10.034237 3.819601 5.919230 47 H 6.788877 10.843511 14.476037 8.409286 9.655097 48 H 7.107345 9.824869 12.281518 6.083373 8.049616 6 7 8 9 10 6 N 0.000000 7 N 5.103215 0.000000 8 N 6.963772 2.256432 0.000000 9 N 7.600623 10.649600 12.757237 0.000000 10 C 3.181546 2.946482 4.380438 10.282215 0.000000 11 C 2.481472 4.441095 5.821831 10.018447 1.556813 12 C 3.542387 2.417774 3.596316 10.326864 1.549607 13 C 4.625549 3.312489 4.120320 11.714476 1.531715 14 C 3.005883 5.362952 6.863227 10.067702 2.545497 15 C 1.296140 4.891765 6.455071 8.858929 2.527481 16 C 5.494209 4.140869 4.273511 12.836689 2.570995 17 C 5.437152 3.609933 4.433653 12.073917 2.543586 18 C 1.375198 5.967508 7.768288 6.859862 4.373478 19 C 6.826184 5.034091 4.723738 14.127942 3.861135 20 C 6.779562 4.595395 4.869371 13.426096 3.838689 21 C 6.039349 2.199213 1.322424 12.292832 3.504601 22 C 2.313879 6.416320 7.924827 7.771259 4.749340 23 C 7.357386 5.200960 4.985942 14.373149 4.327580 24 C 2.447093 6.680380 8.640842 5.392371 5.469680 25 C 6.416087 1.323813 1.353091 11.770717 4.038212 26 C 3.732656 7.887038 9.767113 4.832299 6.770293 27 C 2.823600 6.444559 8.575400 4.834664 5.503631 28 C 4.867320 8.737904 10.700410 3.509381 7.860368 29 C 4.207659 7.456321 9.620806 3.511748 6.795073 30 C 5.060684 8.548549 10.636597 2.592396 7.874585 31 C 6.455771 9.677390 11.782400 1.163117 9.189413 32 H 3.327603 4.928403 5.928496 10.927492 2.141950 33 H 2.962255 2.713229 4.211471 9.347412 2.162824 34 H 3.982568 3.298021 3.918900 10.980894 2.202739 35 H 2.758504 5.284889 7.046354 9.259447 2.814432 36 H 4.038092 5.455709 6.747073 11.014366 2.760775 37 H 3.258825 6.373953 7.828262 10.149523 3.496716 38 H 3.740510 1.953303 4.042312 9.572345 1.929180 39 H 5.193233 3.523889 4.778976 11.347634 2.703758 40 H 7.570607 5.853357 5.242607 14.984727 4.725327 41 H 7.517229 5.192416 5.483858 13.818883 4.710510 42 H 6.371662 3.226844 2.152265 12.903577 3.902735 43 H 3.357239 7.251082 8.663001 7.742013 5.762910 44 H 7.132978 2.102480 2.148238 11.960917 4.873173 45 H 4.091735 8.321609 10.052739 5.636731 7.076945 46 H 2.444737 5.667311 7.853703 5.657752 4.703868 47 H 5.835232 9.704707 11.608631 3.487455 8.849244 48 H 4.841996 7.573379 9.788636 3.491752 7.115586 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529643 3.903106 3.068515 0.000000 15 C 1.502261 2.881083 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482294 17 C 3.550555 3.642472 1.395775 3.601657 4.884644 18 C 3.663710 4.373639 5.853221 4.278157 2.216762 19 C 4.447357 4.371851 2.449456 4.873488 5.823141 20 C 4.730511 4.799567 2.439733 4.669543 6.144467 21 C 4.799525 2.524810 3.397127 5.990146 5.388676 22 C 3.912754 4.485396 6.146256 4.781227 2.437355 23 C 5.070583 5.068841 2.795994 5.193440 6.515971 24 C 4.920836 5.486478 6.971306 5.317294 3.576347 25 C 5.569213 3.463472 4.003481 6.467331 6.133068 26 C 6.151736 6.646247 8.278819 6.580478 4.721860 27 C 5.191323 5.704668 6.952381 5.363948 4.109771 28 C 7.340060 7.765139 9.369788 7.652366 5.968855 29 C 6.552471 6.973236 8.216029 6.630086 5.495408 30 C 7.515826 7.910967 9.345829 7.677566 6.295675 31 C 8.889096 9.231042 10.638661 8.981217 7.706391 32 H 1.095297 2.815239 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177582 2.610693 34 H 2.741915 1.088946 2.866476 4.219519 3.052873 35 H 2.160986 4.174180 3.533960 1.090877 2.732916 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709342 3.775491 3.728408 39 H 3.728232 3.887079 2.129099 3.586934 4.898418 40 H 5.167061 5.049547 3.426738 5.665437 6.474272 41 H 5.611495 5.714214 3.426394 5.367358 6.999817 42 H 4.961071 2.863639 3.702399 6.235241 5.549647 43 H 4.950102 5.346894 7.144500 5.831239 3.498585 44 H 6.419992 4.446146 4.796317 7.181422 6.979361 45 H 6.339333 6.845372 8.564269 6.879371 4.850031 46 H 4.532382 5.080819 6.087448 4.612812 3.698058 47 H 8.283570 8.682866 10.364392 8.624590 6.868907 48 H 7.016642 7.394608 8.453146 6.966566 6.129116 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608744 6.747587 0.000000 19 C 1.385581 2.785608 7.972283 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418196 4.103060 6.809815 4.130960 4.722908 22 C 6.634617 7.237746 1.373191 7.995889 8.515455 23 C 2.370772 2.388284 8.606835 1.388909 1.387969 24 C 7.866108 7.703992 1.467808 9.219247 9.080188 25 C 4.583481 4.098607 7.262499 5.181812 4.745928 26 C 9.093468 9.071746 2.508741 10.461130 10.444406 27 C 8.031941 7.449371 2.476685 9.332398 8.826357 28 C 10.276630 10.049844 3.777743 11.634809 11.433415 29 C 9.346402 8.606794 3.756700 10.627024 9.970110 30 C 10.394025 9.846146 4.267508 11.714319 11.222775 31 C 11.732659 11.054491 5.696758 13.036375 12.418704 32 H 2.754105 3.837007 4.316358 3.981997 4.808247 33 H 4.122629 4.470439 3.578366 5.447832 5.721386 34 H 2.913906 4.171443 4.667891 4.197607 5.168462 35 H 4.574477 3.812151 4.068038 5.598458 4.977180 36 H 3.397579 2.968707 5.339139 4.182325 3.826912 37 H 4.575660 4.603041 4.330641 5.541915 5.561463 38 H 3.983904 2.881599 4.847938 5.033953 4.193095 39 H 3.353242 1.084438 6.520217 3.869964 2.151084 40 H 2.154526 3.869361 8.638894 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321688 4.597425 7.073045 3.959614 5.097026 43 H 7.551609 8.273533 2.218441 8.904091 9.539432 44 H 5.464848 4.624642 7.983973 5.941416 5.158417 45 H 9.236169 9.481599 2.741122 10.608028 10.829783 46 H 7.248705 6.472829 2.661148 8.503904 7.838993 47 H 11.220537 11.088749 4.656949 12.588048 12.471325 48 H 9.671675 8.674387 4.626699 10.894554 10.001358 21 22 23 24 25 21 C 0.000000 22 C 6.830910 0.000000 23 C 4.712970 8.823591 0.000000 24 C 7.818139 2.537824 9.737702 0.000000 25 C 2.087147 7.641166 5.230765 7.970379 0.000000 26 C 8.919987 3.035043 11.051847 1.402920 9.145329 27 C 7.923310 3.766525 9.658377 1.403105 7.717709 28 C 9.957452 4.416210 12.139253 2.424540 9.969404 29 C 9.072225 4.950327 10.880106 2.424689 8.673044 30 C 10.029416 5.215544 12.065329 2.799978 9.757827 31 C 11.259743 6.621173 13.324545 4.229256 10.837082 32 H 4.794825 4.235886 4.841730 5.688578 5.922445 33 H 3.252363 3.764118 6.105016 4.580786 3.887727 34 H 2.648849 4.459149 5.152744 5.927754 4.131731 35 H 6.298037 4.864041 5.739786 4.855320 6.446914 36 H 5.964619 5.803992 4.337255 6.372015 6.411039 37 H 6.875161 4.702334 5.954262 5.378796 7.495197 38 H 3.676529 5.578213 5.086710 5.514820 3.138915 39 H 4.574338 7.202071 3.376877 7.304541 4.135083 40 H 4.612957 8.512982 2.163377 9.950802 5.907851 41 H 5.540610 9.384135 2.145529 9.744868 5.232628 42 H 1.080805 6.891299 4.799887 8.200880 3.147107 43 H 7.560203 1.081076 9.794800 2.946592 8.434237 44 H 3.132076 8.475680 5.778772 8.555215 1.081067 45 H 9.111685 2.745390 11.316580 2.163512 9.562225 46 H 7.258059 4.022663 8.734272 2.146586 6.942411 47 H 10.845757 5.084064 13.141090 3.409975 10.917009 48 H 9.366086 5.891501 11.014414 3.410213 8.734682 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812630 6.127966 8.077158 7.506247 8.384047 33 H 5.692830 4.836638 6.776291 6.072286 6.942405 34 H 6.976405 6.361826 8.189921 7.671557 8.499668 35 H 6.175516 4.653151 7.112681 5.833065 6.969405 36 H 7.656990 6.333575 8.709469 7.566439 8.673575 37 H 6.515655 5.584456 7.613282 6.829141 7.753748 38 H 6.857544 5.123444 7.696286 6.194154 7.411262 39 H 8.699357 6.870715 9.568416 7.934348 9.231991 40 H 11.136052 10.171215 12.359095 11.493728 12.526817 41 H 11.131781 9.360253 12.045736 10.422739 11.726782 42 H 9.237762 8.468690 10.358256 9.676454 10.560786 43 H 2.933858 4.309159 4.265563 5.311136 5.296184 44 H 9.732503 8.151826 10.447825 8.987510 10.109532 45 H 1.085595 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254327 3.315310 0.000000 34 H 9.860568 2.586411 1.779276 0.000000 35 H 8.209479 3.061822 4.262401 4.716026 0.000000 36 H 9.948443 2.505693 4.735634 4.530747 1.776280 37 H 9.061009 2.487798 4.900107 4.856847 1.774644 38 H 8.573011 4.032778 2.551115 3.470922 3.471072 39 H 10.371391 4.285235 4.506256 4.628190 3.475859 40 H 13.875754 4.519557 6.127139 4.669933 6.483465 41 H 12.857394 5.783725 6.574139 6.173510 5.530224 42 H 11.839580 4.719927 3.649178 2.548087 6.703196 43 H 6.631094 5.175624 4.582820 5.225083 5.926550 44 H 11.093480 6.855921 4.776515 5.183204 7.044360 45 H 4.584413 6.847283 5.922237 7.009739 6.633301 46 H 4.601479 5.550363 4.326372 5.843847 3.811743 47 H 2.671109 8.960851 7.679319 9.041074 8.128101 48 H 2.673002 8.033465 6.550683 8.193982 6.060811 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812842 0.000000 39 H 3.090801 4.641435 2.413447 0.000000 40 H 5.004390 6.210146 6.009137 4.953679 0.000000 41 H 4.483353 6.254672 4.749603 2.504938 4.301250 42 H 6.199534 7.012995 4.499669 5.237226 4.204092 43 H 6.850910 5.680140 6.555625 8.257515 9.355006 44 H 7.085540 8.241591 3.658948 4.495532 6.698025 45 H 7.966165 6.713298 7.401870 9.220408 11.195448 46 H 5.504456 4.984623 4.192125 5.839714 9.393582 47 H 9.695162 8.521323 8.735842 10.632247 13.276068 48 H 7.813686 7.251123 6.270381 7.896648 11.817920 41 42 43 44 45 41 H 0.000000 42 H 6.003686 0.000000 43 H 10.426751 7.554460 0.000000 44 H 5.441003 4.163721 9.271372 0.000000 45 H 11.588567 9.308024 2.291556 10.231695 0.000000 46 H 8.329006 7.866867 4.771084 7.348490 4.296628 47 H 13.103844 11.201884 4.726093 11.404319 2.462558 48 H 10.348268 10.060867 6.330371 8.927389 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864659 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3647815142 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3104376122 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 2211 2053. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 214. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3132 590. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000322 -0.000000827 -0.000000541 2 9 0.000000218 -0.000000267 0.000000332 3 9 -0.000000358 0.000000892 0.000000873 4 8 -0.000000166 0.000000380 0.000000229 5 7 0.000000007 -0.000000053 0.000001197 6 7 -0.000000195 -0.000000238 -0.000000566 7 7 0.000000281 0.000000230 0.000000921 8 7 0.000000407 -0.000000156 0.000001822 9 7 -0.000000275 -0.000000149 -0.000001052 10 6 -0.000000094 0.000000096 0.000000164 11 6 -0.000000081 -0.000000054 -0.000000314 12 6 0.000000280 -0.000000297 0.000000447 13 6 -0.000000165 0.000000348 0.000000293 14 6 -0.000000322 0.000000325 -0.000000598 15 6 0.000000246 -0.000000248 -0.000000571 16 6 0.000000164 0.000000164 0.000000361 17 6 -0.000000253 0.000000724 0.000000603 18 6 -0.000000056 -0.000000540 -0.000000780 19 6 -0.000000053 0.000000294 0.000000665 20 6 -0.000000267 0.000000957 0.000000656 21 6 0.000000386 -0.000000078 0.000001179 22 6 0.000000280 -0.000000919 -0.000000553 23 6 -0.000000207 0.000000726 0.000000682 24 6 0.000000199 -0.000000439 -0.000000696 25 6 0.000000172 0.000000399 0.000001436 26 6 0.000000376 -0.000000725 -0.000000973 27 6 -0.000000151 0.000000017 -0.000000830 28 6 0.000000057 -0.000000586 -0.000001322 29 6 0.000000112 0.000000055 -0.000000637 30 6 0.000000016 -0.000000261 -0.000000932 31 6 -0.000000373 -0.000000267 -0.000000930 32 1 0.000000043 -0.000000208 -0.000000310 33 1 0.000000300 -0.000000305 0.000000370 34 1 0.000000364 -0.000000451 0.000000397 35 1 -0.000000422 0.000000462 -0.000000564 36 1 -0.000000376 0.000000505 -0.000000453 37 1 -0.000000334 0.000000191 -0.000000932 38 1 -0.000000107 0.000000436 0.000000521 39 1 -0.000000427 0.000000895 0.000000481 40 1 0.000000063 0.000000135 0.000000651 41 1 -0.000000531 0.000001252 0.000000771 42 1 0.000000577 -0.000000344 0.000001082 43 1 0.000000476 -0.000001158 -0.000000823 44 1 0.000000131 0.000000549 0.000001705 45 1 0.000000270 -0.000001047 -0.000001131 46 1 -0.000000274 0.000000176 -0.000000480 47 1 0.000000121 -0.000000906 -0.000001265 48 1 -0.000000381 0.000000316 -0.000000585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001822 RMS 0.000000595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000054 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 16 105 DE= 4.09D-11 DEPred=-2.32D-12 R=-1.77D+01 Trust test=-1.77D+01 RLast= 2.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00164 0.00304 0.00369 0.00462 0.00548 Eigenvalues --- 0.00848 0.01004 0.01316 0.01422 0.01525 Eigenvalues --- 0.01813 0.01866 0.01918 0.02049 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02163 0.02173 Eigenvalues --- 0.02177 0.02196 0.02201 0.02214 0.02223 Eigenvalues --- 0.02241 0.02244 0.02255 0.02264 0.02443 Eigenvalues --- 0.02476 0.02507 0.02675 0.02821 0.04002 Eigenvalues --- 0.04777 0.04997 0.05071 0.05496 0.05649 Eigenvalues --- 0.05687 0.05701 0.05958 0.06588 0.06731 Eigenvalues --- 0.07453 0.08022 0.08328 0.09213 0.12526 Eigenvalues --- 0.14618 0.15202 0.15837 0.15951 0.16000 Eigenvalues --- 0.16002 0.16005 0.16005 0.16008 0.16018 Eigenvalues --- 0.16029 0.16090 0.16249 0.16640 0.17092 Eigenvalues --- 0.17441 0.19583 0.20427 0.21841 0.22251 Eigenvalues --- 0.22691 0.22824 0.23394 0.23906 0.24093 Eigenvalues --- 0.24602 0.24737 0.24843 0.24998 0.25068 Eigenvalues --- 0.25181 0.25726 0.25869 0.26474 0.27413 Eigenvalues --- 0.28273 0.29092 0.29598 0.31683 0.31992 Eigenvalues --- 0.32898 0.33556 0.34250 0.34436 0.34458 Eigenvalues --- 0.34480 0.34644 0.34773 0.35083 0.35327 Eigenvalues --- 0.35349 0.35379 0.35445 0.35481 0.35545 Eigenvalues --- 0.35698 0.35897 0.35998 0.36095 0.36226 Eigenvalues --- 0.37258 0.41141 0.41967 0.42379 0.42768 Eigenvalues --- 0.42927 0.44741 0.45047 0.45375 0.46051 Eigenvalues --- 0.46507 0.46698 0.47053 0.47475 0.47797 Eigenvalues --- 0.48666 0.49190 0.49653 0.50235 0.52699 Eigenvalues --- 0.52878 0.54003 0.55211 0.56340 0.60772 Eigenvalues --- 0.64582 0.66172 1.26371 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-3.00869506D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.63513228D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003744 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 -0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 -0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 -0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59496 0.00000 0.00000 -0.00000 -0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04954 0.00000 0.00000 -0.00000 -0.00000 2.04954 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65149 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 -0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 -0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A4 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 -0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 -0.00000 0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 -0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 -0.00000 0.00000 -0.00000 -0.00000 1.90030 A11 1.93689 0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 -0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 -0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 -0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88471 A21 1.91835 -0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 0.00000 0.00000 -0.00000 -0.00000 1.90272 A23 1.88349 -0.00000 0.00000 0.00000 0.00000 1.88349 A24 1.89623 0.00000 0.00000 0.00000 0.00000 1.89623 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90749 -0.00000 0.00000 0.00000 0.00000 1.90749 A27 2.14424 -0.00000 0.00000 -0.00000 -0.00000 2.14424 A28 2.10457 0.00000 0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 0.00000 0.00000 0.00000 0.00000 2.03435 A30 1.91942 0.00000 0.00000 -0.00000 -0.00000 1.91942 A31 1.92874 -0.00000 0.00000 0.00000 0.00000 1.92874 A32 1.92369 -0.00000 0.00000 0.00000 0.00000 1.92369 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89485 0.00000 0.00000 -0.00000 -0.00000 1.89485 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A38 2.17768 -0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04553 -0.00000 0.00000 -0.00000 -0.00000 2.04553 A41 2.15577 0.00000 0.00000 0.00000 0.00000 2.15578 A42 2.13192 0.00000 0.00000 -0.00000 -0.00000 2.13192 A43 2.05488 -0.00000 0.00000 -0.00000 -0.00000 2.05488 A44 2.09637 -0.00000 0.00000 0.00000 0.00000 2.09637 A45 2.00160 0.00000 0.00000 0.00000 0.00000 2.00160 A46 2.07282 0.00000 0.00000 0.00000 0.00000 2.07282 A47 2.20865 -0.00000 0.00000 -0.00000 -0.00000 2.20865 A48 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 A49 2.11211 0.00000 0.00000 -0.00000 -0.00000 2.11211 A50 2.12194 0.00000 0.00000 0.00000 0.00000 2.12194 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12322 0.00000 0.00000 0.00000 0.00000 2.12322 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 1.92807 0.00000 0.00000 0.00000 0.00000 1.92807 A55 2.14073 -0.00000 0.00000 -0.00000 -0.00000 2.14073 A56 2.21437 -0.00000 0.00000 -0.00000 -0.00000 2.21437 A57 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A58 2.11025 0.00000 0.00000 0.00000 0.00000 2.11025 A59 2.25088 0.00000 0.00000 -0.00000 -0.00000 2.25087 A60 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08615 0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 -0.00000 0.00000 0.00000 0.00000 2.12777 A63 2.12607 0.00000 0.00000 -0.00000 -0.00000 2.12607 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.07631 -0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 -0.00000 0.00000 -0.00000 -0.00000 2.00532 A67 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A68 2.15574 0.00000 0.00000 -0.00000 -0.00000 2.15574 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 -0.00000 0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 0.00000 0.00000 0.00000 0.00000 2.10427 A75 2.09013 0.00000 0.00000 -0.00000 -0.00000 2.09013 A76 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A77 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A78 2.09068 0.00000 0.00000 -0.00000 -0.00000 2.09068 A79 2.10278 -0.00000 0.00000 -0.00000 -0.00000 2.10278 A80 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A81 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A82 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A83 2.09586 -0.00000 0.00000 -0.00000 -0.00000 2.09586 A84 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12107 -0.00000 0.00000 -0.00000 -0.00000 -3.12107 D3 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D4 3.12494 0.00000 0.00000 -0.00001 -0.00001 3.12493 D5 -2.84355 -0.00000 0.00000 0.00000 0.00000 -2.84354 D6 -0.75946 0.00000 0.00000 0.00000 0.00000 -0.75946 D7 1.35325 0.00000 0.00000 0.00000 0.00000 1.35326 D8 3.00371 0.00000 0.00000 -0.00000 -0.00000 3.00371 D9 0.01494 -0.00000 0.00000 0.00000 0.00000 0.01494 D10 -1.01660 0.00000 0.00000 -0.00000 -0.00000 -1.01661 D11 1.06004 0.00000 0.00000 -0.00000 -0.00000 1.06003 D12 3.12999 0.00000 0.00000 -0.00000 -0.00000 3.12998 D13 1.93670 0.00000 0.00000 -0.00001 -0.00001 1.93669 D14 -2.26985 0.00000 0.00000 -0.00001 -0.00001 -2.26985 D15 -0.19990 0.00000 0.00000 -0.00001 -0.00001 -0.19990 D16 -0.02238 0.00000 0.00000 -0.00000 -0.00000 -0.02239 D17 3.12538 -0.00000 0.00000 -0.00000 -0.00000 3.12538 D18 -2.99073 0.00000 0.00000 0.00000 0.00000 -2.99073 D19 0.15703 0.00000 0.00000 0.00000 0.00000 0.15703 D20 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D21 3.12162 0.00000 0.00000 0.00000 0.00000 3.12163 D22 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D23 -3.12624 0.00000 0.00000 0.00000 0.00000 -3.12623 D24 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D25 3.13091 0.00000 0.00000 -0.00000 -0.00000 3.13091 D26 0.01887 -0.00000 0.00000 -0.00000 -0.00000 0.01887 D27 -3.12921 0.00000 0.00000 -0.00000 -0.00000 -3.12921 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13961 -0.00000 0.00000 0.00000 0.00000 3.13961 D30 -0.91732 0.00000 0.00000 0.00000 0.00000 -0.91732 D31 1.23694 -0.00000 0.00000 0.00000 0.00000 1.23694 D32 -2.99583 0.00000 0.00000 0.00000 0.00000 -2.99583 D33 -2.98712 0.00000 0.00000 0.00000 0.00000 -2.98712 D34 -0.83286 -0.00000 0.00000 0.00000 0.00000 -0.83285 D35 1.21756 0.00000 0.00000 0.00000 0.00000 1.21756 D36 1.18781 0.00000 0.00000 0.00000 0.00000 1.18781 D37 -2.94111 -0.00000 0.00000 0.00000 0.00000 -2.94111 D38 -0.89070 0.00000 0.00000 0.00000 0.00000 -0.89070 D39 1.24339 0.00000 0.00000 -0.00000 -0.00000 1.24339 D40 -0.83723 0.00000 0.00000 -0.00000 -0.00000 -0.83723 D41 -2.94613 0.00000 0.00000 -0.00000 -0.00000 -2.94613 D42 -2.98317 -0.00000 0.00000 -0.00000 -0.00000 -2.98317 D43 1.21939 0.00000 0.00000 0.00000 0.00000 1.21939 D44 -0.88951 -0.00000 0.00000 -0.00000 -0.00000 -0.88951 D45 -0.88112 0.00000 0.00000 -0.00000 -0.00000 -0.88112 D46 -2.96174 0.00000 0.00000 0.00000 0.00000 -2.96174 D47 1.21255 -0.00000 0.00000 0.00000 0.00000 1.21255 D48 -3.04563 0.00000 0.00000 0.00000 0.00000 -3.04562 D49 0.08833 0.00000 0.00000 0.00000 0.00000 0.08833 D50 1.16823 0.00000 0.00000 0.00000 0.00000 1.16823 D51 -1.98101 0.00000 0.00000 0.00000 0.00000 -1.98101 D52 -0.94312 -0.00000 0.00000 0.00000 0.00000 -0.94312 D53 2.19084 -0.00000 0.00000 0.00000 0.00000 2.19084 D54 1.11654 0.00000 0.00000 -0.00000 -0.00000 1.11654 D55 -0.98093 0.00000 0.00000 -0.00000 -0.00000 -0.98094 D56 -3.07539 0.00000 0.00000 -0.00000 -0.00000 -3.07539 D57 -1.04883 -0.00000 0.00000 -0.00000 -0.00000 -1.04883 D58 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D59 1.04243 -0.00000 0.00000 -0.00000 -0.00000 1.04243 D60 -3.12007 0.00000 0.00000 -0.00000 -0.00000 -3.12007 D61 1.06564 0.00000 0.00000 -0.00000 -0.00000 1.06564 D62 -1.02881 0.00000 0.00000 -0.00000 -0.00000 -1.02882 D63 1.88620 0.00000 0.00000 0.00001 0.00001 1.88620 D64 -1.23837 0.00000 0.00000 0.00001 0.00001 -1.23837 D65 -2.23458 0.00000 0.00000 0.00001 0.00001 -2.23458 D66 0.92403 0.00000 0.00000 0.00000 0.00000 0.92404 D67 -0.14772 0.00000 0.00000 0.00001 0.00001 -0.14771 D68 3.01090 0.00000 0.00000 0.00001 0.00001 3.01090 D69 -0.00382 0.00000 0.00000 0.00000 0.00000 -0.00382 D70 3.12942 0.00000 0.00000 0.00000 0.00000 3.12942 D71 -3.13806 0.00000 0.00000 0.00000 0.00000 -3.13806 D72 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D73 -3.13185 -0.00000 0.00000 -0.00000 -0.00000 -3.13185 D74 0.01679 0.00000 0.00000 -0.00000 -0.00000 0.01679 D75 0.00257 -0.00000 0.00000 -0.00000 -0.00000 0.00257 D76 -3.13198 0.00000 0.00000 -0.00000 -0.00000 -3.13198 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D79 0.00318 0.00000 0.00000 -0.00000 -0.00000 0.00318 D80 -3.13574 0.00000 0.00000 -0.00000 -0.00000 -3.13574 D81 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D82 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D83 3.13550 -0.00000 0.00000 -0.00000 -0.00000 3.13550 D84 -0.00688 -0.00000 0.00000 0.00000 0.00000 -0.00688 D85 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.12485 0.00000 0.00000 0.00001 0.00001 -3.12484 D87 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12881 D88 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D89 -2.95862 0.00000 0.00000 0.00006 0.00006 -2.95856 D90 0.18578 0.00000 0.00000 0.00006 0.00006 0.18584 D91 0.19998 0.00000 0.00000 0.00006 0.00006 0.20004 D92 -2.93880 0.00000 0.00000 0.00006 0.00006 -2.93874 D93 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D94 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D95 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13924 -0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00291 -0.00000 0.00000 0.00000 0.00000 -0.00291 D99 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D100 3.13945 -0.00000 0.00000 0.00000 0.00000 3.13945 D101 -3.12983 -0.00000 0.00000 0.00000 0.00000 -3.12983 D102 0.02595 0.00000 0.00000 0.00001 0.00001 0.02596 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D104 -3.11844 0.00000 0.00000 0.00001 0.00001 -3.11843 D105 3.13140 -0.00000 0.00000 -0.00000 -0.00000 3.13140 D106 -0.00692 0.00000 0.00000 -0.00000 -0.00000 -0.00692 D107 -0.00746 -0.00000 0.00000 -0.00000 -0.00000 -0.00747 D108 3.13740 0.00000 0.00000 -0.00000 -0.00000 3.13740 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13922 D111 3.12324 0.00000 0.00000 -0.00001 -0.00001 3.12323 D112 -0.01164 -0.00000 0.00000 -0.00000 -0.00000 -0.01165 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13818 D115 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00008 D117 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D118 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D119 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D120 -0.00560 -0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 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 0.000037 0.000004 NO Predicted change in Energy=-1.531816D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664387 2.622775 2 9 0 -3.555853 -0.969119 1.768343 3 9 0 -6.961813 -0.892988 -1.449279 4 8 0 -0.770954 0.251582 -1.224668 5 7 0 -2.109157 1.983786 0.749130 6 7 0 1.548943 -1.080078 0.259553 7 7 0 -1.832910 2.689714 -0.368511 8 7 0 -3.694807 3.487537 0.625625 9 7 0 8.590526 0.980015 -1.725797 10 6 0 -1.492860 -0.226087 -0.115077 11 6 0 -0.877929 -1.596631 0.293750 12 6 0 -1.355126 0.789134 1.047522 13 6 0 -2.971501 -0.419453 -0.464911 14 6 0 -0.803470 -2.546290 -0.903083 15 6 0 0.481907 -1.425985 0.908985 16 6 0 -3.932427 -0.776903 0.480850 17 6 0 -3.422347 -0.231639 -1.772447 18 6 0 2.645810 -0.977209 1.082638 19 6 0 -5.275403 -0.941791 0.182414 20 6 0 -4.759811 -0.387383 -2.124192 21 6 0 -3.227281 2.461616 1.316791 22 6 0 2.399121 -1.256202 2.404365 23 6 0 -5.667104 -0.739848 -1.134725 24 6 0 3.931033 -0.573823 0.499594 25 6 0 -2.812037 3.580251 -0.395637 26 6 0 5.129836 -0.655523 1.223737 27 6 0 3.964115 -0.089676 -0.816921 28 6 0 6.329473 -0.255719 0.656713 29 6 0 5.158977 0.311349 -1.394538 30 6 0 6.349578 0.232055 -0.658451 31 6 0 7.584877 0.644236 -1.247506 32 1 0 -1.542633 -2.019847 1.054495 33 1 0 -0.300448 1.052197 1.158480 34 1 0 -1.726032 0.385137 1.988276 35 1 0 -0.126066 -2.143110 -1.657128 36 1 0 -1.792350 -2.676715 -1.350637 37 1 0 -0.432895 -3.524763 -0.586495 38 1 0 -0.969623 1.204751 -1.298572 39 1 0 -2.689633 0.037774 -2.525143 40 1 0 -5.988799 -1.215287 0.951101 41 1 0 -5.101277 -0.239701 -3.142955 42 1 0 -3.649757 2.040217 2.217943 43 1 0 3.081136 -1.233096 3.242844 44 1 0 -2.880748 4.322616 -1.178504 45 1 0 5.131377 -1.047122 2.236241 46 1 0 3.035129 -0.032013 -1.374341 47 1 0 7.254515 -0.322959 1.220331 48 1 0 5.179363 0.688197 -2.412197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443495 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558927 4.266601 6.299780 0.000000 5 N 4.998840 3.442582 6.054511 2.947405 0.000000 6 N 2.562470 5.324256 8.682630 3.059109 4.796733 7 N 5.879788 4.574028 6.348973 2.793787 1.350469 8 N 7.090681 4.602922 5.845302 4.737499 2.188791 9 N 9.348449 12.788379 15.667158 9.403140 11.027966 10 C 3.819710 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120813 6.367645 2.394353 3.813486 12 C 3.595588 2.907616 6.363842 2.406878 1.443882 13 C 4.992525 2.372978 4.137125 2.422792 2.827205 14 C 3.952137 4.147240 6.399759 2.816480 4.995620 15 C 1.750776 4.153399 7.826522 2.989375 4.285523 16 C 5.224042 1.355136 3.593891 3.736507 3.319291 17 C 6.226583 3.619240 3.615195 2.750173 3.604293 18 C 2.538183 6.239461 9.936000 4.302076 5.611455 19 C 6.539889 2.339395 2.347080 4.867656 4.348020 20 C 7.383138 4.115795 2.357955 4.138648 4.572132 21 C 5.877055 3.475888 5.731601 4.168549 1.341924 22 C 1.713894 5.995719 10.129638 5.049026 5.793263 23 C 7.492605 3.596909 1.341144 4.996330 4.860667 24 C 3.977811 7.603910 11.070414 5.075732 6.564109 25 C 7.021222 5.092430 6.191985 3.991660 2.086440 26 C 4.708228 8.708394 12.385853 6.452662 7.719729 27 C 4.964737 8.000433 10.973654 4.764829 6.605785 28 C 6.082118 9.973180 13.472178 7.362949 8.731232 29 C 6.284172 9.359042 12.180598 5.932665 7.760035 30 C 6.762407 10.268871 13.382237 7.143036 8.752146 31 C 8.187730 11.653931 14.629079 8.365083 9.987755 32 H 2.799489 2.380475 6.075047 3.308997 4.055031 33 H 3.259631 3.880118 7.413362 2.557685 2.075297 34 H 3.275453 2.287055 6.392479 3.354552 2.058628 35 H 4.394584 4.987538 6.952225 2.517429 5.172426 36 H 4.823996 3.969114 5.469439 3.103875 5.121490 37 H 3.893217 4.672200 7.092066 3.844779 5.910826 38 H 5.153868 4.562922 6.350556 0.976454 2.469517 39 H 6.420449 4.494241 4.502813 2.327720 3.852893 40 H 6.956524 2.578315 2.610069 5.840512 5.032542 41 H 8.336567 5.200119 2.599406 4.761605 5.389341 42 H 5.765107 3.044184 5.746470 4.830972 2.129329 43 H 2.451461 6.803930 11.090199 6.082888 6.595914 44 H 7.966713 6.094434 6.628042 4.585486 3.127499 45 H 4.442548 8.700171 12.643262 6.964340 7.988945 46 H 4.885516 7.361771 10.034228 3.819567 5.919143 47 H 6.788877 10.843518 14.476039 8.409296 9.655126 48 H 7.107342 9.824847 12.281511 6.083349 8.049539 6 7 8 9 10 6 N 0.000000 7 N 5.103208 0.000000 8 N 6.963765 2.256432 0.000000 9 N 7.600624 10.649569 12.757204 0.000000 10 C 3.181543 2.946483 4.380435 10.282207 0.000000 11 C 2.481472 4.441095 5.821829 10.018449 1.556813 12 C 3.542381 2.417774 3.596315 10.326844 1.549607 13 C 4.625547 3.312492 4.120316 11.714470 1.531715 14 C 3.005885 5.362952 6.863224 10.067713 2.545496 15 C 1.296140 4.891764 6.455070 8.858928 2.527481 16 C 5.494207 4.140872 4.273508 12.836682 2.570995 17 C 5.437150 3.609938 4.433649 12.073914 2.543585 18 C 1.375197 5.967503 7.768284 6.859860 4.373476 19 C 6.826183 5.034094 4.723734 14.127936 3.861135 20 C 6.779561 4.595399 4.869367 13.426094 3.838688 21 C 6.039343 2.199213 1.322424 12.292804 3.504598 22 C 2.313880 6.416321 7.924830 7.771254 4.749341 23 C 7.357384 5.200964 4.985937 14.373145 4.327580 24 C 2.447094 6.680368 8.640831 5.392370 5.469676 25 C 6.416080 1.323813 1.353091 11.770683 4.038212 26 C 3.732652 7.887058 9.767139 4.832299 6.770298 27 C 2.823606 6.444500 8.575341 4.834664 5.503614 28 C 4.867317 8.737915 10.700426 3.509381 7.860371 29 C 4.207664 7.456262 9.620744 3.511748 6.795057 30 C 5.060684 8.548525 10.636573 2.592396 7.874579 31 C 6.455771 9.677362 11.782370 1.163116 9.189405 32 H 3.327603 4.928404 5.928495 10.927493 2.141950 33 H 2.962248 2.713228 4.211471 9.347388 2.162824 34 H 3.982562 3.298021 3.918900 10.980874 2.202739 35 H 2.758506 5.284888 7.046350 9.259460 2.814431 36 H 4.038093 5.455711 6.747070 11.014378 2.760775 37 H 3.258828 6.373954 7.828260 10.149539 3.496716 38 H 3.740505 1.953303 4.042310 9.572329 1.929180 39 H 5.193231 3.523893 4.778972 11.347632 2.703758 40 H 7.570606 5.853360 5.242603 14.984720 4.725327 41 H 7.517228 5.192421 5.483854 13.818882 4.710510 42 H 6.371657 3.226844 2.152264 12.903551 3.902732 43 H 3.357240 7.251081 8.663003 7.742004 5.762911 44 H 7.132971 2.102480 2.148238 11.960880 4.873173 45 H 4.091726 8.321657 10.052798 5.636732 7.076957 46 H 2.444749 5.667212 7.853606 5.657752 4.703838 47 H 5.835227 9.704737 11.608669 3.487454 8.849253 48 H 4.842004 7.573289 9.788543 3.491752 7.115564 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529642 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168110 3.068562 1.394853 3.851801 4.482293 17 C 3.550554 3.642473 1.395775 3.601656 4.884643 18 C 3.663709 4.373635 5.853219 4.278158 2.216761 19 C 4.447357 4.371851 2.449456 4.873490 5.823140 20 C 4.730511 4.799567 2.439733 4.669542 6.144466 21 C 4.799524 2.524810 3.397123 5.990144 5.388675 22 C 3.912754 4.485397 6.146257 4.781226 2.437355 23 C 5.070583 5.068841 2.795994 5.193441 6.515970 24 C 4.920836 5.486470 6.971304 5.317297 3.576346 25 C 5.569213 3.463472 4.003481 6.467329 6.133066 26 C 6.151731 6.646263 8.278823 6.580462 4.721856 27 C 5.191329 5.704627 6.952369 5.363976 4.109775 28 C 7.340057 7.765147 9.369790 7.652356 5.968852 29 C 6.552476 6.973197 8.216018 6.630113 5.495410 30 C 7.515826 7.910951 9.345825 7.677574 6.295675 31 C 8.889097 9.231024 10.638656 8.981227 7.706390 32 H 1.095297 2.815241 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741915 1.088946 2.866476 4.219519 3.052872 35 H 2.160986 4.174179 3.533960 1.090877 2.732916 36 H 2.169506 4.237268 2.696320 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413608 2.709343 3.775491 3.728407 39 H 3.728231 3.887079 2.129099 3.586932 4.898417 40 H 5.167061 5.049547 3.426738 5.665439 6.474272 41 H 5.611494 5.714214 3.426394 5.367358 6.999816 42 H 4.961069 2.863639 3.702393 6.235238 5.549646 43 H 4.950102 5.346894 7.144500 5.831239 3.498585 44 H 6.419992 4.446146 4.796318 7.181421 6.979361 45 H 6.339322 6.845408 8.564276 6.879337 4.850023 46 H 4.532392 5.080751 6.087427 4.612864 3.698064 47 H 8.283564 8.682887 10.364398 8.624570 6.868903 48 H 7.016650 7.394552 8.453130 6.966608 6.129120 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608742 6.747586 0.000000 19 C 1.385581 2.785609 7.972281 0.000000 20 C 2.760894 1.391686 8.091655 2.427681 0.000000 21 C 3.418191 4.103055 6.809811 4.130955 4.722903 22 C 6.634617 7.237747 1.373191 7.995888 8.515456 23 C 2.370772 2.388284 8.606833 1.388909 1.387969 24 C 7.866105 7.703990 1.467808 9.219244 9.080187 25 C 4.583481 4.098608 7.262494 5.181813 4.745930 26 C 9.093471 9.071749 2.508740 10.461132 10.444407 27 C 8.031928 7.449363 2.476685 9.332388 8.826351 28 C 10.276632 10.049846 3.777742 11.634810 11.433416 29 C 9.346390 8.606787 3.756700 10.627014 9.970105 30 C 10.394020 9.846143 4.267507 11.714314 11.222773 31 C 11.732653 11.054488 5.696757 13.036370 12.418702 32 H 2.754105 3.837006 4.316357 3.981997 4.808246 33 H 4.122629 4.470439 3.578362 5.447832 5.721386 34 H 2.913906 4.171443 4.667887 4.197607 5.168462 35 H 4.574478 3.812150 4.068038 5.598459 4.977180 36 H 3.397582 2.968706 5.339139 4.182328 3.826912 37 H 4.575663 4.603040 4.330642 5.541918 5.561463 38 H 3.983905 2.881602 4.847934 5.033955 4.193097 39 H 3.353242 1.084438 6.520216 3.869965 2.151084 40 H 2.154526 3.869361 8.638891 1.083796 3.413688 41 H 3.845355 2.167294 8.855332 3.403135 1.084567 42 H 3.321680 4.597418 7.073043 3.959605 5.097018 43 H 7.551609 8.273534 2.218440 8.904091 9.539432 44 H 5.464849 4.624644 7.983968 5.941418 5.158420 45 H 9.236177 9.481603 2.741119 10.608033 10.829785 46 H 7.248685 6.472815 2.661148 8.503888 7.838983 47 H 11.220542 11.088753 4.656948 12.588052 12.471328 48 H 9.671658 8.674376 4.626699 10.894540 10.001351 21 22 23 24 25 21 C 0.000000 22 C 6.830913 0.000000 23 C 4.712965 8.823591 0.000000 24 C 7.818130 2.537823 9.737700 0.000000 25 C 2.087147 7.641168 5.230767 7.970368 0.000000 26 C 8.920011 3.035045 11.051849 1.402920 9.145353 27 C 7.923256 3.766520 9.658370 1.403105 7.717647 28 C 9.957467 4.416211 12.139255 2.424539 9.969419 29 C 9.072170 4.950322 10.880099 2.424688 8.672980 30 C 10.029394 5.215540 12.065326 2.799977 9.757801 31 C 11.259717 6.621169 13.324542 4.229255 10.837051 32 H 4.794825 4.235886 4.841729 5.688578 5.922446 33 H 3.252364 3.764120 6.105016 4.580775 3.887726 34 H 2.648850 4.459149 5.152745 5.927745 4.131732 35 H 6.298033 4.864041 5.739787 4.855323 6.446911 36 H 5.964616 5.803992 4.337257 6.372018 6.411038 37 H 6.875160 4.702332 5.954264 5.378801 7.495196 38 H 3.676527 5.578213 5.086712 5.514813 3.138913 39 H 4.574334 7.202072 3.376877 7.304540 4.135085 40 H 4.612952 8.512981 2.163377 9.950799 5.907852 41 H 5.540606 9.384135 2.145529 9.744867 5.232630 42 H 1.080804 6.891302 4.799878 8.200872 3.147107 43 H 7.560205 1.081076 9.794800 2.946589 8.434237 44 H 3.132076 8.475681 5.778775 8.555203 1.081067 45 H 9.111739 2.745397 11.316582 2.163512 9.562280 46 H 7.257971 4.022656 8.734260 2.146587 6.942309 47 H 10.845792 5.084066 13.141093 3.409974 10.917045 48 H 9.366004 5.891494 11.014405 3.410213 8.734585 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791790 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451939 2.453044 1.429280 32 H 6.812625 6.127971 8.077155 7.506252 8.384047 33 H 5.692850 4.836587 6.776302 6.072238 6.942386 34 H 6.976419 6.361788 8.189928 7.671521 8.499652 35 H 6.175500 4.653184 7.112671 5.833096 6.969414 36 H 7.656975 6.333601 8.709459 7.566465 8.673584 37 H 6.515631 5.584497 7.613267 6.829181 7.753760 38 H 6.857555 5.123407 7.696293 6.194120 7.411249 39 H 8.699359 6.870708 9.568418 7.934342 9.231989 40 H 11.136054 10.171204 12.359096 11.493718 12.526812 41 H 11.131782 9.360250 12.045737 10.422737 11.726782 42 H 9.237787 8.468641 10.358272 9.676404 10.560767 43 H 2.933863 4.309148 4.265564 5.311125 5.296177 44 H 9.732527 8.151761 10.447840 8.987442 10.109504 45 H 1.085596 3.406025 2.134634 3.876695 3.391099 46 H 3.395080 1.084923 3.876588 2.151520 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254304 3.315312 0.000000 34 H 9.860550 2.586412 1.779276 0.000000 35 H 8.209491 3.061822 4.262399 4.716025 0.000000 36 H 9.948454 2.505692 4.735634 4.530748 1.776280 37 H 9.061024 2.487798 4.900107 4.856848 1.774644 38 H 8.572996 4.032778 2.551112 3.470921 3.471070 39 H 10.371389 4.285233 4.506256 4.628190 3.475857 40 H 13.875748 4.519557 6.127139 4.669932 6.483467 41 H 12.857394 5.783723 6.574139 6.173511 5.530223 42 H 11.839556 4.719926 3.649180 2.548088 6.703192 43 H 6.631086 5.175625 4.582821 5.225082 5.926550 44 H 11.093447 6.855922 4.776514 5.183205 7.044357 45 H 4.584413 6.847272 5.922283 7.009773 6.633267 46 H 4.601479 5.550372 4.326287 5.843788 3.811804 47 H 2.671109 8.960845 7.679345 9.041093 8.128081 48 H 2.673001 8.033473 6.550615 8.193931 6.060859 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812841 0.000000 39 H 3.090798 4.641432 2.413451 0.000000 40 H 5.004394 6.210149 6.009138 4.953679 0.000000 41 H 4.483352 6.254671 4.749606 2.504938 4.301250 42 H 6.199530 7.012993 4.499666 5.237221 4.204082 43 H 6.850910 5.680140 6.555624 8.257515 9.355005 44 H 7.085540 8.241591 3.658947 4.495535 6.698027 45 H 7.966132 6.713246 7.401895 9.220411 11.195454 46 H 5.504503 4.984696 4.192060 5.839701 9.393566 47 H 9.695143 8.521293 8.735858 10.632252 13.276072 48 H 7.813727 7.251183 6.270329 7.896639 11.817905 41 42 43 44 45 41 H 0.000000 42 H 6.003679 0.000000 43 H 10.426752 7.554464 0.000000 44 H 5.441007 4.163721 9.271371 0.000000 45 H 11.588568 9.308078 2.291577 10.231751 0.000000 46 H 8.328999 7.866787 4.771071 7.348384 4.296628 47 H 13.103847 11.201918 4.726098 11.404356 2.462560 48 H 10.348264 10.060791 6.330357 8.927284 4.962018 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488693 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864659 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3653235994 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3109796560 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1332 231. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000315 -0.000000797 -0.000000714 2 9 0.000000249 -0.000000279 0.000000255 3 9 -0.000000145 0.000000919 0.000000919 4 8 -0.000000085 0.000000427 0.000000210 5 7 0.000000632 -0.000000187 0.000000528 6 7 0.000000226 -0.000000069 -0.000000500 7 7 -0.000000046 0.000000276 0.000001318 8 7 0.000000307 0.000000467 0.000001366 9 7 0.000000018 -0.000000052 -0.000001205 10 6 0.000000104 0.000000157 0.000000230 11 6 -0.000000081 0.000000067 -0.000000268 12 6 0.000000228 -0.000000114 0.000000521 13 6 0.000000007 0.000000319 0.000000525 14 6 -0.000000277 0.000000231 -0.000000601 15 6 -0.000000286 -0.000000456 -0.000000284 16 6 -0.000000235 0.000000053 0.000000553 17 6 -0.000000359 0.000000764 0.000000344 18 6 0.000000435 -0.000000463 -0.000000553 19 6 0.000000067 0.000000338 0.000000533 20 6 -0.000000521 0.000000897 0.000000705 21 6 0.000000421 -0.000000248 0.000001307 22 6 0.000000377 -0.000000833 -0.000001020 23 6 -0.000000293 0.000000700 0.000000748 24 6 -0.000000173 -0.000000459 -0.000000922 25 6 0.000000204 0.000000097 0.000001591 26 6 -0.000000143 -0.000000735 -0.000001017 27 6 -0.000000055 -0.000000166 -0.000000460 28 6 0.000000194 -0.000000724 -0.000000811 29 6 -0.000000542 -0.000000026 -0.000000797 30 6 -0.000000114 -0.000000232 -0.000001078 31 6 -0.000000129 -0.000000203 -0.000000996 32 1 0.000000036 -0.000000195 -0.000000329 33 1 0.000000243 -0.000000373 0.000000377 34 1 0.000000356 -0.000000470 0.000000403 35 1 -0.000000400 0.000000480 -0.000000604 36 1 -0.000000429 0.000000498 -0.000000490 37 1 -0.000000342 0.000000179 -0.000000920 38 1 -0.000000163 0.000000430 0.000000494 39 1 -0.000000344 0.000000933 0.000000421 40 1 0.000000096 0.000000150 0.000000590 41 1 -0.000000494 0.000001260 0.000000770 42 1 0.000000416 -0.000000488 0.000001383 43 1 0.000000398 -0.000001201 -0.000000860 44 1 0.000000139 0.000000488 0.000001766 45 1 0.000000339 -0.000000970 -0.000001092 46 1 -0.000000121 0.000000163 -0.000000462 47 1 0.000000252 -0.000000857 -0.000001226 48 1 -0.000000286 0.000000303 -0.000000648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001766 RMS 0.000000599 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 0.000000076 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 16 106 DE= -3.64D-12 DEPred=-1.53D-11 R= 2.37D-01 Trust test= 2.37D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00125 0.00331 0.00369 0.00484 0.00543 Eigenvalues --- 0.00842 0.01002 0.01333 0.01429 0.01523 Eigenvalues --- 0.01813 0.01865 0.01918 0.02050 0.02061 Eigenvalues --- 0.02122 0.02132 0.02160 0.02164 0.02173 Eigenvalues --- 0.02178 0.02196 0.02201 0.02214 0.02223 Eigenvalues --- 0.02242 0.02244 0.02255 0.02265 0.02444 Eigenvalues --- 0.02482 0.02507 0.02686 0.02818 0.04002 Eigenvalues --- 0.04788 0.05000 0.05087 0.05506 0.05650 Eigenvalues --- 0.05689 0.05702 0.05981 0.06601 0.06727 Eigenvalues --- 0.07461 0.08021 0.08340 0.09212 0.12522 Eigenvalues --- 0.14629 0.15241 0.15849 0.15950 0.16000 Eigenvalues --- 0.16002 0.16005 0.16006 0.16006 0.16019 Eigenvalues --- 0.16031 0.16093 0.16251 0.16645 0.17082 Eigenvalues --- 0.17432 0.19590 0.20427 0.21853 0.22253 Eigenvalues --- 0.22721 0.22847 0.23397 0.23907 0.24100 Eigenvalues --- 0.24601 0.24745 0.24838 0.24997 0.25060 Eigenvalues --- 0.25189 0.25729 0.25870 0.26490 0.27394 Eigenvalues --- 0.28277 0.29074 0.29601 0.31771 0.32038 Eigenvalues --- 0.32895 0.33545 0.34229 0.34443 0.34462 Eigenvalues --- 0.34483 0.34635 0.34787 0.35079 0.35331 Eigenvalues --- 0.35349 0.35375 0.35445 0.35485 0.35549 Eigenvalues --- 0.35697 0.35901 0.35995 0.36208 0.36273 Eigenvalues --- 0.37272 0.41157 0.42129 0.42369 0.42838 Eigenvalues --- 0.42979 0.44828 0.45021 0.45420 0.46038 Eigenvalues --- 0.46503 0.46659 0.47051 0.47473 0.47885 Eigenvalues --- 0.48695 0.49225 0.49738 0.50300 0.52698 Eigenvalues --- 0.52960 0.54067 0.55233 0.56366 0.60746 Eigenvalues --- 0.64575 0.66170 1.26323 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-5.90779330D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.39549 0.60451 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 -0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 0.00000 -0.00000 0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 -0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 -0.00000 0.00000 -0.00000 2.53439 R5 2.65942 0.00000 -0.00000 0.00000 -0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 -0.00000 -0.00000 0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 -0.00000 0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 -0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 -0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 -0.00000 -0.00000 0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 -0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 -0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 -0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 -0.00000 -0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 -0.00000 -0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 -0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 -0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 -0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 -0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 0.00000 2.59496 R33 2.77375 -0.00000 -0.00000 0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 0.00000 2.62466 R35 2.04808 -0.00000 -0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 -0.00000 -0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 -0.00000 -0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65149 -0.00000 -0.00000 0.00000 -0.00000 2.65149 R42 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 0.00000 -0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 0.00000 -0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 -0.00000 -0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 -0.00000 -0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 0.00000 0.00000 -0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 -0.00000 0.00000 2.05093 R49 2.64942 0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 0.00000 0.00000 -0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 -0.00000 -0.00000 -0.00000 -0.00000 1.86151 A3 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A4 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 -0.00000 -0.00000 0.00000 -0.00000 2.26832 A6 1.95702 0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 -0.00000 -0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 0.00000 -0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 0.00000 0.00000 -0.00000 0.00000 1.90030 A11 1.93689 -0.00000 0.00000 0.00000 0.00000 1.93689 A12 1.92264 -0.00000 -0.00000 -0.00000 -0.00000 1.92264 A13 1.90726 -0.00000 -0.00000 0.00000 0.00000 1.90726 A14 1.91757 0.00000 -0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.94453 -0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 -0.00000 -0.00000 0.00000 -0.00000 1.85756 A18 1.92505 0.00000 -0.00000 -0.00000 -0.00000 1.92505 A19 1.91038 -0.00000 -0.00000 -0.00000 -0.00000 1.91038 A20 1.88471 0.00000 -0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A23 1.88349 -0.00000 -0.00000 -0.00000 -0.00000 1.88349 A24 1.89623 -0.00000 -0.00000 0.00000 0.00000 1.89623 A25 1.95500 -0.00000 -0.00000 -0.00000 -0.00000 1.95500 A26 1.90749 -0.00000 -0.00000 0.00000 -0.00000 1.90749 A27 2.14424 0.00000 0.00000 -0.00000 -0.00000 2.14424 A28 2.10457 0.00000 0.00000 0.00000 0.00000 2.10457 A29 2.03435 -0.00000 -0.00000 -0.00000 -0.00000 2.03435 A30 1.91942 0.00000 0.00000 0.00000 0.00000 1.91942 A31 1.92874 0.00000 -0.00000 -0.00000 -0.00000 1.92874 A32 1.92369 -0.00000 -0.00000 -0.00000 -0.00000 1.92369 A33 1.89949 -0.00000 -0.00000 0.00000 -0.00000 1.89949 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89485 -0.00000 0.00000 -0.00000 -0.00000 1.89485 A36 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0.00000 -0.00000 1.92807 A55 2.14073 0.00000 0.00000 -0.00000 0.00000 2.14073 A56 2.21437 0.00000 0.00000 -0.00000 -0.00000 2.21437 A57 1.92199 0.00000 0.00000 -0.00000 0.00000 1.92199 A58 2.11025 -0.00000 -0.00000 0.00000 -0.00000 2.11025 A59 2.25087 -0.00000 0.00000 -0.00000 0.00000 2.25088 A60 2.06926 -0.00000 -0.00000 -0.00000 -0.00000 2.06926 A61 2.08615 -0.00000 0.00000 -0.00000 0.00000 2.08615 A62 2.12777 0.00000 -0.00000 0.00000 0.00000 2.12777 A63 2.12607 -0.00000 0.00000 -0.00000 0.00000 2.12607 A64 2.08080 0.00000 0.00000 -0.00000 0.00000 2.08080 A65 2.07631 0.00000 -0.00000 0.00000 -0.00000 2.07631 A66 2.00532 0.00000 0.00000 -0.00000 0.00000 2.00532 A67 2.12209 -0.00000 -0.00000 -0.00000 -0.00000 2.12209 A68 2.15574 -0.00000 0.00000 0.00000 0.00000 2.15574 A69 2.10797 0.00000 0.00000 -0.00000 0.00000 2.10797 A70 2.09860 0.00000 0.00000 0.00000 0.00000 2.09860 A71 2.07653 -0.00000 -0.00000 0.00000 -0.00000 2.07653 A72 2.10719 0.00000 0.00000 -0.00000 0.00000 2.10719 A73 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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 0.000022 0.000004 NO Predicted change in Energy=-2.266391D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664390 2.622771 2 9 0 -3.555853 -0.969128 1.768339 3 9 0 -6.961812 -0.892986 -1.449285 4 8 0 -0.770954 0.251590 -1.224665 5 7 0 -2.109161 1.983784 0.749139 6 7 0 1.548944 -1.080076 0.259551 7 7 0 -1.832916 2.689716 -0.368499 8 7 0 -3.694811 3.487536 0.625643 9 7 0 8.590530 0.980001 -1.725803 10 6 0 -1.492861 -0.226085 -0.115077 11 6 0 -0.877929 -1.596629 0.293745 12 6 0 -1.355128 0.789132 1.047526 13 6 0 -2.971501 -0.419450 -0.464913 14 6 0 -0.803468 -2.546284 -0.903092 15 6 0 0.481907 -1.425985 0.908981 16 6 0 -3.932427 -0.776906 0.480846 17 6 0 -3.422347 -0.231630 -1.772448 18 6 0 2.645810 -0.977208 1.082637 19 6 0 -5.275403 -0.941794 0.182409 20 6 0 -4.759811 -0.387375 -2.124194 21 6 0 -3.227283 2.461612 1.316805 22 6 0 2.399120 -1.256204 2.404362 23 6 0 -5.667104 -0.739846 -1.134729 24 6 0 3.931034 -0.573823 0.499593 25 6 0 -2.812042 3.580254 -0.395621 26 6 0 5.129831 -0.655485 1.223750 27 6 0 3.964123 -0.089716 -0.816936 28 6 0 6.329469 -0.255685 0.656725 29 6 0 5.158986 0.311305 -1.394555 30 6 0 6.349581 0.232048 -0.658454 31 6 0 7.584880 0.644225 -1.247510 32 1 0 -1.542632 -2.019849 1.054488 33 1 0 -0.300450 1.052196 1.158486 34 1 0 -1.726035 0.385130 1.988279 35 1 0 -0.126064 -2.143101 -1.657134 36 1 0 -1.792347 -2.676707 -1.350647 37 1 0 -0.432892 -3.524758 -0.586507 38 1 0 -0.969626 1.204759 -1.298567 39 1 0 -2.689633 0.037787 -2.525143 40 1 0 -5.988799 -1.215295 0.951094 41 1 0 -5.101277 -0.239688 -3.142956 42 1 0 -3.649757 2.040210 2.217956 43 1 0 3.081135 -1.233105 3.242842 44 1 0 -2.880756 4.322621 -1.178485 45 1 0 5.131368 -1.047049 2.236268 46 1 0 3.035141 -0.032080 -1.374366 47 1 0 7.254506 -0.322895 1.220354 48 1 0 5.179377 0.688122 -2.412226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443493 0.000000 3 F 8.753987 4.686091 0.000000 4 O 4.558926 4.266601 6.299780 0.000000 5 N 4.998838 3.442583 6.054510 2.947405 0.000000 6 N 2.562470 5.324256 8.682631 3.059110 4.796735 7 N 5.879787 4.574028 6.348970 2.793787 1.350469 8 N 7.090679 4.602925 5.845305 4.737502 2.188791 9 N 9.348451 12.788383 15.667159 9.403143 11.027978 10 C 3.819709 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367645 2.394352 3.813486 12 C 3.595586 2.907617 6.363842 2.406878 1.443882 13 C 4.992525 2.372978 4.137125 2.422793 2.827205 14 C 3.952138 4.147238 6.399759 2.816481 4.995620 15 C 1.750776 4.153399 7.826522 2.989375 4.285523 16 C 5.224042 1.355136 3.593891 3.736507 3.319291 17 C 6.226583 3.619240 3.615195 2.750174 3.604292 18 C 2.538183 6.239461 9.936001 4.302076 5.611457 19 C 6.539888 2.339395 2.347080 4.867657 4.348020 20 C 7.383137 4.115795 2.357955 4.138648 4.572131 21 C 5.877052 3.475892 5.731604 4.168551 1.341924 22 C 1.713894 5.995719 10.129638 5.049025 5.793262 23 C 7.492605 3.596909 1.341143 4.996330 4.860666 24 C 3.977811 7.603911 11.070415 5.075733 6.564113 25 C 7.021220 5.092431 6.191984 3.991661 2.086440 26 C 4.708228 8.708390 12.385853 6.452657 7.719715 27 C 4.964738 8.000441 10.973657 4.764838 6.605813 28 C 6.082118 9.973178 13.472178 7.362945 8.731222 29 C 6.284174 9.359050 12.180601 5.932673 7.760062 30 C 6.762409 10.268874 13.382238 7.143038 8.752155 31 C 8.187732 11.653935 14.629080 8.365085 9.987766 32 H 2.799489 2.380474 6.075047 3.308997 4.055030 33 H 3.259628 3.880118 7.413362 2.557685 2.075297 34 H 3.275451 2.287056 6.392479 3.354552 2.058628 35 H 4.394585 4.987538 6.952225 2.517431 5.172427 36 H 4.823997 3.969113 5.469439 3.103875 5.121490 37 H 3.893218 4.672197 7.092066 3.844780 5.910826 38 H 5.153868 4.562923 6.350554 0.976455 2.469518 39 H 6.420449 4.494241 4.502813 2.327720 3.852892 40 H 6.956524 2.578315 2.610068 5.840512 5.032542 41 H 8.336567 5.200119 2.599406 4.761606 5.389341 42 H 5.765104 3.044189 5.746477 4.830974 2.129329 43 H 2.451460 6.803929 11.090199 6.082888 6.595915 44 H 7.966712 6.094435 6.628040 4.585487 3.127499 45 H 4.442547 8.700163 12.643261 6.964333 7.988915 46 H 4.885518 7.361784 10.034233 3.819586 5.919192 47 H 6.788877 10.843513 14.476038 8.409290 9.655106 48 H 7.107343 9.824858 12.281515 6.083362 8.049581 6 7 8 9 10 6 N 0.000000 7 N 5.103210 0.000000 8 N 6.963768 2.256432 0.000000 9 N 7.600624 10.649583 12.757218 0.000000 10 C 3.181544 2.946482 4.380437 10.282210 0.000000 11 C 2.481472 4.441095 5.821831 10.018448 1.556813 12 C 3.542383 2.417774 3.596316 10.326853 1.549607 13 C 4.625548 3.312490 4.120319 11.714472 1.531715 14 C 3.005885 5.362952 6.863226 10.067707 2.545497 15 C 1.296140 4.891764 6.455071 8.858928 2.527481 16 C 5.494207 4.140870 4.273511 12.836685 2.570995 17 C 5.437151 3.609935 4.433652 12.073916 2.543586 18 C 1.375197 5.967505 7.768285 6.859861 4.373477 19 C 6.826183 5.034092 4.723737 14.127939 3.861135 20 C 6.779562 4.595396 4.869370 13.426095 3.838689 21 C 6.039345 2.199213 1.322424 12.292816 3.504600 22 C 2.313880 6.416322 7.924828 7.771257 4.749341 23 C 7.357385 5.200961 4.985941 14.373147 4.327580 24 C 2.447094 6.680374 8.640835 5.392370 5.469678 25 C 6.416083 1.323813 1.353091 11.770699 4.038212 26 C 3.732655 7.887045 9.767121 4.832299 6.770294 27 C 2.823602 6.444532 8.575373 4.834664 5.503624 28 C 4.867319 8.737906 10.700413 3.509381 7.860369 29 C 4.207661 7.456294 9.620777 3.511748 6.795065 30 C 5.060684 8.548536 10.636584 2.592396 7.874582 31 C 6.455771 9.677375 11.782383 1.163117 9.189409 32 H 3.327603 4.928403 5.928496 10.927492 2.141950 33 H 2.962250 2.713229 4.211471 9.347399 2.162824 34 H 3.982564 3.298021 3.918900 10.980882 2.202739 35 H 2.758506 5.284888 7.046353 9.259454 2.814431 36 H 4.038093 5.455709 6.747072 11.014372 2.760775 37 H 3.258827 6.373953 7.828262 10.149532 3.496716 38 H 3.740507 1.953303 4.042311 9.572337 1.929180 39 H 5.193233 3.523890 4.778975 11.347633 2.703758 40 H 7.570606 5.853358 5.242606 14.984723 4.725327 41 H 7.517229 5.192418 5.483857 13.818883 4.710510 42 H 6.371658 3.226844 2.152265 12.903562 3.902735 43 H 3.357239 7.251083 8.663003 7.742009 5.762911 44 H 7.132974 2.102480 2.148238 11.960897 4.873173 45 H 4.091732 8.321628 10.052761 5.636731 7.076950 46 H 2.444742 5.667268 7.853661 5.657752 4.703855 47 H 5.835230 9.704717 11.608643 3.487455 8.849247 48 H 4.841999 7.573338 9.788594 3.491752 7.115576 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529642 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851801 4.482293 17 C 3.550555 3.642472 1.395775 3.601657 4.884644 18 C 3.663709 4.373636 5.853220 4.278158 2.216762 19 C 4.447357 4.371851 2.449456 4.873490 5.823140 20 C 4.730511 4.799567 2.439733 4.669543 6.144467 21 C 4.799525 2.524810 3.397126 5.990146 5.388675 22 C 3.912754 4.485397 6.146257 4.781226 2.437355 23 C 5.070583 5.068841 2.795994 5.193441 6.515971 24 C 4.920836 5.486473 6.971305 5.317296 3.576347 25 C 5.569213 3.463472 4.003481 6.467330 6.133067 26 C 6.151734 6.646252 8.278821 6.580472 4.721858 27 C 5.191326 5.704649 6.952375 5.363960 4.109773 28 C 7.340059 7.765140 9.369788 7.652363 5.968854 29 C 6.552473 6.973217 8.216024 6.630098 5.495409 30 C 7.515826 7.910958 9.345827 7.677570 6.295675 31 C 8.889096 9.231031 10.638658 8.981222 7.706390 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741915 1.088946 2.866476 4.219519 3.052872 35 H 2.160986 4.174179 3.533960 1.090877 2.732916 36 H 2.169506 4.237268 2.696320 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709342 3.775491 3.728408 39 H 3.728232 3.887079 2.129099 3.586933 4.898418 40 H 5.167061 5.049547 3.426738 5.665438 6.474272 41 H 5.611495 5.714214 3.426394 5.367359 6.999817 42 H 4.961070 2.863639 3.702397 6.235241 5.549646 43 H 4.950102 5.346894 7.144500 5.831239 3.498585 44 H 6.419992 4.446146 4.796317 7.181422 6.979361 45 H 6.339328 6.845385 8.564272 6.879358 4.850028 46 H 4.532386 5.080789 6.087439 4.612834 3.698060 47 H 8.283568 8.682872 10.364394 8.624582 6.868905 48 H 7.016645 7.394582 8.453139 6.966584 6.129117 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785609 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418195 4.103058 6.809812 4.130959 4.722906 22 C 6.634616 7.237747 1.373191 7.995888 8.515456 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866106 7.703992 1.467808 9.219245 9.080188 25 C 4.583481 4.098608 7.262497 5.181813 4.745929 26 C 9.093469 9.071748 2.508740 10.461130 10.444407 27 C 8.031935 7.449368 2.476685 9.332393 8.826355 28 C 10.276630 10.049845 3.777743 11.634808 11.433415 29 C 9.346396 8.606791 3.756700 10.627019 9.970108 30 C 10.394022 9.846145 4.267507 11.714316 11.222775 31 C 11.732656 11.054490 5.696757 13.036372 12.418703 32 H 2.754104 3.837007 4.316357 3.981996 4.808246 33 H 4.122629 4.470439 3.578363 5.447832 5.721386 34 H 2.913906 4.171443 4.667888 4.197607 5.168462 35 H 4.574478 3.812152 4.068038 5.598459 4.977181 36 H 3.397581 2.968707 5.339139 4.182327 3.826913 37 H 4.575661 4.603041 4.330642 5.541916 5.561464 38 H 3.983905 2.881600 4.847937 5.033954 4.193096 39 H 3.353242 1.084438 6.520218 3.869965 2.151084 40 H 2.154526 3.869361 8.638892 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321686 4.597423 7.073043 3.959611 5.097024 43 H 7.551609 8.273534 2.218441 8.904090 9.539432 44 H 5.464849 4.624643 7.983971 5.941417 5.158418 45 H 9.236172 9.481601 2.741121 10.608030 10.829784 46 H 7.248696 6.472824 2.661148 8.503897 7.838990 47 H 11.220538 11.088751 4.656949 12.588049 12.471326 48 H 9.671667 8.674383 4.626699 10.894548 10.001356 21 22 23 24 25 21 C 0.000000 22 C 6.830912 0.000000 23 C 4.712969 8.823591 0.000000 24 C 7.818133 2.537824 9.737701 0.000000 25 C 2.087147 7.641168 5.230766 7.970373 0.000000 26 C 8.919995 3.035044 11.051848 1.402920 9.145337 27 C 7.923285 3.766523 9.658374 1.403105 7.717681 28 C 9.957455 4.416211 12.139254 2.424540 9.969408 29 C 9.072199 4.950325 10.880103 2.424688 8.673015 30 C 10.029403 5.215542 12.065328 2.799977 9.757813 31 C 11.259728 6.621172 13.324544 4.229256 10.837065 32 H 4.794826 4.235886 4.841729 5.688578 5.922446 33 H 3.252364 3.764120 6.105016 4.580779 3.887727 34 H 2.648849 4.459149 5.152744 5.927749 4.131731 35 H 6.298036 4.864041 5.739787 4.855322 6.446913 36 H 5.964618 5.803992 4.337257 6.372017 6.411039 37 H 6.875161 4.702332 5.954263 5.378799 7.495197 38 H 3.676528 5.578214 5.086711 5.514817 3.138914 39 H 4.574337 7.202072 3.376877 7.304541 4.135084 40 H 4.612956 8.512981 2.163377 9.950800 5.907852 41 H 5.540609 9.384136 2.145529 9.744868 5.232629 42 H 1.080804 6.891300 4.799885 8.200874 3.147107 43 H 7.560204 1.081076 9.794800 2.946591 8.434238 44 H 3.132076 8.475681 5.778773 8.555208 1.081067 45 H 9.111705 2.745393 11.316581 2.163512 9.562246 46 H 7.258020 4.022660 8.734267 2.146587 6.942367 47 H 10.845768 5.084065 13.141091 3.409975 10.917021 48 H 9.366048 5.891498 11.014410 3.410213 8.734638 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812628 6.127968 8.077157 7.506249 8.384047 33 H 5.692836 4.836615 6.776293 6.072263 6.942394 34 H 6.976409 6.361808 8.189922 7.671540 8.499659 35 H 6.175510 4.653166 7.112678 5.833078 6.969410 36 H 7.656984 6.333587 8.709466 7.566450 8.673580 37 H 6.515646 5.584474 7.613278 6.829159 7.753755 38 H 6.857548 5.123428 7.696288 6.194139 7.411255 39 H 8.699358 6.870712 9.568417 7.934346 9.231991 40 H 11.136052 10.171210 12.359095 11.493723 12.526814 41 H 11.131782 9.360253 12.045737 10.422739 11.726783 42 H 9.237770 8.468667 10.358259 9.676430 10.560774 43 H 2.933860 4.309154 4.265563 5.311132 5.296181 44 H 9.732511 8.151797 10.447828 8.987479 10.109517 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151520 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254314 3.315311 0.000000 34 H 9.860558 2.586412 1.779276 0.000000 35 H 8.209485 3.061822 4.262399 4.716025 0.000000 36 H 9.948448 2.505692 4.735634 4.530748 1.776280 37 H 9.061017 2.487798 4.900107 4.856847 1.774644 38 H 8.573004 4.032778 2.551114 3.470922 3.471071 39 H 10.371390 4.285234 4.506256 4.628190 3.475859 40 H 13.875750 4.519556 6.127139 4.669932 6.483467 41 H 12.857395 5.783724 6.574139 6.173510 5.530225 42 H 11.839566 4.719927 3.649179 2.548088 6.703195 43 H 6.631090 5.175624 4.582822 5.225083 5.926549 44 H 11.093462 6.855922 4.776515 5.183204 7.044359 45 H 4.584413 6.847279 5.922254 7.009751 6.633288 46 H 4.601479 5.550366 4.326334 5.843821 3.811769 47 H 2.671109 8.960849 7.679327 9.041080 8.128093 48 H 2.673001 8.033468 6.550652 8.193958 6.060832 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812841 0.000000 39 H 3.090800 4.641434 2.413449 0.000000 40 H 5.004393 6.210147 6.009137 4.953679 0.000000 41 H 4.483353 6.254672 4.749604 2.504938 4.301250 42 H 6.199533 7.012995 4.499668 5.237225 4.204089 43 H 6.850909 5.680139 6.555627 8.257516 9.355005 44 H 7.085540 8.241591 3.658948 4.495533 6.698026 45 H 7.966152 6.713278 7.401880 9.220410 11.195449 46 H 5.504476 4.984654 4.192097 5.839709 9.393575 47 H 9.695155 8.521312 8.735848 10.632250 13.276068 48 H 7.813703 7.251149 6.270358 7.896645 11.817913 41 42 43 44 45 41 H 0.000000 42 H 6.003684 0.000000 43 H 10.426752 7.554462 0.000000 44 H 5.441004 4.163721 9.271373 0.000000 45 H 11.588568 9.308043 2.291564 10.231717 0.000000 46 H 8.329004 7.866831 4.771079 7.348444 4.296628 47 H 13.103846 11.201894 4.726095 11.404332 2.462558 48 H 10.348267 10.060832 6.330365 8.927342 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864659 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3650180108 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3106740964 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3617 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 1332 231. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000318 -0.000000819 -0.000000587 2 9 0.000000231 -0.000000269 0.000000298 3 9 -0.000000281 0.000000901 0.000000888 4 8 -0.000000160 0.000000413 0.000000219 5 7 0.000000309 -0.000000073 0.000000855 6 7 0.000000046 -0.000000168 -0.000000533 7 7 0.000000112 0.000000223 0.000001132 8 7 0.000000351 0.000000128 0.000001579 9 7 -0.000000191 -0.000000122 -0.000001093 10 6 -0.000000003 0.000000127 0.000000181 11 6 -0.000000078 -0.000000015 -0.000000286 12 6 0.000000236 -0.000000184 0.000000477 13 6 -0.000000101 0.000000327 0.000000378 14 6 -0.000000313 0.000000294 -0.000000588 15 6 0.000000019 -0.000000332 -0.000000457 16 6 0.000000035 0.000000123 0.000000438 17 6 -0.000000295 0.000000738 0.000000510 18 6 0.000000128 -0.000000508 -0.000000676 19 6 -0.000000010 0.000000311 0.000000608 20 6 -0.000000356 0.000000934 0.000000678 21 6 0.000000418 -0.000000189 0.000001272 22 6 0.000000324 -0.000000866 -0.000000802 23 6 -0.000000242 0.000000721 0.000000698 24 6 0.000000004 -0.000000454 -0.000000786 25 6 0.000000211 0.000000267 0.000001517 26 6 0.000000130 -0.000000729 -0.000001019 27 6 -0.000000132 -0.000000074 -0.000000615 28 6 0.000000105 -0.000000683 -0.000001016 29 6 -0.000000284 0.000000027 -0.000000761 30 6 -0.000000123 -0.000000298 -0.000000903 31 6 -0.000000016 -0.000000152 -0.000001088 32 1 0.000000040 -0.000000204 -0.000000320 33 1 0.000000269 -0.000000340 0.000000371 34 1 0.000000360 -0.000000462 0.000000405 35 1 -0.000000406 0.000000477 -0.000000586 36 1 -0.000000404 0.000000502 -0.000000474 37 1 -0.000000334 0.000000177 -0.000000926 38 1 -0.000000123 0.000000419 0.000000513 39 1 -0.000000395 0.000000908 0.000000460 40 1 0.000000069 0.000000139 0.000000632 41 1 -0.000000513 0.000001255 0.000000776 42 1 0.000000499 -0.000000411 0.000001223 43 1 0.000000438 -0.000001177 -0.000000836 44 1 0.000000132 0.000000523 0.000001733 45 1 0.000000303 -0.000001022 -0.000001115 46 1 -0.000000206 0.000000173 -0.000000478 47 1 0.000000197 -0.000000882 -0.000001260 48 1 -0.000000316 0.000000325 -0.000000638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001733 RMS 0.000000589 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 0.000000017 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 16 107 DE= 1.55D-11 DEPred=-2.27D-11 R=-6.82D-01 Trust test=-6.82D-01 RLast= 7.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00153 0.00302 0.00367 0.00469 0.00545 Eigenvalues --- 0.00851 0.01006 0.01323 0.01422 0.01523 Eigenvalues --- 0.01814 0.01865 0.01918 0.02050 0.02061 Eigenvalues --- 0.02122 0.02132 0.02158 0.02164 0.02173 Eigenvalues --- 0.02178 0.02196 0.02201 0.02214 0.02223 Eigenvalues --- 0.02242 0.02244 0.02255 0.02264 0.02443 Eigenvalues --- 0.02476 0.02508 0.02679 0.02818 0.04008 Eigenvalues --- 0.04786 0.04995 0.05092 0.05497 0.05650 Eigenvalues --- 0.05686 0.05702 0.05965 0.06577 0.06732 Eigenvalues --- 0.07451 0.08037 0.08335 0.09217 0.12494 Eigenvalues --- 0.14617 0.15177 0.15839 0.15948 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16009 0.16017 Eigenvalues --- 0.16051 0.16097 0.16239 0.16634 0.17105 Eigenvalues --- 0.17412 0.19593 0.20439 0.21858 0.22247 Eigenvalues --- 0.22743 0.22816 0.23393 0.23908 0.24102 Eigenvalues --- 0.24568 0.24765 0.24835 0.24997 0.25065 Eigenvalues --- 0.25198 0.25707 0.25862 0.26498 0.27399 Eigenvalues --- 0.28276 0.29077 0.29600 0.31813 0.32151 Eigenvalues --- 0.32924 0.33578 0.34233 0.34444 0.34463 Eigenvalues --- 0.34483 0.34639 0.34735 0.35075 0.35337 Eigenvalues --- 0.35369 0.35375 0.35443 0.35483 0.35548 Eigenvalues --- 0.35698 0.35901 0.36012 0.36155 0.36287 Eigenvalues --- 0.37279 0.41195 0.42150 0.42371 0.42748 Eigenvalues --- 0.42971 0.44678 0.45120 0.45418 0.46032 Eigenvalues --- 0.46499 0.46673 0.47066 0.47474 0.47871 Eigenvalues --- 0.48619 0.49213 0.49840 0.50310 0.52641 Eigenvalues --- 0.52891 0.53875 0.55106 0.56355 0.60754 Eigenvalues --- 0.64545 0.66247 1.26330 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-2.21334538D-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= 1.53066625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 -0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 -0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 -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=-4.790949D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664390 2.622772 2 9 0 -3.555853 -0.969126 1.768340 3 9 0 -6.961812 -0.892988 -1.449284 4 8 0 -0.770954 0.251588 -1.224665 5 7 0 -2.109160 1.983785 0.749137 6 7 0 1.548943 -1.080076 0.259551 7 7 0 -1.832915 2.689716 -0.368503 8 7 0 -3.694810 3.487537 0.625638 9 7 0 8.590529 0.980005 -1.725802 10 6 0 -1.492861 -0.226085 -0.115077 11 6 0 -0.877929 -1.596629 0.293746 12 6 0 -1.355128 0.789133 1.047525 13 6 0 -2.971501 -0.419451 -0.464912 14 6 0 -0.803468 -2.546285 -0.903089 15 6 0 0.481907 -1.425984 0.908982 16 6 0 -3.932428 -0.776905 0.480847 17 6 0 -3.422347 -0.231633 -1.772448 18 6 0 2.645810 -0.977208 1.082637 19 6 0 -5.275403 -0.941794 0.182410 20 6 0 -4.759811 -0.387377 -2.124194 21 6 0 -3.227282 2.461614 1.316801 22 6 0 2.399121 -1.256204 2.404363 23 6 0 -5.667104 -0.739847 -1.134728 24 6 0 3.931034 -0.573823 0.499593 25 6 0 -2.812041 3.580254 -0.395625 26 6 0 5.129832 -0.655495 1.223746 27 6 0 3.964121 -0.089704 -0.816932 28 6 0 6.329470 -0.255695 0.656722 29 6 0 5.158983 0.311317 -1.394550 30 6 0 6.349581 0.232050 -0.658454 31 6 0 7.584880 0.644228 -1.247509 32 1 0 -1.542632 -2.019848 1.054490 33 1 0 -0.300450 1.052197 1.158485 34 1 0 -1.726035 0.385132 1.988278 35 1 0 -0.126064 -2.143103 -1.657132 36 1 0 -1.792348 -2.676709 -1.350644 37 1 0 -0.432893 -3.524759 -0.586504 38 1 0 -0.969626 1.204757 -1.298568 39 1 0 -2.689633 0.037784 -2.525143 40 1 0 -5.988799 -1.215294 0.951096 41 1 0 -5.101277 -0.239692 -3.142956 42 1 0 -3.649757 2.040213 2.217953 43 1 0 3.081136 -1.233104 3.242843 44 1 0 -2.880754 4.322620 -1.178490 45 1 0 5.131371 -1.047069 2.236261 46 1 0 3.035138 -0.032061 -1.374359 47 1 0 7.254509 -0.322913 1.220347 48 1 0 5.179373 0.688143 -2.412218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443494 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558926 4.266601 6.299780 0.000000 5 N 4.998839 3.442583 6.054511 2.947405 0.000000 6 N 2.562470 5.324256 8.682631 3.059110 4.796734 7 N 5.879788 4.574028 6.348971 2.793786 1.350469 8 N 7.090681 4.602925 5.845306 4.737501 2.188791 9 N 9.348450 12.788383 15.667159 9.403143 11.027976 10 C 3.819710 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120812 6.367645 2.394353 3.813486 12 C 3.595588 2.907617 6.363842 2.406878 1.443882 13 C 4.992525 2.372978 4.137125 2.422793 2.827205 14 C 3.952137 4.147238 6.399759 2.816481 4.995620 15 C 1.750776 4.153399 7.826522 2.989375 4.285523 16 C 5.224042 1.355136 3.593891 3.736507 3.319291 17 C 6.226584 3.619240 3.615195 2.750173 3.604292 18 C 2.538183 6.239462 9.936001 4.302077 5.611457 19 C 6.539889 2.339395 2.347080 4.867657 4.348020 20 C 7.383138 4.115795 2.357955 4.138648 4.572132 21 C 5.877054 3.475891 5.731605 4.168551 1.341924 22 C 1.713894 5.995720 10.129639 5.049025 5.793264 23 C 7.492605 3.596909 1.341143 4.996330 4.860667 24 C 3.977811 7.603911 11.070414 5.075733 6.564113 25 C 7.021221 5.092431 6.191985 3.991661 2.086440 26 C 4.708228 8.708391 12.385853 6.452658 7.719720 27 C 4.964738 8.000439 10.973656 4.764836 6.605806 28 C 6.082118 9.973179 13.472178 7.362946 8.731226 29 C 6.284173 9.359048 12.180600 5.932671 7.760055 30 C 6.762408 10.268874 13.382238 7.143038 8.752153 31 C 8.187731 11.653934 14.629080 8.365085 9.987764 32 H 2.799489 2.380474 6.075047 3.308997 4.055030 33 H 3.259629 3.880118 7.413362 2.557685 2.075297 34 H 3.275453 2.287056 6.392479 3.354552 2.058628 35 H 4.394584 4.987538 6.952225 2.517431 5.172427 36 H 4.823996 3.969113 5.469438 3.103875 5.121490 37 H 3.893217 4.672197 7.092065 3.844780 5.910826 38 H 5.153869 4.562923 6.350554 0.976455 2.469518 39 H 6.420449 4.494241 4.502813 2.327720 3.852892 40 H 6.956525 2.578315 2.610068 5.840512 5.032543 41 H 8.336567 5.200119 2.599406 4.761606 5.389341 42 H 5.765106 3.044189 5.746477 4.830974 2.129329 43 H 2.451460 6.803930 11.090199 6.082889 6.595917 44 H 7.966713 6.094435 6.628041 4.585487 3.127499 45 H 4.442547 8.700166 12.643261 6.964335 7.988924 46 H 4.885518 7.361780 10.034232 3.819581 5.919179 47 H 6.788877 10.843515 14.476038 8.409292 9.655113 48 H 7.107343 9.824855 12.281514 6.083359 8.049570 6 7 8 9 10 6 N 0.000000 7 N 5.103210 0.000000 8 N 6.963767 2.256432 0.000000 9 N 7.600624 10.649580 12.757215 0.000000 10 C 3.181544 2.946482 4.380437 10.282210 0.000000 11 C 2.481472 4.441095 5.821831 10.018448 1.556813 12 C 3.542382 2.417774 3.596316 10.326852 1.549607 13 C 4.625548 3.312490 4.120319 11.714472 1.531715 14 C 3.005885 5.362952 6.863226 10.067709 2.545497 15 C 1.296140 4.891764 6.455071 8.858929 2.527481 16 C 5.494207 4.140871 4.273511 12.836685 2.570995 17 C 5.437151 3.609935 4.433653 12.073915 2.543586 18 C 1.375197 5.967505 7.768285 6.859861 4.373477 19 C 6.826183 5.034093 4.723738 14.127938 3.861135 20 C 6.779562 4.595397 4.869370 13.426095 3.838689 21 C 6.039344 2.199213 1.322424 12.292814 3.504600 22 C 2.313880 6.416323 7.924830 7.771256 4.749341 23 C 7.357385 5.200962 4.985941 14.373147 4.327580 24 C 2.447093 6.680373 8.640835 5.392370 5.469678 25 C 6.416082 1.323813 1.353091 11.770695 4.038212 26 C 3.732654 7.887049 9.767126 4.832299 6.770296 27 C 2.823603 6.444524 8.575365 4.834664 5.503621 28 C 4.867318 8.737910 10.700418 3.509381 7.860370 29 C 4.207661 7.456286 9.620768 3.511748 6.795063 30 C 5.060684 8.548534 10.636581 2.592396 7.874581 31 C 6.455771 9.677373 11.782380 1.163117 9.189408 32 H 3.327603 4.928403 5.928496 10.927493 2.141950 33 H 2.962250 2.713229 4.211471 9.347397 2.162824 34 H 3.982564 3.298021 3.918900 10.980881 2.202739 35 H 2.758506 5.284888 7.046353 9.259455 2.814431 36 H 4.038093 5.455709 6.747072 11.014373 2.760775 37 H 3.258828 6.373953 7.828262 10.149534 3.496716 38 H 3.740507 1.953303 4.042311 9.572335 1.929180 39 H 5.193232 3.523891 4.778975 11.347633 2.703758 40 H 7.570606 5.853359 5.242607 14.984722 4.725327 41 H 7.517229 5.192419 5.483857 13.818883 4.710510 42 H 6.371658 3.226844 2.152265 12.903560 3.902735 43 H 3.357239 7.251084 8.663004 7.742008 5.762912 44 H 7.132973 2.102480 2.148238 11.960893 4.873173 45 H 4.091730 8.321637 10.052772 5.636732 7.076952 46 H 2.444744 5.667253 7.853646 5.657752 4.703850 47 H 5.835229 9.704723 11.608651 3.487455 8.849249 48 H 4.842000 7.573325 9.788580 3.491752 7.115573 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529642 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851801 4.482293 17 C 3.550555 3.642472 1.395775 3.601656 4.884644 18 C 3.663709 4.373637 5.853220 4.278158 2.216762 19 C 4.447357 4.371851 2.449456 4.873489 5.823140 20 C 4.730511 4.799567 2.439733 4.669543 6.144467 21 C 4.799525 2.524810 3.397126 5.990145 5.388676 22 C 3.912754 4.485398 6.146257 4.781226 2.437355 23 C 5.070583 5.068841 2.795994 5.193441 6.515971 24 C 4.920836 5.486473 6.971305 5.317296 3.576346 25 C 5.569213 3.463472 4.003481 6.467330 6.133067 26 C 6.151734 6.646256 8.278822 6.580469 4.721858 27 C 5.191326 5.704644 6.952373 5.363965 4.109773 28 C 7.340058 7.765143 9.369789 7.652361 5.968853 29 C 6.552474 6.973212 8.216022 6.630102 5.495409 30 C 7.515826 7.910957 9.345826 7.677571 6.295675 31 C 8.889096 9.231030 10.638658 8.981224 7.706391 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741915 1.088946 2.866476 4.219519 3.052873 35 H 2.160986 4.174179 3.533960 1.090877 2.732916 36 H 2.169506 4.237268 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709343 3.775491 3.728408 39 H 3.728232 3.887079 2.129099 3.586933 4.898418 40 H 5.167061 5.049547 3.426738 5.665438 6.474272 41 H 5.611494 5.714214 3.426394 5.367358 6.999817 42 H 4.961071 2.863639 3.702397 6.235241 5.549647 43 H 4.950102 5.346896 7.144501 5.831238 3.498585 44 H 6.419992 4.446146 4.796318 7.181422 6.979361 45 H 6.339327 6.845392 8.564273 6.879352 4.850027 46 H 4.532388 5.080779 6.087436 4.612842 3.698061 47 H 8.283567 8.682877 10.364396 8.624579 6.868904 48 H 7.016646 7.394574 8.453136 6.966591 6.129118 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785609 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418195 4.103058 6.809813 4.130960 4.722907 22 C 6.634617 7.237747 1.373191 7.995889 8.515456 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866106 7.703991 1.467808 9.219245 9.080188 25 C 4.583482 4.098608 7.262497 5.181813 4.745930 26 C 9.093470 9.071748 2.508740 10.461131 10.444407 27 C 8.031933 7.449367 2.476685 9.332392 8.826354 28 C 10.276631 10.049845 3.777742 11.634809 11.433416 29 C 9.346395 8.606790 3.756700 10.627018 9.970107 30 C 10.394022 9.846144 4.267507 11.714316 11.222774 31 C 11.732655 11.054490 5.696757 13.036372 12.418703 32 H 2.754105 3.837007 4.316357 3.981997 4.808246 33 H 4.122629 4.470439 3.578364 5.447832 5.721386 34 H 2.913906 4.171443 4.667889 4.197607 5.168462 35 H 4.574478 3.812151 4.068038 5.598459 4.977180 36 H 3.397581 2.968706 5.339139 4.182327 3.826912 37 H 4.575661 4.603040 4.330642 5.541916 5.561463 38 H 3.983905 2.881600 4.847937 5.033954 4.193096 39 H 3.353242 1.084438 6.520217 3.869965 2.151084 40 H 2.154526 3.869361 8.638892 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321685 4.597423 7.073043 3.959611 5.097024 43 H 7.551609 8.273534 2.218441 8.904091 9.539433 44 H 5.464849 4.624643 7.983971 5.941418 5.158419 45 H 9.236174 9.481602 2.741120 10.608031 10.829785 46 H 7.248693 6.472821 2.661148 8.503895 7.838988 47 H 11.220540 11.088752 4.656948 12.588050 12.471327 48 H 9.671665 8.674381 4.626699 10.894546 10.001354 21 22 23 24 25 21 C 0.000000 22 C 6.830913 0.000000 23 C 4.712969 8.823592 0.000000 24 C 7.818133 2.537824 9.737701 0.000000 25 C 2.087147 7.641169 5.230767 7.970372 0.000000 26 C 8.920000 3.035044 11.051848 1.402920 9.145342 27 C 7.923277 3.766522 9.658373 1.403105 7.717672 28 C 9.957459 4.416211 12.139254 2.424540 9.969412 29 C 9.072191 4.950324 10.880102 2.424688 8.673006 30 C 10.029401 5.215542 12.065327 2.799977 9.757810 31 C 11.259726 6.621171 13.324543 4.229256 10.837062 32 H 4.794826 4.235886 4.841729 5.688578 5.922446 33 H 3.252364 3.764121 6.105016 4.580779 3.887727 34 H 2.648849 4.459150 5.152744 5.927749 4.131731 35 H 6.298036 4.864041 5.739787 4.855322 6.446912 36 H 5.964618 5.803992 4.337256 6.372017 6.411039 37 H 6.875161 4.702332 5.954263 5.378800 7.495197 38 H 3.676528 5.578215 5.086711 5.514816 3.138914 39 H 4.574337 7.202072 3.376877 7.304541 4.135084 40 H 4.612956 8.512981 2.163377 9.950800 5.907852 41 H 5.540609 9.384136 2.145529 9.744868 5.232630 42 H 1.080805 6.891302 4.799884 8.200874 3.147107 43 H 7.560206 1.081076 9.794801 2.946590 8.434239 44 H 3.132076 8.475682 5.778774 8.555207 1.081067 45 H 9.111715 2.745394 11.316581 2.163512 9.562256 46 H 7.258007 4.022659 8.734265 2.146587 6.942351 47 H 10.845775 5.084065 13.141092 3.409975 10.917028 48 H 9.366037 5.891497 11.014409 3.410213 8.734624 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812627 6.127969 8.077157 7.506250 8.384047 33 H 5.692841 4.836608 6.776296 6.072257 6.942393 34 H 6.976412 6.361803 8.189925 7.671535 8.499658 35 H 6.175507 4.653170 7.112676 5.833083 6.969411 36 H 7.656982 6.333590 8.709464 7.566454 8.673581 37 H 6.515642 5.584481 7.613274 6.829165 7.753756 38 H 6.857551 5.123423 7.696291 6.194134 7.411254 39 H 8.699358 6.870711 9.568417 7.934345 9.231990 40 H 11.136053 10.171208 12.359095 11.493722 12.526813 41 H 11.131782 9.360252 12.045737 10.422738 11.726782 42 H 9.237775 8.468661 10.358263 9.676423 10.560773 43 H 2.933861 4.309153 4.265563 5.311130 5.296180 44 H 9.732516 8.151788 10.447832 8.987469 10.109514 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254313 3.315311 0.000000 34 H 9.860557 2.586412 1.779276 0.000000 35 H 8.209486 3.061822 4.262400 4.716025 0.000000 36 H 9.948450 2.505692 4.735634 4.530748 1.776280 37 H 9.061018 2.487798 4.900107 4.856847 1.774644 38 H 8.573003 4.032778 2.551114 3.470922 3.471071 39 H 10.371390 4.285234 4.506256 4.628190 3.475858 40 H 13.875750 4.519557 6.127139 4.669932 6.483466 41 H 12.857395 5.783723 6.574140 6.173510 5.530224 42 H 11.839564 4.719927 3.649179 2.548088 6.703195 43 H 6.631089 5.175624 4.582823 5.225084 5.926549 44 H 11.093459 6.855922 4.776515 5.183204 7.044358 45 H 4.584413 6.847277 5.922263 7.009758 6.633282 46 H 4.601479 5.550368 4.326322 5.843812 3.811779 47 H 2.671109 8.960848 7.679333 9.041085 8.128090 48 H 2.673002 8.033470 6.550643 8.193951 6.060839 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812841 0.000000 39 H 3.090799 4.641434 2.413449 0.000000 40 H 5.004392 6.210147 6.009137 4.953679 0.000000 41 H 4.483352 6.254672 4.749604 2.504938 4.301250 42 H 6.199533 7.012995 4.499668 5.237224 4.204089 43 H 6.850909 5.680138 6.555627 8.257516 9.355005 44 H 7.085540 8.241591 3.658947 4.495534 6.698027 45 H 7.966147 6.713269 7.401885 9.220410 11.195451 46 H 5.504484 4.984665 4.192088 5.839707 9.393573 47 H 9.695151 8.521307 8.735852 10.632250 13.276070 48 H 7.813709 7.251159 6.270351 7.896643 11.817910 41 42 43 44 45 41 H 0.000000 42 H 6.003684 0.000000 43 H 10.426752 7.554464 0.000000 44 H 5.441005 4.163721 9.271374 0.000000 45 H 11.588568 9.308054 2.291567 10.231727 0.000000 46 H 8.329003 7.866819 4.771077 7.348428 4.296628 47 H 13.103846 11.201902 4.726095 11.404339 2.462559 48 H 10.348266 10.060821 6.330363 8.927327 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3650141569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3106702403 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3197. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 1513 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3197. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3350 2945. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000320 -0.000000817 -0.000000605 2 9 0.000000236 -0.000000271 0.000000295 3 9 -0.000000265 0.000000903 0.000000894 4 8 -0.000000148 0.000000399 0.000000224 5 7 0.000000306 -0.000000061 0.000000859 6 7 0.000000009 -0.000000170 -0.000000547 7 7 0.000000146 0.000000230 0.000001118 8 7 0.000000366 0.000000119 0.000001613 9 7 -0.000000188 -0.000000125 -0.000001098 10 6 0.000000003 0.000000110 0.000000174 11 6 -0.000000083 0.000000008 -0.000000292 12 6 0.000000230 -0.000000205 0.000000482 13 6 -0.000000095 0.000000332 0.000000390 14 6 -0.000000301 0.000000289 -0.000000597 15 6 0.000000020 -0.000000342 -0.000000446 16 6 0.000000003 0.000000119 0.000000440 17 6 -0.000000295 0.000000739 0.000000501 18 6 0.000000137 -0.000000503 -0.000000692 19 6 0.000000006 0.000000311 0.000000608 20 6 -0.000000369 0.000000934 0.000000681 21 6 0.000000379 -0.000000179 0.000001271 22 6 0.000000329 -0.000000879 -0.000000761 23 6 -0.000000257 0.000000716 0.000000701 24 6 0.000000029 -0.000000442 -0.000000794 25 6 0.000000182 0.000000252 0.000001520 26 6 0.000000100 -0.000000725 -0.000001016 27 6 -0.000000121 -0.000000089 -0.000000607 28 6 0.000000112 -0.000000679 -0.000000984 29 6 -0.000000284 0.000000017 -0.000000776 30 6 -0.000000125 -0.000000286 -0.000000938 31 6 -0.000000039 -0.000000157 -0.000001070 32 1 0.000000036 -0.000000202 -0.000000320 33 1 0.000000278 -0.000000338 0.000000371 34 1 0.000000362 -0.000000463 0.000000404 35 1 -0.000000411 0.000000474 -0.000000581 36 1 -0.000000401 0.000000504 -0.000000470 37 1 -0.000000337 0.000000187 -0.000000925 38 1 -0.000000127 0.000000430 0.000000512 39 1 -0.000000392 0.000000911 0.000000459 40 1 0.000000073 0.000000140 0.000000624 41 1 -0.000000513 0.000001258 0.000000772 42 1 0.000000512 -0.000000398 0.000001202 43 1 0.000000436 -0.000001177 -0.000000832 44 1 0.000000136 0.000000526 0.000001729 45 1 0.000000307 -0.000001000 -0.000001115 46 1 -0.000000200 0.000000161 -0.000000485 47 1 0.000000206 -0.000000865 -0.000001254 48 1 -0.000000307 0.000000309 -0.000000637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001729 RMS 0.000000588 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 0.000000021 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 16 108 Trust test= 0.00D+00 RLast= 1.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00134 0.00321 0.00369 0.00479 0.00543 Eigenvalues --- 0.00848 0.01005 0.01331 0.01424 0.01523 Eigenvalues --- 0.01810 0.01864 0.01918 0.02049 0.02061 Eigenvalues --- 0.02122 0.02132 0.02158 0.02164 0.02173 Eigenvalues --- 0.02177 0.02196 0.02201 0.02215 0.02223 Eigenvalues --- 0.02242 0.02244 0.02255 0.02264 0.02444 Eigenvalues --- 0.02479 0.02507 0.02682 0.02818 0.04009 Eigenvalues --- 0.04787 0.05000 0.05097 0.05505 0.05650 Eigenvalues --- 0.05690 0.05701 0.05973 0.06594 0.06726 Eigenvalues --- 0.07447 0.08016 0.08338 0.09213 0.12510 Eigenvalues --- 0.14618 0.15206 0.15844 0.15950 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16006 0.16018 Eigenvalues --- 0.16040 0.16095 0.16245 0.16631 0.17103 Eigenvalues --- 0.17427 0.19586 0.20423 0.21855 0.22245 Eigenvalues --- 0.22740 0.22809 0.23397 0.23911 0.24095 Eigenvalues --- 0.24602 0.24754 0.24834 0.24997 0.25059 Eigenvalues --- 0.25197 0.25727 0.25877 0.26477 0.27387 Eigenvalues --- 0.28275 0.29085 0.29601 0.31725 0.32108 Eigenvalues --- 0.32923 0.33509 0.34231 0.34444 0.34462 Eigenvalues --- 0.34480 0.34638 0.34786 0.35063 0.35330 Eigenvalues --- 0.35355 0.35375 0.35445 0.35489 0.35548 Eigenvalues --- 0.35696 0.35902 0.36003 0.36155 0.36231 Eigenvalues --- 0.37277 0.41208 0.42148 0.42365 0.42796 Eigenvalues --- 0.42961 0.44692 0.45112 0.45423 0.46016 Eigenvalues --- 0.46499 0.46668 0.47039 0.47474 0.47865 Eigenvalues --- 0.48672 0.49196 0.49803 0.50305 0.52618 Eigenvalues --- 0.52894 0.53981 0.55182 0.56341 0.60638 Eigenvalues --- 0.64560 0.66256 1.26337 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-8.22037025D-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= 1.33718710D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 -0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 -0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59495 -0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 -0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 -0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 -0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 -0.00000 0.00000 -0.00000 -0.00000 1.86151 A3 2.09059 0.00000 0.00000 0.00000 0.00000 2.09060 A4 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 -0.00000 0.00000 -0.00000 -0.00000 2.26832 A6 1.95702 0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 -0.00000 0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 -0.00000 0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 0.00000 0.00000 -0.00000 -0.00000 1.90030 A11 1.93689 -0.00000 0.00000 0.00000 0.00000 1.93689 A12 1.92264 -0.00000 0.00000 -0.00000 -0.00000 1.92264 A13 1.90726 0.00000 0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.94453 -0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 -0.00000 0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 0.00000 0.00000 -0.00000 -0.00000 1.92505 A19 1.91038 -0.00000 0.00000 -0.00000 -0.00000 1.91038 A20 1.88470 0.00000 0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 -0.00000 0.00000 0.00000 0.00000 1.90272 A23 1.88349 -0.00000 0.00000 -0.00000 -0.00000 1.88349 A24 1.89623 -0.00000 0.00000 -0.00000 -0.00000 1.89623 A25 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90749 0.00000 0.00000 -0.00000 -0.00000 1.90749 A27 2.14424 0.00000 0.00000 -0.00000 -0.00000 2.14424 A28 2.10457 0.00000 0.00000 0.00000 0.00000 2.10457 A29 2.03435 -0.00000 0.00000 -0.00000 -0.00000 2.03435 A30 1.91942 0.00000 0.00000 0.00000 0.00000 1.91942 A31 1.92874 0.00000 0.00000 -0.00000 -0.00000 1.92874 A32 1.92369 -0.00000 0.00000 -0.00000 -0.00000 1.92369 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89706 A35 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A38 2.17768 0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 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0.00000 -0.00000 -0.00000 2.08999 A78 2.09068 -0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10278 0.00000 0.00000 0.00000 0.00000 2.10278 A80 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A81 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A82 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A83 2.09586 0.00000 0.00000 0.00000 0.00000 2.09586 A84 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 A85 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D1 0.00526 0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12107 0.00000 0.00000 0.00000 0.00000 -3.12107 D3 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D4 3.12494 -0.00000 0.00000 0.00001 0.00001 3.12494 D5 -2.84355 0.00000 0.00000 -0.00000 -0.00000 -2.84355 D6 -0.75946 -0.00000 0.00000 -0.00001 -0.00001 -0.75947 D7 1.35325 -0.00000 0.00000 -0.00000 -0.00000 1.35325 D8 3.00371 -0.00000 0.00000 -0.00000 -0.00000 3.00371 D9 0.01494 -0.00000 0.00000 -0.00000 -0.00000 0.01494 D10 -1.01661 -0.00000 0.00000 0.00000 0.00000 -1.01660 D11 1.06003 0.00000 0.00000 0.00000 0.00000 1.06004 D12 3.12999 -0.00000 0.00000 0.00000 0.00000 3.12999 D13 1.93670 0.00000 0.00000 0.00000 0.00000 1.93670 D14 -2.26985 0.00000 0.00000 -0.00000 -0.00000 -2.26985 D15 -0.19990 0.00000 0.00000 -0.00000 -0.00000 -0.19990 D16 -0.02238 -0.00000 0.00000 -0.00000 -0.00000 -0.02239 D17 3.12538 0.00000 0.00000 0.00000 0.00000 3.12538 D18 -2.99073 -0.00000 0.00000 0.00000 0.00000 -2.99073 D19 0.15703 -0.00000 0.00000 0.00000 0.00000 0.15704 D20 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D21 3.12163 -0.00000 0.00000 -0.00000 -0.00000 3.12162 D22 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D23 -3.12623 0.00000 0.00000 -0.00000 -0.00000 -3.12624 D24 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D25 3.13091 -0.00000 0.00000 -0.00000 -0.00000 3.13091 D26 0.01887 0.00000 0.00000 0.00000 0.00000 0.01887 D27 -3.12921 0.00000 0.00000 -0.00000 -0.00000 -3.12921 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13961 0.00000 0.00000 0.00000 0.00000 3.13961 D30 -0.91732 -0.00000 0.00000 -0.00000 -0.00000 -0.91732 D31 1.23694 0.00000 0.00000 -0.00000 -0.00000 1.23694 D32 -2.99583 -0.00000 0.00000 -0.00000 -0.00000 -2.99583 D33 -2.98712 -0.00000 0.00000 0.00000 0.00000 -2.98712 D34 -0.83285 0.00000 0.00000 0.00000 0.00000 -0.83285 D35 1.21756 -0.00000 0.00000 0.00000 0.00000 1.21756 D36 1.18781 0.00000 0.00000 -0.00000 -0.00000 1.18781 D37 -2.94111 0.00000 0.00000 0.00000 0.00000 -2.94111 D38 -0.89070 -0.00000 0.00000 -0.00000 -0.00000 -0.89070 D39 1.24339 0.00000 0.00000 0.00000 0.00000 1.24339 D40 -0.83723 -0.00000 0.00000 0.00000 0.00000 -0.83723 D41 -2.94613 0.00000 0.00000 0.00000 0.00000 -2.94613 D42 -2.98317 0.00000 0.00000 0.00000 0.00000 -2.98317 D43 1.21939 -0.00000 0.00000 0.00000 0.00000 1.21939 D44 -0.88951 0.00000 0.00000 0.00000 0.00000 -0.88950 D45 -0.88112 0.00000 0.00000 0.00000 0.00000 -0.88111 D46 -2.96174 -0.00000 0.00000 0.00000 0.00000 -2.96174 D47 1.21255 0.00000 0.00000 0.00000 0.00000 1.21255 D48 -3.04562 -0.00000 0.00000 0.00000 0.00000 -3.04562 D49 0.08833 -0.00000 0.00000 0.00000 0.00000 0.08833 D50 1.16823 -0.00000 0.00000 0.00000 0.00000 1.16823 D51 -1.98101 -0.00000 0.00000 0.00000 0.00000 -1.98101 D52 -0.94312 0.00000 0.00000 0.00000 0.00000 -0.94312 D53 2.19084 0.00000 0.00000 0.00000 0.00000 2.19084 D54 1.11654 -0.00000 0.00000 0.00000 0.00000 1.11654 D55 -0.98093 -0.00000 0.00000 0.00000 0.00000 -0.98093 D56 -3.07539 -0.00000 0.00000 0.00000 0.00000 -3.07538 D57 -1.04883 0.00000 0.00000 0.00000 0.00000 -1.04882 D58 3.13688 0.00000 0.00000 0.00000 0.00000 3.13688 D59 1.04243 0.00000 0.00000 0.00000 0.00000 1.04243 D60 -3.12007 -0.00000 0.00000 0.00000 0.00000 -3.12007 D61 1.06564 -0.00000 0.00000 0.00000 0.00000 1.06564 D62 -1.02881 -0.00000 0.00000 0.00000 0.00000 -1.02881 D63 1.88620 -0.00000 0.00000 -0.00000 -0.00000 1.88620 D64 -1.23837 -0.00000 0.00000 -0.00000 -0.00000 -1.23837 D65 -2.23458 -0.00000 0.00000 -0.00000 -0.00000 -2.23458 D66 0.92404 0.00000 0.00000 -0.00000 -0.00000 0.92404 D67 -0.14771 -0.00000 0.00000 -0.00000 -0.00000 -0.14772 D68 3.01090 0.00000 0.00000 -0.00000 -0.00000 3.01090 D69 -0.00382 -0.00000 0.00000 0.00000 0.00000 -0.00382 D70 3.12942 -0.00000 0.00000 0.00000 0.00000 3.12942 D71 -3.13806 -0.00000 0.00000 -0.00000 -0.00000 -3.13806 D72 -0.00482 -0.00000 0.00000 -0.00000 -0.00000 -0.00482 D73 -3.13185 0.00000 0.00000 -0.00000 -0.00000 -3.13185 D74 0.01679 -0.00000 0.00000 -0.00000 -0.00000 0.01679 D75 0.00257 0.00000 0.00000 0.00000 0.00000 0.00257 D76 -3.13198 -0.00000 0.00000 0.00000 0.00000 -3.13198 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D79 0.00318 -0.00000 0.00000 0.00000 0.00000 0.00318 D80 -3.13574 -0.00000 0.00000 0.00000 0.00000 -3.13574 D81 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D82 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D83 3.13550 0.00000 0.00000 0.00000 0.00000 3.13550 D84 -0.00688 0.00000 0.00000 -0.00000 -0.00000 -0.00688 D85 0.00364 0.00000 0.00000 -0.00000 -0.00000 0.00364 D86 -3.12485 -0.00000 0.00000 -0.00001 -0.00001 -3.12485 D87 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D88 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D89 -2.95859 -0.00000 0.00000 -0.00005 -0.00005 -2.95864 D90 0.18581 -0.00000 0.00000 -0.00005 -0.00005 0.18576 D91 0.20002 -0.00000 0.00000 -0.00005 -0.00005 0.19996 D92 -2.93877 -0.00000 0.00000 -0.00005 -0.00005 -2.93882 D93 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D94 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D95 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D98 -0.00291 -0.00000 0.00000 -0.00000 -0.00000 -0.00291 D99 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D100 3.13945 0.00000 0.00000 -0.00000 -0.00000 3.13945 D101 -3.12983 0.00000 0.00000 -0.00000 -0.00000 -3.12983 D102 0.02596 -0.00000 0.00000 -0.00001 -0.00001 0.02595 D103 0.00896 0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11844 -0.00000 0.00000 -0.00001 -0.00001 -3.11844 D105 3.13140 0.00000 0.00000 0.00000 0.00000 3.13140 D106 -0.00692 -0.00000 0.00000 0.00000 0.00000 -0.00692 D107 -0.00746 0.00000 0.00000 0.00000 0.00000 -0.00746 D108 3.13740 -0.00000 0.00000 0.00000 0.00000 3.13741 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13922 -0.00000 0.00000 -0.00000 -0.00000 -3.13922 D111 3.12324 0.00000 0.00000 0.00000 0.00000 3.12324 D112 -0.01164 0.00000 0.00000 0.00000 0.00000 -0.01164 D113 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13818 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D116 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00007 D117 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D119 3.13304 0.00000 0.00000 0.00000 0.00000 3.13304 D120 -0.00560 0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-8.220378D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664394 2.622766 2 9 0 -3.555853 -0.969135 1.768334 3 9 0 -6.961810 -0.892982 -1.449291 4 8 0 -0.770954 0.251601 -1.224661 5 7 0 -2.109165 1.983782 0.749152 6 7 0 1.548945 -1.080073 0.259548 7 7 0 -1.832924 2.689720 -0.368485 8 7 0 -3.694819 3.487530 0.625664 9 7 0 8.590535 0.979983 -1.725810 10 6 0 -1.492861 -0.226081 -0.115077 11 6 0 -0.877928 -1.596626 0.293738 12 6 0 -1.355129 0.789130 1.047532 13 6 0 -2.971501 -0.419446 -0.464915 14 6 0 -0.803465 -2.546276 -0.903102 15 6 0 0.481908 -1.425984 0.908976 16 6 0 -3.932427 -0.776907 0.480842 17 6 0 -3.422346 -0.231621 -1.772449 18 6 0 2.645811 -0.977207 1.082635 19 6 0 -5.275402 -0.941796 0.182404 20 6 0 -4.759810 -0.387365 -2.124197 21 6 0 -3.227287 2.461605 1.316821 22 6 0 2.399119 -1.256207 2.404360 23 6 0 -5.667103 -0.739842 -1.134734 24 6 0 3.931036 -0.573823 0.499592 25 6 0 -2.812054 3.580254 -0.395601 26 6 0 5.129826 -0.655441 1.223765 27 6 0 3.964132 -0.089762 -0.816954 28 6 0 6.329465 -0.255646 0.656739 29 6 0 5.158996 0.311254 -1.394574 30 6 0 6.349585 0.232039 -0.658458 31 6 0 7.584885 0.644211 -1.247515 32 1 0 -1.542632 -2.019850 1.054479 33 1 0 -0.300452 1.052195 1.158492 34 1 0 -1.726034 0.385123 1.988283 35 1 0 -0.126060 -2.143090 -1.657142 36 1 0 -1.792344 -2.676697 -1.350660 37 1 0 -0.432891 -3.524751 -0.586521 38 1 0 -0.969630 1.204769 -1.298561 39 1 0 -2.689632 0.037801 -2.525142 40 1 0 -5.988799 -1.215301 0.951087 41 1 0 -5.101275 -0.239675 -3.142959 42 1 0 -3.649759 2.040198 2.217972 43 1 0 3.081133 -1.233114 3.242841 44 1 0 -2.880771 4.322624 -1.178462 45 1 0 5.131358 -1.046965 2.236299 46 1 0 3.035156 -0.032158 -1.374396 47 1 0 7.254496 -0.322822 1.220381 48 1 0 5.179393 0.688034 -2.412258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443492 0.000000 3 F 8.753986 4.686091 0.000000 4 O 4.558924 4.266601 6.299780 0.000000 5 N 4.998834 3.442580 6.054510 2.947406 0.000000 6 N 2.562469 5.324257 8.682631 3.059112 4.796738 7 N 5.879785 4.574024 6.348965 2.793787 1.350469 8 N 7.090674 4.602919 5.845302 4.737503 2.188791 9 N 9.348453 12.788388 15.667160 9.403147 11.027993 10 C 3.819707 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367644 2.394352 3.813485 12 C 3.595583 2.907617 6.363843 2.406878 1.443882 13 C 4.992523 2.372978 4.137125 2.422793 2.827205 14 C 3.952139 4.147238 6.399759 2.816482 4.995620 15 C 1.750776 4.153399 7.826522 2.989375 4.285523 16 C 5.224040 1.355136 3.593890 3.736507 3.319289 17 C 6.226582 3.619240 3.615195 2.750174 3.604293 18 C 2.538183 6.239462 9.936001 4.302077 5.611458 19 C 6.539887 2.339395 2.347080 4.867657 4.348019 20 C 7.383136 4.115794 2.357955 4.138649 4.572132 21 C 5.877047 3.475887 5.731604 4.168552 1.341924 22 C 1.713894 5.995718 10.129637 5.049024 5.793261 23 C 7.492604 3.596909 1.341143 4.996331 4.860666 24 C 3.977812 7.603912 11.070415 5.075734 6.564118 25 C 7.021217 5.092424 6.191977 3.991662 2.086440 26 C 4.708228 8.708385 12.385851 6.452652 7.719698 27 C 4.964740 8.000450 10.973661 4.764850 6.605847 28 C 6.082119 9.973175 13.472177 7.362941 8.731211 29 C 6.284175 9.359059 12.180604 5.932683 7.760095 30 C 6.762410 10.268877 13.382239 7.143041 8.752166 31 C 8.187734 11.653939 14.629082 8.365089 9.987780 32 H 2.799489 2.380473 6.075047 3.308996 4.055029 33 H 3.259625 3.880118 7.413362 2.557684 2.075297 34 H 3.275446 2.287057 6.392481 3.354552 2.058627 35 H 4.394584 4.987538 6.952227 2.517433 5.172430 36 H 4.823998 3.969113 5.469438 3.103875 5.121489 37 H 3.893219 4.672196 7.092064 3.844781 5.910825 38 H 5.153868 4.562921 6.350551 0.976454 2.469520 39 H 6.420448 4.494241 4.502813 2.327721 3.852894 40 H 6.956523 2.578316 2.610068 5.840512 5.032541 41 H 8.336566 5.200119 2.599406 4.761606 5.389342 42 H 5.765097 3.044187 5.746481 4.830975 2.129329 43 H 2.451459 6.803928 11.090198 6.082888 6.595915 44 H 7.966709 6.094428 6.628030 4.585487 3.127499 45 H 4.442547 8.700154 12.643259 6.964323 7.988880 46 H 4.885520 7.361798 10.034239 3.819609 5.919249 47 H 6.788877 10.843506 14.476035 8.409283 9.655083 48 H 7.107346 9.824871 12.281520 6.083378 8.049631 6 7 8 9 10 6 N 0.000000 7 N 5.103215 0.000000 8 N 6.963771 2.256432 0.000000 9 N 7.600623 10.649603 12.757240 0.000000 10 C 3.181545 2.946481 4.380436 10.282214 0.000000 11 C 2.481473 4.441094 5.821829 10.018447 1.556813 12 C 3.542385 2.417774 3.596315 10.326863 1.549607 13 C 4.625549 3.312486 4.120317 11.714475 1.531716 14 C 3.005884 5.362951 6.863226 10.067701 2.545497 15 C 1.296140 4.891766 6.455070 8.858929 2.527482 16 C 5.494208 4.140866 4.273506 12.836688 2.570995 17 C 5.437152 3.609932 4.433652 12.073918 2.543586 18 C 1.375197 5.967509 7.768287 6.859862 4.373477 19 C 6.826184 5.034087 4.723732 14.127941 3.861135 20 C 6.779563 4.595393 4.869369 13.426096 3.838689 21 C 6.039347 2.199213 1.322424 12.292833 3.504600 22 C 2.313879 6.416323 7.924827 7.771260 4.749340 23 C 7.357386 5.200957 4.985937 14.373149 4.327580 24 C 2.447093 6.680382 8.640842 5.392371 5.469679 25 C 6.416088 1.323813 1.353091 11.770722 4.038211 26 C 3.732658 7.887030 9.767103 4.832300 6.770290 27 C 2.823598 6.444572 8.575413 4.834664 5.503634 28 C 4.867321 8.737898 10.700402 3.509382 7.860366 29 C 4.207657 7.456334 9.620818 3.511749 6.795075 30 C 5.060684 8.548552 10.636599 2.592396 7.874585 31 C 6.455771 9.677393 11.782402 1.163117 9.189412 32 H 3.327603 4.928401 5.928493 10.927492 2.141949 33 H 2.962252 2.713230 4.211472 9.347410 2.162824 34 H 3.982564 3.298021 3.918899 10.980890 2.202739 35 H 2.758504 5.284891 7.046355 9.259445 2.814433 36 H 4.038092 5.455707 6.747071 11.014364 2.760775 37 H 3.258827 6.373953 7.828260 10.149523 3.496716 38 H 3.740512 1.953304 4.042313 9.572348 1.929180 39 H 5.193233 3.523889 4.778977 11.347634 2.703759 40 H 7.570607 5.853353 5.242600 14.984726 4.725327 41 H 7.517230 5.192415 5.483857 13.818883 4.710510 42 H 6.371659 3.226844 2.152265 12.903576 3.902735 43 H 3.357239 7.251087 8.663003 7.742016 5.762911 44 H 7.132979 2.102480 2.148239 11.960924 4.873171 45 H 4.091738 8.321594 10.052720 5.636731 7.076941 46 H 2.444733 5.667335 7.853726 5.657752 4.703873 47 H 5.835233 9.704695 11.608617 3.487455 8.849241 48 H 4.841994 7.573398 9.788657 3.491753 7.115590 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851801 4.482293 17 C 3.550554 3.642473 1.395775 3.601656 4.884644 18 C 3.663710 4.373637 5.853221 4.278158 2.216762 19 C 4.447356 4.371852 2.449455 4.873489 5.823140 20 C 4.730510 4.799568 2.439733 4.669542 6.144466 21 C 4.799524 2.524810 3.397126 5.990145 5.388675 22 C 3.912754 4.485395 6.146256 4.781227 2.437354 23 C 5.070583 5.068841 2.795994 5.193441 6.515970 24 C 4.920836 5.486476 6.971306 5.317294 3.576347 25 C 5.569211 3.463471 4.003477 6.467329 6.133068 26 C 6.151738 6.646238 8.278818 6.580483 4.721861 27 C 5.191322 5.704674 6.952383 5.363941 4.109770 28 C 7.340061 7.765131 9.369786 7.652371 5.968856 29 C 6.552469 6.973240 8.216031 6.630080 5.495407 30 C 7.515825 7.910965 9.345829 7.677565 6.295675 31 C 8.889095 9.231041 10.638661 8.981217 7.706391 32 H 1.095297 2.815239 2.628976 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610693 34 H 2.741914 1.088946 2.866478 4.219519 3.052871 35 H 2.160986 4.174181 3.533962 1.090877 2.732915 36 H 2.169506 4.237268 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413611 2.709340 3.775491 3.728410 39 H 3.728231 3.887080 2.129099 3.586933 4.898418 40 H 5.167061 5.049548 3.426738 5.665438 6.474272 41 H 5.611494 5.714215 3.426394 5.367358 6.999816 42 H 4.961069 2.863638 3.702399 6.235241 5.549644 43 H 4.950101 5.346894 7.144500 5.831238 3.498584 44 H 6.419990 4.446145 4.796312 7.181420 6.979362 45 H 6.339336 6.845358 8.564266 6.879382 4.850034 46 H 4.532378 5.080832 6.087452 4.612799 3.698055 47 H 8.283572 8.682855 10.364389 8.624597 6.868908 48 H 7.016639 7.394617 8.453149 6.966556 6.129114 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418193 4.103060 6.809813 4.130958 4.722908 22 C 6.634616 7.237746 1.373191 7.995888 8.515455 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866107 7.703992 1.467808 9.219246 9.080189 25 C 4.583475 4.098604 7.262501 5.181805 4.745924 26 C 9.093466 9.071746 2.508741 10.461128 10.444405 27 C 8.031942 7.449373 2.476685 9.332399 8.826359 28 C 10.276628 10.049843 3.777743 11.634807 11.433414 29 C 9.346403 8.606796 3.756700 10.627025 9.970111 30 C 10.394025 9.846146 4.267508 11.714318 11.222776 31 C 11.732659 11.054492 5.696758 13.036375 12.418704 32 H 2.754104 3.837006 4.316358 3.981996 4.808245 33 H 4.122629 4.470439 3.578364 5.447832 5.721386 34 H 2.913908 4.171445 4.667887 4.197609 5.168464 35 H 4.574480 3.812153 4.068037 5.598461 4.977182 36 H 3.397582 2.968705 5.339139 4.182327 3.826912 37 H 4.575660 4.603040 4.330642 5.541915 5.561462 38 H 3.983903 2.881597 4.847940 5.033951 4.193093 39 H 3.353242 1.084438 6.520218 3.869964 2.151084 40 H 2.154526 3.869361 8.638893 1.083796 3.413687 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321686 4.597427 7.073041 3.959613 5.097029 43 H 7.551608 8.273534 2.218442 8.904089 9.539432 44 H 5.464841 4.624637 7.983975 5.941408 5.158411 45 H 9.236166 9.481598 2.741122 10.608025 10.829782 46 H 7.248708 6.472833 2.661148 8.503907 7.838996 47 H 11.220533 11.088747 4.656949 12.588045 12.471324 48 H 9.671678 8.674390 4.626699 10.894556 10.001361 21 22 23 24 25 21 C 0.000000 22 C 6.830909 0.000000 23 C 4.712969 8.823591 0.000000 24 C 7.818138 2.537825 9.737702 0.000000 25 C 2.087147 7.641169 5.230759 7.970381 0.000000 26 C 8.919976 3.035042 11.051846 1.402920 9.145322 27 C 7.923319 3.766526 9.658379 1.403105 7.717723 28 C 9.957443 4.416210 12.139252 2.424540 9.969398 29 C 9.072234 4.950328 10.880107 2.424689 8.673058 30 C 10.029415 5.215545 12.065329 2.799978 9.757831 31 C 11.259743 6.621174 13.324545 4.229257 10.837087 32 H 4.794823 4.235886 4.841729 5.688578 5.922442 33 H 3.252364 3.764119 6.105016 4.580783 3.887728 34 H 2.648849 4.459145 5.152747 5.927750 4.131731 35 H 6.298038 4.864040 5.739789 4.855319 6.446915 36 H 5.964618 5.803992 4.337256 6.372015 6.411036 37 H 6.875160 4.702333 5.954262 5.378798 7.495196 38 H 3.676530 5.578216 5.086708 5.514823 3.138915 39 H 4.574340 7.202071 3.376877 7.304542 4.135083 40 H 4.612954 8.512981 2.163377 9.950801 5.907844 41 H 5.540612 9.384135 2.145529 9.744868 5.232625 42 H 1.080805 6.891295 4.799889 8.200876 3.147107 43 H 7.560203 1.081076 9.794800 2.946593 8.434241 44 H 3.132076 8.475683 5.778764 8.555218 1.081067 45 H 9.111666 2.745388 11.316578 2.163513 9.562209 46 H 7.258078 4.022665 8.734275 2.146586 6.942436 47 H 10.845742 5.084063 13.141088 3.409975 10.916997 48 H 9.366102 5.891503 11.014417 3.410213 8.734705 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812632 6.127965 8.077160 7.506245 8.384047 33 H 5.692820 4.836645 6.776282 6.072291 6.942403 34 H 6.976394 6.361829 8.189912 7.671559 8.499665 35 H 6.175521 4.653143 7.112685 5.833057 6.969403 36 H 7.656995 6.333568 8.709472 7.566433 8.673574 37 H 6.515665 5.584448 7.613291 6.829135 7.753749 38 H 6.857541 5.123453 7.696285 6.194162 7.411265 39 H 8.699357 6.870717 9.568416 7.934350 9.231992 40 H 11.136050 10.171216 12.359093 11.493729 12.526817 41 H 11.131781 9.360255 12.045736 10.422741 11.726783 42 H 9.237750 8.468698 10.358245 9.676461 10.560784 43 H 2.933857 4.309162 4.265563 5.311140 5.296186 44 H 9.732496 8.151842 10.447820 8.987527 10.109537 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395079 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254324 3.315311 0.000000 34 H 9.860565 2.586411 1.779276 0.000000 35 H 8.209477 3.061822 4.262400 4.716026 0.000000 36 H 9.948442 2.505693 4.735633 4.530748 1.776280 37 H 9.061009 2.487797 4.900107 4.856846 1.774644 38 H 8.573014 4.032777 2.551115 3.470923 3.471073 39 H 10.371392 4.285233 4.506256 4.628192 3.475861 40 H 13.875753 4.519556 6.127140 4.669935 6.483468 41 H 12.857395 5.783723 6.574139 6.173513 5.530226 42 H 11.839578 4.719925 3.649178 2.548087 6.703197 43 H 6.631096 5.175623 4.582822 5.225080 5.926548 44 H 11.093486 6.855918 4.776516 5.183204 7.044360 45 H 4.584412 6.847287 5.922220 7.009723 6.633311 46 H 4.601479 5.550359 4.326387 5.843857 3.811727 47 H 2.671109 8.960853 7.679306 9.041061 8.128107 48 H 2.673002 8.033463 6.550693 8.193989 6.060800 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968041 4.812842 0.000000 39 H 3.090798 4.641433 2.413446 0.000000 40 H 5.004393 6.210146 6.009135 4.953679 0.000000 41 H 4.483351 6.254671 4.749601 2.504938 4.301250 42 H 6.199534 7.012993 4.499670 5.237229 4.204090 43 H 6.850909 5.680138 6.555630 8.257516 9.355004 44 H 7.085536 8.241589 3.658948 4.495530 6.698016 45 H 7.966175 6.713315 7.401864 9.220407 11.195445 46 H 5.504444 4.984606 4.192142 5.839718 9.393585 47 H 9.695168 8.521336 8.735838 10.632247 13.276065 48 H 7.813675 7.251111 6.270393 7.896651 11.817922 41 42 43 44 45 41 H 0.000000 42 H 6.003690 0.000000 43 H 10.426751 7.554457 0.000000 44 H 5.440998 4.163721 9.271377 0.000000 45 H 11.588567 9.308003 2.291550 10.231680 0.000000 46 H 8.329008 7.866883 4.771088 7.348517 4.296628 47 H 13.103844 11.201867 4.726091 11.404308 2.462557 48 H 10.348270 10.060880 6.330376 8.927415 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864661 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3649220567 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3105781450 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2756. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 3055 1941. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2756. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1461 484. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000318 -0.000000846 -0.000000577 2 9 0.000000212 -0.000000269 0.000000349 3 9 -0.000000314 0.000000898 0.000000854 4 8 -0.000000242 0.000000365 0.000000148 5 7 0.000000356 -0.000000088 0.000000765 6 7 -0.000000093 -0.000000276 -0.000000503 7 7 -0.000000116 0.000000125 0.000001287 8 7 0.000000226 0.000000201 0.000001414 9 7 -0.000000183 -0.000000131 -0.000001094 10 6 -0.000000037 0.000000226 0.000000283 11 6 0.000000112 -0.000000164 -0.000000301 12 6 0.000000248 -0.000000149 0.000000439 13 6 -0.000000045 0.000000284 0.000000456 14 6 -0.000000364 0.000000334 -0.000000522 15 6 -0.000000020 -0.000000246 -0.000000534 16 6 0.000000036 0.000000133 0.000000419 17 6 -0.000000301 0.000000766 0.000000409 18 6 0.000000305 -0.000000508 -0.000000578 19 6 -0.000000156 0.000000322 0.000000437 20 6 -0.000000446 0.000000932 0.000000646 21 6 0.000000639 -0.000000314 0.000001336 22 6 0.000000253 -0.000000857 -0.000000787 23 6 -0.000000090 0.000000703 0.000000917 24 6 -0.000000013 -0.000000408 -0.000000896 25 6 0.000000427 0.000000379 0.000001471 26 6 0.000000151 -0.000000743 -0.000001023 27 6 -0.000000038 -0.000000027 -0.000000600 28 6 0.000000118 -0.000000604 -0.000001261 29 6 -0.000000131 0.000000013 -0.000000633 30 6 -0.000000037 -0.000000255 -0.000000987 31 6 -0.000000380 -0.000000248 -0.000000927 32 1 0.000000038 -0.000000212 -0.000000309 33 1 0.000000223 -0.000000306 0.000000376 34 1 0.000000347 -0.000000481 0.000000398 35 1 -0.000000394 0.000000487 -0.000000601 36 1 -0.000000403 0.000000498 -0.000000470 37 1 -0.000000327 0.000000188 -0.000000961 38 1 -0.000000069 0.000000437 0.000000545 39 1 -0.000000374 0.000000909 0.000000450 40 1 0.000000132 0.000000144 0.000000653 41 1 -0.000000498 0.000001259 0.000000768 42 1 0.000000444 -0.000000416 0.000001261 43 1 0.000000472 -0.000001139 -0.000000857 44 1 0.000000071 0.000000563 0.000001740 45 1 0.000000315 -0.000001086 -0.000001089 46 1 -0.000000199 0.000000199 -0.000000502 47 1 0.000000178 -0.000000921 -0.000001226 48 1 -0.000000351 0.000000330 -0.000000581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001740 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000056 Search for a local minimum. Step number 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 16 109 DE= -1.59D-11 DEPred=-8.22D-12 R= 1.94D+00 Trust test= 1.94D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00170 0.00302 0.00367 0.00474 0.00541 Eigenvalues --- 0.00852 0.01007 0.01301 0.01426 0.01523 Eigenvalues --- 0.01810 0.01866 0.01917 0.02049 0.02061 Eigenvalues --- 0.02122 0.02132 0.02157 0.02164 0.02173 Eigenvalues --- 0.02177 0.02196 0.02201 0.02215 0.02223 Eigenvalues --- 0.02242 0.02244 0.02255 0.02264 0.02443 Eigenvalues --- 0.02475 0.02508 0.02694 0.02820 0.04010 Eigenvalues --- 0.04782 0.05000 0.05094 0.05485 0.05649 Eigenvalues --- 0.05683 0.05701 0.05960 0.06582 0.06714 Eigenvalues --- 0.07425 0.08009 0.08345 0.09210 0.12497 Eigenvalues --- 0.14598 0.15186 0.15830 0.15948 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16018 Eigenvalues --- 0.16040 0.16093 0.16247 0.16628 0.17092 Eigenvalues --- 0.17402 0.19592 0.20414 0.21845 0.22246 Eigenvalues --- 0.22715 0.22807 0.23381 0.23901 0.24080 Eigenvalues --- 0.24596 0.24747 0.24834 0.24996 0.25056 Eigenvalues --- 0.25192 0.25778 0.25860 0.26458 0.27382 Eigenvalues --- 0.28286 0.29060 0.29602 0.31690 0.32065 Eigenvalues --- 0.32914 0.33516 0.34232 0.34441 0.34458 Eigenvalues --- 0.34482 0.34640 0.34817 0.35067 0.35329 Eigenvalues --- 0.35351 0.35374 0.35446 0.35493 0.35548 Eigenvalues --- 0.35696 0.35902 0.35994 0.36161 0.36234 Eigenvalues --- 0.37289 0.41187 0.42143 0.42363 0.42789 Eigenvalues --- 0.42970 0.44807 0.45005 0.45426 0.46075 Eigenvalues --- 0.46491 0.46671 0.47020 0.47473 0.47861 Eigenvalues --- 0.48734 0.49163 0.49769 0.50301 0.52609 Eigenvalues --- 0.52880 0.54047 0.55251 0.56317 0.60603 Eigenvalues --- 0.64546 0.66186 1.26319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-5.41783643D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70454892D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 -0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 -0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 -0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 -0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 -0.00000 0.00000 -0.00000 -0.00000 2.09060 A4 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 -0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 -0.00000 0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 -0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 -0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 -0.00000 0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 -0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88471 A21 1.91835 -0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 -0.00000 0.00000 -0.00000 -0.00000 1.90272 A23 1.88349 0.00000 0.00000 0.00000 0.00000 1.88349 A24 1.89623 0.00000 0.00000 0.00000 0.00000 1.89623 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90749 -0.00000 0.00000 0.00000 0.00000 1.90749 A27 2.14424 0.00000 0.00000 0.00000 0.00000 2.14424 A28 2.10457 -0.00000 0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 -0.00000 0.00000 0.00000 0.00000 2.03435 A30 1.91942 -0.00000 0.00000 -0.00000 -0.00000 1.91942 A31 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A32 1.92369 0.00000 0.00000 0.00000 0.00000 1.92369 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89706 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89485 -0.00000 0.00000 -0.00000 -0.00000 1.89485 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A38 2.17768 -0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04553 -0.00000 0.00000 -0.00000 -0.00000 2.04553 A41 2.15577 0.00000 0.00000 -0.00000 -0.00000 2.15577 A42 2.13192 -0.00000 0.00000 -0.00000 -0.00000 2.13191 A43 2.05488 0.00000 0.00000 -0.00000 -0.00000 2.05488 A44 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637 A45 2.00160 -0.00000 0.00000 0.00000 0.00000 2.00160 A46 2.07282 -0.00000 0.00000 0.00000 0.00000 2.07282 A47 2.20865 0.00000 0.00000 -0.00000 -0.00000 2.20865 A48 2.04913 0.00000 0.00000 -0.00000 -0.00000 2.04913 A49 2.11211 -0.00000 0.00000 -0.00000 -0.00000 2.11211 A50 2.12194 0.00000 0.00000 0.00000 0.00000 2.12194 A51 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12322 -0.00000 0.00000 -0.00000 -0.00000 2.12322 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 1.92807 -0.00000 0.00000 -0.00000 -0.00000 1.92807 A55 2.14072 0.00000 0.00000 0.00000 0.00000 2.14073 A56 2.21437 -0.00000 0.00000 -0.00000 -0.00000 2.21437 A57 1.92199 0.00000 0.00000 -0.00000 -0.00000 1.92199 A58 2.11025 0.00000 0.00000 0.00000 0.00000 2.11025 A59 2.25088 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A60 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08615 -0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A63 2.12607 -0.00000 0.00000 -0.00000 -0.00000 2.12607 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.07631 -0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 -0.00000 0.00000 -0.00000 -0.00000 2.00532 A67 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A68 2.15574 -0.00000 0.00000 -0.00000 -0.00000 2.15574 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 0.00000 0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 -0.00000 0.00000 -0.00000 -0.00000 2.10427 A75 2.09013 -0.00000 0.00000 -0.00000 -0.00000 2.09013 A76 2.10304 -0.00000 0.00000 0.00000 0.00000 2.10304 A77 2.08999 0.00000 0.00000 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-0.00560 -0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00337 D122 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000338 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-3.404948D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748935 -1.664383 2.622777 2 9 0 -3.555854 -0.969121 1.768343 3 9 0 -6.961812 -0.892993 -1.449281 4 8 0 -0.770954 0.251582 -1.224666 5 7 0 -2.109159 1.983787 0.749128 6 7 0 1.548943 -1.080077 0.259554 7 7 0 -1.832911 2.689713 -0.368513 8 7 0 -3.694806 3.487541 0.625621 9 7 0 8.590525 0.980015 -1.725799 10 6 0 -1.492861 -0.226087 -0.115076 11 6 0 -0.877929 -1.596630 0.293752 12 6 0 -1.355128 0.789135 1.047522 13 6 0 -2.971501 -0.419454 -0.464911 14 6 0 -0.803469 -2.546290 -0.903080 15 6 0 0.481907 -1.425983 0.908987 16 6 0 -3.932428 -0.776905 0.480850 17 6 0 -3.422347 -0.231639 -1.772447 18 6 0 2.645810 -0.977208 1.082639 19 6 0 -5.275403 -0.941794 0.182413 20 6 0 -4.759811 -0.387385 -2.124193 21 6 0 -3.227281 2.461620 1.316789 22 6 0 2.399122 -1.256199 2.404365 23 6 0 -5.667104 -0.739851 -1.134726 24 6 0 3.931033 -0.573823 0.499594 25 6 0 -2.812036 3.580252 -0.395641 26 6 0 5.129837 -0.655533 1.223733 27 6 0 3.964113 -0.089667 -0.816918 28 6 0 6.329475 -0.255729 0.656709 29 6 0 5.158975 0.311358 -1.394535 30 6 0 6.349578 0.232055 -0.658452 31 6 0 7.584877 0.644235 -1.247506 32 1 0 -1.542633 -2.019846 1.054497 33 1 0 -0.300450 1.052198 1.158483 34 1 0 -1.726037 0.385139 1.988276 35 1 0 -0.126066 -2.143110 -1.657125 36 1 0 -1.792349 -2.676716 -1.350634 37 1 0 -0.432894 -3.524762 -0.586492 38 1 0 -0.969625 1.204751 -1.298572 39 1 0 -2.689632 0.037775 -2.525143 40 1 0 -5.988799 -1.215292 0.951100 41 1 0 -5.101277 -0.239703 -3.142955 42 1 0 -3.649758 2.040222 2.217942 43 1 0 3.081138 -1.233093 3.242844 44 1 0 -2.880747 4.322616 -1.178508 45 1 0 5.131380 -1.047140 2.236235 46 1 0 3.035126 -0.031997 -1.374335 47 1 0 7.254518 -0.322977 1.220324 48 1 0 5.179361 0.688213 -2.412192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443496 0.000000 3 F 8.753989 4.686091 0.000000 4 O 4.558926 4.266601 6.299780 0.000000 5 N 4.998841 3.442585 6.054511 2.947404 0.000000 6 N 2.562470 5.324256 8.682630 3.059109 4.796734 7 N 5.879788 4.574031 6.348974 2.793785 1.350469 8 N 7.090683 4.602929 5.845308 4.737500 2.188791 9 N 9.348449 12.788381 15.667157 9.403140 11.027967 10 C 3.819710 2.890555 5.668712 1.407305 2.451574 11 C 2.841767 3.120812 6.367645 2.394353 3.813486 12 C 3.595589 2.907618 6.363842 2.406878 1.443882 13 C 4.992526 2.372978 4.137125 2.422793 2.827205 14 C 3.952137 4.147238 6.399758 2.816481 4.995619 15 C 1.750776 4.153399 7.826522 2.989374 4.285523 16 C 5.224043 1.355136 3.593890 3.736507 3.319293 17 C 6.226584 3.619240 3.615195 2.750173 3.604292 18 C 2.538183 6.239462 9.936001 4.302076 5.611457 19 C 6.539890 2.339395 2.347080 4.867657 4.348022 20 C 7.383139 4.115795 2.357955 4.138648 4.572132 21 C 5.877057 3.475895 5.731605 4.168550 1.341924 22 C 1.713894 5.995721 10.129639 5.049025 5.793265 23 C 7.492606 3.596909 1.341143 4.996330 4.860667 24 C 3.977811 7.603911 11.070414 5.075731 6.564111 25 C 7.021223 5.092435 6.191989 3.991659 2.086440 26 C 4.708228 8.708396 12.385854 6.452662 7.719736 27 C 4.964736 8.000432 10.973653 4.764826 6.605781 28 C 6.082118 9.973183 13.472179 7.362950 8.731238 29 C 6.284171 9.359042 12.180597 5.932663 7.760031 30 C 6.762407 10.268872 13.382236 7.143036 8.752147 31 C 8.187730 11.653933 14.629079 8.365083 9.987757 32 H 2.799489 2.380474 6.075048 3.308997 4.055031 33 H 3.259630 3.880118 7.413362 2.557686 2.075297 34 H 3.275457 2.287055 6.392477 3.354552 2.058627 35 H 4.394584 4.987537 6.952223 2.517429 5.172426 36 H 4.823996 3.969111 5.469437 3.103876 5.121490 37 H 3.893217 4.672197 7.092065 3.844779 5.910826 38 H 5.153869 4.562923 6.350555 0.976455 2.469516 39 H 6.420450 4.494241 4.502813 2.327720 3.852891 40 H 6.956526 2.578315 2.610069 5.840512 5.032544 41 H 8.336568 5.200119 2.599406 4.761606 5.389340 42 H 5.765110 3.044192 5.746475 4.830973 2.129330 43 H 2.451461 6.803932 11.090200 6.082887 6.595917 44 H 7.966714 6.094439 6.628046 4.585485 3.127499 45 H 4.442548 8.700175 12.643262 6.964342 7.988955 46 H 4.885516 7.361769 10.034227 3.819563 5.919134 47 H 6.788877 10.843522 14.476040 8.409298 9.655135 48 H 7.107341 9.824846 12.281509 6.083346 8.049532 6 7 8 9 10 6 N 0.000000 7 N 5.103208 0.000000 8 N 6.963766 2.256432 0.000000 9 N 7.600624 10.649569 12.757203 0.000000 10 C 3.181543 2.946482 4.380437 10.282207 0.000000 11 C 2.481472 4.441095 5.821831 10.018449 1.556813 12 C 3.542383 2.417774 3.596316 10.326847 1.549607 13 C 4.625547 3.312492 4.120320 11.714470 1.531715 14 C 3.005885 5.362951 6.863226 10.067712 2.545497 15 C 1.296140 4.891763 6.455071 8.858929 2.527481 16 C 5.494207 4.140873 4.273514 12.836682 2.570995 17 C 5.437150 3.609936 4.433652 12.073913 2.543586 18 C 1.375197 5.967504 7.768285 6.859860 4.373477 19 C 6.826183 5.034096 4.723741 14.127936 3.861135 20 C 6.779561 4.595399 4.869370 13.426093 3.838689 21 C 6.039344 2.199213 1.322424 12.292804 3.504600 22 C 2.313880 6.416322 7.924832 7.771254 4.749342 23 C 7.357384 5.200964 4.985943 14.373145 4.327580 24 C 2.447093 6.680369 8.640832 5.392370 5.469677 25 C 6.416080 1.323813 1.353091 11.770682 4.038212 26 C 3.732651 7.887064 9.767145 4.832299 6.770300 27 C 2.823606 6.444495 8.575336 4.834664 5.503613 28 C 4.867316 8.737921 10.700432 3.509382 7.860373 29 C 4.207664 7.456257 9.620739 3.511748 6.795056 30 C 5.060684 8.548525 10.636573 2.592396 7.874580 31 C 6.455772 9.677363 11.782370 1.163117 9.189406 32 H 3.327603 4.928404 5.928498 10.927493 2.141950 33 H 2.962250 2.713229 4.211471 9.347392 2.162824 34 H 3.982566 3.298021 3.918900 10.980878 2.202739 35 H 2.758506 5.284886 7.046351 9.259460 2.814431 36 H 4.038093 5.455710 6.747072 11.014377 2.760775 37 H 3.258827 6.373953 7.828262 10.149538 3.496716 38 H 3.740505 1.953301 4.042309 9.572330 1.929180 39 H 5.193231 3.523890 4.778972 11.347631 2.703758 40 H 7.570606 5.853362 5.242611 14.984720 4.725327 41 H 7.517228 5.192420 5.483856 13.818881 4.710510 42 H 6.371660 3.226844 2.152265 12.903553 3.902734 43 H 3.357239 7.251082 8.663005 7.742004 5.762912 44 H 7.132971 2.102480 2.148238 11.960877 4.873173 45 H 4.091724 8.321667 10.052809 5.636733 7.076960 46 H 2.444751 5.667201 7.853595 5.657752 4.703836 47 H 5.835226 9.704745 11.608678 3.487455 8.849255 48 H 4.842005 7.573281 9.788533 3.491751 7.115562 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529642 3.903106 3.068515 0.000000 15 C 1.502261 2.881083 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482293 17 C 3.550555 3.642472 1.395775 3.601656 4.884644 18 C 3.663709 4.373638 5.853220 4.278157 2.216762 19 C 4.447357 4.371851 2.449456 4.873489 5.823140 20 C 4.730511 4.799567 2.439733 4.669542 6.144467 21 C 4.799526 2.524810 3.397126 5.990145 5.388677 22 C 3.912754 4.485400 6.146258 4.781226 2.437355 23 C 5.070583 5.068840 2.795994 5.193440 6.515970 24 C 4.920836 5.486473 6.971304 5.317296 3.576346 25 C 5.569214 3.463472 4.003483 6.467330 6.133067 26 C 6.151730 6.646269 8.278824 6.580458 4.721855 27 C 5.191329 5.704626 6.952368 5.363979 4.109775 28 C 7.340056 7.765153 9.369791 7.652353 5.968852 29 C 6.552476 6.973196 8.216017 6.630115 5.495411 30 C 7.515826 7.910954 9.345825 7.677574 6.295675 31 C 8.889097 9.231026 10.638656 8.981227 7.706391 32 H 1.095297 2.815241 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741916 1.088946 2.866475 4.219520 3.052875 35 H 2.160986 4.174179 3.533959 1.090877 2.732916 36 H 2.169506 4.237268 2.696319 1.093251 3.441287 37 H 2.165775 4.704278 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709343 3.775491 3.728408 39 H 3.728232 3.887079 2.129099 3.586933 4.898418 40 H 5.167060 5.049547 3.426737 5.665437 6.474272 41 H 5.611495 5.714214 3.426394 5.367358 6.999817 42 H 4.961072 2.863639 3.702396 6.235241 5.549649 43 H 4.950102 5.346896 7.144501 5.831239 3.498585 44 H 6.419992 4.446146 4.796320 7.181421 6.979360 45 H 6.339320 6.845417 8.564278 6.879331 4.850022 46 H 4.532394 5.080746 6.087425 4.612870 3.698065 47 H 8.283563 8.682895 10.364400 8.624565 6.868902 48 H 7.016651 7.394549 8.453128 6.966612 6.129121 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747586 0.000000 19 C 1.385581 2.785609 7.972282 0.000000 20 C 2.760894 1.391686 8.091655 2.427681 0.000000 21 C 3.418197 4.103057 6.809814 4.130961 4.722905 22 C 6.634618 7.237748 1.373191 7.995890 8.515456 23 C 2.370772 2.388284 8.606834 1.388908 1.387969 24 C 7.866105 7.703990 1.467808 9.219245 9.080187 25 C 4.583485 4.098609 7.262495 5.181817 4.745932 26 C 9.093473 9.071750 2.508739 10.461134 10.444408 27 C 8.031927 7.449362 2.476685 9.332387 8.826350 28 C 10.276634 10.049847 3.777742 11.634811 11.433417 29 C 9.346389 8.606786 3.756699 10.627013 9.970104 30 C 10.394020 9.846143 4.267506 11.714315 11.222773 31 C 11.732654 11.054488 5.696757 13.036371 12.418701 32 H 2.754105 3.837007 4.316357 3.981997 4.808247 33 H 4.122629 4.470440 3.578364 5.447832 5.721386 34 H 2.913905 4.171442 4.667892 4.197606 5.168460 35 H 4.574477 3.812150 4.068038 5.598458 4.977179 36 H 3.397580 2.968707 5.339139 4.182326 3.826912 37 H 4.575661 4.603041 4.330640 5.541916 5.561463 38 H 3.983906 2.881601 4.847936 5.033955 4.193097 39 H 3.353242 1.084438 6.520217 3.869965 2.151084 40 H 2.154525 3.869361 8.638892 1.083796 3.413688 41 H 3.845355 2.167294 8.855332 3.403135 1.084567 42 H 3.321686 4.597420 7.073046 3.959611 5.097021 43 H 7.551610 8.273535 2.218440 8.904092 9.539433 44 H 5.464853 4.624645 7.983968 5.941423 5.158422 45 H 9.236180 9.481605 2.741119 10.608035 10.829786 46 H 7.248683 6.472813 2.661148 8.503887 7.838982 47 H 11.220545 11.088754 4.656948 12.588054 12.471329 48 H 9.671657 8.674375 4.626699 10.894539 10.001349 21 22 23 24 25 21 C 0.000000 22 C 6.830916 0.000000 23 C 4.712969 8.823592 0.000000 24 C 7.818132 2.537823 9.737700 0.000000 25 C 2.087147 7.641169 5.230770 7.970368 0.000000 26 C 8.920018 3.035045 11.051850 1.402920 9.145359 27 C 7.923252 3.766519 9.658369 1.403105 7.717641 28 C 9.957473 4.416211 12.139255 2.424539 9.969424 29 C 9.072166 4.950320 10.880098 2.424688 8.672974 30 C 10.029395 5.215540 12.065326 2.799977 9.757801 31 C 11.259719 6.621169 13.324542 4.229255 10.837051 32 H 4.794827 4.235886 4.841730 5.688578 5.922448 33 H 3.252363 3.764122 6.105016 4.580779 3.887727 34 H 2.648849 4.459154 5.152743 5.927750 4.131732 35 H 6.298034 4.864041 5.739785 4.855322 6.446910 36 H 5.964618 5.803992 4.337255 6.372017 6.411039 37 H 6.875162 4.702331 5.954263 5.378799 7.495197 38 H 3.676526 5.578214 5.086712 5.514814 3.138912 39 H 4.574334 7.202072 3.376877 7.304540 4.135083 40 H 4.612959 8.512982 2.163377 9.950799 5.907857 41 H 5.540607 9.384136 2.145529 9.744867 5.232631 42 H 1.080805 6.891306 4.799883 8.200875 3.147107 43 H 7.560208 1.081076 9.794802 2.946588 8.434237 44 H 3.132076 8.475682 5.778779 8.555202 1.081067 45 H 9.111750 2.745398 11.316583 2.163512 9.562290 46 H 7.257962 4.022655 8.734259 2.146587 6.942297 47 H 10.845801 5.084066 13.141094 3.409975 10.917053 48 H 9.365997 5.891493 11.014403 3.410213 8.734574 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791790 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812624 6.127972 8.077154 7.506252 8.384047 33 H 5.692857 4.836586 6.776309 6.072238 6.942389 34 H 6.976427 6.361789 8.189936 7.671522 8.499657 35 H 6.175496 4.653187 7.112668 5.833098 6.969414 36 H 7.656972 6.333604 8.709456 7.566467 8.673583 37 H 6.515625 5.584501 7.613262 6.829184 7.753759 38 H 6.857559 5.123405 7.696297 6.194118 7.411250 39 H 8.699359 6.870706 9.568418 7.934341 9.231989 40 H 11.136055 10.171203 12.359098 11.493717 12.526812 41 H 11.131782 9.360249 12.045738 10.422735 11.726781 42 H 9.237794 8.468639 10.358279 9.676402 10.560769 43 H 2.933864 4.309146 4.265563 5.311123 5.296175 44 H 9.732532 8.151754 10.447844 8.987435 10.109503 45 H 1.085596 3.406025 2.134634 3.876695 3.391099 46 H 3.395080 1.084923 3.876588 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254308 3.315311 0.000000 34 H 9.860555 2.586413 1.779276 0.000000 35 H 8.209490 3.061822 4.262400 4.716026 0.000000 36 H 9.948453 2.505692 4.735634 4.530748 1.776280 37 H 9.061023 2.487798 4.900107 4.856849 1.774644 38 H 8.572998 4.032778 2.551114 3.470921 3.471070 39 H 10.371388 4.285235 4.506256 4.628189 3.475857 40 H 13.875748 4.519556 6.127139 4.669931 6.483465 41 H 12.857394 5.783724 6.574140 6.173509 5.530223 42 H 11.839558 4.719929 3.649179 2.548088 6.703195 43 H 6.631085 5.175625 4.582822 5.225088 5.926549 44 H 11.093445 6.855924 4.776514 5.183204 7.044356 45 H 4.584414 6.847270 5.922293 7.009784 6.633260 46 H 4.601479 5.550374 4.326282 5.843786 3.811812 47 H 2.671109 8.960844 7.679354 9.041103 8.128076 48 H 2.673001 8.033474 6.550613 8.193930 6.060864 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968044 4.812841 0.000000 39 H 3.090800 4.641434 2.413449 0.000000 40 H 5.004391 6.210147 6.009138 4.953679 0.000000 41 H 4.483352 6.254672 4.749605 2.504938 4.301250 42 H 6.199533 7.012997 4.499666 5.237222 4.204090 43 H 6.850910 5.680139 6.555625 8.257516 9.355007 44 H 7.085540 8.241591 3.658946 4.495533 6.698033 45 H 7.966127 6.713236 7.401900 9.220412 11.195456 46 H 5.504509 4.984704 4.192054 5.839699 9.393565 47 H 9.695139 8.521286 8.735864 10.632252 13.276074 48 H 7.813730 7.251189 6.270325 7.896637 11.817903 41 42 43 44 45 41 H 0.000000 42 H 6.003681 0.000000 43 H 10.426752 7.554468 0.000000 44 H 5.441007 4.163721 9.271371 0.000000 45 H 11.588568 9.308090 2.291579 10.231760 0.000000 46 H 8.328998 7.866780 4.771069 7.348371 4.296628 47 H 13.103847 11.201928 4.726098 11.404364 2.462560 48 H 10.348263 10.060785 6.330355 8.927272 4.962018 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3651069523 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3107630261 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3130. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3130. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3346 2805. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000353 -0.000000825 -0.000000539 2 9 0.000000239 -0.000000271 0.000000288 3 9 -0.000000299 0.000000899 0.000000896 4 8 -0.000000143 0.000000367 0.000000279 5 7 0.000000034 -0.000000040 0.000001130 6 7 -0.000000097 -0.000000119 -0.000000622 7 7 0.000000401 0.000000312 0.000000863 8 7 0.000000524 -0.000000146 0.000001879 9 7 -0.000000202 -0.000000153 -0.000001062 10 6 0.000000001 0.000000054 0.000000028 11 6 -0.000000189 0.000000058 -0.000000262 12 6 0.000000258 -0.000000332 0.000000482 13 6 -0.000000179 0.000000364 0.000000340 14 6 -0.000000267 0.000000305 -0.000000641 15 6 0.000000218 -0.000000323 -0.000000524 16 6 0.000000118 0.000000151 0.000000373 17 6 -0.000000277 0.000000717 0.000000613 18 6 -0.000000055 -0.000000525 -0.000000799 19 6 0.000000054 0.000000294 0.000000737 20 6 -0.000000217 0.000000959 0.000000675 21 6 0.000000169 0.000000021 0.000001197 22 6 0.000000308 -0.000000926 -0.000000606 23 6 -0.000000355 0.000000721 0.000000583 24 6 0.000000137 -0.000000469 -0.000000677 25 6 0.000000009 0.000000283 0.000001503 26 6 0.000000238 -0.000000694 -0.000000963 27 6 -0.000000189 -0.000000099 -0.000000738 28 6 0.000000091 -0.000000633 -0.000001081 29 6 -0.000000057 0.000000040 -0.000000788 30 6 -0.000000016 -0.000000296 -0.000000889 31 6 -0.000000180 -0.000000165 -0.000001062 32 1 0.000000034 -0.000000193 -0.000000323 33 1 0.000000355 -0.000000326 0.000000381 34 1 0.000000369 -0.000000451 0.000000407 35 1 -0.000000437 0.000000453 -0.000000553 36 1 -0.000000389 0.000000509 -0.000000462 37 1 -0.000000339 0.000000183 -0.000000905 38 1 -0.000000135 0.000000443 0.000000511 39 1 -0.000000429 0.000000902 0.000000480 40 1 0.000000029 0.000000133 0.000000626 41 1 -0.000000530 0.000001254 0.000000776 42 1 0.000000612 -0.000000364 0.000001064 43 1 0.000000423 -0.000001200 -0.000000802 44 1 0.000000180 0.000000508 0.000001712 45 1 0.000000283 -0.000000953 -0.000001142 46 1 -0.000000262 0.000000142 -0.000000478 47 1 0.000000142 -0.000000851 -0.000001278 48 1 -0.000000332 0.000000284 -0.000000627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001879 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000061 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 16 110 DE= 4.23D-11 DEPred=-3.40D-11 R=-1.24D+00 Trust test=-1.24D+00 RLast= 1.79D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00117 0.00358 0.00374 0.00479 0.00545 Eigenvalues --- 0.00846 0.01006 0.01339 0.01440 0.01523 Eigenvalues --- 0.01810 0.01871 0.01919 0.02049 0.02060 Eigenvalues --- 0.02122 0.02132 0.02158 0.02164 0.02172 Eigenvalues --- 0.02177 0.02196 0.02201 0.02215 0.02223 Eigenvalues --- 0.02242 0.02244 0.02255 0.02264 0.02444 Eigenvalues --- 0.02483 0.02507 0.02713 0.02819 0.04008 Eigenvalues --- 0.04790 0.05001 0.05087 0.05516 0.05649 Eigenvalues --- 0.05691 0.05701 0.05995 0.06628 0.06712 Eigenvalues --- 0.07450 0.07999 0.08330 0.09211 0.12508 Eigenvalues --- 0.14606 0.15271 0.15833 0.15951 0.15997 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16018 Eigenvalues --- 0.16032 0.16091 0.16243 0.16633 0.17078 Eigenvalues --- 0.17443 0.19597 0.20431 0.21866 0.22263 Eigenvalues --- 0.22702 0.22838 0.23394 0.23912 0.24097 Eigenvalues --- 0.24605 0.24756 0.24839 0.24997 0.25079 Eigenvalues --- 0.25213 0.25763 0.25864 0.26434 0.27378 Eigenvalues --- 0.28277 0.29106 0.29601 0.31633 0.31968 Eigenvalues --- 0.32904 0.33514 0.34235 0.34446 0.34465 Eigenvalues --- 0.34482 0.34635 0.34769 0.35073 0.35316 Eigenvalues --- 0.35346 0.35377 0.35445 0.35487 0.35546 Eigenvalues --- 0.35686 0.35901 0.35993 0.36146 0.36215 Eigenvalues --- 0.37267 0.41171 0.42107 0.42386 0.42805 Eigenvalues --- 0.42996 0.44761 0.45107 0.45401 0.46057 Eigenvalues --- 0.46504 0.46706 0.47033 0.47477 0.47851 Eigenvalues --- 0.48711 0.49141 0.49789 0.50339 0.52636 Eigenvalues --- 0.52864 0.53992 0.55233 0.56320 0.60634 Eigenvalues --- 0.64575 0.66154 1.26284 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-6.58166220D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.47373 0.52627 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 -0.00000 0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 -0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 -0.00000 0.00000 -0.00000 2.56084 R4 2.53439 0.00000 -0.00000 0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 -0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 0.00000 -0.00000 0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 -0.00000 0.00000 2.55202 R8 2.72854 0.00000 -0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 -0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 0.00000 2.19797 R16 2.94195 -0.00000 -0.00000 0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 -0.00000 0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 -0.00000 0.00000 2.89061 R20 2.83886 0.00000 0.00000 -0.00000 0.00000 2.83886 R21 2.06981 -0.00000 -0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 -0.00000 -0.00000 0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 -0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 -0.00000 -0.00000 0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 -0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 -0.00000 0.00000 -0.00000 2.06595 R28 2.06574 0.00000 0.00000 -0.00000 0.00000 2.06574 R29 2.61837 0.00000 -0.00000 0.00000 -0.00000 2.61837 R30 2.62991 -0.00000 -0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.365006D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664391 2.622771 2 9 0 -3.555853 -0.969128 1.768339 3 9 0 -6.961812 -0.892987 -1.449285 4 8 0 -0.770954 0.251590 -1.224665 5 7 0 -2.109161 1.983784 0.749139 6 7 0 1.548944 -1.080075 0.259551 7 7 0 -1.832916 2.689716 -0.368499 8 7 0 -3.694810 3.487537 0.625643 9 7 0 8.590529 0.980001 -1.725804 10 6 0 -1.492861 -0.226084 -0.115077 11 6 0 -0.877929 -1.596628 0.293745 12 6 0 -1.355128 0.789132 1.047526 13 6 0 -2.971501 -0.419450 -0.464913 14 6 0 -0.803468 -2.546284 -0.903092 15 6 0 0.481907 -1.425985 0.908981 16 6 0 -3.932427 -0.776906 0.480846 17 6 0 -3.422347 -0.231630 -1.772448 18 6 0 2.645810 -0.977208 1.082637 19 6 0 -5.275403 -0.941795 0.182409 20 6 0 -4.759811 -0.387375 -2.124195 21 6 0 -3.227282 2.461613 1.316805 22 6 0 2.399120 -1.256205 2.404362 23 6 0 -5.667104 -0.739846 -1.134729 24 6 0 3.931034 -0.573823 0.499593 25 6 0 -2.812042 3.580254 -0.395620 26 6 0 5.129831 -0.655484 1.223750 27 6 0 3.964123 -0.089716 -0.816936 28 6 0 6.329469 -0.255684 0.656725 29 6 0 5.158985 0.311305 -1.394555 30 6 0 6.349581 0.232048 -0.658455 31 6 0 7.584880 0.644225 -1.247510 32 1 0 -1.542632 -2.019848 1.054488 33 1 0 -0.300450 1.052196 1.158487 34 1 0 -1.726035 0.385130 1.988279 35 1 0 -0.126064 -2.143101 -1.657134 36 1 0 -1.792347 -2.676707 -1.350647 37 1 0 -0.432893 -3.524757 -0.586507 38 1 0 -0.969627 1.204759 -1.298567 39 1 0 -2.689633 0.037787 -2.525143 40 1 0 -5.988799 -1.215296 0.951094 41 1 0 -5.101277 -0.239688 -3.142957 42 1 0 -3.649757 2.040211 2.217957 43 1 0 3.081135 -1.233107 3.242842 44 1 0 -2.880755 4.322621 -1.178484 45 1 0 5.131368 -1.047048 2.236269 46 1 0 3.035141 -0.032081 -1.374367 47 1 0 7.254506 -0.322894 1.220354 48 1 0 5.179377 0.688121 -2.412226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443494 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558926 4.266601 6.299780 0.000000 5 N 4.998839 3.442583 6.054511 2.947405 0.000000 6 N 2.562469 5.324256 8.682631 3.059110 4.796735 7 N 5.879788 4.574028 6.348971 2.793786 1.350469 8 N 7.090680 4.602926 5.845307 4.737502 2.188791 9 N 9.348451 12.788383 15.667159 9.403143 11.027978 10 C 3.819709 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367645 2.394352 3.813486 12 C 3.595587 2.907617 6.363842 2.406878 1.443882 13 C 4.992525 2.372978 4.137125 2.422793 2.827205 14 C 3.952137 4.147238 6.399759 2.816481 4.995620 15 C 1.750776 4.153399 7.826522 2.989375 4.285523 16 C 5.224042 1.355136 3.593891 3.736507 3.319291 17 C 6.226583 3.619240 3.615195 2.750174 3.604292 18 C 2.538183 6.239462 9.936001 4.302077 5.611457 19 C 6.539888 2.339395 2.347080 4.867657 4.348020 20 C 7.383138 4.115795 2.357955 4.138648 4.572132 21 C 5.877053 3.475892 5.731606 4.168551 1.341924 22 C 1.713894 5.995719 10.129638 5.049025 5.793263 23 C 7.492605 3.596909 1.341143 4.996330 4.860667 24 C 3.977811 7.603911 11.070414 5.075733 6.564113 25 C 7.021221 5.092431 6.191985 3.991661 2.086440 26 C 4.708228 8.708390 12.385852 6.452657 7.719715 27 C 4.964738 8.000441 10.973657 4.764838 6.605813 28 C 6.082118 9.973178 13.472178 7.362945 8.731222 29 C 6.284174 9.359050 12.180601 5.932673 7.760062 30 C 6.762409 10.268874 13.382238 7.143038 8.752155 31 C 8.187732 11.653935 14.629080 8.365085 9.987766 32 H 2.799489 2.380473 6.075047 3.308997 4.055030 33 H 3.259629 3.880118 7.413362 2.557685 2.075297 34 H 3.275453 2.287056 6.392479 3.354552 2.058627 35 H 4.394584 4.987538 6.952225 2.517431 5.172427 36 H 4.823997 3.969112 5.469438 3.103875 5.121490 37 H 3.893217 4.672197 7.092065 3.844780 5.910826 38 H 5.153869 4.562923 6.350554 0.976455 2.469518 39 H 6.420449 4.494241 4.502813 2.327720 3.852892 40 H 6.956524 2.578315 2.610068 5.840512 5.032543 41 H 8.336567 5.200119 2.599406 4.761606 5.389341 42 H 5.765105 3.044190 5.746478 4.830974 2.129330 43 H 2.451460 6.803930 11.090199 6.082889 6.595917 44 H 7.966712 6.094435 6.628040 4.585487 3.127499 45 H 4.442547 8.700164 12.643261 6.964333 7.988915 46 H 4.885518 7.361784 10.034233 3.819586 5.919192 47 H 6.788877 10.843513 14.476038 8.409290 9.655106 48 H 7.107343 9.824858 12.281515 6.083362 8.049581 6 7 8 9 10 6 N 0.000000 7 N 5.103210 0.000000 8 N 6.963767 2.256432 0.000000 9 N 7.600624 10.649583 12.757218 0.000000 10 C 3.181544 2.946482 4.380437 10.282210 0.000000 11 C 2.481472 4.441095 5.821831 10.018448 1.556813 12 C 3.542383 2.417774 3.596316 10.326853 1.549607 13 C 4.625548 3.312490 4.120320 11.714472 1.531715 14 C 3.005885 5.362952 6.863227 10.067707 2.545497 15 C 1.296140 4.891764 6.455071 8.858929 2.527481 16 C 5.494207 4.140870 4.273512 12.836685 2.570995 17 C 5.437151 3.609935 4.433653 12.073915 2.543586 18 C 1.375197 5.967505 7.768285 6.859861 4.373477 19 C 6.826183 5.034092 4.723739 14.127938 3.861135 20 C 6.779562 4.595397 4.869371 13.426095 3.838689 21 C 6.039344 2.199213 1.322424 12.292816 3.504600 22 C 2.313879 6.416322 7.924829 7.771257 4.749341 23 C 7.357385 5.200962 4.985942 14.373147 4.327580 24 C 2.447093 6.680374 8.640835 5.392370 5.469678 25 C 6.416083 1.323813 1.353091 11.770698 4.038212 26 C 3.732655 7.887044 9.767120 4.832299 6.770294 27 C 2.823602 6.444533 8.575373 4.834664 5.503623 28 C 4.867319 8.737906 10.700413 3.509381 7.860369 29 C 4.207660 7.456294 9.620777 3.511748 6.795065 30 C 5.060684 8.548536 10.636583 2.592396 7.874582 31 C 6.455771 9.677375 11.782383 1.163117 9.189408 32 H 3.327603 4.928403 5.928496 10.927492 2.141950 33 H 2.962250 2.713229 4.211471 9.347399 2.162824 34 H 3.982564 3.298021 3.918900 10.980883 2.202739 35 H 2.758506 5.284888 7.046354 9.259453 2.814432 36 H 4.038093 5.455709 6.747073 11.014371 2.760775 37 H 3.258828 6.373953 7.828262 10.149532 3.496716 38 H 3.740507 1.953303 4.042311 9.572337 1.929180 39 H 5.193232 3.523890 4.778976 11.347633 2.703758 40 H 7.570606 5.853358 5.242608 14.984723 4.725327 41 H 7.517229 5.192418 5.483858 13.818883 4.710510 42 H 6.371658 3.226844 2.152265 12.903562 3.902735 43 H 3.357239 7.251085 8.663004 7.742010 5.762912 44 H 7.132973 2.102480 2.148238 11.960896 4.873173 45 H 4.091732 8.321627 10.052760 5.636731 7.076950 46 H 2.444742 5.667268 7.853661 5.657752 4.703855 47 H 5.835230 9.704716 11.608643 3.487455 8.849247 48 H 4.841999 7.573338 9.788594 3.491752 7.115576 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851801 4.482293 17 C 3.550555 3.642472 1.395775 3.601657 4.884644 18 C 3.663709 4.373637 5.853220 4.278158 2.216762 19 C 4.447357 4.371851 2.449456 4.873489 5.823140 20 C 4.730511 4.799567 2.439733 4.669543 6.144467 21 C 4.799525 2.524810 3.397127 5.990146 5.388675 22 C 3.912754 4.485397 6.146257 4.781226 2.437355 23 C 5.070583 5.068841 2.795994 5.193441 6.515970 24 C 4.920836 5.486473 6.971305 5.317296 3.576347 25 C 5.569213 3.463472 4.003481 6.467330 6.133067 26 C 6.151734 6.646252 8.278821 6.580472 4.721858 27 C 5.191325 5.704649 6.952375 5.363960 4.109773 28 C 7.340059 7.765140 9.369788 7.652363 5.968854 29 C 6.552473 6.973217 8.216024 6.630098 5.495409 30 C 7.515826 7.910958 9.345827 7.677570 6.295675 31 C 8.889096 9.231032 10.638658 8.981222 7.706390 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741915 1.088946 2.866476 4.219519 3.052873 35 H 2.160986 4.174180 3.533960 1.090877 2.732916 36 H 2.169506 4.237268 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709342 3.775491 3.728409 39 H 3.728232 3.887079 2.129099 3.586933 4.898418 40 H 5.167060 5.049547 3.426738 5.665438 6.474272 41 H 5.611494 5.714214 3.426394 5.367358 6.999817 42 H 4.961071 2.863639 3.702398 6.235241 5.549647 43 H 4.950102 5.346896 7.144500 5.831238 3.498585 44 H 6.419992 4.446146 4.796317 7.181422 6.979361 45 H 6.339329 6.845385 8.564272 6.879358 4.850028 46 H 4.532386 5.080789 6.087439 4.612834 3.698060 47 H 8.283568 8.682872 10.364394 8.624583 6.868905 48 H 7.016645 7.394582 8.453138 6.966584 6.129117 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418196 4.103059 6.809812 4.130961 4.722907 22 C 6.634617 7.237747 1.373191 7.995888 8.515456 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866106 7.703991 1.467808 9.219245 9.080188 25 C 4.583482 4.098608 7.262497 5.181813 4.745930 26 C 9.093469 9.071748 2.508740 10.461130 10.444407 27 C 8.031935 7.449368 2.476685 9.332393 8.826355 28 C 10.276630 10.049845 3.777743 11.634808 11.433415 29 C 9.346396 8.606791 3.756700 10.627019 9.970108 30 C 10.394022 9.846144 4.267507 11.714316 11.222774 31 C 11.732656 11.054490 5.696757 13.036372 12.418703 32 H 2.754104 3.837006 4.316358 3.981996 4.808246 33 H 4.122629 4.470439 3.578363 5.447832 5.721386 34 H 2.913906 4.171443 4.667889 4.197607 5.168462 35 H 4.574478 3.812152 4.068038 5.598459 4.977181 36 H 3.397581 2.968706 5.339139 4.182327 3.826913 37 H 4.575661 4.603041 4.330642 5.541916 5.561463 38 H 3.983905 2.881600 4.847937 5.033954 4.193095 39 H 3.353242 1.084438 6.520218 3.869965 2.151084 40 H 2.154526 3.869361 8.638892 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321687 4.597424 7.073043 3.959613 5.097025 43 H 7.551609 8.273534 2.218441 8.904091 9.539433 44 H 5.464849 4.624643 7.983971 5.941418 5.158419 45 H 9.236172 9.481601 2.741121 10.608030 10.829784 46 H 7.248696 6.472824 2.661148 8.503897 7.838989 47 H 11.220538 11.088751 4.656949 12.588049 12.471326 48 H 9.671667 8.674383 4.626699 10.894547 10.001355 21 22 23 24 25 21 C 0.000000 22 C 6.830912 0.000000 23 C 4.712970 8.823592 0.000000 24 C 7.818133 2.537824 9.737701 0.000000 25 C 2.087147 7.641169 5.230767 7.970373 0.000000 26 C 8.919994 3.035044 11.051848 1.402920 9.145337 27 C 7.923285 3.766523 9.658374 1.403105 7.717681 28 C 9.957455 4.416211 12.139254 2.424540 9.969407 29 C 9.072199 4.950325 10.880103 2.424688 8.673014 30 C 10.029403 5.215543 12.065327 2.799977 9.757812 31 C 11.259728 6.621172 13.324543 4.229256 10.837065 32 H 4.794826 4.235886 4.841729 5.688578 5.922446 33 H 3.252363 3.764121 6.105016 4.580779 3.887727 34 H 2.648849 4.459150 5.152744 5.927749 4.131731 35 H 6.298036 4.864040 5.739787 4.855321 6.446913 36 H 5.964619 5.803992 4.337256 6.372017 6.411039 37 H 6.875161 4.702332 5.954263 5.378799 7.495197 38 H 3.676528 5.578215 5.086710 5.514817 3.138914 39 H 4.574337 7.202072 3.376877 7.304541 4.135084 40 H 4.612957 8.512981 2.163377 9.950800 5.907852 41 H 5.540610 9.384136 2.145529 9.744868 5.232629 42 H 1.080805 6.891301 4.799886 8.200874 3.147107 43 H 7.560205 1.081076 9.794801 2.946591 8.434239 44 H 3.132076 8.475682 5.778774 8.555208 1.081067 45 H 9.111704 2.745393 11.316581 2.163512 9.562245 46 H 7.258021 4.022660 8.734267 2.146587 6.942367 47 H 10.845767 5.084065 13.141091 3.409975 10.917020 48 H 9.366048 5.891498 11.014410 3.410213 8.734638 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812628 6.127968 8.077157 7.506249 8.384047 33 H 5.692836 4.836615 6.776293 6.072263 6.942394 34 H 6.976409 6.361809 8.189922 7.671540 8.499659 35 H 6.175510 4.653165 7.112678 5.833078 6.969409 36 H 7.656984 6.333586 8.709465 7.566450 8.673579 37 H 6.515647 5.584474 7.613278 6.829159 7.753755 38 H 6.857548 5.123428 7.696289 6.194139 7.411256 39 H 8.699358 6.870712 9.568417 7.934346 9.231990 40 H 11.136052 10.171209 12.359095 11.493723 12.526814 41 H 11.131782 9.360252 12.045737 10.422738 11.726782 42 H 9.237769 8.468667 10.358259 9.676430 10.560774 43 H 2.933860 4.309155 4.265563 5.311132 5.296181 44 H 9.732510 8.151797 10.447828 8.987479 10.109517 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254314 3.315311 0.000000 34 H 9.860558 2.586412 1.779276 0.000000 35 H 8.209484 3.061822 4.262400 4.716025 0.000000 36 H 9.948448 2.505693 4.735634 4.530748 1.776280 37 H 9.061017 2.487798 4.900107 4.856847 1.774644 38 H 8.573004 4.032778 2.551115 3.470922 3.471071 39 H 10.371390 4.285234 4.506256 4.628190 3.475859 40 H 13.875750 4.519556 6.127139 4.669932 6.483466 41 H 12.857394 5.783723 6.574140 6.173510 5.530225 42 H 11.839566 4.719927 3.649179 2.548087 6.703196 43 H 6.631091 5.175624 4.582823 5.225084 5.926549 44 H 11.093462 6.855922 4.776515 5.183204 7.044359 45 H 4.584413 6.847279 5.922254 7.009751 6.633288 46 H 4.601479 5.550366 4.326335 5.843821 3.811768 47 H 2.671109 8.960849 7.679327 9.041080 8.128093 48 H 2.673001 8.033468 6.550652 8.193959 6.060831 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812841 0.000000 39 H 3.090799 4.641434 2.413448 0.000000 40 H 5.004392 6.210147 6.009137 4.953679 0.000000 41 H 4.483352 6.254672 4.749603 2.504938 4.301250 42 H 6.199534 7.012995 4.499668 5.237226 4.204091 43 H 6.850909 5.680138 6.555628 8.257517 9.355005 44 H 7.085540 8.241591 3.658947 4.495533 6.698027 45 H 7.966152 6.713278 7.401880 9.220410 11.195450 46 H 5.504476 4.984653 4.192098 5.839709 9.393575 47 H 9.695155 8.521313 8.735848 10.632249 13.276069 48 H 7.813702 7.251149 6.270358 7.896644 11.817912 41 42 43 44 45 41 H 0.000000 42 H 6.003685 0.000000 43 H 10.426752 7.554463 0.000000 44 H 5.441005 4.163721 9.271374 0.000000 45 H 11.588568 9.308043 2.291564 10.231716 0.000000 46 H 8.329004 7.866832 4.771079 7.348444 4.296628 47 H 13.103845 11.201894 4.726095 11.404331 2.462558 48 H 10.348267 10.060832 6.330366 8.927342 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3649807336 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3106368241 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3299. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1513 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 3.92D-15 for 1461 484. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000313 -0.000000816 -0.000000610 2 9 0.000000235 -0.000000271 0.000000314 3 9 -0.000000252 0.000000905 0.000000891 4 8 -0.000000162 0.000000403 0.000000204 5 7 0.000000386 -0.000000121 0.000000838 6 7 0.000000054 -0.000000174 -0.000000534 7 7 0.000000091 0.000000219 0.000001157 8 7 0.000000360 0.000000163 0.000001525 9 7 -0.000000158 -0.000000109 -0.000001112 10 6 0.000000006 0.000000141 0.000000210 11 6 -0.000000041 -0.000000026 -0.000000290 12 6 0.000000228 -0.000000194 0.000000468 13 6 -0.000000063 0.000000326 0.000000418 14 6 -0.000000316 0.000000294 -0.000000580 15 6 -0.000000033 -0.000000345 -0.000000428 16 6 -0.000000027 0.000000113 0.000000447 17 6 -0.000000318 0.000000748 0.000000452 18 6 0.000000201 -0.000000505 -0.000000646 19 6 -0.000000026 0.000000319 0.000000559 20 6 -0.000000401 0.000000927 0.000000686 21 6 0.000000406 -0.000000170 0.000001255 22 6 0.000000319 -0.000000860 -0.000000824 23 6 -0.000000229 0.000000712 0.000000743 24 6 -0.000000027 -0.000000440 -0.000000832 25 6 0.000000178 0.000000279 0.000001538 26 6 0.000000095 -0.000000746 -0.000001011 27 6 -0.000000111 -0.000000071 -0.000000589 28 6 0.000000128 -0.000000678 -0.000001030 29 6 -0.000000295 0.000000020 -0.000000739 30 6 -0.000000099 -0.000000274 -0.000000956 31 6 -0.000000099 -0.000000183 -0.000001040 32 1 0.000000035 -0.000000205 -0.000000320 33 1 0.000000263 -0.000000334 0.000000368 34 1 0.000000360 -0.000000468 0.000000408 35 1 -0.000000402 0.000000479 -0.000000592 36 1 -0.000000408 0.000000502 -0.000000473 37 1 -0.000000334 0.000000182 -0.000000930 38 1 -0.000000116 0.000000433 0.000000520 39 1 -0.000000381 0.000000911 0.000000452 40 1 0.000000088 0.000000143 0.000000627 41 1 -0.000000506 0.000001257 0.000000774 42 1 0.000000491 -0.000000419 0.000001243 43 1 0.000000440 -0.000001170 -0.000000842 44 1 0.000000129 0.000000519 0.000001741 45 1 0.000000308 -0.000001030 -0.000001108 46 1 -0.000000193 0.000000176 -0.000000478 47 1 0.000000203 -0.000000887 -0.000001247 48 1 -0.000000320 0.000000324 -0.000000627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001741 RMS 0.000000589 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 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 16 111 DE= -8.19D-12 DEPred=-3.37D-11 R= 2.43D-01 Trust test= 2.43D-01 RLast= 9.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00180 0.00309 0.00367 0.00483 0.00541 Eigenvalues --- 0.00853 0.01007 0.01299 0.01426 0.01523 Eigenvalues --- 0.01810 0.01871 0.01918 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02155 0.02164 0.02173 Eigenvalues --- 0.02178 0.02196 0.02201 0.02215 0.02223 Eigenvalues --- 0.02243 0.02244 0.02255 0.02264 0.02444 Eigenvalues --- 0.02474 0.02507 0.02699 0.02821 0.04003 Eigenvalues --- 0.04775 0.04997 0.05054 0.05493 0.05648 Eigenvalues --- 0.05687 0.05701 0.05960 0.06678 0.06720 Eigenvalues --- 0.07437 0.07994 0.08315 0.09207 0.12447 Eigenvalues --- 0.14599 0.14978 0.15829 0.15947 0.15996 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16017 Eigenvalues --- 0.16031 0.16092 0.16237 0.16622 0.17068 Eigenvalues --- 0.17419 0.19602 0.20359 0.21796 0.22221 Eigenvalues --- 0.22632 0.22798 0.23391 0.23868 0.24073 Eigenvalues --- 0.24589 0.24706 0.24837 0.24997 0.25058 Eigenvalues --- 0.25180 0.25750 0.25857 0.26464 0.27385 Eigenvalues --- 0.28281 0.29060 0.29602 0.31651 0.32007 Eigenvalues --- 0.32856 0.33513 0.34238 0.34447 0.34468 Eigenvalues --- 0.34483 0.34637 0.34812 0.35074 0.35323 Eigenvalues --- 0.35347 0.35376 0.35442 0.35488 0.35548 Eigenvalues --- 0.35683 0.35902 0.35990 0.36158 0.36234 Eigenvalues --- 0.37281 0.41183 0.42149 0.42374 0.42598 Eigenvalues --- 0.42966 0.44768 0.44991 0.45403 0.46043 Eigenvalues --- 0.46495 0.46693 0.46991 0.47476 0.47865 Eigenvalues --- 0.48701 0.49122 0.49767 0.50367 0.52633 Eigenvalues --- 0.52844 0.54033 0.55167 0.56305 0.60618 Eigenvalues --- 0.64619 0.66043 1.26222 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-4.86948034D-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= 1.80134017D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001154 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 -0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 -0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 -0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 -0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 -0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 -0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 0.00000 0.00000 0.00000 0.00000 2.09060 A4 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 -0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 -0.00000 0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 -0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 -0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 -0.00000 0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 -0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88470 A21 1.91835 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.04553 A41 2.15577 0.00000 0.00000 -0.00000 -0.00000 2.15577 A42 2.13192 -0.00000 0.00000 -0.00000 -0.00000 2.13191 A43 2.05488 0.00000 0.00000 -0.00000 -0.00000 2.05488 A44 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637 A45 2.00160 -0.00000 0.00000 0.00000 0.00000 2.00160 A46 2.07282 -0.00000 0.00000 0.00000 0.00000 2.07282 A47 2.20865 0.00000 0.00000 -0.00000 -0.00000 2.20865 A48 2.04913 0.00000 0.00000 -0.00000 -0.00000 2.04913 A49 2.11211 -0.00000 0.00000 -0.00000 -0.00000 2.11211 A50 2.12194 -0.00000 0.00000 0.00000 0.00000 2.12194 A51 2.06741 0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12322 -0.00000 0.00000 -0.00000 -0.00000 2.12322 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 1.92807 -0.00000 0.00000 0.00000 0.00000 1.92807 A55 2.14073 0.00000 0.00000 0.00000 0.00000 2.14073 A56 2.21437 0.00000 0.00000 -0.00000 -0.00000 2.21437 A57 1.92199 0.00000 0.00000 -0.00000 -0.00000 1.92199 A58 2.11025 -0.00000 0.00000 0.00000 0.00000 2.11025 A59 2.25088 -0.00000 0.00000 -0.00000 -0.00000 2.25088 A60 2.06926 -0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08615 -0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A63 2.12607 -0.00000 0.00000 -0.00000 -0.00000 2.12607 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.07631 0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 0.00000 0.00000 -0.00000 -0.00000 2.00532 A67 2.12209 -0.00000 0.00000 0.00000 0.00000 2.12209 A68 2.15574 -0.00000 0.00000 -0.00000 -0.00000 2.15574 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 0.00000 0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 -0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07171 -0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 -0.00000 0.00000 -0.00000 -0.00000 2.10427 A75 2.09013 -0.00000 0.00000 -0.00000 -0.00000 2.09013 A76 2.10304 0.00000 0.00000 0.00000 0.00000 2.10304 A77 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A78 2.09068 0.00000 0.00000 -0.00000 -0.00000 2.09068 A79 2.10278 0.00000 0.00000 0.00000 0.00000 2.10278 A80 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A81 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A82 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A83 2.09586 0.00000 0.00000 -0.00000 -0.00000 2.09586 A84 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 A85 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12107 -0.00000 0.00000 -0.00000 -0.00000 -3.12107 D3 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D4 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12494 D5 -2.84355 -0.00000 0.00000 0.00000 0.00000 -2.84355 D6 -0.75946 0.00000 0.00000 0.00000 0.00000 -0.75946 D7 1.35325 0.00000 0.00000 0.00000 0.00000 1.35325 D8 3.00371 -0.00000 0.00000 0.00000 0.00000 3.00371 D9 0.01494 -0.00000 0.00000 0.00000 0.00000 0.01494 D10 -1.01660 0.00000 0.00000 -0.00000 -0.00000 -1.01661 D11 1.06004 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-0.00000 1.21255 D48 -3.04562 -0.00000 0.00000 -0.00000 -0.00000 -3.04563 D49 0.08833 0.00000 0.00000 -0.00000 -0.00000 0.08833 D50 1.16823 0.00000 0.00000 -0.00000 -0.00000 1.16823 D51 -1.98101 0.00000 0.00000 -0.00000 -0.00000 -1.98101 D52 -0.94312 -0.00000 0.00000 -0.00000 -0.00000 -0.94312 D53 2.19084 -0.00000 0.00000 -0.00000 -0.00000 2.19084 D54 1.11654 0.00000 0.00000 -0.00000 -0.00000 1.11654 D55 -0.98093 0.00000 0.00000 -0.00000 -0.00000 -0.98093 D56 -3.07539 0.00000 0.00000 -0.00000 -0.00000 -3.07539 D57 -1.04883 -0.00000 0.00000 -0.00000 -0.00000 -1.04883 D58 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D59 1.04243 -0.00000 0.00000 -0.00000 -0.00000 1.04243 D60 -3.12007 0.00000 0.00000 -0.00000 -0.00000 -3.12007 D61 1.06564 0.00000 0.00000 -0.00000 -0.00000 1.06564 D62 -1.02881 0.00000 0.00000 -0.00000 -0.00000 -1.02881 D63 1.88620 0.00000 0.00000 0.00000 0.00000 1.88620 D64 -1.23837 0.00000 0.00000 0.00000 0.00000 -1.23837 D65 -2.23458 0.00000 0.00000 0.00000 0.00000 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-0.00688 -0.00000 0.00000 -0.00000 -0.00000 -0.00688 D85 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.12485 0.00000 0.00000 0.00000 0.00000 -3.12485 D87 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D88 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D89 -2.95860 0.00000 0.00000 0.00002 0.00002 -2.95858 D90 0.18580 0.00000 0.00000 0.00002 0.00002 0.18582 D91 0.20001 0.00000 0.00000 0.00002 0.00002 0.20002 D92 -2.93878 0.00000 0.00000 0.00002 0.00002 -2.93876 D93 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D94 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D95 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D96 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13924 -0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00291 -0.00000 0.00000 0.00000 0.00000 -0.00291 D99 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D100 3.13945 -0.00000 0.00000 0.00000 0.00000 3.13945 D101 -3.12983 -0.00000 0.00000 0.00000 0.00000 -3.12983 D102 0.02596 0.00000 0.00000 0.00000 0.00000 0.02596 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D104 -3.11844 0.00000 0.00000 0.00000 0.00000 -3.11844 D105 3.13140 -0.00000 0.00000 -0.00000 -0.00000 3.13140 D106 -0.00692 0.00000 0.00000 -0.00000 -0.00000 -0.00692 D107 -0.00746 -0.00000 0.00000 -0.00000 -0.00000 -0.00746 D108 3.13740 0.00000 0.00000 -0.00000 -0.00000 3.13740 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13922 D111 3.12324 0.00000 0.00000 -0.00000 -0.00000 3.12324 D112 -0.01164 -0.00000 0.00000 -0.00000 -0.00000 -0.01164 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13818 D115 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D116 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D117 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D118 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D119 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D120 -0.00560 -0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 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 0.000012 0.000004 NO Predicted change in Energy=-1.803879D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664392 2.622773 2 9 0 -3.555853 -0.969126 1.768341 3 9 0 -6.961813 -0.892988 -1.449281 4 8 0 -0.770954 0.251585 -1.224666 5 7 0 -2.109158 1.983785 0.749133 6 7 0 1.548943 -1.080076 0.259552 7 7 0 -1.832911 2.689714 -0.368507 8 7 0 -3.694805 3.487540 0.625632 9 7 0 8.590526 0.980011 -1.725800 10 6 0 -1.492861 -0.226086 -0.115077 11 6 0 -0.877929 -1.596630 0.293748 12 6 0 -1.355127 0.789132 1.047524 13 6 0 -2.971501 -0.419452 -0.464912 14 6 0 -0.803469 -2.546288 -0.903087 15 6 0 0.481907 -1.425986 0.908983 16 6 0 -3.932427 -0.776906 0.480848 17 6 0 -3.422348 -0.231634 -1.772447 18 6 0 2.645810 -0.977209 1.082638 19 6 0 -5.275403 -0.941794 0.182412 20 6 0 -4.759812 -0.387379 -2.124193 21 6 0 -3.227280 2.461617 1.316797 22 6 0 2.399121 -1.256206 2.404363 23 6 0 -5.667104 -0.739847 -1.134726 24 6 0 3.931033 -0.573823 0.499594 25 6 0 -2.812036 3.580254 -0.395631 26 6 0 5.129833 -0.655503 1.223744 27 6 0 3.964118 -0.089695 -0.816928 28 6 0 6.329470 -0.255701 0.656719 29 6 0 5.158980 0.311329 -1.394546 30 6 0 6.349579 0.232053 -0.658453 31 6 0 7.584878 0.644233 -1.247508 32 1 0 -1.542633 -2.019848 1.054492 33 1 0 -0.300449 1.052195 1.158484 34 1 0 -1.726035 0.385134 1.988277 35 1 0 -0.126065 -2.143106 -1.657130 36 1 0 -1.792349 -2.676712 -1.350642 37 1 0 -0.432894 -3.524761 -0.586501 38 1 0 -0.969625 1.204755 -1.298570 39 1 0 -2.689633 0.037782 -2.525143 40 1 0 -5.988798 -1.215293 0.951098 41 1 0 -5.101278 -0.239694 -3.142955 42 1 0 -3.649756 2.040217 2.217949 43 1 0 3.081136 -1.233106 3.242843 44 1 0 -2.880747 4.322619 -1.178496 45 1 0 5.131373 -1.047085 2.236255 46 1 0 3.035134 -0.032046 -1.374353 47 1 0 7.254510 -0.322926 1.220343 48 1 0 5.179368 0.688161 -2.412211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443495 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558927 4.266601 6.299780 0.000000 5 N 4.998842 3.442585 6.054511 2.947404 0.000000 6 N 2.562469 5.324255 8.682630 3.059109 4.796732 7 N 5.879790 4.574031 6.348973 2.793785 1.350469 8 N 7.090684 4.602929 5.845308 4.737501 2.188791 9 N 9.348450 12.788381 15.667158 9.403141 11.027969 10 C 3.819711 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367645 2.394353 3.813486 12 C 3.595590 2.907618 6.363842 2.406878 1.443882 13 C 4.992526 2.372978 4.137125 2.422793 2.827205 14 C 3.952137 4.147238 6.399759 2.816481 4.995620 15 C 1.750776 4.153398 7.826522 2.989375 4.285523 16 C 5.224043 1.355136 3.593891 3.736507 3.319293 17 C 6.226585 3.619240 3.615195 2.750174 3.604292 18 C 2.538183 6.239461 9.936001 4.302077 5.611456 19 C 6.539889 2.339395 2.347080 4.867657 4.348022 20 C 7.383139 4.115795 2.357955 4.138648 4.572131 21 C 5.877057 3.475895 5.731605 4.168550 1.341924 22 C 1.713894 5.995719 10.129639 5.049026 5.793264 23 C 7.492606 3.596909 1.341143 4.996330 4.860667 24 C 3.977811 7.603910 11.070414 5.075732 6.564110 25 C 7.021224 5.092434 6.191988 3.991660 2.086440 26 C 4.708228 8.708391 12.385853 6.452659 7.719721 27 C 4.964737 8.000436 10.973655 4.764833 6.605797 28 C 6.082118 9.973179 13.472178 7.362946 8.731225 29 C 6.284173 9.359045 12.180599 5.932668 7.760045 30 C 6.762408 10.268872 13.382237 7.143036 8.752148 31 C 8.187731 11.653933 14.629079 8.365083 9.987758 32 H 2.799489 2.380473 6.075047 3.308997 4.055031 33 H 3.259631 3.880118 7.413362 2.557686 2.075297 34 H 3.275457 2.287055 6.392477 3.354552 2.058628 35 H 4.394584 4.987537 6.952225 2.517430 5.172426 36 H 4.823996 3.969112 5.469438 3.103875 5.121490 37 H 3.893216 4.672197 7.092066 3.844780 5.910826 38 H 5.153870 4.562923 6.350555 0.976455 2.469517 39 H 6.420450 4.494241 4.502813 2.327720 3.852891 40 H 6.956524 2.578315 2.610068 5.840512 5.032544 41 H 8.336568 5.200119 2.599406 4.761606 5.389340 42 H 5.765110 3.044193 5.746476 4.830973 2.129330 43 H 2.451460 6.803930 11.090199 6.082889 6.595918 44 H 7.966715 6.094439 6.628045 4.585486 3.127499 45 H 4.442548 8.700167 12.643261 6.964336 7.988929 46 H 4.885517 7.361776 10.034230 3.819576 5.919165 47 H 6.788877 10.843515 14.476038 8.409293 9.655115 48 H 7.107342 9.824851 12.281512 6.083354 8.049556 6 7 8 9 10 6 N 0.000000 7 N 5.103207 0.000000 8 N 6.963765 2.256432 0.000000 9 N 7.600624 10.649572 12.757206 0.000000 10 C 3.181543 2.946482 4.380437 10.282208 0.000000 11 C 2.481472 4.441095 5.821831 10.018448 1.556813 12 C 3.542381 2.417774 3.596316 10.326848 1.549607 13 C 4.625547 3.312491 4.120320 11.714470 1.531716 14 C 3.005886 5.362951 6.863226 10.067710 2.545497 15 C 1.296140 4.891764 6.455071 8.858929 2.527481 16 C 5.494206 4.140873 4.273514 12.836683 2.570995 17 C 5.437151 3.609936 4.433652 12.073914 2.543586 18 C 1.375197 5.967503 7.768284 6.859861 4.373477 19 C 6.826182 5.034095 4.723741 14.127937 3.861135 20 C 6.779562 4.595398 4.869371 13.426094 3.838689 21 C 6.039342 2.199213 1.322424 12.292806 3.504600 22 C 2.313879 6.416323 7.924831 7.771256 4.749342 23 C 7.357385 5.200964 4.985943 14.373146 4.327580 24 C 2.447093 6.680369 8.640831 5.392370 5.469677 25 C 6.416080 1.323813 1.353091 11.770685 4.038212 26 C 3.732653 7.887050 9.767127 4.832299 6.770296 27 C 2.823603 6.444513 8.575354 4.834664 5.503618 28 C 4.867318 8.737908 10.700417 3.509381 7.860370 29 C 4.207662 7.456274 9.620756 3.511748 6.795060 30 C 5.060684 8.548527 10.636574 2.592396 7.874580 31 C 6.455771 9.677365 11.782372 1.163117 9.189406 32 H 3.327603 4.928404 5.928498 10.927493 2.141950 33 H 2.962248 2.713229 4.211471 9.347393 2.162824 34 H 3.982563 3.298021 3.918900 10.980879 2.202739 35 H 2.758507 5.284887 7.046352 9.259457 2.814431 36 H 4.038093 5.455709 6.747073 11.014375 2.760775 37 H 3.258829 6.373953 7.828262 10.149537 3.496716 38 H 3.740505 1.953302 4.042310 9.572331 1.929180 39 H 5.193232 3.523890 4.778973 11.347632 2.703758 40 H 7.570605 5.853361 5.242611 14.984721 4.725327 41 H 7.517229 5.192419 5.483857 13.818882 4.710510 42 H 6.371657 3.226844 2.152265 12.903554 3.902735 43 H 3.357239 7.251085 8.663006 7.742008 5.762912 44 H 7.132970 2.102480 2.148238 11.960882 4.873173 45 H 4.091729 8.321641 10.052778 5.636732 7.076953 46 H 2.444745 5.667237 7.853630 5.657752 4.703846 47 H 5.835228 9.704724 11.608653 3.487455 8.849250 48 H 4.842001 7.573309 9.788563 3.491752 7.115568 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482293 17 C 3.550555 3.642472 1.395775 3.601657 4.884644 18 C 3.663709 4.373636 5.853220 4.278158 2.216762 19 C 4.447357 4.371851 2.449456 4.873489 5.823140 20 C 4.730511 4.799567 2.439733 4.669543 6.144467 21 C 4.799526 2.524810 3.397126 5.990146 5.388676 22 C 3.912754 4.485399 6.146257 4.781226 2.437355 23 C 5.070583 5.068840 2.795994 5.193441 6.515970 24 C 4.920836 5.486471 6.971304 5.317296 3.576346 25 C 5.569213 3.463472 4.003483 6.467330 6.133067 26 C 6.151733 6.646257 8.278822 6.580467 4.721857 27 C 5.191327 5.704637 6.952371 5.363968 4.109773 28 C 7.340058 7.765143 9.369789 7.652360 5.968853 29 C 6.552474 6.973205 8.216020 6.630106 5.495409 30 C 7.515826 7.910954 9.345825 7.677573 6.295675 31 C 8.889096 9.231027 10.638657 8.981225 7.706391 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741916 1.088946 2.866475 4.219519 3.052873 35 H 2.160986 4.174179 3.533960 1.090877 2.732916 36 H 2.169506 4.237268 2.696320 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709343 3.775491 3.728408 39 H 3.728232 3.887079 2.129099 3.586934 4.898418 40 H 5.167060 5.049547 3.426738 5.665438 6.474271 41 H 5.611495 5.714214 3.426394 5.367359 6.999817 42 H 4.961072 2.863639 3.702397 6.235242 5.549648 43 H 4.950102 5.346897 7.144501 5.831238 3.498585 44 H 6.419992 4.446146 4.796319 7.181422 6.979360 45 H 6.339325 6.845397 8.564274 6.879348 4.850026 46 H 4.532389 5.080769 6.087432 4.612849 3.698062 47 H 8.283566 8.682879 10.364396 8.624577 6.868904 48 H 7.016647 7.394565 8.453133 6.966596 6.129119 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608742 6.747587 0.000000 19 C 1.385581 2.785609 7.972281 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418197 4.103058 6.809812 4.130962 4.722906 22 C 6.634617 7.237748 1.373191 7.995889 8.515457 23 C 2.370772 2.388284 8.606834 1.388908 1.387969 24 C 7.866105 7.703991 1.467808 9.219244 9.080187 25 C 4.583485 4.098609 7.262494 5.181817 4.745931 26 C 9.093470 9.071749 2.508740 10.461131 10.444407 27 C 8.031931 7.449365 2.476685 9.332390 8.826353 28 C 10.276631 10.049845 3.777742 11.634809 11.433416 29 C 9.346392 8.606788 3.756700 10.627015 9.970106 30 C 10.394020 9.846143 4.267507 11.714315 11.222774 31 C 11.732654 11.054489 5.696757 13.036371 12.418702 32 H 2.754104 3.837007 4.316357 3.981996 4.808246 33 H 4.122629 4.470440 3.578362 5.447832 5.721386 34 H 2.913905 4.171442 4.667889 4.197606 5.168460 35 H 4.574478 3.812152 4.068038 5.598459 4.977181 36 H 3.397581 2.968707 5.339139 4.182327 3.826913 37 H 4.575661 4.603041 4.330642 5.541916 5.561464 38 H 3.983906 2.881601 4.847936 5.033955 4.193097 39 H 3.353242 1.084438 6.520218 3.869965 2.151084 40 H 2.154525 3.869361 8.638891 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321687 4.597421 7.073043 3.959612 5.097023 43 H 7.551609 8.273535 2.218441 8.904091 9.539433 44 H 5.464852 4.624644 7.983968 5.941422 5.158421 45 H 9.236175 9.481603 2.741120 10.608032 10.829785 46 H 7.248690 6.472819 2.661148 8.503892 7.838986 47 H 11.220540 11.088752 4.656948 12.588050 12.471327 48 H 9.671662 8.674379 4.626699 10.894543 10.001352 21 22 23 24 25 21 C 0.000000 22 C 6.830915 0.000000 23 C 4.712970 8.823592 0.000000 24 C 7.818130 2.537823 9.737700 0.000000 25 C 2.087147 7.641169 5.230770 7.970367 0.000000 26 C 8.920001 3.035044 11.051848 1.402920 9.145343 27 C 7.923268 3.766521 9.658371 1.403105 7.717660 28 C 9.957459 4.416211 12.139254 2.424540 9.969410 29 C 9.072181 4.950323 10.880100 2.424688 8.672992 30 C 10.029396 5.215542 12.065326 2.799977 9.757802 31 C 11.259720 6.621171 13.324542 4.229256 10.837053 32 H 4.794827 4.235886 4.841729 5.688578 5.922447 33 H 3.252363 3.764122 6.105016 4.580776 3.887727 34 H 2.648849 4.459152 5.152743 5.927748 4.131732 35 H 6.298035 4.864040 5.739787 4.855323 6.446912 36 H 5.964619 5.803991 4.337257 6.372018 6.411039 37 H 6.875162 4.702331 5.954263 5.378801 7.495197 38 H 3.676527 5.578216 5.086712 5.514814 3.138913 39 H 4.574335 7.202073 3.376877 7.304541 4.135083 40 H 4.612959 8.512981 2.163377 9.950799 5.907857 41 H 5.540608 9.384137 2.145529 9.744868 5.232630 42 H 1.080805 6.891304 4.799884 8.200872 3.147107 43 H 7.560208 1.081076 9.794801 2.946590 8.434240 44 H 3.132076 8.475682 5.778778 8.555202 1.081067 45 H 9.111721 2.745395 11.316582 2.163512 9.562261 46 H 7.257993 4.022658 8.734263 2.146587 6.942334 47 H 10.845778 5.084065 13.141092 3.409975 10.917029 48 H 9.366022 5.891496 11.014406 3.410213 8.734606 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812627 6.127969 8.077156 7.506250 8.384047 33 H 5.692843 4.836600 6.776297 6.072249 6.942389 34 H 6.976415 6.361799 8.189926 7.671530 8.499656 35 H 6.175505 4.653175 7.112675 5.833087 6.969412 36 H 7.656980 6.333594 8.709463 7.566458 8.673582 37 H 6.515639 5.584486 7.613273 6.829171 7.753758 38 H 6.857551 5.123416 7.696290 6.194128 7.411251 39 H 8.699359 6.870710 9.568418 7.934344 9.231989 40 H 11.136052 10.171206 12.359095 11.493719 12.526812 41 H 11.131782 9.360251 12.045737 10.422737 11.726782 42 H 9.237777 8.468653 10.358264 9.676415 10.560769 43 H 2.933862 4.309151 4.265563 5.311129 5.296179 44 H 9.732515 8.151775 10.447830 8.987455 10.109505 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254309 3.315311 0.000000 34 H 9.860554 2.586412 1.779276 0.000000 35 H 8.209488 3.061822 4.262399 4.716026 0.000000 36 H 9.948451 2.505692 4.735634 4.530748 1.776280 37 H 9.061021 2.487798 4.900106 4.856848 1.774644 38 H 8.572999 4.032778 2.551114 3.470922 3.471070 39 H 10.371389 4.285234 4.506256 4.628189 3.475859 40 H 13.875748 4.519556 6.127139 4.669931 6.483466 41 H 12.857394 5.783724 6.574140 6.173509 5.530225 42 H 11.839559 4.719929 3.649179 2.548088 6.703195 43 H 6.631089 5.175624 4.582824 5.225087 5.926549 44 H 11.093448 6.855923 4.776514 5.183204 7.044357 45 H 4.584413 6.847276 5.922268 7.009764 6.633277 46 H 4.601479 5.550369 4.326310 5.843805 3.811787 47 H 2.671109 8.960847 7.679336 9.041088 8.128087 48 H 2.673002 8.033470 6.550632 8.193944 6.060846 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812841 0.000000 39 H 3.090800 4.641435 2.413449 0.000000 40 H 5.004392 6.210147 6.009138 4.953679 0.000000 41 H 4.483353 6.254673 4.749605 2.504938 4.301250 42 H 6.199534 7.012996 4.499667 5.237223 4.204091 43 H 6.850909 5.680137 6.555628 8.257517 9.355005 44 H 7.085540 8.241591 3.658946 4.495533 6.698032 45 H 7.966143 6.713262 7.401888 9.220411 11.195451 46 H 5.504490 4.984675 4.192077 5.839705 9.393570 47 H 9.695149 8.521304 8.735853 10.632251 13.276070 48 H 7.813715 7.251167 6.270342 7.896641 11.817907 41 42 43 44 45 41 H 0.000000 42 H 6.003682 0.000000 43 H 10.426753 7.554466 0.000000 44 H 5.441007 4.163721 9.271374 0.000000 45 H 11.588568 9.308061 2.291570 10.231731 0.000000 46 H 8.329002 7.866807 4.771075 7.348409 4.296628 47 H 13.103846 11.201905 4.726096 11.404340 2.462559 48 H 10.348265 10.060809 6.330362 8.927307 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864657 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3650405080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3106965969 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2237. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 2237. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1461 484. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000331 -0.000000814 -0.000000580 2 9 0.000000232 -0.000000266 0.000000294 3 9 -0.000000292 0.000000899 0.000000892 4 8 -0.000000154 0.000000386 0.000000255 5 7 0.000000153 -0.000000000 0.000000988 6 7 -0.000000065 -0.000000177 -0.000000589 7 7 0.000000252 0.000000244 0.000001007 8 7 0.000000399 -0.000000036 0.000001753 9 7 -0.000000232 -0.000000133 -0.000001072 10 6 -0.000000013 0.000000086 0.000000116 11 6 -0.000000124 0.000000004 -0.000000291 12 6 0.000000237 -0.000000247 0.000000480 13 6 -0.000000142 0.000000341 0.000000339 14 6 -0.000000294 0.000000299 -0.000000620 15 6 0.000000125 -0.000000313 -0.000000478 16 6 0.000000079 0.000000136 0.000000397 17 6 -0.000000267 0.000000729 0.000000579 18 6 0.000000016 -0.000000515 -0.000000748 19 6 0.000000031 0.000000302 0.000000681 20 6 -0.000000290 0.000000948 0.000000673 21 6 0.000000317 -0.000000121 0.000001255 22 6 0.000000320 -0.000000900 -0.000000657 23 6 -0.000000301 0.000000722 0.000000642 24 6 0.000000120 -0.000000449 -0.000000726 25 6 0.000000168 0.000000279 0.000001494 26 6 0.000000190 -0.000000718 -0.000000997 27 6 -0.000000156 -0.000000070 -0.000000689 28 6 0.000000087 -0.000000652 -0.000001056 29 6 -0.000000151 0.000000033 -0.000000762 30 6 -0.000000092 -0.000000282 -0.000000916 31 6 -0.000000081 -0.000000186 -0.000001057 32 1 0.000000043 -0.000000203 -0.000000322 33 1 0.000000300 -0.000000332 0.000000373 34 1 0.000000366 -0.000000450 0.000000401 35 1 -0.000000424 0.000000464 -0.000000566 36 1 -0.000000389 0.000000506 -0.000000464 37 1 -0.000000338 0.000000186 -0.000000919 38 1 -0.000000129 0.000000430 0.000000505 39 1 -0.000000414 0.000000904 0.000000473 40 1 0.000000049 0.000000135 0.000000629 41 1 -0.000000524 0.000001256 0.000000770 42 1 0.000000558 -0.000000372 0.000001135 43 1 0.000000440 -0.000001183 -0.000000822 44 1 0.000000149 0.000000532 0.000001710 45 1 0.000000290 -0.000000994 -0.000001130 46 1 -0.000000236 0.000000154 -0.000000484 47 1 0.000000176 -0.000000864 -0.000001266 48 1 -0.000000323 0.000000303 -0.000000631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001753 RMS 0.000000589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000029 Search for a local minimum. Step number 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 16 112 DE= -2.41D-11 DEPred=-1.80D-12 R= 1.34D+01 Trust test= 1.34D+01 RLast= 3.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00152 0.00356 0.00374 0.00487 0.00549 Eigenvalues --- 0.00851 0.01006 0.01328 0.01434 0.01523 Eigenvalues --- 0.01812 0.01871 0.01918 0.02049 0.02061 Eigenvalues --- 0.02122 0.02132 0.02157 0.02164 0.02172 Eigenvalues --- 0.02178 0.02196 0.02201 0.02215 0.02223 Eigenvalues --- 0.02243 0.02244 0.02255 0.02264 0.02444 Eigenvalues --- 0.02480 0.02507 0.02708 0.02823 0.04007 Eigenvalues --- 0.04789 0.04990 0.05078 0.05498 0.05650 Eigenvalues --- 0.05678 0.05701 0.05976 0.06484 0.06690 Eigenvalues --- 0.07434 0.07990 0.08316 0.09212 0.12488 Eigenvalues --- 0.14607 0.15173 0.15845 0.15950 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16018 Eigenvalues --- 0.16042 0.16093 0.16247 0.16615 0.17070 Eigenvalues --- 0.17432 0.19604 0.20435 0.21842 0.22253 Eigenvalues --- 0.22696 0.22825 0.23394 0.23900 0.24101 Eigenvalues --- 0.24604 0.24758 0.24842 0.24997 0.25075 Eigenvalues --- 0.25211 0.25768 0.25860 0.26469 0.27395 Eigenvalues --- 0.28283 0.29090 0.29604 0.31692 0.32083 Eigenvalues --- 0.32872 0.33524 0.34234 0.34446 0.34468 Eigenvalues --- 0.34483 0.34636 0.34813 0.35072 0.35333 Eigenvalues --- 0.35356 0.35378 0.35442 0.35491 0.35547 Eigenvalues --- 0.35677 0.35902 0.36008 0.36152 0.36221 Eigenvalues --- 0.37283 0.41212 0.42170 0.42378 0.42703 Eigenvalues --- 0.42983 0.44762 0.45154 0.45416 0.46020 Eigenvalues --- 0.46499 0.46677 0.47010 0.47475 0.47863 Eigenvalues --- 0.48697 0.49082 0.49747 0.50359 0.52623 Eigenvalues --- 0.52834 0.54044 0.55217 0.56300 0.60645 Eigenvalues --- 0.64551 0.66056 1.26308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.28705412D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.51528963D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003098 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 -0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 -0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 -0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 -0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59495 0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65149 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 -0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 0.00000 0.00000 -0.00000 -0.00000 1.86151 A3 2.09060 0.00000 0.00000 -0.00000 -0.00000 2.09060 A4 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 -0.00000 0.00000 -0.00000 -0.00000 2.26832 A6 1.95702 -0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 -0.00000 0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 0.00000 0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 0.00000 0.00000 -0.00000 -0.00000 1.90030 A11 1.93689 -0.00000 0.00000 0.00000 0.00000 1.93689 A12 1.92264 -0.00000 0.00000 -0.00000 -0.00000 1.92264 A13 1.90726 0.00000 0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.94453 -0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 -0.00000 0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 0.00000 0.00000 -0.00000 -0.00000 1.92505 A19 1.91038 -0.00000 0.00000 -0.00000 -0.00000 1.91038 A20 1.88470 0.00000 0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 0.00000 0.00000 0.00000 0.00000 1.91835 A22 1.90272 -0.00000 0.00000 0.00000 0.00000 1.90272 A23 1.88349 -0.00000 0.00000 -0.00000 -0.00000 1.88349 A24 1.89623 -0.00000 0.00000 -0.00000 -0.00000 1.89623 A25 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90749 0.00000 0.00000 -0.00000 -0.00000 1.90749 A27 2.14424 -0.00000 0.00000 -0.00000 -0.00000 2.14424 A28 2.10457 -0.00000 0.00000 0.00000 0.00000 2.10457 A29 2.03435 0.00000 0.00000 0.00000 0.00000 2.03435 A30 1.91942 0.00000 0.00000 0.00000 0.00000 1.91942 A31 1.92874 0.00000 0.00000 -0.00000 -0.00000 1.92874 A32 1.92369 -0.00000 0.00000 -0.00000 -0.00000 1.92369 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89706 A35 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12173 -0.00000 0.00000 0.00000 0.00000 2.12173 A38 2.17768 -0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04553 0.00000 0.00000 0.00000 0.00000 2.04553 A41 2.15577 0.00000 0.00000 -0.00000 -0.00000 2.15577 A42 2.13191 0.00000 0.00000 0.00000 0.00000 2.13192 A43 2.05488 -0.00000 0.00000 0.00000 0.00000 2.05488 A44 2.09637 -0.00000 0.00000 -0.00000 -0.00000 2.09637 A45 2.00160 0.00000 0.00000 -0.00000 -0.00000 2.00160 A46 2.07282 0.00000 0.00000 -0.00000 -0.00000 2.07282 A47 2.20865 -0.00000 0.00000 0.00000 0.00000 2.20865 A48 2.04913 -0.00000 0.00000 0.00000 0.00000 2.04913 A49 2.11211 0.00000 0.00000 0.00000 0.00000 2.11211 A50 2.12194 -0.00000 0.00000 -0.00000 -0.00000 2.12194 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12322 0.00000 0.00000 -0.00000 -0.00000 2.12322 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 1.92807 -0.00000 0.00000 -0.00000 -0.00000 1.92807 A55 2.14073 -0.00000 0.00000 -0.00000 -0.00000 2.14073 A56 2.21437 0.00000 0.00000 0.00000 0.00000 2.21437 A57 1.92199 -0.00000 0.00000 0.00000 0.00000 1.92199 A58 2.11025 -0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00560 D121 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-9.680128D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664396 2.622766 2 9 0 -3.555852 -0.969131 1.768335 3 9 0 -6.961811 -0.892982 -1.449288 4 8 0 -0.770954 0.251598 -1.224663 5 7 0 -2.109163 1.983783 0.749149 6 7 0 1.548944 -1.080073 0.259549 7 7 0 -1.832922 2.689719 -0.368488 8 7 0 -3.694819 3.487529 0.625659 9 7 0 8.590534 0.979988 -1.725808 10 6 0 -1.492860 -0.226081 -0.115077 11 6 0 -0.877928 -1.596626 0.293739 12 6 0 -1.355128 0.789131 1.047530 13 6 0 -2.971500 -0.419446 -0.464914 14 6 0 -0.803466 -2.546277 -0.903100 15 6 0 0.481907 -1.425984 0.908977 16 6 0 -3.932427 -0.776905 0.480844 17 6 0 -3.422347 -0.231623 -1.772449 18 6 0 2.645811 -0.977208 1.082635 19 6 0 -5.275402 -0.941794 0.182406 20 6 0 -4.759810 -0.387368 -2.124196 21 6 0 -3.227286 2.461605 1.316817 22 6 0 2.399120 -1.256210 2.404360 23 6 0 -5.667103 -0.739842 -1.134732 24 6 0 3.931035 -0.573823 0.499593 25 6 0 -2.812052 3.580253 -0.395606 26 6 0 5.129827 -0.655450 1.223762 27 6 0 3.964130 -0.089752 -0.816950 28 6 0 6.329465 -0.255653 0.656737 29 6 0 5.158994 0.311266 -1.394569 30 6 0 6.349584 0.232042 -0.658457 31 6 0 7.584884 0.644215 -1.247513 32 1 0 -1.542632 -2.019849 1.054481 33 1 0 -0.300450 1.052196 1.158489 34 1 0 -1.726033 0.385125 1.988282 35 1 0 -0.126060 -2.143093 -1.657140 36 1 0 -1.792344 -2.676699 -1.350658 37 1 0 -0.432892 -3.524753 -0.586518 38 1 0 -0.969630 1.204767 -1.298563 39 1 0 -2.689632 0.037797 -2.525143 40 1 0 -5.988798 -1.215297 0.951090 41 1 0 -5.101276 -0.239679 -3.142958 42 1 0 -3.649758 2.040199 2.217968 43 1 0 3.081133 -1.233117 3.242841 44 1 0 -2.880769 4.322622 -1.178468 45 1 0 5.131360 -1.046982 2.236293 46 1 0 3.035153 -0.032141 -1.374389 47 1 0 7.254498 -0.322837 1.220376 48 1 0 5.179390 0.688054 -2.412251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443492 0.000000 3 F 8.753986 4.686091 0.000000 4 O 4.558925 4.266601 6.299780 0.000000 5 N 4.998837 3.442579 6.054510 2.947406 0.000000 6 N 2.562469 5.324255 8.682631 3.059111 4.796736 7 N 5.879787 4.574023 6.348966 2.793787 1.350469 8 N 7.090677 4.602917 5.845299 4.737502 2.188791 9 N 9.348452 12.788385 15.667160 9.403145 11.027988 10 C 3.819709 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367644 2.394352 3.813485 12 C 3.595585 2.907616 6.363843 2.406878 1.443882 13 C 4.992524 2.372978 4.137125 2.422793 2.827205 14 C 3.952137 4.147239 6.399759 2.816482 4.995620 15 C 1.750776 4.153398 7.826522 2.989375 4.285523 16 C 5.224041 1.355136 3.593890 3.736507 3.319289 17 C 6.226582 3.619240 3.615195 2.750174 3.604293 18 C 2.538183 6.239461 9.936001 4.302077 5.611458 19 C 6.539887 2.339395 2.347080 4.867657 4.348018 20 C 7.383136 4.115794 2.357955 4.138649 4.572132 21 C 5.877050 3.475885 5.731602 4.168552 1.341924 22 C 1.713894 5.995718 10.129637 5.049025 5.793263 23 C 7.492604 3.596909 1.341143 4.996331 4.860666 24 C 3.977812 7.603911 11.070415 5.075734 6.564116 25 C 7.021220 5.092423 6.191976 3.991661 2.086440 26 C 4.708228 8.708385 12.385851 6.452653 7.719701 27 C 4.964740 8.000446 10.973660 4.764847 6.605839 28 C 6.082119 9.973174 13.472177 7.362942 8.731212 29 C 6.284175 9.359056 12.180604 5.932681 7.760087 30 C 6.762410 10.268875 13.382239 7.143040 8.752163 31 C 8.187733 11.653936 14.629081 8.365088 9.987775 32 H 2.799489 2.380473 6.075046 3.308996 4.055029 33 H 3.259629 3.880118 7.413362 2.557684 2.075297 34 H 3.275448 2.287056 6.392481 3.354552 2.058627 35 H 4.394583 4.987539 6.952227 2.517433 5.172430 36 H 4.823997 3.969114 5.469438 3.103874 5.121489 37 H 3.893217 4.672196 7.092063 3.844781 5.910825 38 H 5.153870 4.562921 6.350551 0.976454 2.469520 39 H 6.420448 4.494240 4.502813 2.327721 3.852894 40 H 6.956523 2.578316 2.610068 5.840512 5.032540 41 H 8.336566 5.200119 2.599406 4.761606 5.389342 42 H 5.765099 3.044184 5.746478 4.830974 2.129330 43 H 2.451459 6.803928 11.090198 6.082890 6.595918 44 H 7.966712 6.094426 6.628029 4.585487 3.127499 45 H 4.442547 8.700155 12.643259 6.964326 7.988887 46 H 4.885520 7.361794 10.034238 3.819603 5.919235 47 H 6.788877 10.843506 14.476036 8.409285 9.655087 48 H 7.107345 9.824867 12.281519 6.083374 8.049619 6 7 8 9 10 6 N 0.000000 7 N 5.103214 0.000000 8 N 6.963769 2.256432 0.000000 9 N 7.600623 10.649598 12.757235 0.000000 10 C 3.181544 2.946481 4.380435 10.282212 0.000000 11 C 2.481472 4.441094 5.821828 10.018447 1.556813 12 C 3.542383 2.417774 3.596315 10.326859 1.549607 13 C 4.625548 3.312487 4.120315 11.714474 1.531715 14 C 3.005884 5.362952 6.863224 10.067702 2.545497 15 C 1.296140 4.891766 6.455070 8.858929 2.527482 16 C 5.494207 4.140866 4.273504 12.836687 2.570995 17 C 5.437151 3.609933 4.433650 12.073917 2.543586 18 C 1.375197 5.967509 7.768287 6.859862 4.373477 19 C 6.826183 5.034087 4.723729 14.127940 3.861135 20 C 6.779562 4.595394 4.869367 13.426096 3.838689 21 C 6.039345 2.199214 1.322424 12.292828 3.504599 22 C 2.313879 6.416325 7.924830 7.771259 4.749341 23 C 7.357385 5.200957 4.985935 14.373148 4.327580 24 C 2.447093 6.680380 8.640840 5.392371 5.469679 25 C 6.416086 1.323813 1.353091 11.770717 4.038210 26 C 3.732657 7.887033 9.767107 4.832299 6.770290 27 C 2.823598 6.444563 8.575404 4.834664 5.503631 28 C 4.867320 8.737899 10.700404 3.509382 7.860366 29 C 4.207658 7.456324 9.620809 3.511748 6.795072 30 C 5.060684 8.548548 10.636596 2.592396 7.874584 31 C 6.455771 9.677389 11.782398 1.163117 9.189411 32 H 3.327603 4.928402 5.928492 10.927492 2.141949 33 H 2.962250 2.713230 4.211472 9.347405 2.162824 34 H 3.982562 3.298021 3.918899 10.980886 2.202739 35 H 2.758504 5.284891 7.046355 9.259447 2.814433 36 H 4.038092 5.455708 6.747069 11.014366 2.760774 37 H 3.258828 6.373953 7.828259 10.149527 3.496716 38 H 3.740511 1.953305 4.042313 9.572345 1.929180 39 H 5.193233 3.523890 4.778975 11.347634 2.703758 40 H 7.570606 5.853353 5.242597 14.984725 4.725327 41 H 7.517229 5.192416 5.483855 13.818884 4.710510 42 H 6.371657 3.226844 2.152265 12.903571 3.902734 43 H 3.357240 7.251089 8.663006 7.742015 5.762912 44 H 7.132977 2.102480 2.148239 11.960918 4.873170 45 H 4.091737 8.321602 10.052729 5.636731 7.076942 46 H 2.444735 5.667320 7.853712 5.657752 4.703869 47 H 5.835233 9.704700 11.608622 3.487455 8.849242 48 H 4.841995 7.573384 9.788643 3.491752 7.115586 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851801 4.482293 17 C 3.550554 3.642473 1.395775 3.601656 4.884644 18 C 3.663710 4.373636 5.853220 4.278158 2.216762 19 C 4.447356 4.371851 2.449455 4.873490 5.823139 20 C 4.730510 4.799568 2.439733 4.669542 6.144466 21 C 4.799522 2.524810 3.397124 5.990144 5.388674 22 C 3.912754 4.485396 6.146256 4.781226 2.437354 23 C 5.070583 5.068841 2.795994 5.193441 6.515970 24 C 4.920836 5.486474 6.971306 5.317295 3.576347 25 C 5.569211 3.463471 4.003476 6.467329 6.133068 26 C 6.151737 6.646240 8.278818 6.580481 4.721860 27 C 5.191322 5.704667 6.952381 5.363946 4.109771 28 C 7.340061 7.765132 9.369786 7.652369 5.968855 29 C 6.552470 6.973233 8.216029 6.630084 5.495407 30 C 7.515825 7.910962 9.345828 7.677567 6.295675 31 C 8.889095 9.231037 10.638660 8.981218 7.706391 32 H 1.095297 2.815240 2.628976 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610693 34 H 2.741914 1.088946 2.866478 4.219519 3.052870 35 H 2.160986 4.174181 3.533962 1.090877 2.732915 36 H 2.169506 4.237268 2.696320 1.093251 3.441287 37 H 2.165775 4.704277 4.012760 1.093144 2.734628 38 H 3.223607 2.413611 2.709340 3.775491 3.728411 39 H 3.728231 3.887081 2.129099 3.586933 4.898418 40 H 5.167061 5.049548 3.426738 5.665439 6.474272 41 H 5.611493 5.714215 3.426394 5.367358 6.999816 42 H 4.961068 2.863638 3.702397 6.235239 5.549644 43 H 4.950101 5.346896 7.144500 5.831237 3.498585 44 H 6.419989 4.446145 4.796311 7.181420 6.979362 45 H 6.339335 6.845363 8.564267 6.879377 4.850033 46 H 4.532380 5.080821 6.087449 4.612807 3.698056 47 H 8.283571 8.682857 10.364390 8.624594 6.868907 48 H 7.016640 7.394607 8.453146 6.966563 6.129115 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785608 7.972281 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418191 4.103059 6.809812 4.130955 4.722906 22 C 6.634616 7.237747 1.373191 7.995887 8.515455 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866106 7.703992 1.467808 9.219246 9.080188 25 C 4.583474 4.098604 7.262500 5.181804 4.745924 26 C 9.093466 9.071746 2.508741 10.461128 10.444406 27 C 8.031940 7.449372 2.476685 9.332397 8.826358 28 C 10.276628 10.049844 3.777743 11.634806 11.433414 29 C 9.346401 8.606795 3.756700 10.627023 9.970111 30 C 10.394023 9.846146 4.267508 11.714317 11.222776 31 C 11.732658 11.054491 5.696758 13.036374 12.418704 32 H 2.754104 3.837005 4.316358 3.981995 4.808244 33 H 4.122629 4.470439 3.578363 5.447832 5.721386 34 H 2.913908 4.171445 4.667886 4.197609 5.168464 35 H 4.574480 3.812154 4.068037 5.598461 4.977183 36 H 3.397582 2.968705 5.339139 4.182328 3.826911 37 H 4.575660 4.603039 4.330643 5.541915 5.561462 38 H 3.983903 2.881597 4.847941 5.033951 4.193093 39 H 3.353242 1.084438 6.520218 3.869964 2.151084 40 H 2.154526 3.869361 8.638892 1.083796 3.413687 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321683 4.597425 7.073041 3.959610 5.097027 43 H 7.551608 8.273534 2.218442 8.904089 9.539432 44 H 5.464840 4.624637 7.983975 5.941407 5.158410 45 H 9.236167 9.481599 2.741122 10.608025 10.829783 46 H 7.248705 6.472831 2.661148 8.503905 7.838995 47 H 11.220534 11.088748 4.656949 12.588045 12.471324 48 H 9.671675 8.674389 4.626699 10.894554 10.001360 21 22 23 24 25 21 C 0.000000 22 C 6.830911 0.000000 23 C 4.712967 8.823591 0.000000 24 C 7.818136 2.537825 9.737702 0.000000 25 C 2.087147 7.641171 5.230759 7.970380 0.000000 26 C 8.919979 3.035042 11.051846 1.402920 9.145325 27 C 7.923311 3.766526 9.658377 1.403105 7.717714 28 C 9.957445 4.416210 12.139252 2.424540 9.969401 29 C 9.072225 4.950328 10.880106 2.424689 8.673049 30 C 10.029412 5.215544 12.065329 2.799978 9.757827 31 C 11.259739 6.621174 13.324545 4.229256 10.837082 32 H 4.794822 4.235886 4.841728 5.688578 5.922442 33 H 3.252364 3.764121 6.105016 4.580780 3.887728 34 H 2.648849 4.459146 5.152747 5.927748 4.131731 35 H 6.298037 4.864039 5.739789 4.855319 6.446914 36 H 5.964616 5.803992 4.337256 6.372016 6.411035 37 H 6.875158 4.702332 5.954262 5.378799 7.495195 38 H 3.676530 5.578218 5.086708 5.514822 3.138915 39 H 4.574339 7.202072 3.376877 7.304542 4.135083 40 H 4.612951 8.512980 2.163377 9.950800 5.907842 41 H 5.540610 9.384135 2.145529 9.744868 5.232625 42 H 1.080805 6.891297 4.799886 8.200875 3.147107 43 H 7.560206 1.081076 9.794800 2.946593 8.434244 44 H 3.132076 8.475685 5.778763 8.555217 1.081067 45 H 9.111674 2.745389 11.316578 2.163513 9.562217 46 H 7.258065 4.022664 8.734273 2.146586 6.942421 47 H 10.845747 5.084063 13.141088 3.409975 10.917002 48 H 9.366089 5.891502 11.014415 3.410213 8.734690 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812631 6.127965 8.077159 7.506246 8.384047 33 H 5.692822 4.836636 6.776283 6.072282 6.942399 34 H 6.976395 6.361822 8.189912 7.671553 8.499661 35 H 6.175518 4.653148 7.112683 5.833062 6.969404 36 H 7.656993 6.333572 8.709471 7.566436 8.673575 37 H 6.515662 5.584455 7.613289 6.829141 7.753752 38 H 6.857543 5.123448 7.696286 6.194157 7.411263 39 H 8.699357 6.870716 9.568416 7.934350 9.231992 40 H 11.136049 10.171214 12.359093 11.493727 12.526815 41 H 11.131782 9.360255 12.045737 10.422741 11.726783 42 H 9.237753 8.468690 10.358247 9.676453 10.560781 43 H 2.933857 4.309161 4.265563 5.311139 5.296186 44 H 9.732500 8.151833 10.447823 8.987517 10.109533 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395079 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254320 3.315312 0.000000 34 H 9.860561 2.586411 1.779276 0.000000 35 H 8.209479 3.061822 4.262399 4.716026 0.000000 36 H 9.948443 2.505693 4.735633 4.530748 1.776280 37 H 9.061012 2.487797 4.900107 4.856845 1.774644 38 H 8.573012 4.032777 2.551115 3.470923 3.471073 39 H 10.371391 4.285233 4.506256 4.628192 3.475861 40 H 13.875752 4.519556 6.127140 4.669935 6.483469 41 H 12.857396 5.783722 6.574140 6.173513 5.530227 42 H 11.839574 4.719923 3.649179 2.548087 6.703196 43 H 6.631095 5.175623 4.582825 5.225081 5.926547 44 H 11.093482 6.855918 4.776516 5.183203 7.044360 45 H 4.584412 6.847285 5.922227 7.009727 6.633305 46 H 4.601479 5.550361 4.326373 5.843847 3.811736 47 H 2.671109 8.960852 7.679309 9.041063 8.128104 48 H 2.673002 8.033464 6.550682 8.193980 6.060807 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968041 4.812842 0.000000 39 H 3.090797 4.641433 2.413446 0.000000 40 H 5.004394 6.210146 6.009135 4.953679 0.000000 41 H 4.483350 6.254670 4.749601 2.504938 4.301250 42 H 6.199532 7.012992 4.499670 5.237228 4.204087 43 H 6.850908 5.680137 6.555632 8.257517 9.355004 44 H 7.085535 8.241589 3.658948 4.495530 6.698015 45 H 7.966170 6.713308 7.401868 9.220408 11.195445 46 H 5.504450 4.984618 4.192132 5.839716 9.393583 47 H 9.695166 8.521332 8.735840 10.632248 13.276065 48 H 7.813681 7.251120 6.270385 7.896650 11.817919 41 42 43 44 45 41 H 0.000000 42 H 6.003688 0.000000 43 H 10.426752 7.554460 0.000000 44 H 5.440998 4.163721 9.271380 0.000000 45 H 11.588568 9.308010 2.291553 10.231689 0.000000 46 H 8.329008 7.866871 4.771087 7.348502 4.296628 47 H 13.103844 11.201872 4.726092 11.404314 2.462558 48 H 10.348270 10.060868 6.330374 8.927399 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864661 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3650457401 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3107018183 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3617 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1461 484. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000319 -0.000000866 -0.000000509 2 9 0.000000202 -0.000000283 0.000000389 3 9 -0.000000310 0.000000903 0.000000858 4 8 -0.000000236 0.000000398 0.000000154 5 7 0.000000329 -0.000000166 0.000000764 6 7 -0.000000009 -0.000000265 -0.000000451 7 7 -0.000000156 0.000000166 0.000001313 8 7 0.000000202 0.000000215 0.000001424 9 7 -0.000000234 -0.000000115 -0.000001056 10 6 -0.000000050 0.000000254 0.000000276 11 6 0.000000080 -0.000000178 -0.000000313 12 6 0.000000261 -0.000000148 0.000000443 13 6 -0.000000035 0.000000291 0.000000450 14 6 -0.000000357 0.000000345 -0.000000513 15 6 0.000000020 -0.000000246 -0.000000606 16 6 0.000000049 0.000000144 0.000000392 17 6 -0.000000332 0.000000766 0.000000396 18 6 0.000000298 -0.000000509 -0.000000604 19 6 -0.000000198 0.000000317 0.000000430 20 6 -0.000000424 0.000000935 0.000000659 21 6 0.000000699 -0.000000303 0.000001358 22 6 0.000000278 -0.000000828 -0.000000863 23 6 -0.000000078 0.000000698 0.000000899 24 6 -0.000000019 -0.000000419 -0.000000844 25 6 0.000000467 0.000000400 0.000001373 26 6 -0.000000005 -0.000000771 -0.000001039 27 6 -0.000000150 -0.000000096 -0.000000465 28 6 0.000000077 -0.000000733 -0.000000909 29 6 -0.000000463 0.000000032 -0.000000821 30 6 -0.000000198 -0.000000296 -0.000000858 31 6 0.000000228 -0.000000108 -0.000001247 32 1 0.000000029 -0.000000213 -0.000000303 33 1 0.000000223 -0.000000307 0.000000377 34 1 0.000000356 -0.000000495 0.000000409 35 1 -0.000000390 0.000000489 -0.000000603 36 1 -0.000000409 0.000000498 -0.000000469 37 1 -0.000000322 0.000000181 -0.000000957 38 1 -0.000000068 0.000000411 0.000000562 39 1 -0.000000380 0.000000907 0.000000450 40 1 0.000000131 0.000000143 0.000000657 41 1 -0.000000500 0.000001257 0.000000779 42 1 0.000000438 -0.000000434 0.000001268 43 1 0.000000449 -0.000001135 -0.000000879 44 1 0.000000063 0.000000571 0.000001742 45 1 0.000000331 -0.000001070 -0.000001123 46 1 -0.000000168 0.000000201 -0.000000504 47 1 0.000000268 -0.000000905 -0.000001227 48 1 -0.000000305 0.000000367 -0.000000658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001742 RMS 0.000000596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000396 RMS 0.000000065 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 16 113 DE= -3.23D-11 DEPred=-9.68D-12 R= 3.34D+00 Trust test= 3.34D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00210 0.00349 0.00373 0.00486 0.00548 Eigenvalues --- 0.00857 0.01006 0.01294 0.01428 0.01523 Eigenvalues --- 0.01811 0.01871 0.01918 0.02048 0.02061 Eigenvalues --- 0.02122 0.02132 0.02155 0.02164 0.02173 Eigenvalues --- 0.02178 0.02196 0.02201 0.02215 0.02223 Eigenvalues --- 0.02242 0.02244 0.02255 0.02264 0.02444 Eigenvalues --- 0.02473 0.02508 0.02708 0.02829 0.04004 Eigenvalues --- 0.04788 0.04981 0.05058 0.05461 0.05648 Eigenvalues --- 0.05670 0.05701 0.05955 0.06488 0.06669 Eigenvalues --- 0.07382 0.07988 0.08315 0.09211 0.12446 Eigenvalues --- 0.14601 0.15002 0.15833 0.15947 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16017 Eigenvalues --- 0.16046 0.16092 0.16238 0.16596 0.17062 Eigenvalues --- 0.17408 0.19610 0.20420 0.21798 0.22227 Eigenvalues --- 0.22665 0.22792 0.23386 0.23878 0.24086 Eigenvalues --- 0.24588 0.24737 0.24840 0.24997 0.25068 Eigenvalues --- 0.25199 0.25759 0.25859 0.26463 0.27375 Eigenvalues --- 0.28285 0.29071 0.29610 0.31675 0.32084 Eigenvalues --- 0.32837 0.33517 0.34232 0.34446 0.34468 Eigenvalues --- 0.34483 0.34636 0.34816 0.35067 0.35330 Eigenvalues --- 0.35353 0.35376 0.35440 0.35490 0.35547 Eigenvalues --- 0.35669 0.35902 0.36006 0.36157 0.36230 Eigenvalues --- 0.37292 0.41231 0.42253 0.42359 0.42573 Eigenvalues --- 0.42979 0.44751 0.45094 0.45407 0.45968 Eigenvalues --- 0.46492 0.46661 0.46984 0.47475 0.47877 Eigenvalues --- 0.48667 0.49020 0.49736 0.50371 0.52621 Eigenvalues --- 0.52817 0.54046 0.55166 0.56290 0.60627 Eigenvalues --- 0.64540 0.65951 1.26268 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-5.86438190D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09864304D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004249 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 -0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 -0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 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1.86151 A3 2.09060 -0.00000 0.00000 0.00000 0.00000 2.09060 A4 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 -0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 -0.00000 0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 -0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 -0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 -0.00000 0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 -0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88471 A21 1.91835 -0.00000 0.00000 -0.00000 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-0.00560 -0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 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=-2.856515D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748935 -1.664390 2.622775 2 9 0 -3.555853 -0.969123 1.768343 3 9 0 -6.961813 -0.892991 -1.449279 4 8 0 -0.770955 0.251581 -1.224668 5 7 0 -2.109157 1.983786 0.749128 6 7 0 1.548942 -1.080077 0.259553 7 7 0 -1.832910 2.689713 -0.368514 8 7 0 -3.694801 3.487544 0.625624 9 7 0 8.590525 0.980018 -1.725797 10 6 0 -1.492861 -0.226088 -0.115077 11 6 0 -0.877930 -1.596631 0.293750 12 6 0 -1.355127 0.789134 1.047521 13 6 0 -2.971502 -0.419454 -0.464911 14 6 0 -0.803470 -2.546291 -0.903082 15 6 0 0.481906 -1.425985 0.908985 16 6 0 -3.932428 -0.776906 0.480850 17 6 0 -3.422349 -0.231639 -1.772447 18 6 0 2.645809 -0.977209 1.082638 19 6 0 -5.275403 -0.941794 0.182414 20 6 0 -4.759813 -0.387384 -2.124192 21 6 0 -3.227277 2.461622 1.316791 22 6 0 2.399121 -1.256204 2.404364 23 6 0 -5.667105 -0.739850 -1.134725 24 6 0 3.931032 -0.573823 0.499594 25 6 0 -2.812032 3.580254 -0.395639 26 6 0 5.129835 -0.655524 1.223737 27 6 0 3.964114 -0.089674 -0.816920 28 6 0 6.329473 -0.255720 0.656713 29 6 0 5.158976 0.311352 -1.394537 30 6 0 6.349578 0.232056 -0.658451 31 6 0 7.584877 0.644238 -1.247506 32 1 0 -1.542633 -2.019847 1.054495 33 1 0 -0.300449 1.052196 1.158481 34 1 0 -1.726036 0.385137 1.988275 35 1 0 -0.126067 -2.143110 -1.657127 36 1 0 -1.792350 -2.676716 -1.350636 37 1 0 -0.432894 -3.524763 -0.586495 38 1 0 -0.969625 1.204750 -1.298573 39 1 0 -2.689634 0.037775 -2.525143 40 1 0 -5.988799 -1.215292 0.951101 41 1 0 -5.101279 -0.239701 -3.142954 42 1 0 -3.649753 2.040225 2.217944 43 1 0 3.081137 -1.233101 3.242843 44 1 0 -2.880743 4.322618 -1.178506 45 1 0 5.131377 -1.047124 2.236241 46 1 0 3.035128 -0.032010 -1.374339 47 1 0 7.254515 -0.322961 1.220330 48 1 0 5.179362 0.688201 -2.412196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443495 0.000000 3 F 8.753989 4.686091 0.000000 4 O 4.558928 4.266602 6.299780 0.000000 5 N 4.998843 3.442587 6.054512 2.947404 0.000000 6 N 2.562470 5.324255 8.682630 3.059109 4.796732 7 N 5.879791 4.574032 6.348974 2.793785 1.350469 8 N 7.090685 4.602933 5.845313 4.737501 2.188791 9 N 9.348450 12.788380 15.667158 9.403141 11.027965 10 C 3.819711 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367645 2.394353 3.813486 12 C 3.595591 2.907618 6.363842 2.406878 1.443882 13 C 4.992526 2.372978 4.137125 2.422793 2.827206 14 C 3.952136 4.147238 6.399759 2.816480 4.995619 15 C 1.750776 4.153399 7.826522 2.989375 4.285523 16 C 5.224043 1.355136 3.593891 3.736507 3.319293 17 C 6.226585 3.619240 3.615195 2.750173 3.604292 18 C 2.538183 6.239461 9.936001 4.302077 5.611455 19 C 6.539889 2.339395 2.347080 4.867657 4.348023 20 C 7.383139 4.115795 2.357955 4.138648 4.572132 21 C 5.877059 3.475898 5.731608 4.168550 1.341924 22 C 1.713894 5.995720 10.129639 5.049027 5.793265 23 C 7.492606 3.596909 1.341144 4.996330 4.860668 24 C 3.977811 7.603909 11.070414 5.075732 6.564108 25 C 7.021225 5.092437 6.191992 3.991660 2.086440 26 C 4.708228 8.708394 12.385853 6.452662 7.719729 27 C 4.964737 8.000432 10.973654 4.764828 6.605782 28 C 6.082118 9.973181 13.472179 7.362949 8.731231 29 C 6.284172 9.359042 12.180598 5.932664 7.760032 30 C 6.762407 10.268871 13.382237 7.143036 8.752144 31 C 8.187731 11.653932 14.629080 8.365083 9.987754 32 H 2.799489 2.380473 6.075047 3.308997 4.055032 33 H 3.259632 3.880118 7.413362 2.557687 2.075297 34 H 3.275459 2.287055 6.392477 3.354552 2.058628 35 H 4.394584 4.987537 6.952225 2.517429 5.172426 36 H 4.823995 3.969112 5.469438 3.103875 5.121490 37 H 3.893215 4.672197 7.092066 3.844779 5.910826 38 H 5.153870 4.562924 6.350556 0.976455 2.469516 39 H 6.420451 4.494241 4.502813 2.327720 3.852890 40 H 6.956525 2.578315 2.610069 5.840512 5.032545 41 H 8.336568 5.200119 2.599406 4.761606 5.389340 42 H 5.765112 3.044196 5.746479 4.830974 2.129330 43 H 2.451461 6.803930 11.090200 6.082890 6.595918 44 H 7.966716 6.094441 6.628049 4.585486 3.127499 45 H 4.442548 8.700172 12.643262 6.964341 7.988946 46 H 4.885516 7.361770 10.034228 3.819566 5.919139 47 H 6.788878 10.843519 14.476040 8.409297 9.655127 48 H 7.107341 9.824846 12.281511 6.083348 8.049535 6 7 8 9 10 6 N 0.000000 7 N 5.103206 0.000000 8 N 6.963764 2.256432 0.000000 9 N 7.600625 10.649566 12.757198 0.000000 10 C 3.181543 2.946482 4.380438 10.282207 0.000000 11 C 2.481472 4.441095 5.821833 10.018449 1.556813 12 C 3.542381 2.417774 3.596316 10.326845 1.549607 13 C 4.625547 3.312492 4.120323 11.714470 1.531716 14 C 3.005886 5.362951 6.863228 10.067714 2.545496 15 C 1.296140 4.891763 6.455071 8.858929 2.527482 16 C 5.494206 4.140874 4.273518 12.836683 2.570995 17 C 5.437151 3.609936 4.433655 12.073915 2.543586 18 C 1.375197 5.967502 7.768283 6.859861 4.373477 19 C 6.826182 5.034097 4.723746 14.127937 3.861135 20 C 6.779562 4.595399 4.869374 13.426095 3.838689 21 C 6.039342 2.199213 1.322425 12.292800 3.504601 22 C 2.313880 6.416323 7.924831 7.771255 4.749342 23 C 7.357384 5.200965 4.985948 14.373146 4.327580 24 C 2.447093 6.680367 8.640828 5.392371 5.469676 25 C 6.416078 1.323813 1.353091 11.770678 4.038213 26 C 3.732652 7.887058 9.767136 4.832300 6.770299 27 C 2.823605 6.444497 8.575336 4.834664 5.503614 28 C 4.867317 8.737915 10.700423 3.509382 7.860372 29 C 4.207663 7.456258 9.620738 3.511749 6.795056 30 C 5.060684 8.548523 10.636568 2.592397 7.874579 31 C 6.455772 9.677360 11.782365 1.163117 9.189406 32 H 3.327603 4.928404 5.928500 10.927494 2.141950 33 H 2.962247 2.713229 4.211470 9.347390 2.162824 34 H 3.982564 3.298021 3.918900 10.980876 2.202739 35 H 2.758507 5.284886 7.046353 9.259461 2.814431 36 H 4.038094 5.455710 6.747075 11.014379 2.760775 37 H 3.258829 6.373953 7.828264 10.149540 3.496716 38 H 3.740504 1.953301 4.042310 9.572329 1.929180 39 H 5.193232 3.523890 4.778975 11.347633 2.703758 40 H 7.570605 5.853363 5.242616 14.984721 4.725327 41 H 7.517229 5.192420 5.483860 13.818884 4.710510 42 H 6.371657 3.226844 2.152265 12.903548 3.902736 43 H 3.357239 7.251084 8.663005 7.742005 5.762912 44 H 7.132969 2.102480 2.148238 11.960873 4.873174 45 H 4.091726 8.321658 10.052797 5.636733 7.076958 46 H 2.444749 5.667208 7.853601 5.657753 4.703838 47 H 5.835227 9.704737 11.608667 3.487455 8.849253 48 H 4.842003 7.573284 9.788536 3.491753 7.115563 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529642 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851801 4.482293 17 C 3.550555 3.642472 1.395775 3.601657 4.884644 18 C 3.663709 4.373636 5.853220 4.278158 2.216762 19 C 4.447357 4.371852 2.449456 4.873489 5.823140 20 C 4.730511 4.799567 2.439733 4.669543 6.144467 21 C 4.799527 2.524810 3.397128 5.990147 5.388676 22 C 3.912754 4.485400 6.146258 4.781225 2.437355 23 C 5.070583 5.068840 2.795994 5.193441 6.515970 24 C 4.920836 5.486470 6.971304 5.317297 3.576346 25 C 5.569214 3.463472 4.003485 6.467331 6.133067 26 C 6.151731 6.646264 8.278823 6.580461 4.721856 27 C 5.191328 5.704627 6.952368 5.363977 4.109774 28 C 7.340057 7.765148 9.369791 7.652356 5.968852 29 C 6.552475 6.973196 8.216017 6.630113 5.495410 30 C 7.515826 7.910951 9.345825 7.677574 6.295675 31 C 8.889097 9.231024 10.638657 8.981228 7.706391 32 H 1.095297 2.815241 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741916 1.088946 2.866475 4.219520 3.052874 35 H 2.160986 4.174179 3.533959 1.090877 2.732916 36 H 2.169506 4.237268 2.696320 1.093251 3.441287 37 H 2.165775 4.704278 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709344 3.775490 3.728408 39 H 3.728232 3.887079 2.129099 3.586933 4.898418 40 H 5.167060 5.049547 3.426738 5.665438 6.474271 41 H 5.611495 5.714214 3.426394 5.367359 6.999817 42 H 4.961073 2.863639 3.702399 6.235243 5.549649 43 H 4.950102 5.346897 7.144501 5.831238 3.498585 44 H 6.419993 4.446146 4.796322 7.181422 6.979360 45 H 6.339322 6.845410 8.564277 6.879336 4.850023 46 H 4.532392 5.080750 6.087427 4.612865 3.698064 47 H 8.283564 8.682889 10.364399 8.624569 6.868903 48 H 7.016650 7.394550 8.453129 6.966609 6.129120 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608742 6.747587 0.000000 19 C 1.385581 2.785609 7.972281 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418200 4.103060 6.809811 4.130965 4.722908 22 C 6.634617 7.237748 1.373191 7.995889 8.515457 23 C 2.370772 2.388284 8.606834 1.388908 1.387969 24 C 7.866104 7.703991 1.467807 9.219244 9.080187 25 C 4.583488 4.098611 7.262493 5.181821 4.745934 26 C 9.093472 9.071750 2.508740 10.461132 10.444408 27 C 8.031928 7.449363 2.476685 9.332387 8.826352 28 C 10.276632 10.049847 3.777742 11.634810 11.433417 29 C 9.346389 8.606787 3.756699 10.627013 9.970105 30 C 10.394020 9.846144 4.267507 11.714314 11.222774 31 C 11.732654 11.054489 5.696757 13.036371 12.418703 32 H 2.754104 3.837007 4.316357 3.981996 4.808246 33 H 4.122629 4.470440 3.578362 5.447832 5.721386 34 H 2.913905 4.171441 4.667890 4.197605 5.168460 35 H 4.574478 3.812151 4.068039 5.598459 4.977181 36 H 3.397581 2.968707 5.339139 4.182327 3.826913 37 H 4.575662 4.603041 4.330641 5.541917 5.561464 38 H 3.983906 2.881601 4.847935 5.033955 4.193097 39 H 3.353242 1.084438 6.520218 3.869965 2.151084 40 H 2.154525 3.869361 8.638891 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321690 4.597423 7.073043 3.959616 5.097025 43 H 7.551610 8.273535 2.218440 8.904091 9.539433 44 H 5.464856 4.624647 7.983967 5.941426 5.158425 45 H 9.236178 9.481604 2.741119 10.608034 10.829786 46 H 7.248684 6.472815 2.661148 8.503888 7.838983 47 H 11.220543 11.088754 4.656948 12.588053 12.471329 48 H 9.671657 8.674376 4.626699 10.894540 10.001351 21 22 23 24 25 21 C 0.000000 22 C 6.830915 0.000000 23 C 4.712973 8.823592 0.000000 24 C 7.818128 2.537823 9.737700 0.000000 25 C 2.087147 7.641169 5.230774 7.970365 0.000000 26 C 8.920010 3.035045 11.051849 1.402920 9.145351 27 C 7.923252 3.766519 9.658370 1.403105 7.717642 28 C 9.957465 4.416211 12.139255 2.424540 9.969416 29 C 9.072166 4.950321 10.880099 2.424688 8.672974 30 C 10.029391 5.215540 12.065326 2.799977 9.757797 31 C 11.259714 6.621170 13.324543 4.229256 10.837047 32 H 4.794829 4.235886 4.841729 5.688578 5.922449 33 H 3.252363 3.764122 6.105016 4.580775 3.887727 34 H 2.648849 4.459154 5.152742 5.927748 4.131732 35 H 6.298036 4.864041 5.739786 4.855323 6.446911 36 H 5.964621 5.803991 4.337257 6.372018 6.411041 37 H 6.875164 4.702330 5.954264 5.378801 7.495198 38 H 3.676527 5.578215 5.086712 5.514813 3.138913 39 H 4.574336 7.202073 3.376877 7.304541 4.135085 40 H 4.612963 8.512981 2.163377 9.950798 5.907860 41 H 5.540610 9.384137 2.145529 9.744868 5.232633 42 H 1.080805 6.891305 4.799887 8.200871 3.147107 43 H 7.560207 1.081076 9.794801 2.946589 8.434238 44 H 3.132077 8.475682 5.778782 8.555199 1.081067 45 H 9.111739 2.745397 11.316583 2.163512 9.562279 46 H 7.257967 4.022656 8.734260 2.146587 6.942304 47 H 10.845790 5.084066 13.141094 3.409975 10.917043 48 H 9.365999 5.891494 11.014404 3.410213 8.734578 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791790 0.000000 29 C 2.791246 1.386419 2.428840 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718017 3.719402 2.451940 2.453045 1.429281 32 H 6.812625 6.127971 8.077155 7.506251 8.384047 33 H 5.692851 4.836587 6.776303 6.072238 6.942386 34 H 6.976422 6.361790 8.189931 7.671522 8.499654 35 H 6.175500 4.653184 7.112671 5.833096 6.969415 36 H 7.656974 6.333602 8.709459 7.566465 8.673584 37 H 6.515630 5.584498 7.613266 6.829181 7.753760 38 H 6.857556 5.123407 7.696294 6.194119 7.411249 39 H 8.699360 6.870708 9.568419 7.934342 9.231990 40 H 11.136054 10.171203 12.359096 11.493717 12.526811 41 H 11.131783 9.360250 12.045738 10.422737 11.726782 42 H 9.237786 8.468639 10.358270 9.676401 10.560764 43 H 2.933863 4.309148 4.265563 5.311125 5.296177 44 H 9.732524 8.151756 10.447836 8.987436 10.109499 45 H 1.085596 3.406025 2.134634 3.876695 3.391099 46 H 3.395080 1.084923 3.876588 2.151519 3.401148 47 H 2.150552 3.877055 1.085306 3.410450 2.157956 48 H 3.876604 2.151005 3.410564 1.085385 2.157104 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254306 3.315311 0.000000 34 H 9.860553 2.586413 1.779276 0.000000 35 H 8.209491 3.061822 4.262399 4.716026 0.000000 36 H 9.948454 2.505692 4.735634 4.530748 1.776280 37 H 9.061024 2.487798 4.900106 4.856848 1.774644 38 H 8.572997 4.032778 2.551114 3.470921 3.471069 39 H 10.371390 4.285234 4.506256 4.628189 3.475858 40 H 13.875748 4.519556 6.127139 4.669931 6.483466 41 H 12.857395 5.783724 6.574140 6.173508 5.530225 42 H 11.839554 4.719932 3.649178 2.548088 6.703196 43 H 6.631087 5.175624 4.582823 5.225088 5.926549 44 H 11.093441 6.855925 4.776514 5.183205 7.044357 45 H 4.584414 6.847272 5.922284 7.009777 6.633266 46 H 4.601480 5.550372 4.326286 5.843789 3.811806 47 H 2.671110 8.960845 7.679347 9.041097 8.128081 48 H 2.673002 8.033473 6.550615 8.193931 6.060860 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812840 0.000000 39 H 3.090800 4.641434 2.413450 0.000000 40 H 5.004392 6.210147 6.009138 4.953679 0.000000 41 H 4.483353 6.254673 4.749605 2.504938 4.301250 42 H 6.199536 7.012999 4.499667 5.237224 4.204095 43 H 6.850909 5.680137 6.555627 8.257517 9.355005 44 H 7.085542 8.241592 3.658946 4.495535 6.698036 45 H 7.966132 6.713244 7.401896 9.220412 11.195454 46 H 5.504504 4.984697 4.192059 5.839702 9.393566 47 H 9.695143 8.521292 8.735860 10.632253 13.276072 48 H 7.813727 7.251184 6.270328 7.896639 11.817904 41 42 43 44 45 41 H 0.000000 42 H 6.003684 0.000000 43 H 10.426753 7.554466 0.000000 44 H 5.441010 4.163721 9.271373 0.000000 45 H 11.588569 9.308078 2.291577 10.231750 0.000000 46 H 8.329000 7.866784 4.771071 7.348378 4.296628 47 H 13.103848 11.201917 4.726098 11.404353 2.462560 48 H 10.348265 10.060787 6.330357 8.927276 4.962018 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303947 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864656 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3649545486 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3106106439 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 55. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3403 488. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 55. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2667 3. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000316 -0.000000801 -0.000000619 2 9 0.000000251 -0.000000254 0.000000249 3 9 -0.000000286 0.000000899 0.000000900 4 8 -0.000000109 0.000000377 0.000000287 5 7 0.000000113 -0.000000029 0.000001160 6 7 -0.000000110 -0.000000148 -0.000000580 7 7 0.000000432 0.000000288 0.000000844 8 7 0.000000554 -0.000000138 0.000001855 9 7 -0.000000244 -0.000000172 -0.000001087 10 6 -0.000000015 0.000000031 0.000000067 11 6 -0.000000164 0.000000076 -0.000000266 12 6 0.000000244 -0.000000312 0.000000461 13 6 -0.000000186 0.000000363 0.000000345 14 6 -0.000000277 0.000000276 -0.000000653 15 6 0.000000139 -0.000000340 -0.000000461 16 6 0.000000079 0.000000130 0.000000417 17 6 -0.000000251 0.000000720 0.000000618 18 6 -0.000000036 -0.000000516 -0.000000794 19 6 0.000000105 0.000000301 0.000000748 20 6 -0.000000261 0.000000946 0.000000664 21 6 0.000000117 0.000000036 0.000001117 22 6 0.000000338 -0.000000918 -0.000000608 23 6 -0.000000370 0.000000726 0.000000589 24 6 0.000000154 -0.000000468 -0.000000709 25 6 -0.000000047 0.000000255 0.000001593 26 6 0.000000263 -0.000000686 -0.000001000 27 6 -0.000000122 -0.000000044 -0.000000765 28 6 0.000000096 -0.000000609 -0.000001159 29 6 -0.000000015 0.000000015 -0.000000708 30 6 -0.000000086 -0.000000304 -0.000000952 31 6 -0.000000211 -0.000000165 -0.000000952 32 1 0.000000046 -0.000000198 -0.000000319 33 1 0.000000350 -0.000000335 0.000000371 34 1 0.000000359 -0.000000435 0.000000398 35 1 -0.000000435 0.000000455 -0.000000553 36 1 -0.000000389 0.000000503 -0.000000471 37 1 -0.000000343 0.000000184 -0.000000913 38 1 -0.000000150 0.000000461 0.000000486 39 1 -0.000000415 0.000000912 0.000000471 40 1 0.000000033 0.000000136 0.000000615 41 1 -0.000000533 0.000001256 0.000000764 42 1 0.000000599 -0.000000365 0.000001098 43 1 0.000000454 -0.000001194 -0.000000795 44 1 0.000000186 0.000000495 0.000001718 45 1 0.000000277 -0.000000978 -0.000001101 46 1 -0.000000259 0.000000140 -0.000000480 47 1 0.000000141 -0.000000850 -0.000001278 48 1 -0.000000328 0.000000278 -0.000000610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001855 RMS 0.000000593 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 0.000000059 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 18 114 DE= -7.28D-12 DEPred=-2.86D-11 R= 2.55D-01 Trust test= 2.55D-01 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00199 0.00336 0.00402 0.00436 0.00547 Eigenvalues --- 0.00815 0.01015 0.01353 0.01426 0.01524 Eigenvalues --- 0.01810 0.01865 0.01915 0.02047 0.02060 Eigenvalues --- 0.02122 0.02132 0.02155 0.02163 0.02172 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02447 Eigenvalues --- 0.02484 0.02511 0.02668 0.02852 0.04021 Eigenvalues --- 0.04789 0.05019 0.05212 0.05521 0.05651 Eigenvalues --- 0.05680 0.05701 0.05954 0.06490 0.06697 Eigenvalues --- 0.07427 0.08023 0.08305 0.09202 0.12431 Eigenvalues --- 0.14594 0.15101 0.15844 0.15948 0.15999 Eigenvalues --- 0.16001 0.16004 0.16006 0.16007 0.16018 Eigenvalues --- 0.16041 0.16085 0.16248 0.16622 0.17058 Eigenvalues --- 0.17475 0.19647 0.20400 0.21880 0.22177 Eigenvalues --- 0.22650 0.22858 0.23375 0.23960 0.24085 Eigenvalues --- 0.24655 0.24743 0.24845 0.24995 0.25068 Eigenvalues --- 0.25215 0.25685 0.25860 0.26592 0.27282 Eigenvalues --- 0.28295 0.28963 0.29612 0.31654 0.31894 Eigenvalues --- 0.32862 0.33527 0.34224 0.34445 0.34461 Eigenvalues --- 0.34506 0.34617 0.34844 0.35064 0.35319 Eigenvalues --- 0.35344 0.35386 0.35440 0.35491 0.35544 Eigenvalues --- 0.35649 0.35905 0.35966 0.36159 0.36372 Eigenvalues --- 0.37195 0.41256 0.42226 0.42412 0.42756 Eigenvalues --- 0.42995 0.44725 0.45025 0.45407 0.46090 Eigenvalues --- 0.46488 0.46714 0.46953 0.47478 0.47868 Eigenvalues --- 0.48675 0.49114 0.49767 0.50529 0.52633 Eigenvalues --- 0.52833 0.54050 0.55144 0.56235 0.60652 Eigenvalues --- 0.65106 0.66296 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-5.22609766D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99253288D-03 Quartic linear search produced a step of -0.41133. Iteration 1 RMS(Cart)= 0.00001779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 -0.00000 0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 -0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 -0.00000 0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 -0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 -0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 0.00000 -0.00000 0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 -0.00000 0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 -0.00000 0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 -0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 0.00000 2.19797 R16 2.94195 -0.00000 -0.00000 0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 -0.00000 0.00000 2.92833 R18 2.89452 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 0.00000 0.00000 -0.00000 0.00000 2.83886 R21 2.06981 -0.00000 -0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 -0.00000 -0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 -0.00000 -0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 -0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 -0.00000 0.00000 -0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 -0.00000 -0.00000 0.00000 -0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 0.00000 2.62991 R31 2.04929 -0.00000 -0.00000 -0.00000 -0.00000 2.04929 R32 2.59495 0.00000 0.00000 0.00000 0.00000 2.59495 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 0.00000 -0.00000 0.00000 0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 -0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 0.00000 -0.00000 0.00000 0.00000 2.04294 R40 2.65114 0.00000 0.00000 -0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 -0.00000 0.00000 -0.00000 2.61881 R44 2.05148 -0.00000 -0.00000 0.00000 -0.00000 2.05148 R45 2.61995 0.00000 -0.00000 0.00000 0.00000 2.61995 R46 2.05021 0.00000 -0.00000 0.00000 -0.00000 2.05021 R47 2.65100 -0.00000 -0.00000 0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 -0.00000 0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 -0.00000 0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 -0.00000 0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 -0.00000 0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 0.00000 -0.00000 -0.00000 -0.00000 1.86151 A3 2.09060 0.00000 -0.00000 0.00000 -0.00000 2.09060 A4 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 -0.00000 -0.00000 0.00000 -0.00000 2.26832 A6 1.95702 -0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 -0.00000 -0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 0.00000 -0.00000 0.00000 -0.00000 1.78952 A9 1.87889 0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 0.00000 -0.00000 -0.00000 -0.00000 1.90030 A11 1.93689 -0.00000 0.00000 0.00000 0.00000 1.93689 A12 1.92264 -0.00000 -0.00000 -0.00000 -0.00000 1.92264 A13 1.90726 0.00000 -0.00000 0.00000 -0.00000 1.90726 A14 1.91757 0.00000 0.00000 -0.00000 0.00000 1.91757 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.94453 -0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 -0.00000 -0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 0.00000 -0.00000 0.00000 -0.00000 1.92505 A19 1.91038 -0.00000 -0.00000 0.00000 -0.00000 1.91038 A20 1.88471 0.00000 -0.00000 0.00000 -0.00000 1.88470 A21 1.91835 0.00000 0.00000 0.00000 0.00000 1.91835 A22 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A23 1.88349 -0.00000 -0.00000 -0.00000 -0.00000 1.88349 A24 1.89623 -0.00000 -0.00000 0.00000 -0.00000 1.89623 A25 1.95500 -0.00000 0.00000 -0.00000 0.00000 1.95500 A26 1.90749 0.00000 -0.00000 -0.00000 -0.00000 1.90749 A27 2.14424 -0.00000 -0.00000 0.00000 -0.00000 2.14424 A28 2.10457 0.00000 0.00000 -0.00000 0.00000 2.10457 A29 2.03435 0.00000 0.00000 -0.00000 0.00000 2.03435 A30 1.91942 0.00000 0.00000 0.00000 0.00000 1.91942 A31 1.92874 0.00000 -0.00000 0.00000 0.00000 1.92874 A32 1.92369 -0.00000 -0.00000 0.00000 -0.00000 1.92369 A33 1.89949 -0.00000 -0.00000 -0.00000 -0.00000 1.89949 A34 1.89705 0.00000 0.00000 -0.00000 0.00000 1.89705 A35 1.89485 0.00000 0.00000 -0.00000 -0.00000 1.89485 A36 1.98367 0.00000 -0.00000 -0.00000 -0.00000 1.98367 A37 2.12173 -0.00000 0.00000 -0.00000 0.00000 2.12173 A38 2.17768 -0.00000 -0.00000 0.00000 0.00000 2.17768 A39 2.08186 -0.00000 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1.92199 A58 2.11025 -0.00000 -0.00000 0.00000 -0.00000 2.11025 A59 2.25087 0.00000 0.00000 0.00000 0.00000 2.25088 A60 2.06926 0.00000 -0.00000 0.00000 -0.00000 2.06926 A61 2.08615 0.00000 0.00000 0.00000 0.00000 2.08615 A62 2.12777 -0.00000 -0.00000 -0.00000 -0.00000 2.12777 A63 2.12607 0.00000 0.00000 0.00000 0.00000 2.12607 A64 2.08080 0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.07631 -0.00000 -0.00000 0.00000 -0.00000 2.07631 A66 2.00532 0.00000 0.00000 -0.00000 0.00000 2.00532 A67 2.12209 -0.00000 -0.00000 -0.00000 -0.00000 2.12209 A68 2.15574 0.00000 0.00000 0.00000 0.00000 2.15574 A69 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09860 -0.00000 0.00000 -0.00000 0.00000 2.09860 A71 2.07653 0.00000 -0.00000 0.00000 -0.00000 2.07653 A72 2.10719 -0.00000 0.00000 0.00000 0.00000 2.10719 A73 2.07171 -0.00000 -0.00000 -0.00000 -0.00000 2.07171 A74 2.10427 0.00000 0.00000 0.00000 0.00000 2.10427 A75 2.09013 0.00000 0.00000 -0.00000 0.00000 2.09013 A76 2.10304 -0.00000 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0.01494 D10 -1.01661 -0.00000 0.00000 0.00000 0.00000 -1.01660 D11 1.06003 0.00000 0.00000 0.00000 0.00000 1.06004 D12 3.12999 -0.00000 0.00000 0.00000 0.00000 3.12999 D13 1.93670 -0.00000 -0.00000 0.00000 -0.00000 1.93670 D14 -2.26985 0.00000 -0.00000 0.00000 -0.00000 -2.26985 D15 -0.19990 -0.00000 -0.00000 0.00000 -0.00000 -0.19990 D16 -0.02238 -0.00000 -0.00000 -0.00000 -0.00000 -0.02238 D17 3.12538 0.00000 0.00000 -0.00000 0.00000 3.12538 D18 -2.99073 -0.00000 0.00000 -0.00000 0.00000 -2.99073 D19 0.15703 0.00000 0.00000 -0.00000 0.00000 0.15703 D20 -0.00413 -0.00000 -0.00000 -0.00000 -0.00000 -0.00413 D21 3.12163 -0.00000 -0.00000 -0.00000 -0.00000 3.12163 D22 0.00031 -0.00000 0.00000 -0.00000 0.00000 0.00032 D23 -3.12623 0.00000 -0.00000 0.00000 -0.00000 -3.12623 D24 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D25 3.13091 -0.00000 -0.00000 0.00000 -0.00000 3.13091 D26 0.01887 0.00000 0.00000 0.00000 0.00000 0.01887 D27 -3.12921 0.00000 -0.00000 0.00000 0.00000 -3.12921 D28 -0.00968 -0.00000 -0.00000 -0.00000 -0.00000 -0.00968 D29 3.13961 -0.00000 -0.00000 -0.00000 -0.00000 3.13961 D30 -0.91732 -0.00000 -0.00000 -0.00000 -0.00000 -0.91732 D31 1.23694 0.00000 -0.00000 -0.00000 -0.00000 1.23694 D32 -2.99583 -0.00000 -0.00000 -0.00000 -0.00000 -2.99583 D33 -2.98712 -0.00000 0.00000 -0.00000 -0.00000 -2.98712 D34 -0.83285 0.00000 0.00000 -0.00000 -0.00000 -0.83285 D35 1.21756 -0.00000 0.00000 -0.00000 -0.00000 1.21756 D36 1.18781 0.00000 -0.00000 -0.00000 -0.00000 1.18781 D37 -2.94111 0.00000 0.00000 -0.00000 -0.00000 -2.94111 D38 -0.89070 -0.00000 -0.00000 -0.00000 -0.00000 -0.89070 D39 1.24339 0.00000 0.00000 0.00000 0.00000 1.24339 D40 -0.83724 -0.00000 0.00000 0.00000 0.00000 -0.83723 D41 -2.94613 0.00000 0.00000 0.00000 0.00000 -2.94613 D42 -2.98317 0.00000 0.00000 0.00000 0.00000 -2.98317 D43 1.21939 -0.00000 0.00000 0.00000 0.00000 1.21939 D44 -0.88951 0.00000 0.00000 0.00000 0.00000 -0.88951 D45 -0.88112 0.00000 0.00000 0.00000 0.00000 -0.88112 D46 -2.96174 -0.00000 0.00000 0.00000 0.00000 -2.96174 D47 1.21255 0.00000 0.00000 0.00000 0.00000 1.21255 D48 -3.04563 0.00000 0.00000 0.00000 0.00000 -3.04562 D49 0.08833 0.00000 0.00000 0.00000 0.00000 0.08833 D50 1.16823 -0.00000 0.00000 -0.00000 0.00000 1.16823 D51 -1.98101 -0.00000 0.00000 -0.00000 0.00000 -1.98101 D52 -0.94312 0.00000 0.00000 0.00000 0.00000 -0.94312 D53 2.19084 0.00000 0.00000 0.00000 0.00000 2.19084 D54 1.11654 -0.00000 0.00000 -0.00000 0.00000 1.11654 D55 -0.98094 -0.00000 0.00000 -0.00000 0.00000 -0.98093 D56 -3.07539 -0.00000 0.00000 -0.00000 0.00000 -3.07539 D57 -1.04883 0.00000 0.00000 -0.00000 0.00000 -1.04883 D58 3.13688 0.00000 0.00000 -0.00000 0.00000 3.13688 D59 1.04243 0.00000 0.00000 -0.00000 0.00000 1.04243 D60 -3.12007 -0.00000 0.00000 -0.00000 0.00000 -3.12007 D61 1.06564 -0.00000 0.00000 -0.00000 0.00000 1.06564 D62 -1.02882 0.00000 0.00000 -0.00000 0.00000 -1.02881 D63 1.88621 -0.00000 -0.00000 -0.00000 -0.00000 1.88620 D64 -1.23837 -0.00000 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-0.00000 -0.00000 -0.00000 -3.14126 D83 3.13550 0.00000 0.00000 0.00000 0.00000 3.13550 D84 -0.00688 0.00000 0.00000 0.00000 0.00000 -0.00688 D85 0.00364 0.00000 -0.00000 0.00000 -0.00000 0.00364 D86 -3.12484 -0.00000 -0.00000 0.00000 -0.00000 -3.12485 D87 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D88 0.00033 -0.00000 -0.00000 -0.00000 -0.00000 0.00033 D89 -2.95856 -0.00000 -0.00003 0.00000 -0.00003 -2.95859 D90 0.18584 -0.00000 -0.00003 0.00000 -0.00003 0.18581 D91 0.20004 -0.00000 -0.00003 0.00000 -0.00003 0.20002 D92 -2.93874 -0.00000 -0.00003 0.00000 -0.00003 -2.93877 D93 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D94 0.00085 0.00000 0.00000 -0.00000 0.00000 0.00085 D95 -0.00239 0.00000 -0.00000 0.00000 -0.00000 -0.00239 D96 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13924 -0.00000 -0.00000 -0.00000 -0.00000 3.13924 D98 -0.00291 -0.00000 -0.00000 -0.00000 -0.00000 -0.00291 D99 -0.00158 0.00000 -0.00000 -0.00000 -0.00000 -0.00158 D100 3.13945 0.00000 -0.00000 0.00000 -0.00000 3.13945 D101 -3.12983 0.00000 -0.00000 0.00000 -0.00000 -3.12983 D102 0.02596 -0.00000 -0.00000 0.00000 -0.00000 0.02596 D103 0.00896 0.00000 -0.00000 0.00000 -0.00000 0.00896 D104 -3.11843 -0.00000 -0.00000 0.00000 -0.00000 -3.11844 D105 3.13140 0.00000 0.00000 0.00000 0.00000 3.13140 D106 -0.00692 -0.00000 0.00000 -0.00000 0.00000 -0.00692 D107 -0.00747 0.00000 0.00000 0.00000 0.00000 -0.00746 D108 3.13740 -0.00000 0.00000 -0.00000 0.00000 3.13740 D109 -0.00434 -0.00000 0.00000 -0.00000 0.00000 -0.00434 D110 -3.13922 -0.00000 -0.00000 -0.00000 -0.00000 -3.13922 D111 3.12323 0.00000 0.00000 -0.00000 0.00000 3.12324 D112 -0.01165 0.00000 0.00000 -0.00000 0.00000 -0.01164 D113 0.00137 -0.00000 -0.00000 -0.00000 -0.00000 0.00137 D114 -3.13818 -0.00000 -0.00000 -0.00000 -0.00000 -3.13818 D115 3.13963 0.00000 -0.00000 0.00000 -0.00000 3.13963 D116 0.00008 0.00000 -0.00000 0.00000 -0.00000 0.00008 D117 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D119 3.13304 0.00000 0.00000 -0.00000 0.00000 3.13304 D120 -0.00560 0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00336 0.00000 -0.00000 0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 -0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 0.00000 -0.00000 0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 -0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.649247D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664389 2.622772 2 9 0 -3.555853 -0.969127 1.768339 3 9 0 -6.961812 -0.892988 -1.449284 4 8 0 -0.770954 0.251589 -1.224666 5 7 0 -2.109160 1.983785 0.749137 6 7 0 1.548943 -1.080076 0.259551 7 7 0 -1.832916 2.689716 -0.368502 8 7 0 -3.694808 3.487538 0.625641 9 7 0 8.590529 0.980003 -1.725803 10 6 0 -1.492861 -0.226085 -0.115077 11 6 0 -0.877929 -1.596629 0.293746 12 6 0 -1.355128 0.789132 1.047525 13 6 0 -2.971501 -0.419451 -0.464913 14 6 0 -0.803468 -2.546285 -0.903089 15 6 0 0.481907 -1.425985 0.908982 16 6 0 -3.932427 -0.776906 0.480847 17 6 0 -3.422347 -0.231632 -1.772448 18 6 0 2.645810 -0.977208 1.082637 19 6 0 -5.275403 -0.941795 0.182410 20 6 0 -4.759811 -0.387377 -2.124194 21 6 0 -3.227281 2.461615 1.316803 22 6 0 2.399120 -1.256203 2.404363 23 6 0 -5.667104 -0.739847 -1.134729 24 6 0 3.931034 -0.573823 0.499593 25 6 0 -2.812041 3.580254 -0.395624 26 6 0 5.129832 -0.655493 1.223747 27 6 0 3.964121 -0.089706 -0.816933 28 6 0 6.329470 -0.255693 0.656723 29 6 0 5.158983 0.311315 -1.394551 30 6 0 6.349581 0.232049 -0.658454 31 6 0 7.584880 0.644227 -1.247510 32 1 0 -1.542633 -2.019848 1.054489 33 1 0 -0.300450 1.052196 1.158485 34 1 0 -1.726035 0.385132 1.988278 35 1 0 -0.126064 -2.143103 -1.657133 36 1 0 -1.792347 -2.676709 -1.350645 37 1 0 -0.432893 -3.524759 -0.586504 38 1 0 -0.969627 1.204757 -1.298568 39 1 0 -2.689633 0.037784 -2.525143 40 1 0 -5.988799 -1.215295 0.951095 41 1 0 -5.101277 -0.239692 -3.142957 42 1 0 -3.649755 2.040213 2.217955 43 1 0 3.081135 -1.233103 3.242843 44 1 0 -2.880755 4.322620 -1.178488 45 1 0 5.131370 -1.047066 2.236262 46 1 0 3.035138 -0.032064 -1.374360 47 1 0 7.254508 -0.322910 1.220349 48 1 0 5.179374 0.688139 -2.412219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443494 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558926 4.266601 6.299780 0.000000 5 N 4.998838 3.442583 6.054511 2.947405 0.000000 6 N 2.562470 5.324256 8.682631 3.059110 4.796734 7 N 5.879787 4.574028 6.348970 2.793786 1.350469 8 N 7.090679 4.602926 5.845309 4.737502 2.188791 9 N 9.348451 12.788383 15.667159 9.403143 11.027977 10 C 3.819709 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367644 2.394353 3.813486 12 C 3.595587 2.907617 6.363842 2.406878 1.443882 13 C 4.992525 2.372978 4.137125 2.422793 2.827205 14 C 3.952138 4.147238 6.399759 2.816481 4.995620 15 C 1.750776 4.153399 7.826522 2.989375 4.285523 16 C 5.224042 1.355136 3.593891 3.736507 3.319291 17 C 6.226583 3.619240 3.615195 2.750174 3.604292 18 C 2.538183 6.239461 9.936001 4.302076 5.611456 19 C 6.539888 2.339395 2.347080 4.867657 4.348021 20 C 7.383137 4.115795 2.357955 4.138648 4.572132 21 C 5.877052 3.475893 5.731607 4.168552 1.341924 22 C 1.713894 5.995719 10.129638 5.049025 5.793262 23 C 7.492605 3.596909 1.341143 4.996330 4.860667 24 C 3.977811 7.603910 11.070414 5.075732 6.564112 25 C 7.021220 5.092431 6.191986 3.991661 2.086440 26 C 4.708228 8.708391 12.385853 6.452658 7.719718 27 C 4.964738 8.000439 10.973656 4.764836 6.605807 28 C 6.082118 9.973179 13.472178 7.362946 8.731225 29 C 6.284173 9.359048 12.180600 5.932671 7.760056 30 C 6.762408 10.268874 13.382238 7.143038 8.752153 31 C 8.187732 11.653935 14.629080 8.365085 9.987764 32 H 2.799489 2.380473 6.075047 3.308997 4.055030 33 H 3.259628 3.880118 7.413362 2.557685 2.075297 34 H 3.275452 2.287056 6.392479 3.354552 2.058627 35 H 4.394584 4.987537 6.952225 2.517431 5.172428 36 H 4.823997 3.969112 5.469438 3.103876 5.121490 37 H 3.893217 4.672197 7.092065 3.844780 5.910826 38 H 5.153869 4.562922 6.350554 0.976455 2.469518 39 H 6.420449 4.494241 4.502813 2.327721 3.852892 40 H 6.956524 2.578315 2.610068 5.840512 5.032543 41 H 8.336567 5.200119 2.599406 4.761606 5.389341 42 H 5.765104 3.044191 5.746480 4.830975 2.129329 43 H 2.451460 6.803929 11.090199 6.082888 6.595915 44 H 7.966712 6.094435 6.628041 4.585487 3.127499 45 H 4.442547 8.700165 12.643261 6.964334 7.988922 46 H 4.885518 7.361781 10.034232 3.819582 5.919180 47 H 6.788877 10.843514 14.476038 8.409292 9.655111 48 H 7.107343 9.824856 12.281514 6.083359 8.049571 6 7 8 9 10 6 N 0.000000 7 N 5.103210 0.000000 8 N 6.963767 2.256432 0.000000 9 N 7.600624 10.649582 12.757215 0.000000 10 C 3.181544 2.946482 4.380438 10.282210 0.000000 11 C 2.481472 4.441095 5.821831 10.018449 1.556813 12 C 3.542382 2.417774 3.596316 10.326852 1.549607 13 C 4.625548 3.312489 4.120321 11.714472 1.531716 14 C 3.005885 5.362952 6.863227 10.067709 2.545497 15 C 1.296140 4.891764 6.455071 8.858929 2.527481 16 C 5.494207 4.140870 4.273513 12.836685 2.570995 17 C 5.437151 3.609935 4.433655 12.073916 2.543586 18 C 1.375197 5.967505 7.768284 6.859861 4.373477 19 C 6.826183 5.034092 4.723740 14.127939 3.861135 20 C 6.779562 4.595397 4.869373 13.426095 3.838689 21 C 6.039344 2.199213 1.322424 12.292814 3.504601 22 C 2.313879 6.416322 7.924828 7.771257 4.749341 23 C 7.357385 5.200961 4.985944 14.373147 4.327580 24 C 2.447093 6.680373 8.640834 5.392371 5.469677 25 C 6.416083 1.323813 1.353091 11.770697 4.038213 26 C 3.732654 7.887049 9.767124 4.832300 6.770295 27 C 2.823603 6.444525 8.575365 4.834664 5.503621 28 C 4.867318 8.737909 10.700416 3.509382 7.860370 29 C 4.207661 7.456287 9.620769 3.511749 6.795063 30 C 5.060684 8.548535 10.636581 2.592397 7.874581 31 C 6.455772 9.677374 11.782381 1.163117 9.189409 32 H 3.327603 4.928403 5.928497 10.927493 2.141950 33 H 2.962249 2.713229 4.211471 9.347398 2.162824 34 H 3.982564 3.298021 3.918900 10.980882 2.202739 35 H 2.758506 5.284889 7.046354 9.259455 2.814432 36 H 4.038093 5.455709 6.747074 11.014373 2.760775 37 H 3.258828 6.373953 7.828263 10.149534 3.496716 38 H 3.740507 1.953303 4.042312 9.572337 1.929180 39 H 5.193232 3.523890 4.778977 11.347633 2.703758 40 H 7.570606 5.853358 5.242609 14.984723 4.725327 41 H 7.517229 5.192418 5.483860 13.818883 4.710510 42 H 6.371658 3.226844 2.152265 12.903559 3.902736 43 H 3.357239 7.251083 8.663002 7.742009 5.762911 44 H 7.132973 2.102480 2.148238 11.960895 4.873173 45 H 4.091730 8.321635 10.052769 5.636732 7.076951 46 H 2.444743 5.667255 7.853648 5.657753 4.703851 47 H 5.835229 9.704723 11.608649 3.487455 8.849249 48 H 4.842000 7.573328 9.788582 3.491753 7.115573 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851801 4.482293 17 C 3.550555 3.642473 1.395775 3.601657 4.884644 18 C 3.663709 4.373636 5.853220 4.278158 2.216762 19 C 4.447356 4.371851 2.449456 4.873489 5.823140 20 C 4.730511 4.799567 2.439733 4.669543 6.144467 21 C 4.799525 2.524810 3.397127 5.990146 5.388675 22 C 3.912754 4.485397 6.146257 4.781226 2.437355 23 C 5.070583 5.068841 2.795994 5.193441 6.515970 24 C 4.920836 5.486472 6.971305 5.317296 3.576346 25 C 5.569213 3.463472 4.003482 6.467331 6.133067 26 C 6.151734 6.646255 8.278821 6.580469 4.721858 27 C 5.191326 5.704644 6.952374 5.363964 4.109773 28 C 7.340059 7.765142 9.369789 7.652361 5.968853 29 C 6.552473 6.973213 8.216022 6.630102 5.495409 30 C 7.515826 7.910957 9.345826 7.677571 6.295675 31 C 8.889097 9.231031 10.638658 8.981224 7.706391 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741915 1.088946 2.866476 4.219519 3.052872 35 H 2.160986 4.174180 3.533960 1.090877 2.732916 36 H 2.169506 4.237268 2.696320 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709342 3.775491 3.728409 39 H 3.728232 3.887079 2.129099 3.586933 4.898418 40 H 5.167060 5.049547 3.426738 5.665438 6.474272 41 H 5.611494 5.714214 3.426394 5.367358 6.999817 42 H 4.961071 2.863639 3.702399 6.235242 5.549646 43 H 4.950102 5.346894 7.144500 5.831238 3.498585 44 H 6.419992 4.446146 4.796318 7.181423 6.979361 45 H 6.339327 6.845391 8.564273 6.879353 4.850027 46 H 4.532387 5.080780 6.087436 4.612841 3.698061 47 H 8.283567 8.682877 10.364395 8.624579 6.868905 48 H 7.016646 7.394575 8.453137 6.966590 6.129118 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785608 7.972281 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418197 4.103060 6.809811 4.130962 4.722909 22 C 6.634617 7.237747 1.373191 7.995888 8.515456 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866105 7.703991 1.467808 9.219245 9.080188 25 C 4.583482 4.098609 7.262496 5.181814 4.745931 26 C 9.093469 9.071748 2.508740 10.461131 10.444407 27 C 8.031933 7.449367 2.476685 9.332392 8.826354 28 C 10.276631 10.049845 3.777743 11.634809 11.433416 29 C 9.346395 8.606790 3.756700 10.627018 9.970107 30 C 10.394022 9.846144 4.267507 11.714316 11.222774 31 C 11.732656 11.054490 5.696758 13.036373 12.418703 32 H 2.754104 3.837006 4.316357 3.981996 4.808246 33 H 4.122629 4.470439 3.578363 5.447832 5.721386 34 H 2.913906 4.171443 4.667888 4.197607 5.168462 35 H 4.574478 3.812152 4.068038 5.598459 4.977181 36 H 3.397581 2.968707 5.339139 4.182327 3.826913 37 H 4.575661 4.603041 4.330642 5.541916 5.561464 38 H 3.983905 2.881599 4.847937 5.033953 4.193095 39 H 3.353242 1.084438 6.520217 3.869964 2.151084 40 H 2.154526 3.869361 8.638892 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321688 4.597425 7.073042 3.959614 5.097027 43 H 7.551609 8.273534 2.218441 8.904090 9.539432 44 H 5.464849 4.624644 7.983970 5.941418 5.158419 45 H 9.236173 9.481602 2.741120 10.608031 10.829785 46 H 7.248693 6.472822 2.661148 8.503895 7.838988 47 H 11.220540 11.088752 4.656949 12.588050 12.471327 48 H 9.671665 8.674381 4.626699 10.894546 10.001354 21 22 23 24 25 21 C 0.000000 22 C 6.830911 0.000000 23 C 4.712972 8.823591 0.000000 24 C 7.818132 2.537824 9.737701 0.000000 25 C 2.087147 7.641168 5.230768 7.970372 0.000000 26 C 8.919998 3.035044 11.051848 1.402920 9.145341 27 C 7.923278 3.766522 9.658373 1.403105 7.717673 28 C 9.957458 4.416211 12.139254 2.424540 9.969411 29 C 9.072192 4.950324 10.880102 2.424688 8.673007 30 C 10.029401 5.215542 12.065327 2.799977 9.757811 31 C 11.259726 6.621172 13.324544 4.229256 10.837063 32 H 4.794826 4.235886 4.841729 5.688578 5.922446 33 H 3.252363 3.764119 6.105016 4.580778 3.887727 34 H 2.648849 4.459149 5.152744 5.927748 4.131731 35 H 6.298037 4.864041 5.739787 4.855322 6.446914 36 H 5.964620 5.803992 4.337256 6.372017 6.411040 37 H 6.875162 4.702332 5.954263 5.378800 7.495198 38 H 3.676529 5.578215 5.086710 5.514817 3.138915 39 H 4.574338 7.202072 3.376877 7.304541 4.135085 40 H 4.612958 8.512981 2.163377 9.950800 5.907853 41 H 5.540611 9.384136 2.145529 9.744868 5.232630 42 H 1.080805 6.891299 4.799888 8.200873 3.147107 43 H 7.560203 1.081076 9.794800 2.946591 8.434237 44 H 3.132076 8.475681 5.778775 8.555207 1.081067 45 H 9.111712 2.745394 11.316581 2.163512 9.562254 46 H 7.258009 4.022659 8.734266 2.146587 6.942353 47 H 10.845773 5.084065 13.141092 3.409975 10.917027 48 H 9.366038 5.891497 11.014409 3.410213 8.734626 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812627 6.127969 8.077157 7.506249 8.384047 33 H 5.692840 4.836608 6.776295 6.072258 6.942393 34 H 6.976412 6.361804 8.189924 7.671536 8.499658 35 H 6.175508 4.653170 7.112676 5.833082 6.969411 36 H 7.656982 6.333590 8.709464 7.566454 8.673580 37 H 6.515643 5.584480 7.613275 6.829164 7.753756 38 H 6.857551 5.123424 7.696291 6.194135 7.411255 39 H 8.699358 6.870711 9.568417 7.934345 9.231990 40 H 11.136052 10.171208 12.359095 11.493722 12.526813 41 H 11.131782 9.360252 12.045737 10.422738 11.726782 42 H 9.237772 8.468661 10.358261 9.676423 10.560772 43 H 2.933861 4.309153 4.265563 5.311130 5.296180 44 H 9.732515 8.151789 10.447832 8.987471 10.109515 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254313 3.315311 0.000000 34 H 9.860558 2.586411 1.779276 0.000000 35 H 8.209486 3.061822 4.262400 4.716025 0.000000 36 H 9.948450 2.505692 4.735634 4.530747 1.776280 37 H 9.061019 2.487798 4.900106 4.856847 1.774644 38 H 8.573004 4.032778 2.551115 3.470922 3.471071 39 H 10.371390 4.285234 4.506256 4.628190 3.475859 40 H 13.875750 4.519556 6.127139 4.669932 6.483466 41 H 12.857395 5.783723 6.574140 6.173510 5.530225 42 H 11.839564 4.719928 3.649178 2.548087 6.703196 43 H 6.631090 5.175624 4.582821 5.225083 5.926549 44 H 11.093460 6.855922 4.776515 5.183204 7.044360 45 H 4.584413 6.847277 5.922261 7.009757 6.633283 46 H 4.601480 5.550368 4.326323 5.843814 3.811778 47 H 2.671109 8.960848 7.679332 9.041084 8.128090 48 H 2.673002 8.033470 6.550644 8.193953 6.060838 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812841 0.000000 39 H 3.090800 4.641434 2.413448 0.000000 40 H 5.004392 6.210147 6.009137 4.953679 0.000000 41 H 4.483352 6.254672 4.749603 2.504938 4.301250 42 H 6.199535 7.012996 4.499668 5.237227 4.204092 43 H 6.850909 5.680139 6.555627 8.257516 9.355005 44 H 7.085541 8.241592 3.658948 4.495534 6.698027 45 H 7.966147 6.713270 7.401885 9.220410 11.195450 46 H 5.504483 4.984664 4.192089 5.839707 9.393573 47 H 9.695152 8.521308 8.735852 10.632251 13.276070 48 H 7.813709 7.251158 6.270352 7.896643 11.817911 41 42 43 44 45 41 H 0.000000 42 H 6.003687 0.000000 43 H 10.426752 7.554460 0.000000 44 H 5.441006 4.163721 9.271373 0.000000 45 H 11.588568 9.308050 2.291567 10.231725 0.000000 46 H 8.329003 7.866821 4.771077 7.348430 4.296628 47 H 13.103846 11.201899 4.726096 11.404338 2.462559 48 H 10.348267 10.060822 6.330364 8.927330 4.962018 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3649785175 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3106346056 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2281. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2373 137. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2281. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1533 430. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000315 -0.000000812 -0.000000603 2 9 0.000000234 -0.000000273 0.000000326 3 9 -0.000000255 0.000000903 0.000000891 4 8 -0.000000174 0.000000401 0.000000198 5 7 0.000000380 -0.000000113 0.000000871 6 7 0.000000028 -0.000000173 -0.000000537 7 7 0.000000089 0.000000220 0.000001130 8 7 0.000000342 0.000000145 0.000001523 9 7 -0.000000151 -0.000000104 -0.000001111 10 6 0.000000007 0.000000134 0.000000223 11 6 -0.000000039 -0.000000040 -0.000000303 12 6 0.000000219 -0.000000194 0.000000461 13 6 -0.000000048 0.000000334 0.000000397 14 6 -0.000000321 0.000000299 -0.000000575 15 6 -0.000000013 -0.000000326 -0.000000437 16 6 -0.000000028 0.000000114 0.000000451 17 6 -0.000000317 0.000000746 0.000000450 18 6 0.000000170 -0.000000494 -0.000000650 19 6 -0.000000039 0.000000317 0.000000555 20 6 -0.000000409 0.000000927 0.000000691 21 6 0.000000418 -0.000000179 0.000001256 22 6 0.000000324 -0.000000891 -0.000000799 23 6 -0.000000208 0.000000719 0.000000735 24 6 0.000000011 -0.000000439 -0.000000824 25 6 0.000000205 0.000000288 0.000001541 26 6 0.000000132 -0.000000717 -0.000001014 27 6 -0.000000091 -0.000000080 -0.000000626 28 6 0.000000123 -0.000000652 -0.000001102 29 6 -0.000000209 0.000000021 -0.000000707 30 6 -0.000000063 -0.000000261 -0.000000966 31 6 -0.000000248 -0.000000236 -0.000000977 32 1 0.000000037 -0.000000212 -0.000000318 33 1 0.000000256 -0.000000326 0.000000363 34 1 0.000000360 -0.000000470 0.000000413 35 1 -0.000000399 0.000000481 -0.000000592 36 1 -0.000000406 0.000000505 -0.000000472 37 1 -0.000000336 0.000000186 -0.000000932 38 1 -0.000000113 0.000000430 0.000000519 39 1 -0.000000381 0.000000909 0.000000455 40 1 0.000000090 0.000000142 0.000000630 41 1 -0.000000505 0.000001257 0.000000777 42 1 0.000000490 -0.000000412 0.000001245 43 1 0.000000444 -0.000001174 -0.000000847 44 1 0.000000126 0.000000523 0.000001739 45 1 0.000000302 -0.000001028 -0.000001104 46 1 -0.000000201 0.000000175 -0.000000481 47 1 0.000000181 -0.000000885 -0.000001251 48 1 -0.000000329 0.000000314 -0.000000610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001739 RMS 0.000000589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000018 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 16 115 DE= 3.09D-11 DEPred=-1.65D-11 R=-1.87D+00 Trust test=-1.87D+00 RLast= 5.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00207 0.00334 0.00397 0.00459 0.00547 Eigenvalues --- 0.00817 0.00986 0.01305 0.01420 0.01522 Eigenvalues --- 0.01814 0.01861 0.01914 0.02047 0.02060 Eigenvalues --- 0.02122 0.02132 0.02154 0.02163 0.02172 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02241 0.02244 0.02255 0.02264 0.02448 Eigenvalues --- 0.02474 0.02509 0.02661 0.02844 0.04000 Eigenvalues --- 0.04789 0.05016 0.05106 0.05570 0.05653 Eigenvalues --- 0.05701 0.05761 0.05968 0.06491 0.06710 Eigenvalues --- 0.07387 0.08023 0.08298 0.09202 0.12519 Eigenvalues --- 0.14523 0.14895 0.15925 0.15950 0.16000 Eigenvalues --- 0.16002 0.16003 0.16006 0.16010 0.16019 Eigenvalues --- 0.16047 0.16083 0.16350 0.16621 0.17061 Eigenvalues --- 0.17535 0.19649 0.20415 0.21610 0.22066 Eigenvalues --- 0.22556 0.22765 0.23393 0.23900 0.24108 Eigenvalues --- 0.24707 0.24759 0.24861 0.24998 0.25058 Eigenvalues --- 0.25220 0.25691 0.25864 0.26587 0.27298 Eigenvalues --- 0.28323 0.28874 0.29608 0.31586 0.31692 Eigenvalues --- 0.32867 0.33118 0.34218 0.34444 0.34463 Eigenvalues --- 0.34492 0.34617 0.34811 0.35013 0.35326 Eigenvalues --- 0.35346 0.35380 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35901 0.35965 0.36157 0.36238 Eigenvalues --- 0.37189 0.41236 0.42214 0.42409 0.42742 Eigenvalues --- 0.43038 0.44582 0.44892 0.45389 0.46064 Eigenvalues --- 0.46490 0.46722 0.46971 0.47481 0.47872 Eigenvalues --- 0.48656 0.49109 0.49774 0.50406 0.52624 Eigenvalues --- 0.52842 0.54054 0.55246 0.56251 0.60523 Eigenvalues --- 0.65115 0.65480 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.50883059D-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= 2.06567314D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 -0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 -0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59495 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 -0.00000 0.00000 -0.00000 -0.00000 2.09060 A4 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 -0.00000 0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 -0.00000 0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 -0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 -0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 -0.00000 0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 -0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 0.00000 0.00000 -0.00000 -0.00000 1.91038 A20 1.88470 -0.00000 0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 -0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 0.00000 0.00000 -0.00000 -0.00000 1.90272 A23 1.88349 0.00000 0.00000 0.00000 0.00000 1.88349 A24 1.89623 0.00000 0.00000 0.00000 0.00000 1.89623 A25 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90749 -0.00000 0.00000 0.00000 0.00000 1.90749 A27 2.14424 0.00000 0.00000 -0.00000 -0.00000 2.14424 A28 2.10457 0.00000 0.00000 0.00000 0.00000 2.10457 A29 2.03435 -0.00000 0.00000 0.00000 0.00000 2.03435 A30 1.91942 -0.00000 0.00000 -0.00000 -0.00000 1.91942 A31 1.92874 0.00000 0.00000 -0.00000 -0.00000 1.92874 A32 1.92369 0.00000 0.00000 0.00000 0.00000 1.92369 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89485 -0.00000 0.00000 0.00000 0.00000 1.89485 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A38 2.17768 0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 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0.00000 2.11025 A59 2.25088 -0.00000 0.00000 -0.00000 -0.00000 2.25088 A60 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 A61 2.08615 -0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A63 2.12607 -0.00000 0.00000 -0.00000 -0.00000 2.12607 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.07631 0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 0.00000 0.00000 0.00000 0.00000 2.00532 A67 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A68 2.15574 -0.00000 0.00000 -0.00000 -0.00000 2.15574 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 0.00000 0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 -0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 -0.00000 0.00000 -0.00000 -0.00000 2.10427 A75 2.09013 -0.00000 0.00000 -0.00000 -0.00000 2.09013 A76 2.10304 0.00000 0.00000 -0.00000 -0.00000 2.10304 A77 2.08999 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-0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 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=-2.920063D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664394 2.622772 2 9 0 -3.555852 -0.969126 1.768340 3 9 0 -6.961813 -0.892986 -1.449281 4 8 0 -0.770954 0.251586 -1.224667 5 7 0 -2.109158 1.983785 0.749134 6 7 0 1.548943 -1.080076 0.259552 7 7 0 -1.832913 2.689715 -0.368506 8 7 0 -3.694805 3.487539 0.625636 9 7 0 8.590527 0.980010 -1.725800 10 6 0 -1.492861 -0.226086 -0.115078 11 6 0 -0.877929 -1.596630 0.293746 12 6 0 -1.355127 0.789132 1.047524 13 6 0 -2.971501 -0.419451 -0.464912 14 6 0 -0.803469 -2.546287 -0.903089 15 6 0 0.481907 -1.425986 0.908982 16 6 0 -3.932427 -0.776905 0.480848 17 6 0 -3.422348 -0.231633 -1.772447 18 6 0 2.645810 -0.977210 1.082637 19 6 0 -5.275403 -0.941793 0.182412 20 6 0 -4.759812 -0.387377 -2.124193 21 6 0 -3.227279 2.461616 1.316800 22 6 0 2.399121 -1.256208 2.404362 23 6 0 -5.667105 -0.739846 -1.134726 24 6 0 3.931033 -0.573823 0.499594 25 6 0 -2.812038 3.580254 -0.395628 26 6 0 5.129832 -0.655496 1.223746 27 6 0 3.964119 -0.089702 -0.816931 28 6 0 6.329469 -0.255694 0.656722 29 6 0 5.158982 0.311321 -1.394549 30 6 0 6.349579 0.232053 -0.658452 31 6 0 7.584878 0.644232 -1.247508 32 1 0 -1.542633 -2.019848 1.054490 33 1 0 -0.300449 1.052195 1.158484 34 1 0 -1.726034 0.385133 1.988277 35 1 0 -0.126065 -2.143105 -1.657132 36 1 0 -1.792348 -2.676710 -1.350644 37 1 0 -0.432894 -3.524760 -0.586503 38 1 0 -0.969626 1.204755 -1.298570 39 1 0 -2.689634 0.037783 -2.525143 40 1 0 -5.988798 -1.215293 0.951098 41 1 0 -5.101279 -0.239692 -3.142955 42 1 0 -3.649754 2.040216 2.217952 43 1 0 3.081136 -1.233109 3.242842 44 1 0 -2.880750 4.322619 -1.178494 45 1 0 5.131371 -1.047072 2.236260 46 1 0 3.035136 -0.032058 -1.374358 47 1 0 7.254508 -0.322913 1.220348 48 1 0 5.179371 0.688148 -2.412216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443494 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558928 4.266601 6.299780 0.000000 5 N 4.998842 3.442584 6.054511 2.947405 0.000000 6 N 2.562469 5.324255 8.682631 3.059110 4.796732 7 N 5.879790 4.574029 6.348971 2.793786 1.350469 8 N 7.090683 4.602928 5.845308 4.737501 2.188791 9 N 9.348451 12.788381 15.667159 9.403142 11.027970 10 C 3.819711 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367645 2.394353 3.813486 12 C 3.595590 2.907618 6.363842 2.406878 1.443882 13 C 4.992526 2.372978 4.137125 2.422793 2.827205 14 C 3.952136 4.147238 6.399760 2.816481 4.995620 15 C 1.750776 4.153398 7.826522 2.989376 4.285523 16 C 5.224042 1.355136 3.593890 3.736507 3.319292 17 C 6.226584 3.619240 3.615195 2.750174 3.604292 18 C 2.538183 6.239460 9.936001 4.302077 5.611455 19 C 6.539888 2.339395 2.347080 4.867657 4.348021 20 C 7.383138 4.115795 2.357955 4.138648 4.572132 21 C 5.877057 3.475894 5.731606 4.168551 1.341924 22 C 1.713894 5.995719 10.129638 5.049027 5.793264 23 C 7.492605 3.596909 1.341143 4.996330 4.860667 24 C 3.977811 7.603909 11.070414 5.075733 6.564110 25 C 7.021224 5.092433 6.191986 3.991660 2.086440 26 C 4.708228 8.708390 12.385853 6.452658 7.719717 27 C 4.964738 8.000437 10.973656 4.764835 6.605801 28 C 6.082118 9.973177 13.472178 7.362946 8.731222 29 C 6.284173 9.359046 12.180600 5.932669 7.760049 30 C 6.762408 10.268872 13.382238 7.143037 8.752149 31 C 8.187732 11.653933 14.629080 8.365084 9.987759 32 H 2.799489 2.380473 6.075047 3.308997 4.055030 33 H 3.259632 3.880118 7.413362 2.557686 2.075297 34 H 3.275456 2.287055 6.392478 3.354552 2.058628 35 H 4.394583 4.987538 6.952227 2.517430 5.172427 36 H 4.823996 3.969113 5.469439 3.103874 5.121490 37 H 3.893215 4.672197 7.092066 3.844780 5.910826 38 H 5.153871 4.562923 6.350554 0.976455 2.469517 39 H 6.420450 4.494241 4.502813 2.327720 3.852891 40 H 6.956524 2.578315 2.610068 5.840512 5.032544 41 H 8.336568 5.200119 2.599406 4.761606 5.389341 42 H 5.765108 3.044193 5.746478 4.830974 2.129330 43 H 2.451460 6.803929 11.090199 6.082890 6.595918 44 H 7.966715 6.094437 6.628042 4.585486 3.127499 45 H 4.442547 8.700165 12.643261 6.964336 7.988923 46 H 4.885518 7.361778 10.034232 3.819580 5.919173 47 H 6.788877 10.843513 14.476038 8.409292 9.655110 48 H 7.107343 9.824853 12.281514 6.083357 8.049563 6 7 8 9 10 6 N 0.000000 7 N 5.103207 0.000000 8 N 6.963765 2.256432 0.000000 9 N 7.600624 10.649575 12.757208 0.000000 10 C 3.181543 2.946482 4.380437 10.282208 0.000000 11 C 2.481472 4.441094 5.821831 10.018448 1.556813 12 C 3.542380 2.417774 3.596316 10.326848 1.549607 13 C 4.625547 3.312490 4.120320 11.714471 1.531716 14 C 3.005886 5.362951 6.863227 10.067710 2.545497 15 C 1.296140 4.891764 6.455071 8.858929 2.527481 16 C 5.494206 4.140871 4.273513 12.836683 2.570995 17 C 5.437151 3.609935 4.433653 12.073915 2.543586 18 C 1.375197 5.967504 7.768284 6.859861 4.373477 19 C 6.826182 5.034093 4.723740 14.127937 3.861135 20 C 6.779562 4.595397 4.869371 13.426095 3.838689 21 C 6.039342 2.199213 1.322424 12.292807 3.504600 22 C 2.313879 6.416324 7.924831 7.771257 4.749342 23 C 7.357385 5.200962 4.985943 14.373147 4.327580 24 C 2.447093 6.680370 8.640831 5.392371 5.469677 25 C 6.416080 1.323813 1.353091 11.770688 4.038212 26 C 3.732654 7.887047 9.767123 4.832300 6.770295 27 C 2.823603 6.444519 8.575359 4.834664 5.503619 28 C 4.867318 8.737907 10.700413 3.509382 7.860369 29 C 4.207661 7.456280 9.620761 3.511749 6.795061 30 C 5.060684 8.548529 10.636575 2.592397 7.874580 31 C 6.455771 9.677367 11.782374 1.163117 9.189407 32 H 3.327603 4.928403 5.928497 10.927493 2.141950 33 H 2.962247 2.713229 4.211471 9.347393 2.162824 34 H 3.982562 3.298021 3.918900 10.980878 2.202739 35 H 2.758506 5.284888 7.046354 9.259457 2.814432 36 H 4.038094 5.455709 6.747073 11.014375 2.760775 37 H 3.258830 6.373953 7.828262 10.149537 3.496716 38 H 3.740506 1.953302 4.042311 9.572333 1.929180 39 H 5.193233 3.523890 4.778975 11.347633 2.703758 40 H 7.570605 5.853360 5.242610 14.984721 4.725327 41 H 7.517230 5.192418 5.483858 13.818884 4.710510 42 H 6.371656 3.226844 2.152265 12.903554 3.902735 43 H 3.357239 7.251086 8.663006 7.742009 5.762913 44 H 7.132971 2.102480 2.148238 11.960886 4.873173 45 H 4.091730 8.321636 10.052770 5.636732 7.076952 46 H 2.444744 5.667247 7.853640 5.657752 4.703848 47 H 5.835229 9.704721 11.608648 3.487455 8.849248 48 H 4.842000 7.573318 9.788572 3.491752 7.115570 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851801 4.482293 17 C 3.550555 3.642472 1.395775 3.601657 4.884644 18 C 3.663709 4.373636 5.853220 4.278158 2.216762 19 C 4.447356 4.371851 2.449456 4.873490 5.823140 20 C 4.730511 4.799567 2.439733 4.669544 6.144467 21 C 4.799525 2.524810 3.397127 5.990146 5.388675 22 C 3.912754 4.485399 6.146257 4.781226 2.437355 23 C 5.070583 5.068840 2.795994 5.193442 6.515970 24 C 4.920836 5.486471 6.971304 5.317296 3.576346 25 C 5.569213 3.463472 4.003482 6.467330 6.133067 26 C 6.151733 6.646254 8.278821 6.580469 4.721858 27 C 5.191326 5.704640 6.952372 5.363966 4.109773 28 C 7.340058 7.765141 9.369789 7.652362 5.968853 29 C 6.552473 6.973208 8.216021 6.630103 5.495409 30 C 7.515826 7.910954 9.345825 7.677572 6.295675 31 C 8.889097 9.231027 10.638657 8.981225 7.706391 32 H 1.095297 2.815240 2.628976 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741915 1.088946 2.866475 4.219519 3.052873 35 H 2.160986 4.174179 3.533961 1.090877 2.732916 36 H 2.169506 4.237268 2.696320 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709343 3.775491 3.728409 39 H 3.728232 3.887079 2.129099 3.586934 4.898418 40 H 5.167060 5.049547 3.426738 5.665439 6.474271 41 H 5.611495 5.714214 3.426394 5.367359 6.999817 42 H 4.961072 2.863639 3.702398 6.235242 5.549647 43 H 4.950102 5.346897 7.144501 5.831238 3.498585 44 H 6.419992 4.446146 4.796318 7.181422 6.979361 45 H 6.339326 6.845392 8.564273 6.879352 4.850027 46 H 4.532387 5.080775 6.087435 4.612844 3.698061 47 H 8.283567 8.682876 10.364395 8.624579 6.868905 48 H 7.016646 7.394569 8.453135 6.966592 6.129118 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608742 6.747587 0.000000 19 C 1.385581 2.785608 7.972281 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418197 4.103059 6.809811 4.130962 4.722907 22 C 6.634617 7.237748 1.373191 7.995888 8.515457 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866105 7.703991 1.467808 9.219244 9.080188 25 C 4.583483 4.098608 7.262495 5.181815 4.745931 26 C 9.093469 9.071748 2.508740 10.461130 10.444407 27 C 8.031932 7.449366 2.476685 9.332391 8.826354 28 C 10.276630 10.049846 3.777742 11.634808 11.433416 29 C 9.346393 8.606790 3.756700 10.627016 9.970107 30 C 10.394020 9.846144 4.267507 11.714315 11.222775 31 C 11.732654 11.054490 5.696758 13.036371 12.418703 32 H 2.754104 3.837006 4.316357 3.981996 4.808246 33 H 4.122629 4.470440 3.578362 5.447832 5.721386 34 H 2.913905 4.171442 4.667888 4.197606 5.168461 35 H 4.574479 3.812153 4.068038 5.598460 4.977182 36 H 3.397582 2.968707 5.339139 4.182328 3.826913 37 H 4.575661 4.603041 4.330642 5.541916 5.561464 38 H 3.983905 2.881600 4.847937 5.033954 4.193096 39 H 3.353242 1.084438 6.520218 3.869965 2.151084 40 H 2.154526 3.869361 8.638891 1.083796 3.413688 41 H 3.845355 2.167294 8.855334 3.403135 1.084567 42 H 3.321688 4.597423 7.073042 3.959614 5.097025 43 H 7.551609 8.273535 2.218441 8.904091 9.539433 44 H 5.464850 4.624643 7.983969 5.941419 5.158419 45 H 9.236173 9.481603 2.741120 10.608030 10.829785 46 H 7.248691 6.472821 2.661148 8.503894 7.838988 47 H 11.220539 11.088752 4.656948 12.588049 12.471327 48 H 9.671663 8.674381 4.626699 10.894545 10.001354 21 22 23 24 25 21 C 0.000000 22 C 6.830914 0.000000 23 C 4.712971 8.823592 0.000000 24 C 7.818129 2.537823 9.737701 0.000000 25 C 2.087147 7.641170 5.230768 7.970369 0.000000 26 C 8.919997 3.035044 11.051848 1.402920 9.145340 27 C 7.923272 3.766522 9.658372 1.403105 7.717666 28 C 9.957455 4.416211 12.139254 2.424540 9.969408 29 C 9.072185 4.950324 10.880101 2.424688 8.672999 30 C 10.029396 5.215542 12.065327 2.799977 9.757804 31 C 11.259720 6.621171 13.324543 4.229256 10.837056 32 H 4.794827 4.235886 4.841729 5.688578 5.922446 33 H 3.252363 3.764122 6.105016 4.580776 3.887727 34 H 2.648849 4.459151 5.152743 5.927747 4.131731 35 H 6.298036 4.864040 5.739788 4.855322 6.446912 36 H 5.964619 5.803991 4.337257 6.372018 6.411039 37 H 6.875162 4.702331 5.954263 5.378801 7.495197 38 H 3.676528 5.578217 5.086711 5.514816 3.138913 39 H 4.574337 7.202073 3.376877 7.304542 4.135084 40 H 4.612959 8.512980 2.163377 9.950799 5.907854 41 H 5.540609 9.384137 2.145529 9.744868 5.232630 42 H 1.080805 6.891302 4.799886 8.200871 3.147107 43 H 7.560207 1.081076 9.794801 2.946590 8.434241 44 H 3.132076 8.475683 5.778775 8.555204 1.081067 45 H 9.111713 2.745394 11.316581 2.163512 9.562254 46 H 7.258001 4.022659 8.734265 2.146587 6.942345 47 H 10.845772 5.084065 13.141092 3.409975 10.917025 48 H 9.366029 5.891497 11.014408 3.410213 8.734616 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812627 6.127969 8.077157 7.506249 8.384047 33 H 5.692839 4.836603 6.776293 6.072252 6.942389 34 H 6.976411 6.361800 8.189923 7.671532 8.499655 35 H 6.175507 4.653172 7.112676 5.833084 6.969412 36 H 7.656982 6.333591 8.709464 7.566455 8.673581 37 H 6.515643 5.584483 7.613276 6.829168 7.753758 38 H 6.857551 5.123421 7.696290 6.194132 7.411253 39 H 8.699359 6.870711 9.568418 7.934345 9.231990 40 H 11.136051 10.171207 12.359094 11.493720 12.526812 41 H 11.131783 9.360252 12.045738 10.422739 11.726783 42 H 9.237772 8.468656 10.358260 9.676418 10.560768 43 H 2.933861 4.309153 4.265563 5.311130 5.296180 44 H 9.732513 8.151782 10.447828 8.987462 10.109508 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254309 3.315311 0.000000 34 H 9.860554 2.586412 1.779276 0.000000 35 H 8.209487 3.061822 4.262399 4.716025 0.000000 36 H 9.948451 2.505693 4.735633 4.530748 1.776280 37 H 9.061021 2.487798 4.900106 4.856847 1.774644 38 H 8.573001 4.032778 2.551115 3.470922 3.471071 39 H 10.371390 4.285234 4.506256 4.628189 3.475860 40 H 13.875749 4.519556 6.127139 4.669931 6.483467 41 H 12.857396 5.783723 6.574140 6.173509 5.530227 42 H 11.839558 4.719929 3.649179 2.548088 6.703197 43 H 6.631090 5.175624 4.582824 5.225086 5.926548 44 H 11.093452 6.855922 4.776515 5.183204 7.044358 45 H 4.584413 6.847277 5.922262 7.009758 6.633281 46 H 4.601479 5.550368 4.326317 5.843809 3.811781 47 H 2.671109 8.960848 7.679331 9.041083 8.128090 48 H 2.673002 8.033470 6.550637 8.193947 6.060841 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968042 4.812841 0.000000 39 H 3.090799 4.641434 2.413448 0.000000 40 H 5.004393 6.210147 6.009137 4.953679 0.000000 41 H 4.483353 6.254673 4.749604 2.504938 4.301250 42 H 6.199535 7.012997 4.499668 5.237225 4.204092 43 H 6.850908 5.680137 6.555630 8.257518 9.355004 44 H 7.085539 8.241591 3.658947 4.495533 6.698029 45 H 7.966147 6.713269 7.401886 9.220411 11.195450 46 H 5.504485 4.984669 4.192085 5.839707 9.393571 47 H 9.695152 8.521308 8.735851 10.632251 13.276069 48 H 7.813711 7.251162 6.270347 7.896643 11.817909 41 42 43 44 45 41 H 0.000000 42 H 6.003685 0.000000 43 H 10.426753 7.554464 0.000000 44 H 5.441005 4.163721 9.271376 0.000000 45 H 11.588569 9.308052 2.291567 10.231725 0.000000 46 H 8.329003 7.866814 4.771077 7.348421 4.296628 47 H 13.103847 11.201898 4.726096 11.404336 2.462559 48 H 10.348267 10.060815 6.330363 8.927318 4.962018 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864657 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3650207405 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3106768314 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2153. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2813 2466. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 2 cycles NFock= 2 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 0.000000332 -0.000000805 -0.000000581 2 9 0.000000246 -0.000000276 0.000000338 3 9 -0.000000208 0.000000907 0.000000898 4 8 -0.000000162 0.000000406 0.000000231 5 7 0.000000421 -0.000000039 0.000000742 6 7 0.000000073 -0.000000186 -0.000000570 7 7 0.000000035 0.000000255 0.000001220 8 7 0.000000319 0.000000223 0.000001589 9 7 -0.000000158 -0.000000142 -0.000001116 10 6 0.000000027 0.000000164 0.000000168 11 6 -0.000000051 -0.000000043 -0.000000298 12 6 0.000000199 -0.000000171 0.000000481 13 6 -0.000000027 0.000000319 0.000000442 14 6 -0.000000301 0.000000301 -0.000000588 15 6 -0.000000030 -0.000000350 -0.000000435 16 6 -0.000000066 0.000000110 0.000000428 17 6 -0.000000350 0.000000756 0.000000419 18 6 0.000000209 -0.000000505 -0.000000640 19 6 -0.000000020 0.000000314 0.000000545 20 6 -0.000000393 0.000000927 0.000000706 21 6 0.000000374 -0.000000277 0.000001309 22 6 0.000000309 -0.000000839 -0.000000826 23 6 -0.000000270 0.000000704 0.000000726 24 6 -0.000000005 -0.000000432 -0.000000816 25 6 0.000000293 0.000000193 0.000001444 26 6 -0.000000014 -0.000000733 -0.000001008 27 6 -0.000000138 -0.000000129 -0.000000520 28 6 0.000000121 -0.000000712 -0.000000870 29 6 -0.000000423 0.000000003 -0.000000840 30 6 -0.000000151 -0.000000296 -0.000000937 31 6 0.000000093 -0.000000094 -0.000001122 32 1 0.000000030 -0.000000202 -0.000000318 33 1 0.000000271 -0.000000349 0.000000370 34 1 0.000000367 -0.000000474 0.000000420 35 1 -0.000000409 0.000000478 -0.000000587 36 1 -0.000000412 0.000000504 -0.000000472 37 1 -0.000000334 0.000000184 -0.000000925 38 1 -0.000000124 0.000000422 0.000000524 39 1 -0.000000380 0.000000915 0.000000456 40 1 0.000000086 0.000000140 0.000000624 41 1 -0.000000499 0.000001258 0.000000779 42 1 0.000000490 -0.000000424 0.000001247 43 1 0.000000415 -0.000001170 -0.000000851 44 1 0.000000120 0.000000542 0.000001734 45 1 0.000000322 -0.000000991 -0.000001127 46 1 -0.000000180 0.000000162 -0.000000489 47 1 0.000000242 -0.000000862 -0.000001244 48 1 -0.000000288 0.000000313 -0.000000661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001734 RMS 0.000000590 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 0.000000048 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 116 Trust test= 0.00D+00 RLast= 7.71D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00207 0.00334 0.00397 0.00459 0.00547 Eigenvalues --- 0.00817 0.00986 0.01305 0.01420 0.01522 Eigenvalues --- 0.01814 0.01861 0.01914 0.02047 0.02060 Eigenvalues --- 0.02122 0.02132 0.02154 0.02163 0.02172 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02241 0.02244 0.02255 0.02264 0.02448 Eigenvalues --- 0.02474 0.02509 0.02661 0.02844 0.04000 Eigenvalues --- 0.04789 0.05016 0.05106 0.05570 0.05653 Eigenvalues --- 0.05701 0.05761 0.05968 0.06491 0.06710 Eigenvalues --- 0.07387 0.08023 0.08298 0.09202 0.12519 Eigenvalues --- 0.14523 0.14895 0.15925 0.15950 0.16000 Eigenvalues --- 0.16002 0.16003 0.16006 0.16010 0.16019 Eigenvalues --- 0.16047 0.16083 0.16350 0.16621 0.17061 Eigenvalues --- 0.17535 0.19649 0.20415 0.21610 0.22066 Eigenvalues --- 0.22556 0.22765 0.23393 0.23900 0.24108 Eigenvalues --- 0.24707 0.24759 0.24861 0.24998 0.25058 Eigenvalues --- 0.25220 0.25691 0.25864 0.26587 0.27298 Eigenvalues --- 0.28323 0.28874 0.29608 0.31586 0.31692 Eigenvalues --- 0.32867 0.33118 0.34218 0.34444 0.34463 Eigenvalues --- 0.34492 0.34617 0.34811 0.35013 0.35326 Eigenvalues --- 0.35346 0.35380 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35901 0.35965 0.36157 0.36238 Eigenvalues --- 0.37189 0.41236 0.42214 0.42409 0.42742 Eigenvalues --- 0.43038 0.44582 0.44892 0.45389 0.46064 Eigenvalues --- 0.46490 0.46722 0.46971 0.47481 0.47872 Eigenvalues --- 0.48656 0.49109 0.49774 0.50406 0.52624 Eigenvalues --- 0.52842 0.54054 0.55246 0.56251 0.60523 Eigenvalues --- 0.65115 0.65480 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-3.52593558D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06567313D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 -0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 -0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59495 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 -0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 0.00000 0.00000 0.00000 2.61882 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 -0.00000 0.00000 -0.00000 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0.00000 3.13304 D120 -0.00560 0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.324450D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748935 -1.664369 2.622772 2 9 0 -3.555860 -0.969135 1.768332 3 9 0 -6.961802 -0.893004 -1.449309 4 8 0 -0.770953 0.251614 -1.224652 5 7 0 -2.109178 1.983786 0.749160 6 7 0 1.548948 -1.080066 0.259550 7 7 0 -1.832935 2.689729 -0.368472 8 7 0 -3.694839 3.487526 0.625668 9 7 0 8.590546 0.979948 -1.725824 10 6 0 -1.492862 -0.226073 -0.115071 11 6 0 -0.877925 -1.596617 0.293744 12 6 0 -1.355139 0.789136 1.047540 13 6 0 -2.971500 -0.419444 -0.464914 14 6 0 -0.803461 -2.546266 -0.903097 15 6 0 0.481910 -1.425971 0.908980 16 6 0 -3.932429 -0.776911 0.480838 17 6 0 -3.422341 -0.231622 -1.772451 18 6 0 2.645814 -0.977196 1.082636 19 6 0 -5.275402 -0.941807 0.182393 20 6 0 -4.759802 -0.387374 -2.124205 21 6 0 -3.227307 2.461601 1.316824 22 6 0 2.399122 -1.256187 2.404363 23 6 0 -5.667098 -0.739856 -1.134746 24 6 0 3.931039 -0.573821 0.499591 25 6 0 -2.812068 3.580258 -0.395592 26 6 0 5.129832 -0.655455 1.223758 27 6 0 3.964135 -0.089752 -0.816952 28 6 0 6.329473 -0.255669 0.656729 29 6 0 5.159000 0.311255 -1.394576 30 6 0 6.349592 0.232024 -0.658466 31 6 0 7.584895 0.644185 -1.247527 32 1 0 -1.542628 -2.019842 1.054485 33 1 0 -0.300463 1.052205 1.158504 34 1 0 -1.726044 0.385126 1.988290 35 1 0 -0.126059 -2.143077 -1.657138 36 1 0 -1.792340 -2.676692 -1.350653 37 1 0 -0.432881 -3.524740 -0.586517 38 1 0 -0.969634 1.204781 -1.298550 39 1 0 -2.689625 0.037803 -2.525142 40 1 0 -5.988800 -1.215316 0.951073 41 1 0 -5.101263 -0.239686 -3.142968 42 1 0 -3.649781 2.040187 2.217970 43 1 0 3.081135 -1.233090 3.242844 44 1 0 -2.880784 4.322630 -1.178451 45 1 0 5.131365 -1.046986 2.236289 46 1 0 3.035157 -0.032136 -1.374390 47 1 0 7.254506 -0.322858 1.220366 48 1 0 5.179397 0.688041 -2.412258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443498 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558916 4.266601 6.299780 0.000000 5 N 4.998826 3.442578 6.054515 2.947405 0.000000 6 N 2.562469 5.324264 8.682630 3.059112 4.796748 7 N 5.879775 4.574023 6.348973 2.793788 1.350469 8 N 7.090668 4.602915 5.845308 4.737502 2.188791 9 N 9.348453 12.788402 15.667162 9.403155 11.028025 10 C 3.819703 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120813 6.367642 2.394353 3.813486 12 C 3.595576 2.907616 6.363845 2.406878 1.443882 13 C 4.992522 2.372978 4.137125 2.422793 2.827206 14 C 3.952142 4.147237 6.399750 2.816485 4.995620 15 C 1.750776 4.153404 7.826521 2.989372 4.285525 16 C 5.224043 1.355136 3.593890 3.736508 3.319290 17 C 6.226579 3.619240 3.615195 2.750174 3.604297 18 C 2.538183 6.239471 9.936001 4.302075 5.611468 19 C 6.539891 2.339395 2.347080 4.867657 4.348021 20 C 7.383135 4.115794 2.357955 4.138649 4.572137 21 C 5.877042 3.475882 5.731607 4.168550 1.341925 22 C 1.713894 5.995727 10.129639 5.049018 5.793262 23 C 7.492605 3.596909 1.341143 4.996331 4.860671 24 C 3.977811 7.603923 11.070415 5.075735 6.564135 25 C 7.021209 5.092423 6.191985 3.991662 2.086440 26 C 4.708227 8.708398 12.385852 6.452654 7.719722 27 C 4.964739 8.000458 10.973659 4.764852 6.605861 28 C 6.082119 9.973189 13.472178 7.362946 8.731239 29 C 6.284175 9.359069 12.180603 5.932687 7.760114 30 C 6.762410 10.268890 13.382239 7.143046 8.752192 31 C 8.187734 11.653953 14.629083 8.365096 9.987809 32 H 2.799490 2.380476 6.075047 3.308996 4.055027 33 H 3.259615 3.880118 7.413364 2.557682 2.075297 34 H 3.275442 2.287058 6.392485 3.354552 2.058628 35 H 4.394588 4.987536 6.952213 2.517434 5.172430 36 H 4.824000 3.969108 5.469426 3.103882 5.121490 37 H 3.893225 4.672197 7.092056 3.844783 5.910826 38 H 5.153859 4.562920 6.350552 0.976454 2.469519 39 H 6.420444 4.494241 4.502812 2.327722 3.852897 40 H 6.956529 2.578316 2.610067 5.840513 5.032543 41 H 8.336564 5.200119 2.599406 4.761607 5.389347 42 H 5.765093 3.044177 5.746479 4.830972 2.129329 43 H 2.451459 6.803937 11.090200 6.082881 6.595915 44 H 7.966700 6.094427 6.628040 4.585488 3.127499 45 H 4.442547 8.700168 12.643260 6.964326 7.988904 46 H 4.885519 7.361805 10.034236 3.819609 5.919255 47 H 6.788878 10.843522 14.476038 8.409289 9.655114 48 H 7.107345 9.824881 12.281519 6.083383 8.049649 6 7 8 9 10 6 N 0.000000 7 N 5.103224 0.000000 8 N 6.963781 2.256432 0.000000 9 N 7.600624 10.649635 12.757279 0.000000 10 C 3.181549 2.946482 4.380436 10.282225 0.000000 11 C 2.481473 4.441096 5.821829 10.018448 1.556813 12 C 3.542395 2.417774 3.596316 10.326888 1.549607 13 C 4.625550 3.312490 4.120317 11.714483 1.531716 14 C 3.005880 5.362954 6.863224 10.067693 2.545497 15 C 1.296141 4.891766 6.455073 8.858929 2.527481 16 C 5.494212 4.140868 4.273505 12.836698 2.570995 17 C 5.437150 3.609939 4.433655 12.073920 2.543586 18 C 1.375198 5.967516 7.768298 6.859862 4.373480 19 C 6.826186 5.034092 4.723734 14.127949 3.861135 20 C 6.779560 4.595401 4.869374 13.426097 3.838689 21 C 6.039358 2.199213 1.322424 12.292870 3.504598 22 C 2.313879 6.416320 7.924830 7.771260 4.749339 23 C 7.357385 5.200964 4.985942 14.373152 4.327580 24 C 2.447093 6.680396 8.640860 5.392372 5.469684 25 C 6.416096 1.323813 1.353091 11.770759 4.038211 26 C 3.732656 7.887051 9.767130 4.832300 6.770296 27 C 2.823599 6.444585 8.575428 4.834665 5.503639 28 C 4.867320 8.737923 10.700435 3.509382 7.860374 29 C 4.207658 7.456352 9.620840 3.511750 6.795081 30 C 5.060683 8.548576 10.636630 2.592397 7.874593 31 C 6.455771 9.677422 11.782438 1.163117 9.189422 32 H 3.327603 4.928401 5.928491 10.927492 2.141949 33 H 2.962265 2.713229 4.211472 9.347439 2.162823 34 H 3.982575 3.298021 3.918900 10.980915 2.202740 35 H 2.758502 5.284893 7.046353 9.259439 2.814432 36 H 4.038090 5.455712 6.747069 11.014358 2.760776 37 H 3.258819 6.373956 7.828259 10.149506 3.496716 38 H 3.740515 1.953305 4.042312 9.572364 1.929179 39 H 5.193230 3.523897 4.778980 11.347634 2.703759 40 H 7.570610 5.853357 5.242601 14.984736 4.725328 41 H 7.517225 5.192424 5.483864 13.818880 4.710510 42 H 6.371669 3.226844 2.152266 12.903614 3.902732 43 H 3.357239 7.251082 8.663005 7.742016 5.762909 44 H 7.132987 2.102480 2.148239 11.960960 4.873172 45 H 4.091736 8.321616 10.052750 5.636731 7.076947 46 H 2.444736 5.667339 7.853732 5.657753 4.703876 47 H 5.835232 9.704725 11.608655 3.487455 8.849250 48 H 4.841996 7.573415 9.788676 3.491753 7.115597 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529642 3.903107 3.068512 0.000000 15 C 1.502261 2.881084 3.850548 2.488144 0.000000 16 C 3.168109 3.068563 1.394853 3.851797 4.482296 17 C 3.550553 3.642475 1.395775 3.601651 4.884641 18 C 3.663710 4.373647 5.853222 4.278155 2.216762 19 C 4.447356 4.371853 2.449456 4.873483 5.823142 20 C 4.730508 4.799570 2.439733 4.669534 6.144464 21 C 4.799522 2.524810 3.397124 5.990142 5.388677 22 C 3.912754 4.485397 6.146256 4.781226 2.437354 23 C 5.070581 5.068844 2.795994 5.193433 6.515970 24 C 4.920836 5.486491 6.971309 5.317289 3.576347 25 C 5.569212 3.463472 4.003479 6.467330 6.133069 26 C 6.151736 6.646258 8.278822 6.580474 4.721860 27 C 5.191323 5.704687 6.952385 5.363940 4.109771 28 C 7.340060 7.765153 9.369792 7.652361 5.968855 29 C 6.552470 6.973257 8.216034 6.630077 5.495407 30 C 7.515825 7.910986 9.345834 7.677558 6.295675 31 C 8.889096 9.231064 10.638668 8.981209 7.706391 32 H 1.095297 2.815237 2.628977 2.157688 2.114854 33 H 2.845616 1.092639 3.454805 4.177583 2.610694 34 H 2.741915 1.088946 2.866480 4.219519 3.052875 35 H 2.160986 4.174182 3.533955 1.090877 2.732916 36 H 2.169506 4.237268 2.696316 1.093251 3.441287 37 H 2.165775 4.704277 4.012759 1.093144 2.734626 38 H 3.223607 2.413610 2.709340 3.775494 3.728408 39 H 3.728230 3.887083 2.129100 3.586929 4.898414 40 H 5.167060 5.049549 3.426738 5.665432 6.474275 41 H 5.611491 5.714218 3.426394 5.367349 6.999813 42 H 4.961066 2.863637 3.702394 6.235235 5.549647 43 H 4.950101 5.346894 7.144500 5.831238 3.498584 44 H 6.419991 4.446146 4.796315 7.181423 6.979363 45 H 6.339333 6.845378 8.564270 6.879370 4.850032 46 H 4.532382 5.080839 6.087453 4.612803 3.698057 47 H 8.283570 8.682879 10.364396 8.624585 6.868907 48 H 7.016642 7.394632 8.453153 6.966556 6.129116 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608748 6.747585 0.000000 19 C 1.385581 2.785608 7.972286 0.000000 20 C 2.760894 1.391686 8.091654 2.427681 0.000000 21 C 3.418190 4.103061 6.809825 4.130957 4.722910 22 C 6.634621 7.237744 1.373191 7.995892 8.515453 23 C 2.370772 2.388284 8.606835 1.388909 1.387969 24 C 7.866113 7.703991 1.467807 9.219251 9.080187 25 C 4.583476 4.098610 7.262508 5.181809 4.745932 26 C 9.093473 9.071745 2.508740 10.461134 10.444404 27 C 8.031947 7.449372 2.476684 9.332402 8.826356 28 C 10.276637 10.049844 3.777743 11.634813 11.433414 29 C 9.346409 8.606795 3.756700 10.627028 9.970109 30 C 10.394033 9.846147 4.267508 11.714324 11.222775 31 C 11.732668 11.054493 5.696759 13.036382 12.418704 32 H 2.754106 3.837006 4.316358 3.981997 4.808246 33 H 4.122630 4.470440 3.578375 5.447834 5.721387 34 H 2.913911 4.171448 4.667898 4.197613 5.168468 35 H 4.574473 3.812143 4.068036 5.598451 4.977169 36 H 3.397574 2.968701 5.339137 4.182317 3.826904 37 H 4.575658 4.603036 4.330636 5.541910 5.561456 38 H 3.983903 2.881599 4.847941 5.033952 4.193094 39 H 3.353243 1.084438 6.520214 3.869964 2.151083 40 H 2.154526 3.869360 8.638899 1.083796 3.413687 41 H 3.845355 2.167293 8.855329 3.403135 1.084567 42 H 3.321680 4.597424 7.073055 3.959609 5.097027 43 H 7.551613 8.273531 2.218441 8.904095 9.539431 44 H 5.464844 4.624644 7.983982 5.941413 5.158421 45 H 9.236174 9.481598 2.741122 10.608031 10.829782 46 H 7.248711 6.472830 2.661147 8.503908 7.838992 47 H 11.220543 11.088749 4.656949 12.588053 12.471324 48 H 9.671684 8.674389 4.626699 10.894560 10.001358 21 22 23 24 25 21 C 0.000000 22 C 6.830914 0.000000 23 C 4.712971 8.823592 0.000000 24 C 7.818157 2.537824 9.737703 0.000000 25 C 2.087147 7.641168 5.230767 7.970397 0.000000 26 C 8.920004 3.035042 11.051848 1.402920 9.145345 27 C 7.923335 3.766525 9.658378 1.403105 7.717736 28 C 9.957475 4.416211 12.139255 2.424540 9.969428 29 C 9.072255 4.950327 10.880107 2.424689 8.673078 30 C 10.029445 5.215544 12.065331 2.799978 9.757858 31 C 11.259778 6.621174 13.324548 4.229257 10.837119 32 H 4.794819 4.235886 4.841730 5.688578 5.922442 33 H 3.252365 3.764119 6.105018 4.580801 3.887728 34 H 2.648849 4.459150 5.152751 5.927765 4.131732 35 H 6.298035 4.864042 5.739776 4.855316 6.446914 36 H 5.964614 5.803992 4.337246 6.372012 6.411038 37 H 6.875158 4.702332 5.954256 5.378787 7.495197 38 H 3.676528 5.578211 5.086709 5.514829 3.138915 39 H 4.574341 7.202067 3.376877 7.304539 4.135089 40 H 4.612952 8.512987 2.163376 9.950807 5.907847 41 H 5.540614 9.384132 2.145529 9.744864 5.232634 42 H 1.080805 6.891303 4.799886 8.200897 3.147108 43 H 7.560207 1.081076 9.794802 2.946593 8.434238 44 H 3.132077 8.475681 5.778773 8.555232 1.081067 45 H 9.111695 2.745390 11.316581 2.163512 9.562234 46 H 7.258085 4.022662 8.734273 2.146586 6.942440 47 H 10.845779 5.084064 13.141092 3.409975 10.917031 48 H 9.366122 5.891501 11.014417 3.410214 8.734723 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428840 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718017 3.719403 2.451940 2.453045 1.429281 32 H 6.812630 6.127966 8.077158 7.506246 8.384046 33 H 5.692843 4.836661 6.776308 6.072310 6.942427 34 H 6.976414 6.361842 8.189934 7.671575 8.499685 35 H 6.175514 4.653143 7.112677 5.833055 6.969398 36 H 7.656987 6.333569 8.709464 7.566431 8.673569 37 H 6.515647 5.584442 7.613272 6.829125 7.753733 38 H 6.857551 5.123459 7.696297 6.194172 7.411277 39 H 8.699354 6.870713 9.568414 7.934347 9.231990 40 H 11.136057 10.171221 12.359102 11.493735 12.526824 41 H 11.131777 9.360250 12.045733 10.422735 11.726779 42 H 9.237778 8.468714 10.358279 9.676483 10.560814 43 H 2.933858 4.309159 4.265564 5.311138 5.296186 44 H 9.732518 8.151854 10.447848 8.987545 10.109564 45 H 1.085595 3.406025 2.134632 3.876695 3.391099 46 H 3.395079 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254352 3.315308 0.000000 34 H 9.860588 2.586408 1.779275 0.000000 35 H 8.209471 3.061822 4.262403 4.716027 0.000000 36 H 9.948436 2.505692 4.735635 4.530747 1.776280 37 H 9.060993 2.487798 4.900107 4.856846 1.774644 38 H 8.573029 4.032777 2.551114 3.470923 3.471075 39 H 10.371391 4.285234 4.506257 4.628195 3.475851 40 H 13.875762 4.519558 6.127141 4.669938 6.483459 41 H 12.857392 5.783723 6.574141 6.173516 5.530212 42 H 11.839613 4.719918 3.649180 2.548086 6.703192 43 H 6.631096 5.175624 4.582821 5.225084 5.926550 44 H 11.093519 6.855919 4.776515 5.183204 7.044361 45 H 4.584413 6.847283 5.922244 7.009744 6.633302 46 H 4.601480 5.550362 4.326396 5.843865 3.811732 47 H 2.671109 8.960851 7.679335 9.041086 8.128098 48 H 2.673002 8.033465 6.550711 8.194004 6.060800 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968047 4.812844 0.000000 39 H 3.090798 4.641430 2.413449 0.000000 40 H 5.004383 6.210142 6.009135 4.953679 0.000000 41 H 4.483343 6.254663 4.749603 2.504937 4.301250 42 H 6.199525 7.012988 4.499667 5.237227 4.204085 43 H 6.850909 5.680138 6.555623 8.257511 9.355012 44 H 7.085540 8.241592 3.658948 4.495538 6.698021 45 H 7.966164 6.713294 7.401873 9.220405 11.195454 46 H 5.504449 4.984607 4.192143 5.839713 9.393588 47 H 9.695158 8.521314 8.735852 10.632246 13.276075 48 H 7.813677 7.251105 6.270403 7.896648 11.817927 41 42 43 44 45 41 H 0.000000 42 H 6.003689 0.000000 43 H 10.426748 7.554465 0.000000 44 H 5.441010 4.163722 9.271373 0.000000 45 H 11.588564 9.308034 2.291556 10.231704 0.000000 46 H 8.329002 7.866891 4.771084 7.348520 4.296628 47 H 13.103841 11.201906 4.726094 11.404341 2.462558 48 H 10.348265 10.060900 6.330373 8.927432 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488693 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864662 0.0631278 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3643404958 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3099965834 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 1513 831. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 2812 2619. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000246 -0.000000965 -0.000000597 2 9 0.000000152 -0.000000260 0.000000223 3 9 -0.000000669 0.000000851 0.000000794 4 8 -0.000000201 0.000000325 0.000000076 5 7 -0.000000305 -0.000000081 0.000001196 6 7 -0.000000276 -0.000000382 -0.000000362 7 7 0.000000552 0.000000009 0.000000648 8 7 0.000000377 -0.000000411 0.000001509 9 7 -0.000000512 -0.000000191 -0.000000929 10 6 -0.000000249 -0.000000049 0.000000483 11 6 0.000000009 0.000000149 -0.000000471 12 6 0.000000414 -0.000000313 0.000000292 13 6 -0.000000274 0.000000461 0.000000034 14 6 -0.000000402 0.000000247 -0.000000589 15 6 0.000000382 -0.000000094 -0.000000550 16 6 0.000000375 0.000000152 0.000000607 17 6 -0.000000114 0.000000731 0.000000708 18 6 -0.000000242 -0.000000594 -0.000000870 19 6 -0.000000183 0.000000292 0.000000631 20 6 -0.000000406 0.000000938 0.000000612 21 6 0.000000697 0.000000086 0.000001273 22 6 0.000000339 -0.000000887 -0.000000465 23 6 0.000000215 0.000000814 0.000000725 24 6 0.000000219 -0.000000464 -0.000000712 25 6 0.000000010 0.000000574 0.000001986 26 6 0.000000653 -0.000000672 -0.000001044 27 6 -0.000000186 0.000000113 -0.000000976 28 6 -0.000000154 -0.000000612 -0.000001336 29 6 0.000000234 -0.000000004 -0.000000495 30 6 -0.000000024 -0.000000261 -0.000000908 31 6 -0.000000165 -0.000000222 -0.000001075 32 1 0.000000055 -0.000000279 -0.000000251 33 1 0.000000254 -0.000000201 0.000000379 34 1 0.000000254 -0.000000494 0.000000348 35 1 -0.000000389 0.000000484 -0.000000554 36 1 -0.000000350 0.000000505 -0.000000431 37 1 -0.000000334 0.000000214 -0.000000973 38 1 -0.000000054 0.000000524 0.000000507 39 1 -0.000000395 0.000000887 0.000000529 40 1 0.000000102 0.000000119 0.000000721 41 1 -0.000000536 0.000001263 0.000000754 42 1 0.000000502 -0.000000231 0.000001050 43 1 0.000000560 -0.000001095 -0.000000796 44 1 0.000000121 0.000000500 0.000001730 45 1 0.000000253 -0.000001074 -0.000001050 46 1 -0.000000256 0.000000164 -0.000000525 47 1 0.000000117 -0.000000895 -0.000001227 48 1 -0.000000415 0.000000326 -0.000000631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001986 RMS 0.000000614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000396 RMS 0.000000098 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 18 117 DE= 3.05D-11 DEPred=-1.32D-11 R=-2.30D+00 Trust test=-2.30D+00 RLast= 8.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-8.00215361D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664418D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003230 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 -0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 -0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 -0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59495 0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65149 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61882 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A4 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 -0.00000 0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 -0.00000 0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90725 0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 -0.00000 0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 0.00000 0.00000 -0.00000 -0.00000 1.91038 A20 1.88471 -0.00000 0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 -0.00000 0.00000 0.00000 0.00000 1.91835 A22 1.90273 -0.00000 0.00000 -0.00000 -0.00000 1.90272 A23 1.88349 0.00000 0.00000 -0.00000 -0.00000 1.88349 A24 1.89623 0.00000 0.00000 0.00000 0.00000 1.89623 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90749 0.00000 0.00000 0.00000 0.00000 1.90749 A27 2.14424 -0.00000 0.00000 -0.00000 -0.00000 2.14424 A28 2.10457 -0.00000 0.00000 0.00000 0.00000 2.10457 A29 2.03435 0.00000 0.00000 0.00000 0.00000 2.03435 A30 1.91942 -0.00000 0.00000 -0.00000 -0.00000 1.91942 A31 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A32 1.92369 0.00000 0.00000 0.00000 0.00000 1.92369 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89485 -0.00000 0.00000 0.00000 0.00000 1.89485 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A38 2.17768 -0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04553 -0.00000 0.00000 -0.00000 -0.00000 2.04553 A41 2.15578 -0.00000 0.00000 -0.00000 -0.00000 2.15577 A42 2.13192 0.00000 0.00000 -0.00000 -0.00000 2.13192 A43 2.05488 -0.00000 0.00000 -0.00000 -0.00000 2.05488 A44 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637 A45 2.00160 0.00000 0.00000 0.00000 0.00000 2.00160 A46 2.07282 0.00000 0.00000 0.00000 0.00000 2.07282 A47 2.20865 -0.00000 0.00000 -0.00000 -0.00000 2.20865 A48 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 A49 2.11211 -0.00000 0.00000 -0.00000 -0.00000 2.11211 A50 2.12194 0.00000 0.00000 0.00000 0.00000 2.12194 A51 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12321 0.00000 0.00000 0.00000 0.00000 2.12322 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 1.92807 0.00000 0.00000 -0.00000 -0.00000 1.92807 A55 2.14072 0.00000 0.00000 0.00000 0.00000 2.14073 A56 2.21437 -0.00000 0.00000 -0.00000 -0.00000 2.21437 A57 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A58 2.11025 0.00000 0.00000 0.00000 0.00000 2.11025 A59 2.25088 -0.00000 0.00000 -0.00000 -0.00000 2.25088 A60 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 A61 2.08615 -0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A63 2.12607 -0.00000 0.00000 -0.00000 -0.00000 2.12607 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.07631 -0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 0.00000 0.00000 0.00000 0.00000 2.00532 A67 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A68 2.15574 -0.00000 0.00000 -0.00000 -0.00000 2.15574 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 -0.00000 0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 0.00000 0.00000 0.00000 0.00000 2.10427 A75 2.09013 0.00000 0.00000 0.00000 0.00000 2.09013 A76 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A77 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A78 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10278 -0.00000 0.00000 -0.00000 -0.00000 2.10278 A80 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A81 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A82 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A83 2.09586 -0.00000 0.00000 -0.00000 -0.00000 2.09586 A84 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12107 0.00000 0.00000 0.00000 0.00000 -3.12107 D3 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D4 3.12494 -0.00000 0.00000 -0.00001 -0.00001 3.12494 D5 -2.84355 0.00000 0.00000 0.00001 0.00001 -2.84354 D6 -0.75947 0.00000 0.00000 0.00001 0.00001 -0.75946 D7 1.35325 -0.00000 0.00000 0.00001 0.00001 1.35325 D8 3.00371 0.00000 0.00000 0.00001 0.00001 3.00372 D9 0.01494 0.00000 0.00000 -0.00000 -0.00000 0.01494 D10 -1.01660 -0.00000 0.00000 0.00000 0.00000 -1.01660 D11 1.06003 0.00000 0.00000 0.00000 0.00000 1.06004 D12 3.12998 0.00000 0.00000 0.00000 0.00000 3.12999 D13 1.93669 0.00000 0.00000 0.00001 0.00001 1.93670 D14 -2.26986 0.00000 0.00000 0.00001 0.00001 -2.26984 D15 -0.19991 0.00000 0.00000 0.00001 0.00001 -0.19989 D16 -0.02239 0.00000 0.00000 0.00000 0.00000 -0.02238 D17 3.12538 -0.00000 0.00000 0.00000 0.00000 3.12538 D18 -2.99073 0.00000 0.00000 -0.00001 -0.00001 -2.99073 D19 0.15704 -0.00000 0.00000 -0.00001 -0.00001 0.15703 D20 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D21 3.12163 -0.00000 0.00000 -0.00000 -0.00000 3.12163 D22 0.00031 0.00000 0.00000 0.00000 0.00000 0.00032 D23 -3.12624 0.00000 0.00000 0.00001 0.00001 -3.12623 D24 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D25 3.13091 0.00000 0.00000 0.00000 0.00000 3.13091 D26 0.01888 -0.00000 0.00000 -0.00000 -0.00000 0.01887 D27 -3.12921 -0.00000 0.00000 -0.00000 -0.00000 -3.12921 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13961 0.00000 0.00000 0.00000 0.00000 3.13961 D30 -0.91733 0.00000 0.00000 0.00001 0.00001 -0.91732 D31 1.23694 0.00000 0.00000 0.00001 0.00001 1.23694 D32 -2.99584 0.00000 0.00000 0.00001 0.00001 -2.99583 D33 -2.98712 -0.00000 0.00000 0.00000 0.00000 -2.98712 D34 -0.83286 0.00000 0.00000 0.00001 0.00001 -0.83285 D35 1.21755 0.00000 0.00000 0.00001 0.00001 1.21756 D36 1.18781 0.00000 0.00000 0.00001 0.00001 1.18781 D37 -2.94111 0.00000 0.00000 0.00001 0.00001 -2.94111 D38 -0.89070 0.00000 0.00000 0.00001 0.00001 -0.89070 D39 1.24339 0.00000 0.00000 -0.00000 -0.00000 1.24339 D40 -0.83723 0.00000 0.00000 -0.00000 -0.00000 -0.83723 D41 -2.94613 -0.00000 0.00000 -0.00001 -0.00001 -2.94613 D42 -2.98317 -0.00000 0.00000 -0.00000 -0.00000 -2.98317 D43 1.21939 -0.00000 0.00000 -0.00000 -0.00000 1.21939 D44 -0.88950 -0.00000 0.00000 -0.00001 -0.00001 -0.88951 D45 -0.88111 0.00000 0.00000 -0.00000 -0.00000 -0.88112 D46 -2.96174 0.00000 0.00000 -0.00000 -0.00000 -2.96174 D47 1.21255 0.00000 0.00000 -0.00000 -0.00000 1.21255 D48 -3.04562 0.00000 0.00000 -0.00000 -0.00000 -3.04563 D49 0.08833 -0.00000 0.00000 -0.00001 -0.00001 0.08832 D50 1.16823 0.00000 0.00000 -0.00000 -0.00000 1.16823 D51 -1.98100 0.00000 0.00000 -0.00000 -0.00000 -1.98101 D52 -0.94311 -0.00000 0.00000 -0.00000 -0.00000 -0.94312 D53 2.19084 -0.00000 0.00000 -0.00001 -0.00001 2.19083 D54 1.11654 0.00000 0.00000 0.00000 0.00000 1.11654 D55 -0.98094 0.00000 0.00000 0.00000 0.00000 -0.98093 D56 -3.07539 -0.00000 0.00000 0.00000 0.00000 -3.07539 D57 -1.04883 -0.00000 0.00000 0.00000 0.00000 -1.04883 D58 3.13688 -0.00000 0.00000 0.00000 0.00000 3.13688 D59 1.04243 -0.00000 0.00000 0.00000 0.00000 1.04243 D60 -3.12007 0.00000 0.00000 0.00000 0.00000 -3.12007 D61 1.06564 0.00000 0.00000 0.00000 0.00000 1.06564 D62 -1.02882 0.00000 0.00000 0.00000 0.00000 -1.02881 D63 1.88619 0.00000 0.00000 0.00001 0.00001 1.88620 D64 -1.23838 0.00000 0.00000 0.00001 0.00001 -1.23837 D65 -2.23459 0.00000 0.00000 0.00001 0.00001 -2.23457 D66 0.92403 0.00000 0.00000 0.00001 0.00001 0.92404 D67 -0.14772 0.00000 0.00000 0.00001 0.00001 -0.14771 D68 3.01089 0.00000 0.00000 0.00001 0.00001 3.01090 D69 -0.00382 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D70 3.12942 -0.00000 0.00000 -0.00000 -0.00000 3.12942 D71 -3.13806 0.00000 0.00000 -0.00000 -0.00000 -3.13806 D72 -0.00482 -0.00000 0.00000 -0.00000 -0.00000 -0.00482 D73 -3.13185 0.00000 0.00000 0.00000 0.00000 -3.13185 D74 0.01679 0.00000 0.00000 0.00000 0.00000 0.01679 D75 0.00257 0.00000 0.00000 0.00000 0.00000 0.00257 D76 -3.13198 0.00000 0.00000 -0.00000 -0.00000 -3.13198 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D79 0.00318 0.00000 0.00000 -0.00000 -0.00000 0.00318 D80 -3.13574 0.00000 0.00000 -0.00000 -0.00000 -3.13574 D81 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D82 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D83 3.13550 0.00000 0.00000 0.00000 0.00000 3.13550 D84 -0.00688 0.00000 0.00000 -0.00000 -0.00000 -0.00688 D85 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.12485 0.00000 0.00000 0.00001 0.00001 -3.12485 D87 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D88 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D89 -2.95862 0.00000 0.00000 0.00003 0.00003 -2.95859 D90 0.18578 0.00000 0.00000 0.00003 0.00003 0.18581 D91 0.19998 0.00000 0.00000 0.00004 0.00004 0.20001 D92 -2.93881 0.00000 0.00000 0.00004 0.00004 -2.93877 D93 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D94 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D95 -0.00239 -0.00000 0.00000 0.00000 0.00000 -0.00239 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13924 0.00000 0.00000 -0.00000 -0.00000 3.13924 D98 -0.00291 -0.00000 0.00000 -0.00000 -0.00000 -0.00291 D99 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D100 3.13945 -0.00000 0.00000 0.00000 0.00000 3.13945 D101 -3.12983 0.00000 0.00000 0.00000 0.00000 -3.12983 D102 0.02595 0.00000 0.00000 0.00001 0.00001 0.02596 D103 0.00896 0.00000 0.00000 0.00000 0.00000 0.00896 D104 -3.11844 -0.00000 0.00000 0.00000 0.00000 -3.11844 D105 3.13140 -0.00000 0.00000 -0.00000 -0.00000 3.13140 D106 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00692 D107 -0.00746 -0.00000 0.00000 -0.00000 -0.00000 -0.00746 D108 3.13740 0.00000 0.00000 -0.00000 -0.00000 3.13740 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13922 -0.00000 0.00000 -0.00000 -0.00000 -3.13922 D111 3.12324 0.00000 0.00000 -0.00000 -0.00000 3.12324 D112 -0.01164 -0.00000 0.00000 -0.00000 -0.00000 -0.01164 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13818 D115 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D116 0.00007 0.00000 0.00000 0.00000 0.00000 0.00008 D117 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D118 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D119 3.13304 0.00000 0.00000 -0.00000 -0.00000 3.13304 D120 -0.00560 -0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.618945D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664394 2.622771 2 9 0 -3.555853 -0.969129 1.768339 3 9 0 -6.961814 -0.892984 -1.449281 4 8 0 -0.770955 0.251584 -1.224668 5 7 0 -2.109158 1.983783 0.749134 6 7 0 1.548943 -1.080078 0.259551 7 7 0 -1.832912 2.689713 -0.368506 8 7 0 -3.694800 3.487543 0.625640 9 7 0 8.590526 0.980013 -1.725799 10 6 0 -1.492861 -0.226088 -0.115078 11 6 0 -0.877929 -1.596632 0.293745 12 6 0 -1.355127 0.789130 1.047523 13 6 0 -2.971502 -0.419452 -0.464913 14 6 0 -0.803469 -2.546288 -0.903090 15 6 0 0.481906 -1.425988 0.908981 16 6 0 -3.932428 -0.776907 0.480847 17 6 0 -3.422349 -0.231632 -1.772448 18 6 0 2.645809 -0.977210 1.082637 19 6 0 -5.275403 -0.941794 0.182412 20 6 0 -4.759813 -0.387375 -2.124193 21 6 0 -3.227276 2.461618 1.316802 22 6 0 2.399120 -1.256207 2.404363 23 6 0 -5.667105 -0.739845 -1.134727 24 6 0 3.931032 -0.573823 0.499593 25 6 0 -2.812034 3.580255 -0.395626 26 6 0 5.129830 -0.655492 1.223748 27 6 0 3.964119 -0.089706 -0.816933 28 6 0 6.329468 -0.255689 0.656724 29 6 0 5.158982 0.311317 -1.394550 30 6 0 6.349578 0.232054 -0.658452 31 6 0 7.584878 0.644234 -1.247507 32 1 0 -1.542633 -2.019851 1.054489 33 1 0 -0.300449 1.052193 1.158484 34 1 0 -1.726036 0.385130 1.988276 35 1 0 -0.126065 -2.143106 -1.657133 36 1 0 -1.792349 -2.676712 -1.350645 37 1 0 -0.432894 -3.524762 -0.586504 38 1 0 -0.969625 1.204754 -1.298570 39 1 0 -2.689634 0.037784 -2.525143 40 1 0 -5.988799 -1.215294 0.951097 41 1 0 -5.101279 -0.239689 -3.142954 42 1 0 -3.649750 2.040219 2.217955 43 1 0 3.081134 -1.233106 3.242842 44 1 0 -2.880746 4.322621 -1.178491 45 1 0 5.131369 -1.047064 2.236263 46 1 0 3.035137 -0.032066 -1.374361 47 1 0 7.254506 -0.322905 1.220350 48 1 0 5.179372 0.688141 -2.412218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443493 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558927 4.266602 6.299780 0.000000 5 N 4.998840 3.442586 6.054510 2.947405 0.000000 6 N 2.562469 5.324255 8.682631 3.059110 4.796732 7 N 5.879789 4.574031 6.348970 2.793786 1.350469 8 N 7.090681 4.602933 5.845313 4.737503 2.188791 9 N 9.348451 12.788381 15.667159 9.403141 11.027969 10 C 3.819710 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367646 2.394352 3.813486 12 C 3.595589 2.907618 6.363841 2.406879 1.443882 13 C 4.992526 2.372978 4.137125 2.422793 2.827205 14 C 3.952137 4.147237 6.399762 2.816480 4.995620 15 C 1.750776 4.153398 7.826523 2.989375 4.285523 16 C 5.224042 1.355136 3.593891 3.736507 3.319292 17 C 6.226584 3.619240 3.615195 2.750173 3.604291 18 C 2.538183 6.239460 9.936001 4.302076 5.611454 19 C 6.539888 2.339395 2.347080 4.867657 4.348021 20 C 7.383139 4.115795 2.357955 4.138648 4.572130 21 C 5.877055 3.475899 5.731610 4.168553 1.341924 22 C 1.713894 5.995718 10.129639 5.049026 5.793262 23 C 7.492606 3.596909 1.341144 4.996330 4.860666 24 C 3.977811 7.603909 11.070415 5.075732 6.564109 25 C 7.021222 5.092436 6.191989 3.991662 2.086440 26 C 4.708228 8.708389 12.385853 6.452657 7.719714 27 C 4.964738 8.000437 10.973657 4.764835 6.605802 28 C 6.082118 9.973177 13.472178 7.362945 8.731219 29 C 6.284173 9.359047 12.180600 5.932670 7.760050 30 C 6.762408 10.268872 13.382238 7.143037 8.752147 31 C 8.187732 11.653932 14.629080 8.365084 9.987757 32 H 2.799489 2.380473 6.075048 3.308997 4.055031 33 H 3.259630 3.880118 7.413362 2.557687 2.075297 34 H 3.275455 2.287055 6.392476 3.354552 2.058627 35 H 4.394584 4.987537 6.952227 2.517429 5.172426 36 H 4.823996 3.969112 5.469441 3.103874 5.121490 37 H 3.893217 4.672196 7.092068 3.844779 5.910826 38 H 5.153869 4.562924 6.350555 0.976455 2.469517 39 H 6.420450 4.494241 4.502813 2.327720 3.852889 40 H 6.956524 2.578315 2.610069 5.840512 5.032544 41 H 8.336568 5.200119 2.599406 4.761605 5.389339 42 H 5.765107 3.044199 5.746483 4.830976 2.129330 43 H 2.451460 6.803928 11.090199 6.082889 6.595915 44 H 7.966714 6.094440 6.628045 4.585488 3.127499 45 H 4.442547 8.700164 12.643261 6.964334 7.988918 46 H 4.885518 7.361780 10.034232 3.819581 5.919176 47 H 6.788877 10.843512 14.476038 8.409291 9.655105 48 H 7.107343 9.824854 12.281514 6.083358 8.049565 6 7 8 9 10 6 N 0.000000 7 N 5.103207 0.000000 8 N 6.963765 2.256432 0.000000 9 N 7.600624 10.649572 12.757203 0.000000 10 C 3.181543 2.946482 4.380440 10.282208 0.000000 11 C 2.481472 4.441094 5.821833 10.018449 1.556813 12 C 3.542381 2.417774 3.596316 10.326848 1.549607 13 C 4.625548 3.312490 4.120325 11.714471 1.531716 14 C 3.005885 5.362951 6.863230 10.067711 2.545497 15 C 1.296140 4.891763 6.455071 8.858929 2.527482 16 C 5.494206 4.140872 4.273519 12.836683 2.570995 17 C 5.437152 3.609933 4.433657 12.073915 2.543586 18 C 1.375197 5.967502 7.768281 6.859861 4.373476 19 C 6.826183 5.034093 4.723746 14.127937 3.861135 20 C 6.779563 4.595395 4.869376 13.426095 3.838689 21 C 6.039342 2.199213 1.322424 12.292804 3.504603 22 C 2.313880 6.416321 7.924827 7.771257 4.749341 23 C 7.357385 5.200961 4.985949 14.373146 4.327580 24 C 2.447093 6.680368 8.640828 5.392371 5.469676 25 C 6.416080 1.323813 1.353091 11.770684 4.038214 26 C 3.732654 7.887043 9.767117 4.832299 6.770294 27 C 2.823603 6.444520 8.575359 4.834664 5.503620 28 C 4.867318 8.737902 10.700407 3.509382 7.860368 29 C 4.207662 7.456280 9.620760 3.511748 6.795062 30 C 5.060684 8.548527 10.636571 2.592396 7.874580 31 C 6.455772 9.677365 11.782369 1.163116 9.189407 32 H 3.327603 4.928404 5.928500 10.927493 2.141950 33 H 2.962248 2.713229 4.211469 9.347393 2.162824 34 H 3.982563 3.298021 3.918900 10.980879 2.202738 35 H 2.758506 5.284886 7.046355 9.259458 2.814431 36 H 4.038093 5.455709 6.747078 11.014375 2.760775 37 H 3.258829 6.373952 7.828266 10.149537 3.496716 38 H 3.740505 1.953302 4.042313 9.572331 1.929180 39 H 5.193233 3.523887 4.778977 11.347633 2.703758 40 H 7.570605 5.853360 5.242616 14.984721 4.725327 41 H 7.517230 5.192416 5.483862 13.818884 4.710510 42 H 6.371657 3.226844 2.152265 12.903550 3.902738 43 H 3.357239 7.251083 8.663000 7.742008 5.762912 44 H 7.132971 2.102480 2.148238 11.960881 4.873174 45 H 4.091730 8.321630 10.052762 5.636732 7.076951 46 H 2.444744 5.667250 7.853643 5.657752 4.703850 47 H 5.835229 9.704715 11.608639 3.487455 8.849247 48 H 4.842001 7.573320 9.788573 3.491752 7.115572 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529643 3.903106 3.068517 0.000000 15 C 1.502261 2.881082 3.850549 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851801 4.482293 17 C 3.550556 3.642471 1.395775 3.601659 4.884645 18 C 3.663709 4.373635 5.853220 4.278158 2.216762 19 C 4.447357 4.371851 2.449455 4.873490 5.823140 20 C 4.730512 4.799566 2.439733 4.669545 6.144468 21 C 4.799528 2.524810 3.397131 5.990149 5.388676 22 C 3.912754 4.485397 6.146257 4.781226 2.437355 23 C 5.070584 5.068840 2.795994 5.193443 6.515971 24 C 4.920836 5.486470 6.971304 5.317297 3.576346 25 C 5.569215 3.463472 4.003485 6.467332 6.133067 26 C 6.151734 6.646252 8.278821 6.580471 4.721858 27 C 5.191326 5.704641 6.952373 5.363965 4.109773 28 C 7.340059 7.765139 9.369788 7.652363 5.968853 29 C 6.552473 6.973209 8.216022 6.630103 5.495409 30 C 7.515826 7.910953 9.345825 7.677573 6.295675 31 C 8.889097 9.231026 10.638657 8.981226 7.706391 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741915 1.088946 2.866474 4.219519 3.052873 35 H 2.160986 4.174179 3.533961 1.090877 2.732916 36 H 2.169506 4.237267 2.696321 1.093251 3.441287 37 H 2.165775 4.704277 4.012762 1.093144 2.734628 38 H 3.223606 2.413609 2.709343 3.775490 3.728408 39 H 3.728233 3.887078 2.129099 3.586935 4.898419 40 H 5.167061 5.049547 3.426737 5.665439 6.474271 41 H 5.611496 5.714213 3.426394 5.367361 6.999818 42 H 4.961074 2.863639 3.702403 6.235246 5.549648 43 H 4.950102 5.346895 7.144500 5.831239 3.498585 44 H 6.419993 4.446146 4.796321 7.181424 6.979361 45 H 6.339327 6.845388 8.564272 6.879354 4.850027 46 H 4.532387 5.080778 6.087436 4.612842 3.698061 47 H 8.283567 8.682873 10.364394 8.624581 6.868905 48 H 7.016646 7.394572 8.453136 6.966591 6.129118 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608742 6.747587 0.000000 19 C 1.385581 2.785609 7.972281 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418202 4.103062 6.809809 4.130966 4.722910 22 C 6.634616 7.237748 1.373191 7.995888 8.515456 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866104 7.703991 1.467808 9.219244 9.080188 25 C 4.583487 4.098611 7.262493 5.181818 4.745933 26 C 9.093468 9.071748 2.508740 10.461130 10.444407 27 C 8.031932 7.449367 2.476685 9.332391 8.826354 28 C 10.276629 10.049845 3.777742 11.634808 11.433416 29 C 9.346394 8.606790 3.756700 10.627017 9.970107 30 C 10.394020 9.846144 4.267507 11.714315 11.222774 31 C 11.732654 11.054489 5.696758 13.036371 12.418703 32 H 2.754104 3.837008 4.316357 3.981997 4.808247 33 H 4.122628 4.470439 3.578361 5.447832 5.721385 34 H 2.913904 4.171440 4.667888 4.197604 5.168459 35 H 4.574478 3.812153 4.068039 5.598460 4.977183 36 H 3.397582 2.968709 5.339139 4.182329 3.826916 37 H 4.575662 4.603043 4.330643 5.541918 5.561466 38 H 3.983906 2.881600 4.847935 5.033955 4.193096 39 H 3.353242 1.084438 6.520218 3.869964 2.151084 40 H 2.154525 3.869361 8.638891 1.083796 3.413688 41 H 3.845355 2.167294 8.855334 3.403135 1.084567 42 H 3.321694 4.597427 7.073040 3.959619 5.097029 43 H 7.551608 8.273535 2.218441 8.904090 9.539433 44 H 5.464854 4.624645 7.983967 5.941423 5.158422 45 H 9.236172 9.481602 2.741120 10.608030 10.829785 46 H 7.248693 6.472822 2.661149 8.503895 7.838988 47 H 11.220538 11.088751 4.656948 12.588049 12.471327 48 H 9.671664 8.674381 4.626700 10.894545 10.001354 21 22 23 24 25 21 C 0.000000 22 C 6.830910 0.000000 23 C 4.712975 8.823592 0.000000 24 C 7.818127 2.537824 9.737701 0.000000 25 C 2.087147 7.641166 5.230771 7.970366 0.000000 26 C 8.919992 3.035044 11.051848 1.402920 9.145334 27 C 7.923272 3.766522 9.658373 1.403105 7.717666 28 C 9.957450 4.416211 12.139254 2.424540 9.969402 29 C 9.072185 4.950324 10.880102 2.424688 8.672998 30 C 10.029393 5.215542 12.065327 2.799977 9.757801 31 C 11.259717 6.621172 13.324543 4.229256 10.837052 32 H 4.794830 4.235886 4.841730 5.688578 5.922448 33 H 3.252362 3.764119 6.105016 4.580775 3.887726 34 H 2.648849 4.459151 5.152741 5.927747 4.131731 35 H 6.298038 4.864041 5.739789 4.855323 6.446913 36 H 5.964623 5.803992 4.337259 6.372018 6.411042 37 H 6.875165 4.702332 5.954266 5.378801 7.495199 38 H 3.676529 5.578214 5.086712 5.514813 3.138915 39 H 4.574338 7.202073 3.376877 7.304541 4.135085 40 H 4.612963 8.512980 2.163377 9.950798 5.907858 41 H 5.540612 9.384137 2.145529 9.744868 5.232631 42 H 1.080805 6.891299 4.799891 8.200869 3.147107 43 H 7.560202 1.081076 9.794800 2.946591 8.434236 44 H 3.132076 8.475680 5.778778 8.555201 1.081067 45 H 9.111707 2.745393 11.316581 2.163512 9.562247 46 H 7.258005 4.022660 8.734266 2.146587 6.942348 47 H 10.845765 5.084065 13.141091 3.409975 10.917017 48 H 9.366031 5.891498 11.014409 3.410213 8.734617 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812628 6.127969 8.077157 7.506249 8.384047 33 H 5.692836 4.836605 6.776291 6.072254 6.942388 34 H 6.976410 6.361803 8.189922 7.671534 8.499656 35 H 6.175509 4.653171 7.112678 5.833084 6.969412 36 H 7.656983 6.333591 8.709465 7.566455 8.673582 37 H 6.515645 5.584481 7.613278 6.829167 7.753759 38 H 6.857547 5.123420 7.696286 6.194131 7.411250 39 H 8.699359 6.870711 9.568417 7.934345 9.231990 40 H 11.136051 10.171207 12.359094 11.493721 12.526812 41 H 11.131783 9.360253 12.045738 10.422739 11.726783 42 H 9.237767 8.468656 10.358255 9.676418 10.560765 43 H 2.933861 4.309153 4.265563 5.311130 5.296180 44 H 9.732507 8.151782 10.447822 8.987462 10.109504 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254308 3.315311 0.000000 34 H 9.860555 2.586412 1.779276 0.000000 35 H 8.209488 3.061821 4.262399 4.716025 0.000000 36 H 9.948452 2.505692 4.735634 4.530747 1.776280 37 H 9.061021 2.487798 4.900106 4.856847 1.774644 38 H 8.572998 4.032778 2.551115 3.470922 3.471070 39 H 10.371390 4.285235 4.506256 4.628187 3.475861 40 H 13.875748 4.519556 6.127138 4.669930 6.483467 41 H 12.857395 5.783725 6.574139 6.173507 5.530228 42 H 11.839555 4.719932 3.649177 2.548087 6.703199 43 H 6.631090 5.175624 4.582821 5.225085 5.926550 44 H 11.093448 6.855924 4.776514 5.183204 7.044359 45 H 4.584413 6.847278 5.922257 7.009756 6.633284 46 H 4.601479 5.550368 4.326322 5.843813 3.811778 47 H 2.671109 8.960848 7.679327 9.041082 8.128092 48 H 2.673002 8.033470 6.550640 8.193950 6.060840 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812841 0.000000 39 H 3.090802 4.641436 2.413448 0.000000 40 H 5.004394 6.210148 6.009138 4.953679 0.000000 41 H 4.483356 6.254675 4.749604 2.504938 4.301251 42 H 6.199539 7.013000 4.499670 5.237227 4.204098 43 H 6.850909 5.680139 6.555626 8.257517 9.355004 44 H 7.085543 8.241593 3.658949 4.495534 6.698033 45 H 7.966149 6.713272 7.401881 9.220411 11.195449 46 H 5.504483 4.984665 4.192086 5.839708 9.393572 47 H 9.695154 8.521311 8.735847 10.632250 13.276068 48 H 7.813710 7.251159 6.270347 7.896643 11.817910 41 42 43 44 45 41 H 0.000000 42 H 6.003688 0.000000 43 H 10.426753 7.554460 0.000000 44 H 5.441007 4.163721 9.271371 0.000000 45 H 11.588569 9.308045 2.291566 10.231718 0.000000 46 H 8.329004 7.866818 4.771078 7.348424 4.296628 47 H 13.103846 11.201892 4.726095 11.404328 2.462559 48 H 10.348267 10.060816 6.330364 8.927319 4.962018 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864656 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3649183857 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3105744951 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2414. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1298 813. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2414. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2618 2157. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000401 -0.000000725 -0.000000632 2 9 0.000000276 -0.000000284 0.000000356 3 9 -0.000000044 0.000000923 0.000000945 4 8 -0.000000125 0.000000452 0.000000250 5 7 0.000000542 -0.000000026 0.000000746 6 7 0.000000245 -0.000000052 -0.000000725 7 7 0.000000014 0.000000323 0.000001285 8 7 0.000000201 0.000000307 0.000001714 9 7 0.000000094 -0.000000041 -0.000001244 10 6 0.000000114 0.000000216 0.000000099 11 6 -0.000000122 -0.000000101 -0.000000301 12 6 0.000000147 -0.000000162 0.000000548 13 6 0.000000060 0.000000292 0.000000534 14 6 -0.000000284 0.000000291 -0.000000607 15 6 -0.000000240 -0.000000450 -0.000000246 16 6 -0.000000274 0.000000090 0.000000407 17 6 -0.000000386 0.000000757 0.000000344 18 6 0.000000337 -0.000000481 -0.000000492 19 6 0.000000078 0.000000326 0.000000557 20 6 -0.000000426 0.000000918 0.000000736 21 6 0.000000299 -0.000000307 0.000001228 22 6 0.000000298 -0.000000873 -0.000000892 23 6 -0.000000415 0.000000677 0.000000718 24 6 0.000000013 -0.000000399 -0.000000844 25 6 0.000000378 0.000000092 0.000001299 26 6 -0.000000116 -0.000000766 -0.000000966 27 6 -0.000000073 -0.000000148 -0.000000498 28 6 0.000000211 -0.000000636 -0.000001020 29 6 -0.000000291 0.000000013 -0.000000765 30 6 0.000000054 -0.000000200 -0.000001137 31 6 -0.000000573 -0.000000334 -0.000000776 32 1 0.000000026 -0.000000184 -0.000000335 33 1 0.000000278 -0.000000402 0.000000352 34 1 0.000000405 -0.000000464 0.000000453 35 1 -0.000000406 0.000000478 -0.000000602 36 1 -0.000000424 0.000000509 -0.000000479 37 1 -0.000000340 0.000000184 -0.000000902 38 1 -0.000000164 0.000000377 0.000000531 39 1 -0.000000373 0.000000923 0.000000424 40 1 0.000000088 0.000000151 0.000000574 41 1 -0.000000497 0.000001255 0.000000782 42 1 0.000000508 -0.000000445 0.000001264 43 1 0.000000352 -0.000001210 -0.000000931 44 1 0.000000125 0.000000559 0.000001721 45 1 0.000000314 -0.000000972 -0.000001168 46 1 -0.000000179 0.000000148 -0.000000463 47 1 0.000000206 -0.000000865 -0.000001239 48 1 -0.000000313 0.000000267 -0.000000599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001721 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000066 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 118 DE= 5.05D-11 DEPred=-1.62D-11 R=-3.12D+00 Trust test=-3.12D+00 RLast= 8.53D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-5.53925210D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 -0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 -0.00000 0.00000 -0.00000 -0.00000 1.86151 A3 2.09059 0.00000 0.00000 0.00000 0.00000 2.09060 A4 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 -0.00000 0.00000 -0.00000 -0.00000 2.26832 A6 1.95702 -0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 -0.00000 0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 -0.00000 0.00000 -0.00000 -0.00000 1.90030 A11 1.93689 -0.00000 0.00000 0.00000 0.00000 1.93689 A12 1.92264 -0.00000 0.00000 -0.00000 -0.00000 1.92264 A13 1.90726 -0.00000 0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.94453 -0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 -0.00000 0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 -0.00000 0.00000 -0.00000 -0.00000 1.92505 A19 1.91038 -0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88470 0.00000 0.00000 0.00000 0.00000 1.88471 A21 1.91835 -0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 0.00000 0.00000 0.00000 0.00000 1.90273 A23 1.88349 0.00000 0.00000 0.00000 0.00000 1.88349 A24 1.89623 -0.00000 0.00000 -0.00000 -0.00000 1.89623 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90749 -0.00000 0.00000 -0.00000 -0.00000 1.90749 A27 2.14424 0.00000 0.00000 0.00000 0.00000 2.14424 A28 2.10457 0.00000 0.00000 0.00000 0.00000 2.10457 A29 2.03435 -0.00000 0.00000 -0.00000 -0.00000 2.03435 A30 1.91942 0.00000 0.00000 0.00000 0.00000 1.91942 A31 1.92874 -0.00000 0.00000 0.00000 0.00000 1.92874 A32 1.92369 -0.00000 0.00000 -0.00000 -0.00000 1.92369 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A38 2.17768 0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04553 0.00000 0.00000 0.00000 0.00000 2.04553 A41 2.15577 0.00000 0.00000 0.00000 0.00000 2.15578 A42 2.13192 -0.00000 0.00000 0.00000 0.00000 2.13192 A43 2.05488 0.00000 0.00000 0.00000 0.00000 2.05488 A44 2.09637 0.00000 0.00000 -0.00000 -0.00000 2.09637 A45 2.00160 -0.00000 0.00000 -0.00000 -0.00000 2.00160 A46 2.07282 -0.00000 0.00000 -0.00000 -0.00000 2.07282 A47 2.20865 0.00000 0.00000 0.00000 0.00000 2.20865 A48 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 A49 2.11211 0.00000 0.00000 0.00000 0.00000 2.11211 A50 2.12194 -0.00000 0.00000 -0.00000 -0.00000 2.12194 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12322 -0.00000 0.00000 -0.00000 -0.00000 2.12321 A53 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 1.92807 -0.00000 0.00000 0.00000 0.00000 1.92807 A55 2.14073 -0.00000 0.00000 -0.00000 -0.00000 2.14072 A56 2.21437 0.00000 0.00000 0.00000 0.00000 2.21437 A57 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A58 2.11025 -0.00000 0.00000 -0.00000 -0.00000 2.11025 A59 2.25088 -0.00000 0.00000 0.00000 0.00000 2.25088 A60 2.06926 -0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08615 -0.00000 0.00000 0.00000 0.00000 2.08615 A62 2.12777 0.00000 0.00000 -0.00000 -0.00000 2.12777 A63 2.12607 0.00000 0.00000 0.00000 0.00000 2.12607 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.07631 0.00000 0.00000 -0.00000 -0.00000 2.07631 A66 2.00532 0.00000 0.00000 0.00000 0.00000 2.00532 A67 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A68 2.15574 -0.00000 0.00000 0.00000 0.00000 2.15574 A69 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09860 0.00000 0.00000 0.00000 0.00000 2.09860 A71 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A72 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A73 2.07171 -0.00000 0.00000 -0.00000 -0.00000 2.07171 A74 2.10427 -0.00000 0.00000 0.00000 0.00000 2.10427 A75 2.09013 -0.00000 0.00000 -0.00000 -0.00000 2.09013 A76 2.10304 0.00000 0.00000 0.00000 0.00000 2.10304 A77 2.08999 0.00000 0.00000 -0.00000 -0.00000 2.08999 A78 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A79 2.10278 0.00000 0.00000 0.00000 0.00000 2.10278 A80 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A81 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A82 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A83 2.09586 0.00000 0.00000 0.00000 0.00000 2.09586 A84 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 A85 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D1 0.00526 0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12107 0.00000 0.00000 -0.00000 -0.00000 -3.12107 D3 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D4 3.12494 0.00000 0.00000 0.00001 0.00001 3.12495 D5 -2.84354 -0.00000 0.00000 -0.00001 -0.00001 -2.84355 D6 -0.75946 -0.00000 0.00000 -0.00001 -0.00001 -0.75947 D7 1.35325 0.00000 0.00000 -0.00001 -0.00001 1.35325 D8 3.00372 -0.00000 0.00000 -0.00001 -0.00001 3.00371 D9 0.01494 -0.00000 0.00000 0.00000 0.00000 0.01494 D10 -1.01660 -0.00000 0.00000 -0.00000 -0.00000 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3.13304 D120 -0.00560 0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.286519D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664376 2.622769 2 9 0 -3.555857 -0.969138 1.768331 3 9 0 -6.961804 -0.892998 -1.449305 4 8 0 -0.770953 0.251616 -1.224653 5 7 0 -2.109177 1.983786 0.749162 6 7 0 1.548948 -1.080066 0.259549 7 7 0 -1.832935 2.689729 -0.368470 8 7 0 -3.694842 3.487522 0.625670 9 7 0 8.590546 0.979950 -1.725822 10 6 0 -1.492862 -0.226072 -0.115072 11 6 0 -0.877925 -1.596617 0.293740 12 6 0 -1.355137 0.789135 1.047541 13 6 0 -2.971500 -0.419443 -0.464914 14 6 0 -0.803460 -2.546264 -0.903102 15 6 0 0.481910 -1.425973 0.908978 16 6 0 -3.932428 -0.776911 0.480839 17 6 0 -3.422343 -0.231617 -1.772450 18 6 0 2.645814 -0.977199 1.082636 19 6 0 -5.275401 -0.941805 0.182395 20 6 0 -4.759804 -0.387368 -2.124203 21 6 0 -3.227308 2.461597 1.316825 22 6 0 2.399122 -1.256194 2.404361 23 6 0 -5.667098 -0.739851 -1.134743 24 6 0 3.931040 -0.573822 0.499591 25 6 0 -2.812070 3.580256 -0.395589 26 6 0 5.129829 -0.655438 1.223765 27 6 0 3.964139 -0.089771 -0.816959 28 6 0 6.329470 -0.255651 0.656736 29 6 0 5.159004 0.311237 -1.394582 30 6 0 6.349592 0.232023 -0.658465 31 6 0 7.584894 0.644186 -1.247525 32 1 0 -1.542628 -2.019844 1.054480 33 1 0 -0.300461 1.052204 1.158504 34 1 0 -1.726042 0.385124 1.988290 35 1 0 -0.126057 -2.143074 -1.657142 36 1 0 -1.792338 -2.676688 -1.350659 37 1 0 -0.432882 -3.524738 -0.586523 38 1 0 -0.969634 1.204784 -1.298549 39 1 0 -2.689627 0.037809 -2.525141 40 1 0 -5.988799 -1.215316 0.951075 41 1 0 -5.101266 -0.239677 -3.142965 42 1 0 -3.649782 2.040182 2.217971 43 1 0 3.081135 -1.233101 3.242842 44 1 0 -2.880787 4.322629 -1.178447 45 1 0 5.131360 -1.046954 2.236302 46 1 0 3.035163 -0.032168 -1.374401 47 1 0 7.254501 -0.322826 1.220379 48 1 0 5.179403 0.688008 -2.412269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443495 0.000000 3 F 8.753987 4.686091 0.000000 4 O 4.558918 4.266601 6.299781 0.000000 5 N 4.998828 3.442579 6.054513 2.947405 0.000000 6 N 2.562469 5.324262 8.682630 3.059113 4.796747 7 N 5.879778 4.574024 6.348971 2.793788 1.350469 8 N 7.090670 4.602913 5.845298 4.737500 2.188791 9 N 9.348453 12.788399 15.667162 9.403154 11.028024 10 C 3.819704 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120812 6.367642 2.394353 3.813485 12 C 3.595578 2.907616 6.363844 2.406878 1.443882 13 C 4.992522 2.372978 4.137125 2.422793 2.827205 14 C 3.952141 4.147236 6.399752 2.816484 4.995620 15 C 1.750776 4.153402 7.826521 2.989373 4.285525 16 C 5.224042 1.355136 3.593890 3.736508 3.319290 17 C 6.226580 3.619240 3.615195 2.750175 3.604295 18 C 2.538183 6.239469 9.936002 4.302077 5.611468 19 C 6.539889 2.339395 2.347080 4.867657 4.348020 20 C 7.383135 4.115794 2.357955 4.138649 4.572135 21 C 5.877044 3.475881 5.731600 4.168549 1.341924 22 C 1.713894 5.995724 10.129638 5.049021 5.793264 23 C 7.492604 3.596909 1.341143 4.996331 4.860669 24 C 3.977812 7.603920 11.070416 5.075737 6.564135 25 C 7.021211 5.092422 6.191979 3.991660 2.086440 26 C 4.708228 8.708393 12.385852 6.452653 7.719713 27 C 4.964740 8.000459 10.973662 4.764857 6.605871 28 C 6.082119 9.973184 13.472178 7.362945 8.731230 29 C 6.284175 9.359069 12.180605 5.932691 7.760123 30 C 6.762410 10.268888 13.382240 7.143047 8.752192 31 C 8.187733 11.653950 14.629083 8.365096 9.987808 32 H 2.799490 2.380474 6.075046 3.308996 4.055027 33 H 3.259618 3.880118 7.413364 2.557682 2.075297 34 H 3.275442 2.287058 6.392484 3.354552 2.058628 35 H 4.394587 4.987536 6.952217 2.517435 5.172430 36 H 4.824000 3.969109 5.469429 3.103880 5.121489 37 H 3.893224 4.672195 7.092057 3.844783 5.910825 38 H 5.153861 4.562920 6.350552 0.976454 2.469519 39 H 6.420445 4.494241 4.502813 2.327722 3.852896 40 H 6.956526 2.578316 2.610067 5.840513 5.032542 41 H 8.336564 5.200119 2.599406 4.761607 5.389345 42 H 5.765095 3.044176 5.746472 4.830971 2.129329 43 H 2.451458 6.803934 11.090200 6.082884 6.595918 44 H 7.966703 6.094426 6.628033 4.585486 3.127499 45 H 4.442547 8.700161 12.643260 6.964323 7.988889 46 H 4.885520 7.361808 10.034240 3.819618 5.919276 47 H 6.788877 10.843515 14.476037 8.409286 9.655101 48 H 7.107346 9.824883 12.281522 6.083388 8.049663 6 7 8 9 10 6 N 0.000000 7 N 5.103224 0.000000 8 N 6.963780 2.256432 0.000000 9 N 7.600622 10.649634 12.757280 0.000000 10 C 3.181549 2.946482 4.380433 10.282223 0.000000 11 C 2.481473 4.441095 5.821826 10.018446 1.556813 12 C 3.542394 2.417774 3.596315 10.326886 1.549607 13 C 4.625551 3.312489 4.120312 11.714482 1.531716 14 C 3.005880 5.362954 6.863221 10.067691 2.545497 15 C 1.296141 4.891767 6.455072 8.858928 2.527482 16 C 5.494211 4.140868 4.273500 12.836697 2.570995 17 C 5.437151 3.609937 4.433647 12.073920 2.543586 18 C 1.375198 5.967517 7.768299 6.859862 4.373481 19 C 6.826185 5.034091 4.723727 14.127948 3.861135 20 C 6.779561 4.595399 4.869364 13.426098 3.838689 21 C 6.039357 2.199213 1.322424 12.292870 3.504596 22 C 2.313879 6.416323 7.924833 7.771260 4.749340 23 C 7.357386 5.200962 4.985933 14.373152 4.327580 24 C 2.447093 6.680397 8.640862 5.392371 5.469685 25 C 6.416096 1.323813 1.353091 11.770759 4.038209 26 C 3.732658 7.887042 9.767122 4.832299 6.770294 27 C 2.823597 6.444596 8.575441 4.834664 5.503642 28 C 4.867320 8.737915 10.700427 3.509381 7.860371 29 C 4.207656 7.456362 9.620852 3.511749 6.795084 30 C 5.060683 8.548576 10.636632 2.592396 7.874593 31 C 6.455770 9.677422 11.782439 1.163117 9.189421 32 H 3.327603 4.928401 5.928489 10.927491 2.141949 33 H 2.962264 2.713229 4.211473 9.347436 2.162823 34 H 3.982573 3.298021 3.918900 10.980912 2.202740 35 H 2.758501 5.284893 7.046351 9.259436 2.814433 36 H 4.038090 5.455711 6.747064 11.014356 2.760775 37 H 3.258820 6.373955 7.828256 10.149505 3.496716 38 H 3.740516 1.953305 4.042310 9.572364 1.929179 39 H 5.193232 3.523894 4.778973 11.347636 2.703759 40 H 7.570609 5.853356 5.242595 14.984734 4.725328 41 H 7.517227 5.192422 5.483853 13.818882 4.710510 42 H 6.371668 3.226844 2.152265 12.903613 3.902730 43 H 3.357239 7.251086 8.663010 7.742017 5.762911 44 H 7.132987 2.102480 2.148239 11.960961 4.873170 45 H 4.091739 8.321601 10.052734 5.636730 7.076943 46 H 2.444732 5.667362 7.853755 5.657752 4.703883 47 H 5.835233 9.704711 11.608641 3.487455 8.849246 48 H 4.841993 7.573432 9.788696 3.491753 7.115601 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903107 3.068513 0.000000 15 C 1.502261 2.881084 3.850548 2.488144 0.000000 16 C 3.168109 3.068563 1.394853 3.851797 4.482295 17 C 3.550553 3.642474 1.395775 3.601652 4.884642 18 C 3.663710 4.373646 5.853223 4.278155 2.216763 19 C 4.447355 4.371853 2.449456 4.873484 5.823141 20 C 4.730509 4.799570 2.439733 4.669537 6.144465 21 C 4.799521 2.524810 3.397120 5.990140 5.388676 22 C 3.912754 4.485398 6.146257 4.781226 2.437354 23 C 5.070581 5.068843 2.795994 5.193435 6.515970 24 C 4.920836 5.486490 6.971310 5.317289 3.576347 25 C 5.569210 3.463471 4.003475 6.467328 6.133069 26 C 6.151738 6.646250 8.278820 6.580479 4.721861 27 C 5.191322 5.704694 6.952388 5.363933 4.109770 28 C 7.340061 7.765146 9.369790 7.652365 5.968856 29 C 6.552469 6.973262 8.216037 6.630071 5.495406 30 C 7.515825 7.910985 9.345835 7.677557 6.295675 31 C 8.889095 9.231062 10.638667 8.981207 7.706390 32 H 1.095297 2.815238 2.628976 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177583 2.610695 34 H 2.741915 1.088946 2.866479 4.219519 3.052874 35 H 2.160986 4.174182 3.533958 1.090877 2.732916 36 H 2.169506 4.237268 2.696316 1.093251 3.441287 37 H 2.165775 4.704277 4.012759 1.093144 2.734627 38 H 3.223607 2.413610 2.709340 3.775493 3.728409 39 H 3.728231 3.887082 2.129100 3.586930 4.898416 40 H 5.167060 5.049549 3.426738 5.665433 6.474274 41 H 5.611492 5.714217 3.426394 5.367352 6.999814 42 H 4.961064 2.863637 3.702390 6.235233 5.549646 43 H 4.950101 5.346896 7.144500 5.831237 3.498584 44 H 6.419989 4.446145 4.796311 7.181420 6.979362 45 H 6.339336 6.845365 8.564268 6.879381 4.850034 46 H 4.532378 5.080854 6.087458 4.612789 3.698055 47 H 8.283572 8.682869 10.364393 8.624592 6.868908 48 H 7.016639 7.394642 8.453156 6.966545 6.129114 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608748 6.747587 0.000000 19 C 1.385581 2.785608 7.972285 0.000000 20 C 2.760894 1.391686 8.091655 2.427681 0.000000 21 C 3.418186 4.103055 6.809825 4.130952 4.722904 22 C 6.634619 7.237745 1.373191 7.995891 8.515454 23 C 2.370772 2.388284 8.606835 1.388909 1.387969 24 C 7.866112 7.703993 1.467808 9.219250 9.080189 25 C 4.583473 4.098604 7.262510 5.181805 4.745926 26 C 9.093470 9.071746 2.508741 10.461131 10.444405 27 C 8.031949 7.449375 2.476685 9.332404 8.826360 28 C 10.276634 10.049844 3.777743 11.634811 11.433414 29 C 9.346411 8.606798 3.756700 10.627030 9.970112 30 C 10.394032 9.846148 4.267508 11.714324 11.222776 31 C 11.732667 11.054494 5.696758 13.036381 12.418705 32 H 2.754104 3.837006 4.316358 3.981996 4.808245 33 H 4.122630 4.470440 3.578375 5.447833 5.721387 34 H 2.913910 4.171447 4.667897 4.197612 5.168467 35 H 4.574475 3.812147 4.068036 5.598454 4.977174 36 H 3.397576 2.968702 5.339137 4.182320 3.826905 37 H 4.575658 4.603037 4.330637 5.541910 5.561457 38 H 3.983903 2.881598 4.847943 5.033952 4.193094 39 H 3.353243 1.084438 6.520216 3.869964 2.151083 40 H 2.154526 3.869360 8.638897 1.083796 3.413687 41 H 3.845355 2.167294 8.855331 3.403135 1.084567 42 H 3.321676 4.597419 7.073055 3.959603 5.097021 43 H 7.551612 8.273533 2.218441 8.904093 9.539431 44 H 5.464841 4.624639 7.983983 5.941409 5.158414 45 H 9.236170 9.481598 2.741122 10.608028 10.829782 46 H 7.248715 6.472835 2.661147 8.503912 7.838997 47 H 11.220539 11.088748 4.656949 12.588050 12.471324 48 H 9.671687 8.674393 4.626699 10.894563 10.001362 21 22 23 24 25 21 C 0.000000 22 C 6.830916 0.000000 23 C 4.712965 8.823592 0.000000 24 C 7.818157 2.537824 9.737704 0.000000 25 C 2.087147 7.641171 5.230761 7.970398 0.000000 26 C 8.919995 3.035042 11.051848 1.402920 9.145337 27 C 7.923346 3.766526 9.658381 1.403105 7.717750 28 C 9.957467 4.416211 12.139255 2.424540 9.969420 29 C 9.072265 4.950329 10.880110 2.424689 8.673090 30 C 10.029446 5.215545 12.065332 2.799978 9.757860 31 C 11.259778 6.621175 13.324548 4.229256 10.837120 32 H 4.794818 4.235886 4.841729 5.688578 5.922441 33 H 3.252366 3.764121 6.105018 4.580800 3.887729 34 H 2.648849 4.459150 5.152750 5.927763 4.131731 35 H 6.298034 4.864040 5.739780 4.855315 6.446913 36 H 5.964611 5.803992 4.337248 6.372012 6.411034 37 H 6.875155 4.702332 5.954256 5.378788 7.495194 38 H 3.676527 5.578214 5.086709 5.514830 3.138913 39 H 4.574336 7.202069 3.376877 7.304541 4.135083 40 H 4.612948 8.512985 2.163376 9.950806 5.907844 41 H 5.540608 9.384133 2.145529 9.744867 5.232627 42 H 1.080805 6.891304 4.799879 8.200897 3.147108 43 H 7.560210 1.081076 9.794801 2.946594 8.434243 44 H 3.132077 8.475684 5.778767 8.555234 1.081067 45 H 9.111679 2.745387 11.316579 2.163513 9.562218 46 H 7.258106 4.022664 8.734277 2.146586 6.942465 47 H 10.845766 5.084063 13.141090 3.409975 10.917017 48 H 9.366138 5.891503 11.014420 3.410213 8.734743 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812632 6.127964 8.077159 7.506245 8.384046 33 H 5.692834 4.836669 6.776300 6.072317 6.942426 34 H 6.976406 6.361847 8.189927 7.671580 8.499683 35 H 6.175518 4.653135 7.112681 5.833047 6.969395 36 H 7.656992 6.333562 8.709468 7.566424 8.673567 37 H 6.515657 5.584433 7.613280 6.829117 7.753734 38 H 6.857547 5.123467 7.696294 6.194179 7.411278 39 H 8.699355 6.870718 9.568415 7.934351 9.231992 40 H 11.136055 10.171222 12.359099 11.493736 12.526823 41 H 11.131779 9.360254 12.045735 10.422739 11.726781 42 H 9.237770 8.468724 10.358271 9.676492 10.560815 43 H 2.933857 4.309163 4.265564 5.311141 5.296187 44 H 9.732510 8.151868 10.447841 8.987559 10.109566 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395079 1.084922 3.876587 2.151519 3.401147 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783044 0.000000 33 H 8.254349 3.315309 0.000000 34 H 9.860586 2.586409 1.779276 0.000000 35 H 8.209468 3.061822 4.262403 4.716027 0.000000 36 H 9.948434 2.505693 4.735634 4.530747 1.776280 37 H 9.060992 2.487798 4.900108 4.856846 1.774644 38 H 8.573029 4.032777 2.551114 3.470923 3.471075 39 H 10.371392 4.285234 4.506257 4.628194 3.475855 40 H 13.875760 4.519556 6.127141 4.669937 6.483461 41 H 12.857394 5.783722 6.574140 6.173515 5.530217 42 H 11.839612 4.719917 3.649181 2.548087 6.703191 43 H 6.631098 5.175623 4.582824 5.225084 5.926548 44 H 11.093521 6.855917 4.776516 5.183204 7.044359 45 H 4.584412 6.847287 5.922229 7.009731 6.633311 46 H 4.601479 5.550359 4.326414 5.843877 3.811715 47 H 2.671109 8.960853 7.679322 9.041075 8.128104 48 H 2.673002 8.033462 6.550722 8.194012 6.060787 36 37 38 39 40 36 H 0.000000 37 H 1.775167 0.000000 38 H 3.968045 4.812843 0.000000 39 H 3.090797 4.641431 2.413448 0.000000 40 H 5.004385 6.210141 6.009135 4.953679 0.000000 41 H 4.483345 6.254665 4.749602 2.504937 4.301250 42 H 6.199523 7.012986 4.499666 5.237223 4.204080 43 H 6.850908 5.680137 6.555627 8.257514 9.355010 44 H 7.085536 8.241589 3.658947 4.495532 6.698017 45 H 7.966174 6.713311 7.401866 9.220406 11.195449 46 H 5.504436 4.984589 4.192160 5.839719 9.393591 47 H 9.695164 8.521326 8.735845 10.632246 13.276071 48 H 7.813666 7.251091 6.270413 7.896653 11.817929 41 42 43 44 45 41 H 0.000000 42 H 6.003682 0.000000 43 H 10.426750 7.554468 0.000000 44 H 5.441002 4.163722 9.271378 0.000000 45 H 11.588566 9.308018 2.291549 10.231688 0.000000 46 H 8.329007 7.866909 4.771089 7.348545 4.296628 47 H 13.103842 11.201892 4.726092 11.404328 2.462557 48 H 10.348269 10.060914 6.330377 8.927454 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864664 0.0631278 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3645315358 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3101876126 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 629. Iteration 1 A*A^-1 deviation from orthogonality is 3.81D-15 for 1350 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 629. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1350 251. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000218 -0.000000982 -0.000000528 2 9 0.000000163 -0.000000258 0.000000297 3 9 -0.000000616 0.000000865 0.000000793 4 8 -0.000000252 0.000000303 0.000000127 5 7 -0.000000038 -0.000000173 0.000001092 6 7 -0.000000348 -0.000000426 -0.000000301 7 7 0.000000270 0.000000071 0.000000890 8 7 0.000000483 -0.000000136 0.000001402 9 7 -0.000000533 -0.000000228 -0.000000916 10 6 -0.000000218 0.000000038 0.000000423 11 6 0.000000088 0.000000035 -0.000000353 12 6 0.000000387 -0.000000279 0.000000315 13 6 -0.000000226 0.000000397 0.000000140 14 6 -0.000000385 0.000000309 -0.000000554 15 6 0.000000390 -0.000000073 -0.000000738 16 6 0.000000412 0.000000162 0.000000505 17 6 -0.000000189 0.000000739 0.000000644 18 6 -0.000000115 -0.000000569 -0.000000885 19 6 -0.000000258 0.000000290 0.000000563 20 6 -0.000000355 0.000000950 0.000000607 21 6 0.000000661 -0.000000017 0.000001242 22 6 0.000000283 -0.000000847 -0.000000565 23 6 0.000000148 0.000000787 0.000000768 24 6 0.000000072 -0.000000479 -0.000000741 25 6 0.000000021 0.000000537 0.000001817 26 6 0.000000584 -0.000000669 -0.000001020 27 6 -0.000000196 0.000000074 -0.000000906 28 6 -0.000000081 -0.000000637 -0.000001252 29 6 0.000000018 0.000000009 -0.000000601 30 6 -0.000000109 -0.000000322 -0.000000782 31 6 0.000000165 -0.000000078 -0.000001234 32 1 0.000000061 -0.000000255 -0.000000273 33 1 0.000000236 -0.000000213 0.000000386 34 1 0.000000278 -0.000000486 0.000000358 35 1 -0.000000400 0.000000475 -0.000000561 36 1 -0.000000366 0.000000498 -0.000000444 37 1 -0.000000326 0.000000196 -0.000000980 38 1 -0.000000035 0.000000524 0.000000504 39 1 -0.000000401 0.000000891 0.000000515 40 1 0.000000100 0.000000119 0.000000730 41 1 -0.000000527 0.000001259 0.000000768 42 1 0.000000467 -0.000000332 0.000001162 43 1 0.000000586 -0.000001092 -0.000000744 44 1 0.000000109 0.000000499 0.000001758 45 1 0.000000269 -0.000001096 -0.000001030 46 1 -0.000000242 0.000000178 -0.000000517 47 1 0.000000136 -0.000000907 -0.000001229 48 1 -0.000000389 0.000000347 -0.000000652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001817 RMS 0.000000605 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 0.000000079 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= -4.23D-11 DEPred=-2.29D-11 R= 1.85D+00 Trust test= 1.85D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-6.46304349D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664415D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003744 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 -0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 -0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59495 0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04953 0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65149 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 -0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.258991D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664392 2.622773 2 9 0 -3.555854 -0.969134 1.768338 3 9 0 -6.961813 -0.892984 -1.449286 4 8 0 -0.770954 0.251585 -1.224665 5 7 0 -2.109160 1.983783 0.749136 6 7 0 1.548943 -1.080079 0.259551 7 7 0 -1.832912 2.689713 -0.368504 8 7 0 -3.694799 3.487545 0.625642 9 7 0 8.590526 0.980010 -1.725803 10 6 0 -1.492861 -0.226088 -0.115077 11 6 0 -0.877929 -1.596632 0.293747 12 6 0 -1.355130 0.789129 1.047526 13 6 0 -2.971502 -0.419453 -0.464913 14 6 0 -0.803469 -2.546288 -0.903089 15 6 0 0.481906 -1.425987 0.908982 16 6 0 -3.932428 -0.776910 0.480846 17 6 0 -3.422348 -0.231631 -1.772448 18 6 0 2.645809 -0.977209 1.082637 19 6 0 -5.275404 -0.941797 0.182409 20 6 0 -4.759812 -0.387374 -2.124194 21 6 0 -3.227276 2.461619 1.316804 22 6 0 2.399120 -1.256203 2.404363 23 6 0 -5.667105 -0.739845 -1.134730 24 6 0 3.931033 -0.573823 0.499593 25 6 0 -2.812033 3.580257 -0.395623 26 6 0 5.129830 -0.655488 1.223748 27 6 0 3.964120 -0.089710 -0.816935 28 6 0 6.329468 -0.255686 0.656723 29 6 0 5.158982 0.311313 -1.394553 30 6 0 6.349578 0.232052 -0.658454 31 6 0 7.584877 0.644232 -1.247510 32 1 0 -1.542633 -2.019851 1.054490 33 1 0 -0.300452 1.052192 1.158489 34 1 0 -1.726041 0.385129 1.988277 35 1 0 -0.126066 -2.143105 -1.657132 36 1 0 -1.792348 -2.676712 -1.350644 37 1 0 -0.432893 -3.524762 -0.586504 38 1 0 -0.969624 1.204754 -1.298567 39 1 0 -2.689633 0.037788 -2.525142 40 1 0 -5.988799 -1.215299 0.951093 41 1 0 -5.101277 -0.239685 -3.142956 42 1 0 -3.649752 2.040221 2.217956 43 1 0 3.081134 -1.233101 3.242843 44 1 0 -2.880743 4.322624 -1.178488 45 1 0 5.131369 -1.047057 2.236264 46 1 0 3.035138 -0.032072 -1.374364 47 1 0 7.254506 -0.322900 1.220351 48 1 0 5.179372 0.688134 -2.412222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443494 0.000000 3 F 8.753990 4.686091 0.000000 4 O 4.558925 4.266602 6.299780 0.000000 5 N 4.998839 3.442589 6.054510 2.947405 0.000000 6 N 2.562469 5.324256 8.682632 3.059109 4.796734 7 N 5.879786 4.574033 6.348971 2.793785 1.350469 8 N 7.090680 4.602939 5.845318 4.737504 2.188791 9 N 9.348451 12.788383 15.667157 9.403140 11.027971 10 C 3.819709 2.890555 5.668712 1.407305 2.451574 11 C 2.841767 3.120810 6.367646 2.394352 3.813486 12 C 3.595587 2.907619 6.363841 2.406879 1.443882 13 C 4.992526 2.372978 4.137125 2.422793 2.827205 14 C 3.952138 4.147235 6.399761 2.816480 4.995620 15 C 1.750776 4.153399 7.826524 2.989374 4.285523 16 C 5.224043 1.355136 3.593891 3.736507 3.319294 17 C 6.226585 3.619240 3.615195 2.750173 3.604289 18 C 2.538183 6.239462 9.936002 4.302075 5.611455 19 C 6.539890 2.339395 2.347080 4.867657 4.348022 20 C 7.383139 4.115795 2.357955 4.138648 4.572129 21 C 5.877054 3.475905 5.731612 4.168553 1.341924 22 C 1.713894 5.995720 10.129640 5.049024 5.793261 23 C 7.492607 3.596909 1.341144 4.996330 4.860666 24 C 3.977812 7.603911 11.070414 5.075731 6.564110 25 C 7.021220 5.092441 6.191992 3.991662 2.086440 26 C 4.708228 8.708391 12.385853 6.452656 7.719714 27 C 4.964739 8.000439 10.973656 4.764835 6.605806 28 C 6.082118 9.973179 13.472177 7.362944 8.731220 29 C 6.284174 9.359049 12.180599 5.932670 7.760054 30 C 6.762409 10.268874 13.382237 7.143036 8.752149 31 C 8.187732 11.653935 14.629079 8.365083 9.987760 32 H 2.799489 2.380472 6.075050 3.308997 4.055031 33 H 3.259626 3.880118 7.413362 2.557688 2.075296 34 H 3.275456 2.287055 6.392474 3.354552 2.058627 35 H 4.394585 4.987535 6.952226 2.517429 5.172426 36 H 4.823997 3.969109 5.469440 3.103875 5.121490 37 H 3.893218 4.672195 7.092069 3.844779 5.910826 38 H 5.153867 4.562925 6.350555 0.976455 2.469517 39 H 6.420450 4.494241 4.502813 2.327719 3.852887 40 H 6.956525 2.578315 2.610069 5.840512 5.032545 41 H 8.336569 5.200119 2.599406 4.761605 5.389337 42 H 5.765108 3.044206 5.746486 4.830977 2.129330 43 H 2.451461 6.803930 11.090200 6.082887 6.595913 44 H 7.966711 6.094445 6.628049 4.585488 3.127499 45 H 4.442547 8.700165 12.643261 6.964332 7.988917 46 H 4.885519 7.361782 10.034232 3.819582 5.919182 47 H 6.788877 10.843514 14.476038 8.409289 9.655105 48 H 7.107343 9.824856 12.281513 6.083358 8.049570 6 7 8 9 10 6 N 0.000000 7 N 5.103207 0.000000 8 N 6.963766 2.256432 0.000000 9 N 7.600624 10.649573 12.757203 0.000000 10 C 3.181543 2.946482 4.380441 10.282208 0.000000 11 C 2.481472 4.441094 5.821835 10.018448 1.556813 12 C 3.542383 2.417774 3.596316 10.326851 1.549606 13 C 4.625548 3.312490 4.120328 11.714471 1.531716 14 C 3.005885 5.362950 6.863232 10.067709 2.545496 15 C 1.296140 4.891762 6.455072 8.858929 2.527481 16 C 5.494207 4.140873 4.273524 12.836683 2.570995 17 C 5.437151 3.609932 4.433659 12.073913 2.543586 18 C 1.375197 5.967501 7.768281 6.859861 4.373476 19 C 6.826183 5.034095 4.723752 14.127937 3.861135 20 C 6.779562 4.595394 4.869379 13.426093 3.838689 21 C 6.039344 2.199213 1.322424 12.292806 3.504604 22 C 2.313879 6.416318 7.924825 7.771257 4.749340 23 C 7.357385 5.200962 4.985953 14.373145 4.327580 24 C 2.447093 6.680368 8.640828 5.392370 5.469677 25 C 6.416080 1.323813 1.353091 11.770684 4.038215 26 C 3.732654 7.887041 9.767115 4.832299 6.770294 27 C 2.823603 6.444522 8.575361 4.834664 5.503621 28 C 4.867318 8.737901 10.700405 3.509381 7.860368 29 C 4.207662 7.456282 9.620763 3.511748 6.795063 30 C 5.060684 8.548527 10.636572 2.592396 7.874580 31 C 6.455772 9.677366 11.782369 1.163116 9.189407 32 H 3.327602 4.928404 5.928503 10.927493 2.141950 33 H 2.962251 2.713230 4.211468 9.347397 2.162825 34 H 3.982567 3.298021 3.918900 10.980884 2.202738 35 H 2.758506 5.284886 7.046356 9.259456 2.814431 36 H 4.038093 5.455709 6.747081 11.014374 2.760775 37 H 3.258827 6.373952 7.828268 10.149534 3.496716 38 H 3.740505 1.953301 4.042313 9.572330 1.929181 39 H 5.193232 3.523885 4.778977 11.347630 2.703758 40 H 7.570606 5.853362 5.242623 14.984721 4.725327 41 H 7.517230 5.192414 5.483863 13.818880 4.710510 42 H 6.371660 3.226844 2.152265 12.903554 3.902740 43 H 3.357239 7.251079 8.662997 7.742008 5.762911 44 H 7.132970 2.102480 2.148238 11.960879 4.873175 45 H 4.091731 8.321627 10.052759 5.636731 7.076950 46 H 2.444744 5.667254 7.853647 5.657752 4.703852 47 H 5.835229 9.704713 11.608636 3.487455 8.849247 48 H 4.842000 7.573324 9.788577 3.491752 7.115573 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850549 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482293 17 C 3.550557 3.642470 1.395775 3.601659 4.884645 18 C 3.663709 4.373636 5.853220 4.278158 2.216762 19 C 4.447357 4.371851 2.449456 4.873489 5.823141 20 C 4.730513 4.799565 2.439733 4.669546 6.144468 21 C 4.799529 2.524810 3.397133 5.990150 5.388677 22 C 3.912754 4.485397 6.146257 4.781227 2.437355 23 C 5.070585 5.068839 2.795994 5.193442 6.515972 24 C 4.920836 5.486472 6.971304 5.317296 3.576346 25 C 5.569215 3.463472 4.003487 6.467333 6.133067 26 C 6.151734 6.646253 8.278820 6.580471 4.721858 27 C 5.191326 5.704646 6.952373 5.363963 4.109773 28 C 7.340059 7.765140 9.369788 7.652363 5.968854 29 C 6.552473 6.973214 8.216022 6.630101 5.495409 30 C 7.515826 7.910956 9.345825 7.677572 6.295675 31 C 8.889096 9.231030 10.638657 8.981225 7.706391 32 H 1.095297 2.815240 2.628978 2.157687 2.114854 33 H 2.845615 1.092639 3.454805 4.177582 2.610691 34 H 2.741915 1.088946 2.866473 4.219519 3.052875 35 H 2.160986 4.174179 3.533959 1.090877 2.732916 36 H 2.169506 4.237267 2.696320 1.093251 3.441287 37 H 2.165775 4.704277 4.012762 1.093144 2.734628 38 H 3.223606 2.413610 2.709344 3.775491 3.728407 39 H 3.728234 3.887077 2.129099 3.586937 4.898419 40 H 5.167060 5.049547 3.426737 5.665437 6.474272 41 H 5.611497 5.714212 3.426394 5.367362 6.999818 42 H 4.961077 2.863640 3.702406 6.235248 5.549650 43 H 4.950102 5.346894 7.144500 5.831240 3.498585 44 H 6.419994 4.446146 4.796323 7.181425 6.979360 45 H 6.339327 6.845388 8.564272 6.879355 4.850027 46 H 4.532387 5.080784 6.087436 4.612839 3.698061 47 H 8.283567 8.682874 10.364394 8.624581 6.868905 48 H 7.016646 7.394577 8.453136 6.966588 6.129118 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785609 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418207 4.103063 6.809810 4.130971 4.722912 22 C 6.634617 7.237747 1.373191 7.995889 8.515456 23 C 2.370772 2.388284 8.606834 1.388908 1.387969 24 C 7.866105 7.703990 1.467808 9.219245 9.080187 25 C 4.583490 4.098611 7.262491 5.181822 4.745934 26 C 9.093469 9.071747 2.508740 10.461131 10.444406 27 C 8.031933 7.449366 2.476685 9.332391 8.826353 28 C 10.276630 10.049844 3.777743 11.634808 11.433414 29 C 9.346394 8.606789 3.756700 10.627017 9.970106 30 C 10.394021 9.846143 4.267507 11.714315 11.222773 31 C 11.732655 11.054488 5.696758 13.036371 12.418701 32 H 2.754105 3.837009 4.316357 3.981998 4.808249 33 H 4.122628 4.470439 3.578362 5.447832 5.721385 34 H 2.913903 4.171439 4.667892 4.197603 5.168457 35 H 4.574477 3.812153 4.068039 5.598458 4.977182 36 H 3.397579 2.968711 5.339139 4.182327 3.826917 37 H 4.575661 4.603044 4.330642 5.541917 5.561467 38 H 3.983907 2.881600 4.847933 5.033956 4.193096 39 H 3.353242 1.084438 6.520217 3.869965 2.151084 40 H 2.154525 3.869361 8.638892 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321699 4.597428 7.073042 3.959624 5.097030 43 H 7.551609 8.273534 2.218441 8.904092 9.539433 44 H 5.464858 4.624646 7.983964 5.941427 5.158423 45 H 9.236173 9.481601 2.741120 10.608031 10.829784 46 H 7.248694 6.472821 2.661149 8.503895 7.838987 47 H 11.220538 11.088750 4.656948 12.588049 12.471325 48 H 9.671665 8.674380 4.626699 10.894545 10.001352 21 22 23 24 25 21 C 0.000000 22 C 6.830910 0.000000 23 C 4.712977 8.823592 0.000000 24 C 7.818128 2.537824 9.737700 0.000000 25 C 2.087147 7.641163 5.230774 7.970365 0.000000 26 C 8.919992 3.035044 11.051848 1.402920 9.145331 27 C 7.923276 3.766523 9.658372 1.403105 7.717668 28 C 9.957450 4.416211 12.139253 2.424540 9.969399 29 C 9.072188 4.950324 10.880101 2.424688 8.673000 30 C 10.029395 5.215542 12.065326 2.799977 9.757800 31 C 11.259719 6.621171 13.324542 4.229256 10.837052 32 H 4.794832 4.235886 4.841732 5.688578 5.922450 33 H 3.252361 3.764117 6.105015 4.580778 3.887726 34 H 2.648849 4.459153 5.152739 5.927752 4.131731 35 H 6.298039 4.864042 5.739787 4.855322 6.446913 36 H 5.964625 5.803992 4.337258 6.372018 6.411044 37 H 6.875167 4.702333 5.954266 5.378800 7.495200 38 H 3.676530 5.578211 5.086712 5.514812 3.138915 39 H 4.574338 7.202071 3.376877 7.304539 4.135084 40 H 4.612969 8.512982 2.163377 9.950799 5.907863 41 H 5.540612 9.384136 2.145529 9.744867 5.232631 42 H 1.080805 6.891300 4.799894 8.200872 3.147107 43 H 7.560201 1.081076 9.794801 2.946591 8.434232 44 H 3.132076 8.475676 5.778782 8.555199 1.081067 45 H 9.111705 2.745393 11.316581 2.163512 9.562243 46 H 7.258010 4.022660 8.734265 2.146587 6.942352 47 H 10.845764 5.084065 13.141090 3.409975 10.917014 48 H 9.366036 5.891498 11.014407 3.410213 8.734620 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812628 6.127968 8.077157 7.506249 8.384047 33 H 5.692837 4.836611 6.776293 6.072260 6.942393 34 H 6.976414 6.361809 8.189926 7.671540 8.499661 35 H 6.175509 4.653169 7.112678 5.833082 6.969412 36 H 7.656984 6.333589 8.709465 7.566453 8.673581 37 H 6.515645 5.584478 7.613277 6.829163 7.753757 38 H 6.857545 5.123420 7.696284 6.194131 7.411249 39 H 8.699357 6.870709 9.568415 7.934343 9.231988 40 H 11.136052 10.171208 12.359094 11.493721 12.526813 41 H 11.131781 9.360250 12.045736 10.422736 11.726781 42 H 9.237769 8.468661 10.358256 9.676422 10.560769 43 H 2.933860 4.309153 4.265563 5.311130 5.296180 44 H 9.732503 8.151782 10.447818 8.987462 10.109503 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150551 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254313 3.315310 0.000000 34 H 9.860560 2.586411 1.779276 0.000000 35 H 8.209487 3.061821 4.262400 4.716025 0.000000 36 H 9.948450 2.505692 4.735634 4.530746 1.776280 37 H 9.061019 2.487798 4.900107 4.856848 1.774644 38 H 8.572997 4.032778 2.551116 3.470922 3.471069 39 H 10.371387 4.285237 4.506255 4.628186 3.475861 40 H 13.875749 4.519557 6.127138 4.669928 6.483465 41 H 12.857392 5.783727 6.574139 6.173505 5.530227 42 H 11.839559 4.719936 3.649176 2.548088 6.703200 43 H 6.631089 5.175624 4.582818 5.225087 5.926550 44 H 11.093446 6.855926 4.776514 5.183204 7.044359 45 H 4.584413 6.847278 5.922257 7.009759 6.633285 46 H 4.601479 5.550367 4.326330 5.843819 3.811775 47 H 2.671109 8.960848 7.679328 9.041085 8.128092 48 H 2.673002 8.033469 6.550648 8.193957 6.060837 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968044 4.812841 0.000000 39 H 3.090805 4.641438 2.413447 0.000000 40 H 5.004391 6.210147 6.009139 4.953679 0.000000 41 H 4.483358 6.254677 4.749604 2.504938 4.301251 42 H 6.199542 7.013003 4.499670 5.237227 4.204104 43 H 6.850910 5.680141 6.555623 8.257515 9.355006 44 H 7.085545 8.241594 3.658948 4.495533 6.698038 45 H 7.966150 6.713274 7.401878 9.220409 11.195450 46 H 5.504481 4.984660 4.192088 5.839706 9.393573 47 H 9.695154 8.521311 8.735844 10.632248 13.276069 48 H 7.813707 7.251155 6.270349 7.896641 11.817910 41 42 43 44 45 41 H 0.000000 42 H 6.003688 0.000000 43 H 10.426752 7.554460 0.000000 44 H 5.441008 4.163721 9.271366 0.000000 45 H 11.588568 9.308046 2.291566 10.231712 0.000000 46 H 8.329002 7.866824 4.771078 7.348427 4.296628 47 H 13.103844 11.201893 4.726094 11.404323 2.462558 48 H 10.348264 10.060822 6.330364 8.927322 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864654 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3647812754 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3104374006 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2595. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2422 764. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2595. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 809 242. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000369 -0.000000663 -0.000000625 2 9 0.000000273 -0.000000274 0.000000286 3 9 -0.000000058 0.000000926 0.000000949 4 8 -0.000000093 0.000000451 0.000000282 5 7 0.000000415 -0.000000003 0.000000956 6 7 0.000000155 -0.000000026 -0.000000731 7 7 0.000000112 0.000000349 0.000001099 8 7 0.000000257 0.000000069 0.000001857 9 7 0.000000058 -0.000000053 -0.000001229 10 6 0.000000099 0.000000184 -0.000000007 11 6 -0.000000147 -0.000000117 -0.000000264 12 6 0.000000134 -0.000000236 0.000000570 13 6 -0.000000034 0.000000286 0.000000564 14 6 -0.000000267 0.000000328 -0.000000626 15 6 -0.000000147 -0.000000493 -0.000000300 16 6 -0.000000237 0.000000117 0.000000361 17 6 -0.000000343 0.000000736 0.000000430 18 6 0.000000285 -0.000000458 -0.000000604 19 6 0.000000190 0.000000321 0.000000665 20 6 -0.000000327 0.000000946 0.000000701 21 6 0.000000149 -0.000000204 0.000001244 22 6 0.000000344 -0.000000937 -0.000000797 23 6 -0.000000529 0.000000657 0.000000709 24 6 0.000000063 -0.000000385 -0.000000804 25 6 0.000000357 0.000000195 0.000001275 26 6 -0.000000161 -0.000000797 -0.000000950 27 6 -0.000000087 -0.000000157 -0.000000483 28 6 0.000000228 -0.000000653 -0.000000946 29 6 -0.000000338 0.000000024 -0.000000824 30 6 -0.000000059 -0.000000220 -0.000001101 31 6 -0.000000374 -0.000000278 -0.000000863 32 1 0.000000022 -0.000000168 -0.000000359 33 1 0.000000312 -0.000000398 0.000000350 34 1 0.000000430 -0.000000433 0.000000435 35 1 -0.000000428 0.000000461 -0.000000585 36 1 -0.000000412 0.000000509 -0.000000476 37 1 -0.000000342 0.000000184 -0.000000890 38 1 -0.000000173 0.000000354 0.000000557 39 1 -0.000000397 0.000000911 0.000000417 40 1 0.000000060 0.000000156 0.000000555 41 1 -0.000000517 0.000001254 0.000000760 42 1 0.000000596 -0.000000410 0.000001164 43 1 0.000000355 -0.000001227 -0.000000907 44 1 0.000000147 0.000000564 0.000001686 45 1 0.000000316 -0.000000972 -0.000001193 46 1 -0.000000198 0.000000155 -0.000000455 47 1 0.000000238 -0.000000866 -0.000001249 48 1 -0.000000295 0.000000291 -0.000000602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001857 RMS 0.000000596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000058 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 DE= -2.96D-11 DEPred=-2.26D-11 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-3.65056144D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664431D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002722 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 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2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 -0.00000 0.00000 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3.13550 D84 -0.00688 -0.00000 0.00000 0.00000 0.00000 -0.00688 D85 0.00364 -0.00000 0.00000 -0.00000 -0.00000 0.00364 D86 -3.12485 -0.00000 0.00000 -0.00001 -0.00001 -3.12485 D87 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D88 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D89 -2.95859 -0.00000 0.00000 -0.00004 -0.00004 -2.95863 D90 0.18581 -0.00000 0.00000 -0.00004 -0.00004 0.18577 D91 0.20001 -0.00000 0.00000 -0.00004 -0.00004 0.19997 D92 -2.93877 -0.00000 0.00000 -0.00004 -0.00004 -2.93881 D93 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D94 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D95 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D96 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00291 0.00000 0.00000 0.00000 0.00000 -0.00291 D99 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 D100 3.13945 -0.00000 0.00000 -0.00000 -0.00000 3.13945 D101 -3.12983 -0.00000 0.00000 -0.00000 -0.00000 -3.12983 D102 0.02596 -0.00000 0.00000 -0.00001 -0.00001 0.02595 D103 0.00896 0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11844 -0.00000 0.00000 -0.00000 -0.00000 -3.11844 D105 3.13140 0.00000 0.00000 0.00000 0.00000 3.13140 D106 -0.00692 0.00000 0.00000 0.00000 0.00000 -0.00692 D107 -0.00746 0.00000 0.00000 0.00000 0.00000 -0.00746 D108 3.13740 -0.00000 0.00000 0.00000 0.00000 3.13740 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13922 -0.00000 0.00000 -0.00000 -0.00000 -3.13922 D111 3.12324 -0.00000 0.00000 0.00000 0.00000 3.12324 D112 -0.01164 0.00000 0.00000 0.00000 0.00000 -0.01164 D113 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13818 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D116 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00007 D117 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D119 3.13304 0.00000 0.00000 0.00000 0.00000 3.13304 D120 -0.00560 0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.333096D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664383 2.622768 2 9 0 -3.555854 -0.969134 1.768334 3 9 0 -6.961808 -0.892990 -1.449294 4 8 0 -0.770954 0.251606 -1.224659 5 7 0 -2.109170 1.983784 0.749154 6 7 0 1.548946 -1.080070 0.259549 7 7 0 -1.832927 2.689724 -0.368481 8 7 0 -3.694830 3.487525 0.625661 9 7 0 8.590540 0.979970 -1.725814 10 6 0 -1.492861 -0.226077 -0.115075 11 6 0 -0.877926 -1.596622 0.293740 12 6 0 -1.355132 0.789133 1.047534 13 6 0 -2.971500 -0.419445 -0.464914 14 6 0 -0.803463 -2.546271 -0.903101 15 6 0 0.481909 -1.425979 0.908978 16 6 0 -3.932427 -0.776908 0.480842 17 6 0 -3.422345 -0.231621 -1.772449 18 6 0 2.645812 -0.977203 1.082635 19 6 0 -5.275401 -0.941799 0.182402 20 6 0 -4.759808 -0.387368 -2.124198 21 6 0 -3.227297 2.461601 1.316818 22 6 0 2.399120 -1.256200 2.404361 23 6 0 -5.667101 -0.739846 -1.134736 24 6 0 3.931037 -0.573822 0.499592 25 6 0 -2.812060 3.580255 -0.395600 26 6 0 5.129829 -0.655450 1.223762 27 6 0 3.964134 -0.089755 -0.816952 28 6 0 6.329468 -0.255657 0.656735 29 6 0 5.158998 0.311257 -1.394573 30 6 0 6.349588 0.232033 -0.658460 31 6 0 7.584889 0.644201 -1.247518 32 1 0 -1.542630 -2.019847 1.054481 33 1 0 -0.300455 1.052200 1.158495 34 1 0 -1.726037 0.385125 1.988285 35 1 0 -0.126059 -2.143084 -1.657141 36 1 0 -1.792342 -2.676695 -1.350658 37 1 0 -0.432886 -3.524746 -0.586520 38 1 0 -0.969631 1.204774 -1.298556 39 1 0 -2.689631 0.037802 -2.525142 40 1 0 -5.988798 -1.215306 0.951085 41 1 0 -5.101272 -0.239679 -3.142960 42 1 0 -3.649771 2.040190 2.217966 43 1 0 3.081134 -1.233105 3.242842 44 1 0 -2.880776 4.322626 -1.178460 45 1 0 5.131361 -1.046979 2.236294 46 1 0 3.035156 -0.032145 -1.374392 47 1 0 7.254501 -0.322841 1.220375 48 1 0 5.179395 0.688042 -2.412256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443492 0.000000 3 F 8.753986 4.686091 0.000000 4 O 4.558921 4.266601 6.299781 0.000000 5 N 4.998830 3.442579 6.054511 2.947406 0.000000 6 N 2.562469 5.324258 8.682631 3.059113 4.796742 7 N 5.879780 4.574024 6.348970 2.793788 1.350469 8 N 7.090671 4.602915 5.845296 4.737500 2.188791 9 N 9.348452 12.788392 15.667162 9.403150 11.028005 10 C 3.819705 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120812 6.367643 2.394353 3.813485 12 C 3.595579 2.907616 6.363843 2.406878 1.443882 13 C 4.992522 2.372978 4.137125 2.422793 2.827205 14 C 3.952140 4.147238 6.399756 2.816482 4.995620 15 C 1.750776 4.153400 7.826522 2.989374 4.285524 16 C 5.224040 1.355136 3.593890 3.736507 3.319289 17 C 6.226580 3.619240 3.615195 2.750174 3.604293 18 C 2.538183 6.239464 9.936001 4.302077 5.611462 19 C 6.539887 2.339395 2.347080 4.867657 4.348019 20 C 7.383135 4.115794 2.357955 4.138649 4.572133 21 C 5.877045 3.475883 5.731599 4.168550 1.341924 22 C 1.713894 5.995720 10.129638 5.049023 5.793262 23 C 7.492603 3.596909 1.341143 4.996331 4.860667 24 C 3.977812 7.603915 11.070416 5.075736 6.564125 25 C 7.021213 5.092424 6.191978 3.991661 2.086440 26 C 4.708228 8.708389 12.385852 6.452654 7.719709 27 C 4.964740 8.000452 10.973661 4.764851 6.605851 28 C 6.082118 9.973179 13.472178 7.362945 8.731223 29 C 6.284175 9.359061 12.180605 5.932685 7.760101 30 C 6.762410 10.268881 13.382240 7.143044 8.752176 31 C 8.187733 11.653943 14.629083 8.365092 9.987791 32 H 2.799490 2.380474 6.075046 3.308996 4.055028 33 H 3.259621 3.880118 7.413363 2.557683 2.075297 34 H 3.275443 2.287057 6.392482 3.354552 2.058628 35 H 4.394586 4.987537 6.952222 2.517433 5.172429 36 H 4.823999 3.969112 5.469435 3.103877 5.121489 37 H 3.893223 4.672196 7.092062 3.844781 5.910825 38 H 5.153863 4.562921 6.350553 0.976454 2.469519 39 H 6.420446 4.494241 4.502813 2.327722 3.852894 40 H 6.956523 2.578316 2.610068 5.840512 5.032541 41 H 8.336565 5.200119 2.599406 4.761607 5.389343 42 H 5.765095 3.044179 5.746471 4.830972 2.129329 43 H 2.451459 6.803930 11.090198 6.082886 6.595916 44 H 7.966705 6.094428 6.628033 4.585486 3.127499 45 H 4.442547 8.700158 12.643259 6.964326 7.988892 46 H 4.885520 7.361800 10.034239 3.819609 5.919249 47 H 6.788877 10.843511 14.476037 8.409287 9.655097 48 H 7.107345 9.824873 12.281521 6.083380 8.049636 6 7 8 9 10 6 N 0.000000 7 N 5.103218 0.000000 8 N 6.963775 2.256432 0.000000 9 N 7.600623 10.649614 12.757256 0.000000 10 C 3.181547 2.946482 4.380434 10.282218 0.000000 11 C 2.481473 4.441095 5.821827 10.018447 1.556813 12 C 3.542388 2.417774 3.596315 10.326871 1.549607 13 C 4.625550 3.312489 4.120313 11.714478 1.531716 14 C 3.005882 5.362953 6.863222 10.067697 2.545497 15 C 1.296140 4.891766 6.455071 8.858929 2.527481 16 C 5.494209 4.140868 4.273501 12.836692 2.570995 17 C 5.437152 3.609936 4.433647 12.073920 2.543586 18 C 1.375198 5.967512 7.768292 6.859862 4.373479 19 C 6.826184 5.034090 4.723727 14.127944 3.861135 20 C 6.779562 4.595397 4.869363 13.426098 3.838689 21 C 6.039351 2.199213 1.322424 12.292848 3.504597 22 C 2.313879 6.416322 7.924830 7.771259 4.749340 23 C 7.357386 5.200961 4.985932 14.373151 4.327580 24 C 2.447093 6.680387 8.640850 5.392371 5.469682 25 C 6.416091 1.323813 1.353091 11.770736 4.038210 26 C 3.732657 7.887040 9.767117 4.832299 6.770293 27 C 2.823598 6.444575 8.575418 4.834664 5.503636 28 C 4.867320 8.737908 10.700418 3.509382 7.860369 29 C 4.207658 7.456339 9.620826 3.511749 6.795077 30 C 5.060683 8.548560 10.636613 2.592396 7.874588 31 C 6.455770 9.677403 11.782417 1.163117 9.189416 32 H 3.327603 4.928402 5.928490 10.927491 2.141949 33 H 2.962257 2.713229 4.211473 9.347420 2.162823 34 H 3.982567 3.298021 3.918900 10.980898 2.202740 35 H 2.758503 5.284891 7.046351 9.259443 2.814432 36 H 4.038091 5.455710 6.747066 11.014362 2.760775 37 H 3.258824 6.373954 7.828257 10.149516 3.496716 38 H 3.740513 1.953304 4.042311 9.572353 1.929180 39 H 5.193233 3.523893 4.778972 11.347636 2.703759 40 H 7.570608 5.853356 5.242595 14.984729 4.725327 41 H 7.517229 5.192419 5.483852 13.818885 4.710510 42 H 6.371663 3.226844 2.152265 12.903592 3.902731 43 H 3.357239 7.251085 8.663006 7.742015 5.762911 44 H 7.132982 2.102480 2.148239 11.960938 4.873171 45 H 4.091737 8.321605 10.052737 5.636731 7.076944 46 H 2.444735 5.667333 7.853726 5.657752 4.703874 47 H 5.835232 9.704708 11.608636 3.487455 8.849245 48 H 4.841995 7.573402 9.788663 3.491753 7.115592 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068515 0.000000 15 C 1.502261 2.881083 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482293 17 C 3.550554 3.642474 1.395775 3.601655 4.884643 18 C 3.663710 4.373641 5.853222 4.278157 2.216762 19 C 4.447356 4.371852 2.449455 4.873487 5.823140 20 C 4.730510 4.799568 2.439733 4.669540 6.144466 21 C 4.799522 2.524810 3.397121 5.990142 5.388675 22 C 3.912754 4.485396 6.146256 4.781227 2.437354 23 C 5.070582 5.068842 2.795994 5.193439 6.515970 24 C 4.920836 5.486481 6.971308 5.317292 3.576347 25 C 5.569211 3.463471 4.003476 6.467329 6.133068 26 C 6.151737 6.646247 8.278820 6.580479 4.721860 27 C 5.191323 5.704677 6.952384 5.363942 4.109771 28 C 7.340061 7.765140 9.369789 7.652366 5.968855 29 C 6.552470 6.973245 8.216033 6.630080 5.495407 30 C 7.515825 7.910973 9.345832 7.677562 6.295675 31 C 8.889095 9.231049 10.638664 8.981213 7.706390 32 H 1.095297 2.815239 2.628976 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177582 2.610694 34 H 2.741915 1.088946 2.866478 4.219519 3.052872 35 H 2.160986 4.174181 3.533960 1.090877 2.732916 36 H 2.169506 4.237268 2.696318 1.093251 3.441287 37 H 2.165775 4.704277 4.012760 1.093144 2.734627 38 H 3.223606 2.413609 2.709341 3.775492 3.728409 39 H 3.728231 3.887081 2.129099 3.586932 4.898417 40 H 5.167060 5.049548 3.426738 5.665437 6.474272 41 H 5.611493 5.714216 3.426394 5.367356 6.999816 42 H 4.961066 2.863638 3.702392 6.235235 5.549645 43 H 4.950101 5.346894 7.144500 5.831238 3.498584 44 H 6.419990 4.446145 4.796313 7.181420 6.979362 45 H 6.339334 6.845367 8.564268 6.879376 4.850033 46 H 4.532380 5.080832 6.087452 4.612802 3.698056 47 H 8.283571 8.682865 10.364393 8.624591 6.868907 48 H 7.016640 7.394621 8.453151 6.966557 6.129115 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608745 6.747587 0.000000 19 C 1.385581 2.785608 7.972283 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418188 4.103055 6.809818 4.130952 4.722903 22 C 6.634617 7.237746 1.373191 7.995888 8.515455 23 C 2.370772 2.388284 8.606835 1.388909 1.387969 24 C 7.866109 7.703993 1.467808 9.219248 9.080189 25 C 4.583475 4.098604 7.262504 5.181806 4.745925 26 C 9.093468 9.071747 2.508741 10.461130 10.444406 27 C 8.031944 7.449374 2.476685 9.332400 8.826360 28 C 10.276631 10.049845 3.777743 11.634809 11.433415 29 C 9.346406 8.606797 3.756700 10.627026 9.970112 30 C 10.394028 9.846148 4.267508 11.714321 11.222777 31 C 11.732662 11.054494 5.696758 13.036378 12.418706 32 H 2.754104 3.837006 4.316358 3.981996 4.808245 33 H 4.122629 4.470439 3.578369 5.447832 5.721386 34 H 2.913909 4.171446 4.667891 4.197610 5.168465 35 H 4.574478 3.812150 4.068037 5.598458 4.977178 36 H 3.397580 2.968704 5.339138 4.182325 3.826910 37 H 4.575660 4.603039 4.330640 5.541914 5.561461 38 H 3.983903 2.881599 4.847940 5.033952 4.193095 39 H 3.353242 1.084438 6.520218 3.869964 2.151083 40 H 2.154526 3.869361 8.638894 1.083796 3.413687 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321677 4.597419 7.073048 3.959603 5.097020 43 H 7.551609 8.273533 2.218441 8.904090 9.539432 44 H 5.464842 4.624639 7.983978 5.941410 5.158413 45 H 9.236168 9.481599 2.741122 10.608027 10.829783 46 H 7.248709 6.472833 2.661147 8.503908 7.838996 47 H 11.220537 11.088749 4.656949 12.588048 12.471325 48 H 9.671680 8.674391 4.626699 10.894558 10.001362 21 22 23 24 25 21 C 0.000000 22 C 6.830912 0.000000 23 C 4.712964 8.823591 0.000000 24 C 7.818146 2.537824 9.737703 0.000000 25 C 2.087147 7.641169 5.230761 7.970388 0.000000 26 C 8.919990 3.035042 11.051847 1.402920 9.145333 27 C 7.923325 3.766526 9.658379 1.403105 7.717727 28 C 9.957458 4.416210 12.139254 2.424540 9.969411 29 C 9.072241 4.950328 10.880108 2.424689 8.673065 30 C 10.029428 5.215544 12.065331 2.799978 9.757841 31 C 11.259757 6.621174 13.324547 4.229256 10.837099 32 H 4.794820 4.235886 4.841728 5.688578 5.922442 33 H 3.252365 3.764120 6.105017 4.580790 3.887728 34 H 2.648849 4.459146 5.152748 5.927755 4.131731 35 H 6.298034 4.864041 5.739785 4.855318 6.446913 36 H 5.964613 5.803992 4.337253 6.372014 6.411035 37 H 6.875157 4.702333 5.954260 5.378793 7.495195 38 H 3.676528 5.578214 5.086710 5.514825 3.138914 39 H 4.574336 7.202071 3.376877 7.304543 4.135083 40 H 4.612948 8.512982 2.163376 9.950803 5.907844 41 H 5.540606 9.384134 2.145529 9.744868 5.232626 42 H 1.080805 6.891300 4.799879 8.200886 3.147107 43 H 7.560206 1.081076 9.794800 2.946593 8.434241 44 H 3.132077 8.475683 5.778767 8.555224 1.081067 45 H 9.111681 2.745389 11.316579 2.163512 9.562222 46 H 7.258079 4.022663 8.734275 2.146586 6.942435 47 H 10.845760 5.084064 13.141090 3.409975 10.917013 48 H 9.366108 5.891502 11.014418 3.410213 8.734709 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812631 6.127965 8.077159 7.506246 8.384046 33 H 5.692830 4.836649 6.776293 6.072296 6.942411 34 H 6.976402 6.361832 8.189920 7.671564 8.499671 35 H 6.175517 4.653144 7.112682 5.833058 6.969401 36 H 7.656991 6.333570 8.709469 7.566433 8.673572 37 H 6.515656 5.584446 7.613282 6.829132 7.753742 38 H 6.857545 5.123454 7.696290 6.194165 7.411269 39 H 8.699357 6.870718 9.568417 7.934351 9.231993 40 H 11.136052 10.171218 12.359096 11.493731 12.526819 41 H 11.131781 9.360255 12.045737 10.422741 11.726784 42 H 9.237764 8.468704 10.358261 9.676469 10.560797 43 H 2.933857 4.309160 4.265563 5.311138 5.296185 44 H 9.732507 8.151845 10.447833 8.987533 10.109548 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395079 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783044 0.000000 33 H 8.254334 3.315311 0.000000 34 H 9.860572 2.586410 1.779276 0.000000 35 H 8.209475 3.061822 4.262401 4.716026 0.000000 36 H 9.948439 2.505692 4.735634 4.530748 1.776280 37 H 9.061002 2.487798 4.900107 4.856846 1.774644 38 H 8.573019 4.032777 2.551113 3.470922 3.471073 39 H 10.371393 4.285233 4.506256 4.628193 3.475857 40 H 13.875756 4.519556 6.127140 4.669935 6.483465 41 H 12.857396 5.783722 6.574140 6.173514 5.530222 42 H 11.839593 4.719920 3.649180 2.548087 6.703192 43 H 6.631095 5.175623 4.582823 5.225081 5.926549 44 H 11.093499 6.855918 4.776515 5.183204 7.044359 45 H 4.584412 6.847285 5.922232 7.009731 6.633306 46 H 4.601479 5.550361 4.326387 5.843857 3.811731 47 H 2.671109 8.960852 7.679318 9.041071 8.128103 48 H 2.673002 8.033464 6.550697 8.193992 6.060801 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812842 0.000000 39 H 3.090798 4.641432 2.413449 0.000000 40 H 5.004390 6.210145 6.009136 4.953679 0.000000 41 H 4.483349 6.254669 4.749603 2.504937 4.301250 42 H 6.199526 7.012989 4.499667 5.237223 4.204080 43 H 6.850909 5.680138 6.555627 8.257515 9.355006 44 H 7.085536 8.241590 3.658947 4.495532 6.698018 45 H 7.966169 6.713304 7.401868 9.220408 11.195447 46 H 5.504448 4.984608 4.192140 5.839718 9.393586 47 H 9.695164 8.521325 8.735844 10.632249 13.276068 48 H 7.813677 7.251109 6.270395 7.896652 11.817924 41 42 43 44 45 41 H 0.000000 42 H 6.003681 0.000000 43 H 10.426751 7.554463 0.000000 44 H 5.441000 4.163721 9.271376 0.000000 45 H 11.588567 9.308020 2.291553 10.231693 0.000000 46 H 8.329008 7.866884 4.771086 7.348515 4.296628 47 H 13.103845 11.201886 4.726092 11.404324 2.462558 48 H 10.348271 10.060886 6.330374 8.927419 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864663 0.0631279 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3648730497 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3105291202 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1488. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2784 2602. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1488. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1461 484. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000288 -0.000001009 -0.000000554 2 9 0.000000195 -0.000000272 0.000000360 3 9 -0.000000443 0.000000883 0.000000840 4 8 -0.000000237 0.000000355 0.000000150 5 7 0.000000232 -0.000000193 0.000000896 6 7 -0.000000122 -0.000000358 -0.000000404 7 7 0.000000149 0.000000164 0.000001142 8 7 0.000000470 0.000000183 0.000001418 9 7 -0.000000395 -0.000000182 -0.000000986 10 6 -0.000000116 0.000000090 0.000000382 11 6 0.000000023 0.000000012 -0.000000332 12 6 0.000000306 -0.000000187 0.000000375 13 6 -0.000000095 0.000000368 0.000000210 14 6 -0.000000353 0.000000291 -0.000000549 15 6 0.000000189 -0.000000109 -0.000000592 16 6 0.000000227 0.000000130 0.000000488 17 6 -0.000000270 0.000000751 0.000000540 18 6 -0.000000003 -0.000000577 -0.000000758 19 6 -0.000000223 0.000000302 0.000000524 20 6 -0.000000402 0.000000926 0.000000667 21 6 0.000000596 -0.000000140 0.000001185 22 6 0.000000273 -0.000000771 -0.000000701 23 6 0.000000022 0.000000767 0.000000721 24 6 0.000000021 -0.000000486 -0.000000772 25 6 0.000000023 0.000000316 0.000001657 26 6 0.000000423 -0.000000675 -0.000001043 27 6 -0.000000166 0.000000013 -0.000000776 28 6 0.000000002 -0.000000663 -0.000001175 29 6 -0.000000100 0.000000025 -0.000000658 30 6 -0.000000100 -0.000000325 -0.000000807 31 6 0.000000055 -0.000000119 -0.000001161 32 1 0.000000053 -0.000000244 -0.000000283 33 1 0.000000237 -0.000000275 0.000000381 34 1 0.000000307 -0.000000486 0.000000392 35 1 -0.000000389 0.000000486 -0.000000586 36 1 -0.000000394 0.000000502 -0.000000459 37 1 -0.000000329 0.000000183 -0.000000959 38 1 -0.000000070 0.000000498 0.000000473 39 1 -0.000000387 0.000000904 0.000000494 40 1 0.000000095 0.000000125 0.000000698 41 1 -0.000000509 0.000001255 0.000000789 42 1 0.000000436 -0.000000398 0.000001257 43 1 0.000000514 -0.000001118 -0.000000793 44 1 0.000000115 0.000000500 0.000001776 45 1 0.000000287 -0.000001066 -0.000001060 46 1 -0.000000221 0.000000179 -0.000000505 47 1 0.000000143 -0.000000893 -0.000001255 48 1 -0.000000357 0.000000338 -0.000000647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001776 RMS 0.000000594 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 0.000000049 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= 4.55D-11 DEPred=-1.33D-11 R=-3.41D+00 Trust test=-3.41D+00 RLast= 9.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-3.08536018D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664417D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 -0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59496 0.00000 0.00000 -0.00000 -0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65149 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 -0.00000 0.00000 0.00000 0.00000 2.09060 A4 1.91176 -0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 0.00000 0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 -0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 -0.00000 0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 -0.00000 0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 0.00000 0.00000 -0.00000 -0.00000 1.91038 A20 1.88471 -0.00000 0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 0.00000 0.00000 0.00000 0.00000 1.91835 A22 1.90272 -0.00000 0.00000 -0.00000 -0.00000 1.90272 A23 1.88349 0.00000 0.00000 -0.00000 -0.00000 1.88349 A24 1.89623 0.00000 0.00000 0.00000 0.00000 1.89623 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90749 0.00000 0.00000 0.00000 0.00000 1.90749 A27 2.14424 0.00000 0.00000 -0.00000 -0.00000 2.14424 A28 2.10457 -0.00000 0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 0.00000 0.00000 0.00000 0.00000 2.03435 A30 1.91942 -0.00000 0.00000 -0.00000 -0.00000 1.91942 A31 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A32 1.92369 0.00000 0.00000 0.00000 0.00000 1.92369 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89485 -0.00000 0.00000 -0.00000 -0.00000 1.89485 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12173 0.00000 0.00000 -0.00000 -0.00000 2.12173 A38 2.17768 -0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04553 -0.00000 0.00000 -0.00000 -0.00000 2.04553 A41 2.15578 -0.00000 0.00000 -0.00000 -0.00000 2.15577 A42 2.13192 0.00000 0.00000 -0.00000 -0.00000 2.13192 A43 2.05488 -0.00000 0.00000 -0.00000 -0.00000 2.05488 A44 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637 A45 2.00160 0.00000 0.00000 0.00000 0.00000 2.00160 A46 2.07282 0.00000 0.00000 0.00000 0.00000 2.07282 A47 2.20865 -0.00000 0.00000 -0.00000 -0.00000 2.20865 A48 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 A49 2.11211 -0.00000 0.00000 -0.00000 -0.00000 2.11211 A50 2.12194 0.00000 0.00000 0.00000 0.00000 2.12194 A51 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12321 0.00000 0.00000 0.00000 0.00000 2.12322 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 1.92807 0.00000 0.00000 0.00000 0.00000 1.92807 A55 2.14072 0.00000 0.00000 0.00000 0.00000 2.14073 A56 2.21437 -0.00000 0.00000 -0.00000 -0.00000 2.21437 A57 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A58 2.11025 0.00000 0.00000 0.00000 0.00000 2.11025 A59 2.25088 -0.00000 0.00000 -0.00000 -0.00000 2.25088 A60 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 A61 2.08615 -0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A63 2.12607 -0.00000 0.00000 -0.00000 -0.00000 2.12607 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.07631 -0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 0.00000 0.00000 0.00000 0.00000 2.00532 A67 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A68 2.15574 -0.00000 0.00000 -0.00000 -0.00000 2.15574 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 -0.00000 0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 0.00000 0.00000 -0.00000 -0.00000 2.10427 A75 2.09013 0.00000 0.00000 0.00000 0.00000 2.09013 A76 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A77 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A78 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10278 -0.00000 0.00000 -0.00000 -0.00000 2.10278 A80 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A81 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A82 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A83 2.09586 -0.00000 0.00000 -0.00000 -0.00000 2.09586 A84 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12107 0.00000 0.00000 0.00000 0.00000 -3.12107 D3 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D4 3.12494 -0.00000 0.00000 -0.00001 -0.00001 3.12494 D5 -2.84355 -0.00000 0.00000 0.00000 0.00000 -2.84355 D6 -0.75946 0.00000 0.00000 0.00000 0.00000 -0.75946 D7 1.35325 -0.00000 0.00000 0.00000 0.00000 1.35325 D8 3.00371 0.00000 0.00000 0.00001 0.00001 3.00372 D9 0.01494 -0.00000 0.00000 -0.00000 -0.00000 0.01494 D10 -1.01661 0.00000 0.00000 0.00000 0.00000 -1.01660 D11 1.06003 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-0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.169413D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664392 2.622772 2 9 0 -3.555855 -0.969134 1.768338 3 9 0 -6.961812 -0.892985 -1.449287 4 8 0 -0.770954 0.251587 -1.224664 5 7 0 -2.109160 1.983783 0.749137 6 7 0 1.548943 -1.080078 0.259551 7 7 0 -1.832913 2.689714 -0.368502 8 7 0 -3.694801 3.487544 0.625643 9 7 0 8.590527 0.980007 -1.725804 10 6 0 -1.492861 -0.226087 -0.115076 11 6 0 -0.877929 -1.596631 0.293746 12 6 0 -1.355130 0.789130 1.047527 13 6 0 -2.971501 -0.419453 -0.464913 14 6 0 -0.803469 -2.546287 -0.903090 15 6 0 0.481907 -1.425987 0.908982 16 6 0 -3.932428 -0.776910 0.480846 17 6 0 -3.422347 -0.231630 -1.772448 18 6 0 2.645810 -0.977209 1.082637 19 6 0 -5.275404 -0.941797 0.182408 20 6 0 -4.759811 -0.387373 -2.124195 21 6 0 -3.227278 2.461618 1.316805 22 6 0 2.399120 -1.256203 2.404363 23 6 0 -5.667104 -0.739846 -1.134730 24 6 0 3.931033 -0.573823 0.499593 25 6 0 -2.812035 3.580256 -0.395622 26 6 0 5.129830 -0.655486 1.223749 27 6 0 3.964121 -0.089713 -0.816936 28 6 0 6.329468 -0.255685 0.656724 29 6 0 5.158983 0.311309 -1.394554 30 6 0 6.349579 0.232051 -0.658455 31 6 0 7.584878 0.644230 -1.247511 32 1 0 -1.542632 -2.019851 1.054490 33 1 0 -0.300452 1.052193 1.158490 34 1 0 -1.726041 0.385129 1.988278 35 1 0 -0.126065 -2.143103 -1.657133 36 1 0 -1.792348 -2.676711 -1.350645 37 1 0 -0.432893 -3.524760 -0.586505 38 1 0 -0.969625 1.204756 -1.298566 39 1 0 -2.689632 0.037789 -2.525142 40 1 0 -5.988799 -1.215299 0.951092 41 1 0 -5.101276 -0.239685 -3.142956 42 1 0 -3.649754 2.040219 2.217957 43 1 0 3.081135 -1.233102 3.242843 44 1 0 -2.880745 4.322623 -1.178486 45 1 0 5.131369 -1.047052 2.236266 46 1 0 3.035139 -0.032077 -1.374365 47 1 0 7.254505 -0.322896 1.220352 48 1 0 5.179373 0.688128 -2.412224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443495 0.000000 3 F 8.753990 4.686091 0.000000 4 O 4.558926 4.266602 6.299779 0.000000 5 N 4.998840 3.442588 6.054510 2.947405 0.000000 6 N 2.562469 5.324257 8.682631 3.059110 4.796735 7 N 5.879787 4.574033 6.348971 2.793785 1.350469 8 N 7.090681 4.602938 5.845317 4.737504 2.188791 9 N 9.348451 12.788384 15.667157 9.403141 11.027974 10 C 3.819710 2.890555 5.668712 1.407305 2.451574 11 C 2.841767 3.120811 6.367646 2.394352 3.813486 12 C 3.595588 2.907619 6.363841 2.406879 1.443882 13 C 4.992526 2.372978 4.137125 2.422793 2.827206 14 C 3.952138 4.147236 6.399760 2.816480 4.995620 15 C 1.750776 4.153399 7.826524 2.989374 4.285523 16 C 5.224043 1.355136 3.593891 3.736507 3.319294 17 C 6.226585 3.619240 3.615195 2.750173 3.604290 18 C 2.538183 6.239462 9.936002 4.302075 5.611456 19 C 6.539890 2.339395 2.347080 4.867656 4.348022 20 C 7.383139 4.115795 2.357955 4.138647 4.572130 21 C 5.877055 3.475904 5.731611 4.168553 1.341924 22 C 1.713894 5.995720 10.129639 5.049024 5.793261 23 C 7.492607 3.596909 1.341144 4.996330 4.860666 24 C 3.977811 7.603912 11.070414 5.075731 6.564111 25 C 7.021221 5.092440 6.191991 3.991662 2.086440 26 C 4.708228 8.708391 12.385853 6.452656 7.719714 27 C 4.964739 8.000441 10.973656 4.764836 6.605809 28 C 6.082118 9.973179 13.472177 7.362944 8.731220 29 C 6.284174 9.359050 12.180599 5.932671 7.760057 30 C 6.762409 10.268875 13.382237 7.143037 8.752152 31 C 8.187732 11.653935 14.629079 8.365084 9.987762 32 H 2.799489 2.380473 6.075050 3.308997 4.055032 33 H 3.259627 3.880119 7.413362 2.557688 2.075297 34 H 3.275457 2.287055 6.392475 3.354552 2.058627 35 H 4.394585 4.987535 6.952225 2.517429 5.172426 36 H 4.823997 3.969109 5.469440 3.103875 5.121490 37 H 3.893218 4.672195 7.092068 3.844779 5.910826 38 H 5.153868 4.562925 6.350554 0.976455 2.469517 39 H 6.420450 4.494241 4.502813 2.327719 3.852888 40 H 6.956526 2.578315 2.610069 5.840512 5.032545 41 H 8.336569 5.200119 2.599406 4.761605 5.389338 42 H 5.765109 3.044204 5.746485 4.830977 2.129330 43 H 2.451460 6.803931 11.090200 6.082887 6.595914 44 H 7.966712 6.094444 6.628047 4.585487 3.127499 45 H 4.442547 8.700165 12.643261 6.964332 7.988916 46 H 4.885519 7.361783 10.034232 3.819584 5.919187 47 H 6.788877 10.843514 14.476037 8.409289 9.655105 48 H 7.107343 9.824858 12.281513 6.083360 8.049575 6 7 8 9 10 6 N 0.000000 7 N 5.103208 0.000000 8 N 6.963768 2.256432 0.000000 9 N 7.600624 10.649576 12.757207 0.000000 10 C 3.181544 2.946482 4.380441 10.282209 0.000000 11 C 2.481472 4.441094 5.821835 10.018448 1.556813 12 C 3.542384 2.417774 3.596316 10.326853 1.549606 13 C 4.625548 3.312490 4.120327 11.714471 1.531715 14 C 3.005884 5.362951 6.863231 10.067708 2.545497 15 C 1.296140 4.891763 6.455072 8.858929 2.527481 16 C 5.494208 4.140873 4.273523 12.836684 2.570995 17 C 5.437151 3.609933 4.433658 12.073913 2.543586 18 C 1.375197 5.967502 7.768282 6.859861 4.373477 19 C 6.826184 5.034095 4.723751 14.127938 3.861135 20 C 6.779562 4.595395 4.869377 13.426093 3.838689 21 C 6.039345 2.199213 1.322424 12.292809 3.504603 22 C 2.313879 6.416319 7.924826 7.771257 4.749340 23 C 7.357385 5.200962 4.985952 14.373145 4.327580 24 C 2.447093 6.680369 8.640830 5.392371 5.469677 25 C 6.416081 1.323813 1.353091 11.770688 4.038214 26 C 3.732654 7.887041 9.767116 4.832299 6.770294 27 C 2.823602 6.444525 8.575365 4.834664 5.503622 28 C 4.867318 8.737902 10.700407 3.509381 7.860368 29 C 4.207661 7.456286 9.620767 3.511748 6.795064 30 C 5.060684 8.548530 10.636575 2.592396 7.874581 31 C 6.455771 9.677368 11.782373 1.163116 9.189408 32 H 3.327603 4.928404 5.928503 10.927492 2.141950 33 H 2.962252 2.713230 4.211469 9.347399 2.162824 34 H 3.982568 3.298021 3.918900 10.980885 2.202738 35 H 2.758505 5.284886 7.046356 9.259455 2.814431 36 H 4.038093 5.455709 6.747079 11.014373 2.760775 37 H 3.258827 6.373952 7.828267 10.149533 3.496716 38 H 3.740506 1.953301 4.042312 9.572332 1.929181 39 H 5.193232 3.523886 4.778977 11.347630 2.703758 40 H 7.570606 5.853362 5.242622 14.984722 4.725327 41 H 7.517230 5.192415 5.483862 13.818880 4.710510 42 H 6.371661 3.226844 2.152265 12.903557 3.902739 43 H 3.357239 7.251080 8.662999 7.742009 5.762911 44 H 7.132971 2.102480 2.148238 11.960883 4.873175 45 H 4.091731 8.321626 10.052758 5.636731 7.076950 46 H 2.444743 5.667260 7.853653 5.657752 4.703853 47 H 5.835230 9.704713 11.608637 3.487455 8.849247 48 H 4.842000 7.573329 9.788583 3.491752 7.115574 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881083 3.850549 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482294 17 C 3.550556 3.642471 1.395775 3.601659 4.884645 18 C 3.663709 4.373637 5.853220 4.278158 2.216762 19 C 4.447357 4.371851 2.449456 4.873489 5.823141 20 C 4.730513 4.799565 2.439733 4.669545 6.144468 21 C 4.799529 2.524810 3.397132 5.990150 5.388677 22 C 3.912754 4.485397 6.146257 4.781227 2.437355 23 C 5.070584 5.068839 2.795994 5.193442 6.515971 24 C 4.920836 5.486474 6.971304 5.317296 3.576346 25 C 5.569215 3.463472 4.003486 6.467332 6.133067 26 C 6.151734 6.646253 8.278821 6.580471 4.721858 27 C 5.191325 5.704648 6.952374 5.363961 4.109773 28 C 7.340059 7.765141 9.369788 7.652363 5.968854 29 C 6.552473 6.973216 8.216022 6.630099 5.495409 30 C 7.515826 7.910958 9.345826 7.677571 6.295675 31 C 8.889096 9.231031 10.638657 8.981224 7.706391 32 H 1.095297 2.815240 2.628978 2.157687 2.114854 33 H 2.845615 1.092639 3.454805 4.177582 2.610692 34 H 2.741916 1.088946 2.866473 4.219519 3.052876 35 H 2.160986 4.174179 3.533959 1.090877 2.732916 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704278 4.012762 1.093144 2.734628 38 H 3.223606 2.413610 2.709343 3.775491 3.728407 39 H 3.728233 3.887077 2.129099 3.586936 4.898418 40 H 5.167061 5.049547 3.426738 5.665437 6.474272 41 H 5.611496 5.714212 3.426394 5.367361 6.999818 42 H 4.961076 2.863640 3.702405 6.235247 5.549650 43 H 4.950102 5.346894 7.144500 5.831239 3.498585 44 H 6.419993 4.446146 4.796322 7.181424 6.979360 45 H 6.339328 6.845388 8.564272 6.879357 4.850028 46 H 4.532386 5.080788 6.087437 4.612836 3.698061 47 H 8.283567 8.682874 10.364394 8.624582 6.868905 48 H 7.016645 7.394580 8.453137 6.966586 6.129118 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785609 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418205 4.103062 6.809811 4.130969 4.722911 22 C 6.634617 7.237747 1.373191 7.995889 8.515456 23 C 2.370772 2.388284 8.606834 1.388908 1.387969 24 C 7.866106 7.703990 1.467808 9.219245 9.080187 25 C 4.583489 4.098610 7.262493 5.181821 4.745933 26 C 9.093469 9.071747 2.508740 10.461131 10.444406 27 C 8.031934 7.449366 2.476685 9.332392 8.826353 28 C 10.276630 10.049844 3.777743 11.634809 11.433414 29 C 9.346395 8.606789 3.756700 10.627018 9.970106 30 C 10.394022 9.846143 4.267507 11.714316 11.222773 31 C 11.732655 11.054488 5.696758 13.036372 12.418701 32 H 2.754105 3.837009 4.316357 3.981998 4.808249 33 H 4.122629 4.470439 3.578363 5.447832 5.721385 34 H 2.913903 4.171439 4.667893 4.197604 5.168458 35 H 4.574477 3.812152 4.068038 5.598458 4.977182 36 H 3.397579 2.968709 5.339139 4.182326 3.826916 37 H 4.575661 4.603043 4.330642 5.541917 5.561466 38 H 3.983906 2.881599 4.847934 5.033955 4.193095 39 H 3.353242 1.084438 6.520217 3.869965 2.151084 40 H 2.154525 3.869361 8.638893 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321697 4.597427 7.073044 3.959623 5.097029 43 H 7.551609 8.273534 2.218441 8.904092 9.539433 44 H 5.464857 4.624645 7.983966 5.941426 5.158422 45 H 9.236173 9.481601 2.741121 10.608031 10.829784 46 H 7.248695 6.472822 2.661149 8.503896 7.838987 47 H 11.220539 11.088750 4.656948 12.588049 12.471325 48 H 9.671666 8.674380 4.626699 10.894546 10.001352 21 22 23 24 25 21 C 0.000000 22 C 6.830911 0.000000 23 C 4.712976 8.823592 0.000000 24 C 7.818130 2.537824 9.737701 0.000000 25 C 2.087147 7.641164 5.230773 7.970367 0.000000 26 C 8.919992 3.035044 11.051848 1.402920 9.145332 27 C 7.923280 3.766523 9.658372 1.403105 7.717672 28 C 9.957452 4.416211 12.139253 2.424540 9.969401 29 C 9.072192 4.950324 10.880101 2.424688 8.673004 30 C 10.029398 5.215542 12.065326 2.799977 9.757804 31 C 11.259722 6.621172 13.324542 4.229256 10.837055 32 H 4.794831 4.235886 4.841732 5.688578 5.922449 33 H 3.252361 3.764118 6.105015 4.580780 3.887726 34 H 2.648849 4.459153 5.152740 5.927753 4.131731 35 H 6.298038 4.864041 5.739787 4.855322 6.446913 36 H 5.964624 5.803992 4.337257 6.372017 6.411042 37 H 6.875166 4.702333 5.954265 5.378800 7.495199 38 H 3.676529 5.578212 5.086711 5.514814 3.138914 39 H 4.574337 7.202071 3.376877 7.304539 4.135083 40 H 4.612967 8.512982 2.163377 9.950800 5.907861 41 H 5.540611 9.384136 2.145529 9.744867 5.232630 42 H 1.080805 6.891301 4.799893 8.200874 3.147107 43 H 7.560202 1.081076 9.794801 2.946591 8.434233 44 H 3.132076 8.475677 5.778780 8.555201 1.081067 45 H 9.111704 2.745393 11.316581 2.163512 9.562242 46 H 7.258015 4.022660 8.734266 2.146587 6.942358 47 H 10.845765 5.084065 13.141090 3.409975 10.917014 48 H 9.366041 5.891498 11.014408 3.410213 8.734626 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812628 6.127968 8.077157 7.506249 8.384047 33 H 5.692837 4.836614 6.776294 6.072263 6.942394 34 H 6.976414 6.361811 8.189927 7.671542 8.499662 35 H 6.175510 4.653167 7.112678 5.833080 6.969410 36 H 7.656984 6.333587 8.709465 7.566452 8.673580 37 H 6.515646 5.584476 7.613278 6.829161 7.753756 38 H 6.857546 5.123423 7.696285 6.194134 7.411251 39 H 8.699357 6.870710 9.568415 7.934343 9.231988 40 H 11.136052 10.171209 12.359095 11.493722 12.526813 41 H 11.131781 9.360250 12.045736 10.422736 11.726780 42 H 9.237770 8.468664 10.358258 9.676426 10.560771 43 H 2.933860 4.309154 4.265563 5.311131 5.296180 44 H 9.732504 8.151787 10.447820 8.987467 10.109506 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150551 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254315 3.315310 0.000000 34 H 9.860561 2.586412 1.779276 0.000000 35 H 8.209486 3.061822 4.262401 4.716026 0.000000 36 H 9.948449 2.505692 4.735634 4.530746 1.776280 37 H 9.061018 2.487798 4.900107 4.856848 1.774644 38 H 8.572999 4.032778 2.551116 3.470922 3.471070 39 H 10.371387 4.285236 4.506255 4.628186 3.475860 40 H 13.875750 4.519557 6.127138 4.669929 6.483465 41 H 12.857392 5.783727 6.574139 6.173506 5.530226 42 H 11.839562 4.719935 3.649177 2.548088 6.703200 43 H 6.631090 5.175624 4.582819 5.225087 5.926550 44 H 11.093449 6.855925 4.776514 5.183204 7.044358 45 H 4.584413 6.847278 5.922255 7.009758 6.633287 46 H 4.601479 5.550367 4.326334 5.843822 3.811771 47 H 2.671109 8.960848 7.679328 9.041085 8.128093 48 H 2.673002 8.033468 6.550652 8.193959 6.060834 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812841 0.000000 39 H 3.090804 4.641437 2.413447 0.000000 40 H 5.004390 6.210146 6.009138 4.953679 0.000000 41 H 4.483356 6.254676 4.749603 2.504938 4.301251 42 H 6.199540 7.013002 4.499670 5.237227 4.204102 43 H 6.850910 5.680140 6.555624 8.257515 9.355006 44 H 7.085543 8.241593 3.658948 4.495532 6.698036 45 H 7.966151 6.713276 7.401878 9.220409 11.195451 46 H 5.504478 4.984657 4.192092 5.839706 9.393574 47 H 9.695155 8.521312 8.735845 10.632248 13.276069 48 H 7.813705 7.251152 6.270352 7.896641 11.817911 41 42 43 44 45 41 H 0.000000 42 H 6.003688 0.000000 43 H 10.426752 7.554461 0.000000 44 H 5.441007 4.163721 9.271367 0.000000 45 H 11.588568 9.308045 2.291565 10.231712 0.000000 46 H 8.329002 7.866828 4.771078 7.348433 4.296628 47 H 13.103844 11.201893 4.726094 11.404323 2.462558 48 H 10.348264 10.060826 6.330364 8.927328 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864654 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3647319457 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3103880700 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3200. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1513 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3200. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 809 242. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000313 -0.000000572 -0.000000595 2 9 0.000000261 -0.000000264 0.000000238 3 9 -0.000000162 0.000000913 0.000000922 4 8 -0.000000083 0.000000435 0.000000285 5 7 0.000000301 0.000000042 0.000000982 6 7 0.000000031 -0.000000010 -0.000000660 7 7 0.000000114 0.000000242 0.000000973 8 7 0.000000234 -0.000000118 0.000001782 9 7 -0.000000035 -0.000000079 -0.000001178 10 6 0.000000048 0.000000161 -0.000000008 11 6 -0.000000128 -0.000000088 -0.000000255 12 6 0.000000176 -0.000000260 0.000000546 13 6 -0.000000130 0.000000294 0.000000532 14 6 -0.000000281 0.000000322 -0.000000629 15 6 -0.000000022 -0.000000558 -0.000000403 16 6 -0.000000107 0.000000133 0.000000377 17 6 -0.000000303 0.000000726 0.000000494 18 6 0.000000197 -0.000000430 -0.000000664 19 6 0.000000173 0.000000313 0.000000696 20 6 -0.000000292 0.000000958 0.000000669 21 6 0.000000211 -0.000000150 0.000001335 22 6 0.000000357 -0.000001037 -0.000000759 23 6 -0.000000471 0.000000671 0.000000703 24 6 0.000000077 -0.000000385 -0.000000785 25 6 0.000000420 0.000000353 0.000001414 26 6 -0.000000056 -0.000000782 -0.000000964 27 6 -0.000000090 -0.000000119 -0.000000554 28 6 0.000000199 -0.000000636 -0.000001010 29 6 -0.000000266 0.000000024 -0.000000798 30 6 -0.000000074 -0.000000238 -0.000001051 31 6 -0.000000303 -0.000000255 -0.000000914 32 1 0.000000022 -0.000000162 -0.000000352 33 1 0.000000311 -0.000000373 0.000000357 34 1 0.000000413 -0.000000439 0.000000417 35 1 -0.000000432 0.000000459 -0.000000575 36 1 -0.000000398 0.000000505 -0.000000472 37 1 -0.000000341 0.000000190 -0.000000900 38 1 -0.000000155 0.000000363 0.000000571 39 1 -0.000000414 0.000000903 0.000000435 40 1 0.000000053 0.000000150 0.000000577 41 1 -0.000000524 0.000001256 0.000000755 42 1 0.000000599 -0.000000387 0.000001129 43 1 0.000000400 -0.000001221 -0.000000864 44 1 0.000000143 0.000000559 0.000001676 45 1 0.000000306 -0.000000987 -0.000001164 46 1 -0.000000211 0.000000156 -0.000000461 47 1 0.000000220 -0.000000870 -0.000001252 48 1 -0.000000304 0.000000292 -0.000000598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001782 RMS 0.000000593 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 0.000000048 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= -5.46D-12 DEPred=-1.17D-11 R= 4.67D-01 Trust test= 4.67D-01 RLast= 8.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-3.23213899D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664430D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 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2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.853130D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748932 -1.664383 2.622769 2 9 0 -3.555853 -0.969133 1.768335 3 9 0 -6.961809 -0.892988 -1.449291 4 8 0 -0.770954 0.251602 -1.224661 5 7 0 -2.109167 1.983784 0.749150 6 7 0 1.548945 -1.080071 0.259549 7 7 0 -1.832925 2.689722 -0.368485 8 7 0 -3.694826 3.487527 0.625657 9 7 0 8.590538 0.979977 -1.725811 10 6 0 -1.492861 -0.226079 -0.115076 11 6 0 -0.877927 -1.596624 0.293740 12 6 0 -1.355131 0.789132 1.047532 13 6 0 -2.971500 -0.419446 -0.464914 14 6 0 -0.803464 -2.546274 -0.903099 15 6 0 0.481908 -1.425980 0.908978 16 6 0 -3.932427 -0.776908 0.480843 17 6 0 -3.422346 -0.231623 -1.772449 18 6 0 2.645811 -0.977204 1.082636 19 6 0 -5.275401 -0.941798 0.182404 20 6 0 -4.759809 -0.387369 -2.124197 21 6 0 -3.227293 2.461603 1.316816 22 6 0 2.399120 -1.256201 2.404361 23 6 0 -5.667102 -0.739846 -1.134734 24 6 0 3.931036 -0.573822 0.499592 25 6 0 -2.812055 3.580254 -0.395604 26 6 0 5.129828 -0.655456 1.223760 27 6 0 3.964131 -0.089748 -0.816949 28 6 0 6.329468 -0.255662 0.656734 29 6 0 5.158995 0.311267 -1.394570 30 6 0 6.349586 0.232037 -0.658459 31 6 0 7.584887 0.644207 -1.247516 32 1 0 -1.542631 -2.019847 1.054481 33 1 0 -0.300454 1.052198 1.158493 34 1 0 -1.726036 0.385126 1.988283 35 1 0 -0.126060 -2.143088 -1.657140 36 1 0 -1.792343 -2.676698 -1.350656 37 1 0 -0.432888 -3.524749 -0.586518 38 1 0 -0.969629 1.204771 -1.298559 39 1 0 -2.689632 0.037799 -2.525142 40 1 0 -5.988798 -1.215303 0.951087 41 1 0 -5.101274 -0.239680 -3.142959 42 1 0 -3.649767 2.040194 2.217964 43 1 0 3.081133 -1.233106 3.242842 44 1 0 -2.880771 4.322625 -1.178465 45 1 0 5.131362 -1.046991 2.236289 46 1 0 3.035153 -0.032133 -1.374387 47 1 0 7.254501 -0.322850 1.220372 48 1 0 5.179391 0.688057 -2.412250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443490 0.000000 3 F 8.753985 4.686091 0.000000 4 O 4.558921 4.266601 6.299781 0.000000 5 N 4.998830 3.442580 6.054510 2.947406 0.000000 6 N 2.562469 5.324257 8.682631 3.059111 4.796739 7 N 5.879780 4.574025 6.348969 2.793787 1.350469 8 N 7.090671 4.602917 5.845297 4.737500 2.188791 9 N 9.348452 12.788389 15.667162 9.403149 11.027998 10 C 3.819705 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367644 2.394353 3.813485 12 C 3.595579 2.907616 6.363843 2.406878 1.443882 13 C 4.992522 2.372978 4.137125 2.422793 2.827204 14 C 3.952140 4.147238 6.399758 2.816482 4.995620 15 C 1.750776 4.153399 7.826522 2.989374 4.285523 16 C 5.224039 1.355136 3.593890 3.736507 3.319289 17 C 6.226580 3.619240 3.615195 2.750175 3.604293 18 C 2.538183 6.239462 9.936001 4.302077 5.611460 19 C 6.539886 2.339395 2.347080 4.867657 4.348019 20 C 7.383135 4.115794 2.357955 4.138649 4.572132 21 C 5.877044 3.475884 5.731600 4.168550 1.341924 22 C 1.713894 5.995719 10.129637 5.049023 5.793261 23 C 7.492603 3.596909 1.341143 4.996331 4.860666 24 C 3.977812 7.603913 11.070416 5.075735 6.564121 25 C 7.021212 5.092425 6.191980 3.991661 2.086440 26 C 4.708228 8.708388 12.385852 6.452654 7.719709 27 C 4.964739 8.000449 10.973661 4.764848 6.605843 28 C 6.082118 9.973178 13.472178 7.362944 8.731221 29 C 6.284175 9.359058 12.180605 5.932683 7.760093 30 C 6.762410 10.268879 13.382240 7.143043 8.752171 31 C 8.187733 11.653940 14.629083 8.365090 9.987784 32 H 2.799490 2.380473 6.075046 3.308996 4.055028 33 H 3.259621 3.880118 7.413363 2.557683 2.075297 34 H 3.275442 2.287056 6.392481 3.354552 2.058628 35 H 4.394586 4.987537 6.952224 2.517432 5.172429 36 H 4.823999 3.969112 5.469436 3.103877 5.121489 37 H 3.893223 4.672196 7.092063 3.844781 5.910825 38 H 5.153863 4.562921 6.350554 0.976454 2.469518 39 H 6.420447 4.494241 4.502813 2.327722 3.852894 40 H 6.956522 2.578316 2.610068 5.840513 5.032541 41 H 8.336565 5.200119 2.599406 4.761607 5.389342 42 H 5.765094 3.044181 5.746472 4.830972 2.129329 43 H 2.451459 6.803929 11.090198 6.082887 6.595915 44 H 7.966705 6.094429 6.628034 4.585487 3.127499 45 H 4.442547 8.700158 12.643259 6.964327 7.988895 46 H 4.885519 7.361796 10.034239 3.819604 5.919237 47 H 6.788877 10.843510 14.476037 8.409287 9.655097 48 H 7.107345 9.824870 12.281521 6.083376 8.049624 6 7 8 9 10 6 N 0.000000 7 N 5.103216 0.000000 8 N 6.963772 2.256432 0.000000 9 N 7.600623 10.649607 12.757247 0.000000 10 C 3.181546 2.946482 4.380434 10.282216 0.000000 11 C 2.481473 4.441095 5.821827 10.018447 1.556813 12 C 3.542386 2.417774 3.596315 10.326867 1.549607 13 C 4.625549 3.312488 4.120313 11.714477 1.531716 14 C 3.005883 5.362953 6.863222 10.067700 2.545497 15 C 1.296140 4.891765 6.455070 8.858929 2.527481 16 C 5.494208 4.140868 4.273503 12.836690 2.570995 17 C 5.437152 3.609935 4.433647 12.073919 2.543586 18 C 1.375198 5.967510 7.768290 6.859861 4.373478 19 C 6.826184 5.034090 4.723728 14.127943 3.861135 20 C 6.779562 4.595396 4.869364 13.426098 3.838689 21 C 6.039348 2.199213 1.322424 12.292840 3.504598 22 C 2.313879 6.416322 7.924829 7.771259 4.749340 23 C 7.357386 5.200960 4.985933 14.373151 4.327580 24 C 2.447093 6.680384 8.640846 5.392371 5.469680 25 C 6.416088 1.323813 1.353091 11.770727 4.038211 26 C 3.732657 7.887039 9.767116 4.832299 6.770293 27 C 2.823599 6.444566 8.575408 4.834664 5.503633 28 C 4.867320 8.737907 10.700415 3.509381 7.860369 29 C 4.207658 7.456329 9.620815 3.511749 6.795074 30 C 5.060683 8.548555 10.636606 2.592396 7.874587 31 C 6.455770 9.677397 11.782409 1.163117 9.189414 32 H 3.327603 4.928402 5.928491 10.927492 2.141949 33 H 2.962254 2.713229 4.211472 9.347414 2.162824 34 H 3.982565 3.298021 3.918900 10.980894 2.202740 35 H 2.758504 5.284891 7.046352 9.259445 2.814432 36 H 4.038092 5.455710 6.747067 11.014364 2.760775 37 H 3.258825 6.373954 7.828258 10.149520 3.496716 38 H 3.740511 1.953304 4.042311 9.572349 1.929180 39 H 5.193234 3.523892 4.778972 11.347636 2.703759 40 H 7.570607 5.853356 5.242597 14.984728 4.725327 41 H 7.517229 5.192419 5.483852 13.818885 4.710510 42 H 6.371660 3.226844 2.152265 12.903584 3.902732 43 H 3.357239 7.251084 8.663005 7.742014 5.762911 44 H 7.132979 2.102480 2.148239 11.960928 4.873171 45 H 4.091736 8.321608 10.052740 5.636731 7.076944 46 H 2.444736 5.667320 7.853712 5.657752 4.703870 47 H 5.835232 9.704708 11.608635 3.487455 8.849245 48 H 4.841996 7.573389 9.788649 3.491752 7.115589 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068515 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482293 17 C 3.550554 3.642473 1.395775 3.601656 4.884643 18 C 3.663710 4.373639 5.853221 4.278157 2.216762 19 C 4.447356 4.371852 2.449455 4.873488 5.823140 20 C 4.730510 4.799568 2.439733 4.669542 6.144466 21 C 4.799522 2.524810 3.397122 5.990142 5.388674 22 C 3.912754 4.485395 6.146256 4.781227 2.437355 23 C 5.070582 5.068841 2.795994 5.193440 6.515970 24 C 4.920836 5.486479 6.971307 5.317293 3.576347 25 C 5.569212 3.463471 4.003477 6.467329 6.133067 26 C 6.151736 6.646246 8.278820 6.580478 4.721860 27 C 5.191323 5.704671 6.952382 5.363946 4.109771 28 C 7.340060 7.765139 9.369788 7.652366 5.968855 29 C 6.552470 6.973239 8.216031 6.630084 5.495407 30 C 7.515825 7.910969 9.345831 7.677564 6.295675 31 C 8.889096 9.231044 10.638663 8.981216 7.706390 32 H 1.095297 2.815239 2.628976 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177582 2.610693 34 H 2.741914 1.088946 2.866478 4.219519 3.052871 35 H 2.160986 4.174180 3.533960 1.090877 2.732916 36 H 2.169506 4.237268 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709342 3.775492 3.728408 39 H 3.728232 3.887081 2.129099 3.586933 4.898418 40 H 5.167060 5.049548 3.426738 5.665437 6.474272 41 H 5.611494 5.714215 3.426394 5.367357 6.999816 42 H 4.961066 2.863638 3.702392 6.235236 5.549644 43 H 4.950101 5.346894 7.144499 5.831238 3.498585 44 H 6.419990 4.446145 4.796313 7.181421 6.979362 45 H 6.339333 6.845369 8.564268 6.879373 4.850032 46 H 4.532381 5.080823 6.087450 4.612809 3.698057 47 H 8.283570 8.682865 10.364393 8.624590 6.868907 48 H 7.016641 7.394612 8.453149 6.966563 6.129115 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608744 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418189 4.103056 6.809816 4.130953 4.722903 22 C 6.634616 7.237746 1.373191 7.995888 8.515455 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866108 7.703993 1.467808 9.219247 9.080189 25 C 4.583476 4.098605 7.262501 5.181807 4.745926 26 C 9.093468 9.071747 2.508741 10.461129 10.444406 27 C 8.031942 7.449373 2.476685 9.332399 8.826359 28 C 10.276630 10.049845 3.777743 11.634808 11.433416 29 C 9.346403 8.606796 3.756700 10.627025 9.970112 30 C 10.394026 9.846147 4.267508 11.714319 11.222777 31 C 11.732660 11.054493 5.696758 13.036376 12.418706 32 H 2.754104 3.837006 4.316358 3.981995 4.808245 33 H 4.122629 4.470439 3.578366 5.447832 5.721386 34 H 2.913908 4.171445 4.667889 4.197609 5.168464 35 H 4.574478 3.812151 4.068037 5.598458 4.977180 36 H 3.397580 2.968705 5.339139 4.182326 3.826911 37 H 4.575660 4.603040 4.330641 5.541914 5.561462 38 H 3.983904 2.881600 4.847939 5.033953 4.193096 39 H 3.353242 1.084438 6.520218 3.869964 2.151083 40 H 2.154526 3.869361 8.638893 1.083796 3.413687 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321678 4.597420 7.073045 3.959604 5.097021 43 H 7.551608 8.273534 2.218441 8.904090 9.539432 44 H 5.464843 4.624640 7.983976 5.941411 5.158414 45 H 9.236168 9.481599 2.741122 10.608027 10.829783 46 H 7.248706 6.472832 2.661148 8.503906 7.838995 47 H 11.220536 11.088750 4.656949 12.588047 12.471326 48 H 9.671677 8.674390 4.626699 10.894556 10.001361 21 22 23 24 25 21 C 0.000000 22 C 6.830911 0.000000 23 C 4.712965 8.823591 0.000000 24 C 7.818142 2.537824 9.737703 0.000000 25 C 2.087147 7.641168 5.230762 7.970384 0.000000 26 C 8.919989 3.035042 11.051847 1.402920 9.145332 27 C 7.923316 3.766525 9.658379 1.403105 7.717717 28 C 9.957456 4.416210 12.139254 2.424540 9.969409 29 C 9.072232 4.950327 10.880108 2.424689 8.673054 30 C 10.029422 5.215544 12.065330 2.799978 9.757834 31 C 11.259750 6.621173 13.324547 4.229256 10.837091 32 H 4.794821 4.235886 4.841728 5.688578 5.922443 33 H 3.252365 3.764119 6.105016 4.580786 3.887728 34 H 2.648849 4.459146 5.152747 5.927752 4.131731 35 H 6.298034 4.864041 5.739786 4.855319 6.446913 36 H 5.964614 5.803992 4.337255 6.372015 6.411037 37 H 6.875158 4.702333 5.954261 5.378795 7.495196 38 H 3.676528 5.578214 5.086710 5.514822 3.138915 39 H 4.574336 7.202071 3.376877 7.304543 4.135083 40 H 4.612950 8.512981 2.163376 9.950802 5.907846 41 H 5.540607 9.384135 2.145529 9.744869 5.232627 42 H 1.080805 6.891299 4.799880 8.200882 3.147107 43 H 7.560205 1.081076 9.794800 2.946592 8.434240 44 H 3.132077 8.475682 5.778768 8.555220 1.081067 45 H 9.111684 2.745389 11.316579 2.163512 9.562225 46 H 7.258067 4.022663 8.734274 2.146586 6.942421 47 H 10.845759 5.084064 13.141090 3.409975 10.917013 48 H 9.366096 5.891501 11.014417 3.410213 8.734695 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812630 6.127966 8.077159 7.506246 8.384047 33 H 5.692829 4.836641 6.776291 6.072289 6.942407 34 H 6.976401 6.361826 8.189919 7.671558 8.499667 35 H 6.175516 4.653149 7.112681 5.833062 6.969403 36 H 7.656990 6.333573 8.709469 7.566437 8.673574 37 H 6.515655 5.584452 7.613282 6.829138 7.753746 38 H 6.857545 5.123448 7.696288 6.194159 7.411265 39 H 8.699358 6.870717 9.568418 7.934351 9.231993 40 H 11.136051 10.171216 12.359095 11.493729 12.526817 41 H 11.131782 9.360255 12.045737 10.422742 11.726784 42 H 9.237763 8.468695 10.358259 9.676460 10.560791 43 H 2.933858 4.309159 4.265563 5.311137 5.296185 44 H 9.732506 8.151835 10.447831 8.987521 10.109541 45 H 1.085595 3.406025 2.134633 3.876695 3.391098 46 H 3.395079 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254328 3.315311 0.000000 34 H 9.860568 2.586410 1.779276 0.000000 35 H 8.209477 3.061822 4.262400 4.716025 0.000000 36 H 9.948442 2.505693 4.735634 4.530748 1.776280 37 H 9.061006 2.487798 4.900107 4.856846 1.774644 38 H 8.573015 4.032777 2.551113 3.470922 3.471073 39 H 10.371393 4.285234 4.506256 4.628192 3.475859 40 H 13.875754 4.519556 6.127140 4.669935 6.483466 41 H 12.857397 5.783722 6.574140 6.173513 5.530224 42 H 11.839586 4.719921 3.649180 2.548087 6.703193 43 H 6.631095 5.175623 4.582822 5.225080 5.926549 44 H 11.093491 6.855919 4.776515 5.183204 7.044360 45 H 4.584412 6.847284 5.922235 7.009734 6.633303 46 H 4.601479 5.550362 4.326376 5.843849 3.811739 47 H 2.671109 8.960851 7.679318 9.041071 8.128101 48 H 2.673002 8.033465 6.550687 8.193984 6.060808 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812842 0.000000 39 H 3.090799 4.641433 2.413450 0.000000 40 H 5.004391 6.210145 6.009136 4.953679 0.000000 41 H 4.483351 6.254670 4.749604 2.504937 4.301250 42 H 6.199528 7.012989 4.499667 5.237223 4.204082 43 H 6.850909 5.680138 6.555627 8.257516 9.355004 44 H 7.085538 8.241590 3.658948 4.495532 6.698020 45 H 7.966166 6.713300 7.401870 9.220409 11.195446 46 H 5.504453 4.984618 4.192131 5.839717 9.393584 47 H 9.695162 8.521324 8.735843 10.632249 13.276067 48 H 7.813682 7.251118 6.270387 7.896652 11.817921 41 42 43 44 45 41 H 0.000000 42 H 6.003682 0.000000 43 H 10.426751 7.554461 0.000000 44 H 5.441001 4.163721 9.271375 0.000000 45 H 11.588568 9.308022 2.291555 10.231696 0.000000 46 H 8.329008 7.866873 4.771085 7.348501 4.296628 47 H 13.103845 11.201885 4.726093 11.404324 2.462558 48 H 10.348271 10.060875 6.330372 8.927403 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864663 0.0631279 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3650194758 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3106755425 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3298. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3490 797. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3298. Iteration 1 A^-1*A deviation from orthogonality is 4.54D-15 for 1332 231. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000356 -0.000001162 -0.000000598 2 9 0.000000196 -0.000000277 0.000000396 3 9 -0.000000372 0.000000892 0.000000859 4 8 -0.000000273 0.000000358 0.000000152 5 7 0.000000275 -0.000000202 0.000000867 6 7 -0.000000044 -0.000000423 -0.000000457 7 7 0.000000203 0.000000281 0.000001281 8 7 0.000000546 0.000000356 0.000001543 9 7 -0.000000325 -0.000000163 -0.000001024 10 6 -0.000000071 0.000000094 0.000000368 11 6 0.000000001 0.000000006 -0.000000338 12 6 0.000000277 -0.000000159 0.000000397 13 6 -0.000000029 0.000000368 0.000000228 14 6 -0.000000336 0.000000294 -0.000000543 15 6 0.000000090 0.000000007 -0.000000513 16 6 0.000000129 0.000000118 0.000000459 17 6 -0.000000281 0.000000755 0.000000512 18 6 0.000000069 -0.000000619 -0.000000723 19 6 -0.000000197 0.000000309 0.000000509 20 6 -0.000000426 0.000000916 0.000000687 21 6 0.000000526 -0.000000218 0.000001117 22 6 0.000000256 -0.000000639 -0.000000704 23 6 -0.000000025 0.000000755 0.000000732 24 6 0.000000028 -0.000000496 -0.000000789 25 6 -0.000000090 0.000000143 0.000001482 26 6 0.000000331 -0.000000684 -0.000001037 27 6 -0.000000161 -0.000000019 -0.000000719 28 6 0.000000021 -0.000000676 -0.000001126 29 6 -0.000000150 0.000000028 -0.000000676 30 6 -0.000000088 -0.000000308 -0.000000854 31 6 -0.000000002 -0.000000137 -0.000001121 32 1 0.000000059 -0.000000253 -0.000000293 33 1 0.000000238 -0.000000290 0.000000378 34 1 0.000000317 -0.000000478 0.000000398 35 1 -0.000000390 0.000000487 -0.000000588 36 1 -0.000000401 0.000000504 -0.000000460 37 1 -0.000000330 0.000000182 -0.000000955 38 1 -0.000000085 0.000000486 0.000000461 39 1 -0.000000371 0.000000914 0.000000480 40 1 0.000000101 0.000000130 0.000000679 41 1 -0.000000504 0.000001255 0.000000789 42 1 0.000000440 -0.000000406 0.000001261 43 1 0.000000480 -0.000001113 -0.000000817 44 1 0.000000119 0.000000509 0.000001780 45 1 0.000000295 -0.000001050 -0.000001079 46 1 -0.000000213 0.000000179 -0.000000501 47 1 0.000000160 -0.000000891 -0.000001252 48 1 -0.000000348 0.000000336 -0.000000648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001780 RMS 0.000000594 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 0.000000050 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= -2.27D-11 DEPred=-9.85D-12 R= 2.31D+00 Trust test= 2.31D+00 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-4.62641640D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664419D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001969 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 -0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 -0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 -0.00000 0.00000 0.00000 0.00000 2.09060 A4 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 -0.00000 0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 -0.00000 0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 -0.00000 0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 -0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 0.00000 0.00000 -0.00000 -0.00000 1.91038 A20 1.88471 -0.00000 0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00688 D85 0.00364 0.00000 0.00000 0.00001 0.00001 0.00364 D86 -3.12485 0.00000 0.00000 0.00001 0.00001 -3.12485 D87 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D88 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D89 -2.95862 0.00000 0.00000 0.00003 0.00003 -2.95860 D90 0.18578 0.00000 0.00000 0.00003 0.00003 0.18580 D91 0.19998 0.00000 0.00000 0.00003 0.00003 0.20001 D92 -2.93881 0.00000 0.00000 0.00003 0.00003 -2.93877 D93 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D94 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D95 -0.00239 -0.00000 0.00000 0.00000 0.00000 -0.00239 D96 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D98 -0.00291 -0.00000 0.00000 -0.00000 -0.00000 -0.00291 D99 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D100 3.13945 0.00000 0.00000 0.00000 0.00000 3.13945 D101 -3.12983 0.00000 0.00000 0.00000 0.00000 -3.12983 D102 0.02595 0.00000 0.00000 0.00000 0.00000 0.02596 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D104 -3.11844 0.00000 0.00000 0.00000 0.00000 -3.11844 D105 3.13140 -0.00000 0.00000 -0.00000 -0.00000 3.13140 D106 -0.00692 -0.00000 0.00000 -0.00000 -0.00000 -0.00692 D107 -0.00746 -0.00000 0.00000 -0.00000 -0.00000 -0.00746 D108 3.13740 0.00000 0.00000 -0.00000 -0.00000 3.13740 D109 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13922 D111 3.12324 0.00000 0.00000 -0.00000 -0.00000 3.12324 D112 -0.01164 -0.00000 0.00000 -0.00000 -0.00000 -0.01164 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13818 D115 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00008 D117 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D118 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D119 3.13304 0.00000 0.00000 -0.00000 -0.00000 3.13304 D120 -0.00560 -0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.141618D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748935 -1.664396 2.622771 2 9 0 -3.555855 -0.969133 1.768338 3 9 0 -6.961812 -0.892985 -1.449287 4 8 0 -0.770955 0.251588 -1.224664 5 7 0 -2.109161 1.983784 0.749138 6 7 0 1.548944 -1.080079 0.259551 7 7 0 -1.832914 2.689715 -0.368500 8 7 0 -3.694803 3.487544 0.625644 9 7 0 8.590527 0.980007 -1.725804 10 6 0 -1.492861 -0.226087 -0.115076 11 6 0 -0.877929 -1.596630 0.293746 12 6 0 -1.355130 0.789130 1.047527 13 6 0 -2.971501 -0.419452 -0.464913 14 6 0 -0.803468 -2.546285 -0.903090 15 6 0 0.481907 -1.425987 0.908982 16 6 0 -3.932428 -0.776909 0.480846 17 6 0 -3.422347 -0.231630 -1.772448 18 6 0 2.645810 -0.977210 1.082637 19 6 0 -5.275404 -0.941796 0.182408 20 6 0 -4.759811 -0.387374 -2.124195 21 6 0 -3.227279 2.461618 1.316805 22 6 0 2.399120 -1.256204 2.404363 23 6 0 -5.667104 -0.739846 -1.134731 24 6 0 3.931033 -0.573824 0.499593 25 6 0 -2.812037 3.580256 -0.395622 26 6 0 5.129831 -0.655484 1.223749 27 6 0 3.964121 -0.089716 -0.816937 28 6 0 6.329468 -0.255683 0.656725 29 6 0 5.158984 0.311306 -1.394555 30 6 0 6.349579 0.232050 -0.658455 31 6 0 7.584878 0.644229 -1.247511 32 1 0 -1.542632 -2.019851 1.054489 33 1 0 -0.300452 1.052193 1.158490 34 1 0 -1.726040 0.385129 1.988279 35 1 0 -0.126065 -2.143102 -1.657133 36 1 0 -1.792348 -2.676709 -1.350645 37 1 0 -0.432893 -3.524759 -0.586506 38 1 0 -0.969626 1.204757 -1.298566 39 1 0 -2.689632 0.037788 -2.525141 40 1 0 -5.988800 -1.215298 0.951092 41 1 0 -5.101276 -0.239685 -3.142957 42 1 0 -3.649755 2.040218 2.217957 43 1 0 3.081135 -1.233103 3.242843 44 1 0 -2.880748 4.322623 -1.178486 45 1 0 5.131369 -1.047048 2.236267 46 1 0 3.035140 -0.032081 -1.374367 47 1 0 7.254505 -0.322892 1.220353 48 1 0 5.179374 0.688123 -2.412226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443497 0.000000 3 F 8.753991 4.686091 0.000000 4 O 4.558927 4.266602 6.299779 0.000000 5 N 4.998843 3.442588 6.054510 2.947405 0.000000 6 N 2.562469 5.324258 8.682632 3.059111 4.796736 7 N 5.879790 4.574032 6.348971 2.793785 1.350469 8 N 7.090684 4.602936 5.845316 4.737504 2.188791 9 N 9.348451 12.788385 15.667157 9.403142 11.027975 10 C 3.819711 2.890555 5.668712 1.407305 2.451574 11 C 2.841767 3.120812 6.367646 2.394352 3.813487 12 C 3.595591 2.907619 6.363841 2.406879 1.443882 13 C 4.992527 2.372979 4.137125 2.422792 2.827206 14 C 3.952137 4.147237 6.399760 2.816480 4.995620 15 C 1.750776 4.153400 7.826524 2.989375 4.285524 16 C 5.224045 1.355136 3.593891 3.736507 3.319294 17 C 6.226585 3.619240 3.615195 2.750172 3.604291 18 C 2.538183 6.239464 9.936002 4.302076 5.611457 19 C 6.539892 2.339395 2.347080 4.867656 4.348022 20 C 7.383140 4.115795 2.357955 4.138647 4.572130 21 C 5.877058 3.475902 5.731611 4.168553 1.341924 22 C 1.713894 5.995721 10.129640 5.049024 5.793262 23 C 7.492608 3.596909 1.341144 4.996329 4.860666 24 C 3.977811 7.603913 11.070414 5.075732 6.564113 25 C 7.021224 5.092438 6.191989 3.991661 2.086440 26 C 4.708228 8.708392 12.385853 6.452656 7.719714 27 C 4.964739 8.000442 10.973656 4.764837 6.605812 28 C 6.082118 9.973180 13.472177 7.362944 8.731220 29 C 6.284174 9.359051 12.180599 5.932672 7.760060 30 C 6.762409 10.268876 13.382237 7.143037 8.752153 31 C 8.187732 11.653936 14.629078 8.365084 9.987763 32 H 2.799489 2.380474 6.075050 3.308997 4.055032 33 H 3.259630 3.880119 7.413362 2.557688 2.075297 34 H 3.275460 2.287056 6.392475 3.354552 2.058627 35 H 4.394584 4.987536 6.952225 2.517429 5.172427 36 H 4.823996 3.969110 5.469439 3.103874 5.121490 37 H 3.893216 4.672196 7.092067 3.844779 5.910826 38 H 5.153870 4.562925 6.350553 0.976455 2.469517 39 H 6.420450 4.494241 4.502813 2.327718 3.852889 40 H 6.956527 2.578315 2.610069 5.840512 5.032545 41 H 8.336569 5.200119 2.599406 4.761604 5.389339 42 H 5.765112 3.044202 5.746485 4.830976 2.129330 43 H 2.451460 6.803931 11.090200 6.082887 6.595915 44 H 7.966715 6.094442 6.628045 4.585487 3.127499 45 H 4.442547 8.700166 12.643261 6.964332 7.988915 46 H 4.885519 7.361785 10.034232 3.819586 5.919190 47 H 6.788877 10.843515 14.476037 8.409289 9.655104 48 H 7.107344 9.824859 12.281513 6.083361 8.049578 6 7 8 9 10 6 N 0.000000 7 N 5.103210 0.000000 8 N 6.963769 2.256432 0.000000 9 N 7.600624 10.649577 12.757209 0.000000 10 C 3.181545 2.946482 4.380441 10.282209 0.000000 11 C 2.481472 4.441095 5.821835 10.018448 1.556813 12 C 3.542385 2.417774 3.596316 10.326853 1.549607 13 C 4.625548 3.312491 4.120327 11.714471 1.531715 14 C 3.005884 5.362951 6.863231 10.067708 2.545496 15 C 1.296140 4.891764 6.455073 8.858929 2.527482 16 C 5.494208 4.140873 4.273522 12.836685 2.570995 17 C 5.437151 3.609933 4.433659 12.073913 2.543585 18 C 1.375197 5.967504 7.768284 6.859861 4.373477 19 C 6.826184 5.034095 4.723750 14.127938 3.861135 20 C 6.779562 4.595395 4.869378 13.426092 3.838689 21 C 6.039347 2.199213 1.322424 12.292810 3.504603 22 C 2.313879 6.416320 7.924827 7.771257 4.749340 23 C 7.357386 5.200962 4.985952 14.373145 4.327580 24 C 2.447093 6.680371 8.640832 5.392371 5.469678 25 C 6.416083 1.323813 1.353091 11.770690 4.038214 26 C 3.732655 7.887042 9.767116 4.832299 6.770294 27 C 2.823602 6.444528 8.575369 4.834664 5.503623 28 C 4.867319 8.737902 10.700407 3.509382 7.860368 29 C 4.207661 7.456289 9.620770 3.511748 6.795064 30 C 5.060684 8.548531 10.636577 2.592396 7.874581 31 C 6.455771 9.677369 11.782375 1.163116 9.189408 32 H 3.327603 4.928405 5.928503 10.927492 2.141950 33 H 2.962253 2.713230 4.211469 9.347400 2.162824 34 H 3.982569 3.298021 3.918900 10.980886 2.202738 35 H 2.758505 5.284886 7.046356 9.259454 2.814431 36 H 4.038092 5.455709 6.747079 11.014373 2.760774 37 H 3.258827 6.373953 7.828267 10.149533 3.496716 38 H 3.740508 1.953302 4.042312 9.572334 1.929181 39 H 5.193232 3.523887 4.778978 11.347629 2.703758 40 H 7.570607 5.853361 5.242620 14.984722 4.725327 41 H 7.517229 5.192416 5.483863 13.818879 4.710510 42 H 6.371662 3.226844 2.152265 12.903558 3.902739 43 H 3.357239 7.251081 8.663000 7.742009 5.762911 44 H 7.132973 2.102480 2.148238 11.960885 4.873174 45 H 4.091732 8.321625 10.052758 5.636731 7.076950 46 H 2.444742 5.667264 7.853657 5.657752 4.703854 47 H 5.835230 9.704712 11.608637 3.487455 8.849247 48 H 4.841999 7.573333 9.788587 3.491752 7.115575 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529643 3.903106 3.068515 0.000000 15 C 1.502261 2.881084 3.850549 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482294 17 C 3.550556 3.642471 1.395775 3.601658 4.884644 18 C 3.663709 4.373638 5.853221 4.278158 2.216762 19 C 4.447357 4.371851 2.449456 4.873489 5.823141 20 C 4.730512 4.799566 2.439733 4.669544 6.144467 21 C 4.799529 2.524810 3.397132 5.990149 5.388678 22 C 3.912754 4.485398 6.146257 4.781227 2.437355 23 C 5.070584 5.068840 2.795994 5.193441 6.515972 24 C 4.920836 5.486474 6.971305 5.317296 3.576346 25 C 5.569215 3.463472 4.003485 6.467332 6.133068 26 C 6.151734 6.646253 8.278821 6.580472 4.721858 27 C 5.191325 5.704650 6.952374 5.363960 4.109773 28 C 7.340059 7.765141 9.369788 7.652363 5.968854 29 C 6.552473 6.973217 8.216023 6.630098 5.495409 30 C 7.515826 7.910958 9.345826 7.677571 6.295675 31 C 8.889096 9.231032 10.638657 8.981223 7.706391 32 H 1.095297 2.815241 2.628978 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177582 2.610693 34 H 2.741916 1.088946 2.866474 4.219519 3.052876 35 H 2.160986 4.174180 3.533959 1.090877 2.732916 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704278 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709343 3.775490 3.728408 39 H 3.728233 3.887077 2.129099 3.586935 4.898418 40 H 5.167061 5.049547 3.426738 5.665437 6.474273 41 H 5.611496 5.714212 3.426394 5.367360 6.999817 42 H 4.961076 2.863640 3.702404 6.235247 5.549651 43 H 4.950102 5.346895 7.144500 5.831239 3.498585 44 H 6.419993 4.446146 4.796321 7.181423 6.979361 45 H 6.339328 6.845387 8.564272 6.879358 4.850028 46 H 4.532386 5.080790 6.087438 4.612834 3.698060 47 H 8.283568 8.682873 10.364394 8.624583 6.868905 48 H 7.016645 7.394582 8.453137 6.966584 6.129117 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608744 6.747587 0.000000 19 C 1.385581 2.785609 7.972283 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418204 4.103062 6.809813 4.130968 4.722911 22 C 6.634618 7.237747 1.373191 7.995890 8.515456 23 C 2.370772 2.388284 8.606834 1.388908 1.387969 24 C 7.866106 7.703990 1.467808 9.219246 9.080187 25 C 4.583487 4.098610 7.262495 5.181819 4.745932 26 C 9.093470 9.071747 2.508740 10.461131 10.444406 27 C 8.031935 7.449366 2.476685 9.332393 8.826353 28 C 10.276630 10.049843 3.777743 11.634809 11.433414 29 C 9.346396 8.606789 3.756700 10.627018 9.970106 30 C 10.394022 9.846143 4.267507 11.714316 11.222773 31 C 11.732656 11.054488 5.696758 13.036372 12.418701 32 H 2.754106 3.837009 4.316357 3.981998 4.808249 33 H 4.122629 4.470439 3.578365 5.447832 5.721385 34 H 2.913904 4.171440 4.667893 4.197604 5.168458 35 H 4.574477 3.812151 4.068038 5.598458 4.977181 36 H 3.397579 2.968708 5.339139 4.182326 3.826914 37 H 4.575661 4.603042 4.330642 5.541917 5.561465 38 H 3.983906 2.881598 4.847936 5.033954 4.193094 39 H 3.353242 1.084438 6.520216 3.869965 2.151084 40 H 2.154525 3.869361 8.638893 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321696 4.597428 7.073045 3.959622 5.097030 43 H 7.551610 8.273534 2.218441 8.904092 9.539433 44 H 5.464855 4.624645 7.983968 5.941424 5.158421 45 H 9.236173 9.481601 2.741121 10.608031 10.829784 46 H 7.248696 6.472822 2.661148 8.503897 7.838987 47 H 11.220539 11.088749 4.656948 12.588050 12.471325 48 H 9.671666 8.674380 4.626699 10.894546 10.001352 21 22 23 24 25 21 C 0.000000 22 C 6.830912 0.000000 23 C 4.712976 8.823592 0.000000 24 C 7.818132 2.537824 9.737701 0.000000 25 C 2.087147 7.641166 5.230771 7.970369 0.000000 26 C 8.919993 3.035044 11.051848 1.402920 9.145333 27 C 7.923282 3.766523 9.658373 1.403105 7.717676 28 C 9.957452 4.416211 12.139253 2.424540 9.969402 29 C 9.072195 4.950325 10.880101 2.424688 8.673008 30 C 10.029399 5.215542 12.065326 2.799977 9.757806 31 C 11.259723 6.621172 13.324542 4.229256 10.837057 32 H 4.794831 4.235886 4.841732 5.688578 5.922449 33 H 3.252362 3.764119 6.105016 4.580781 3.887727 34 H 2.648849 4.459154 5.152741 5.927753 4.131731 35 H 6.298038 4.864041 5.739786 4.855321 6.446912 36 H 5.964623 5.803992 4.337257 6.372017 6.411041 37 H 6.875166 4.702333 5.954264 5.378799 7.495199 38 H 3.676529 5.578214 5.086710 5.514816 3.138914 39 H 4.574338 7.202071 3.376877 7.304539 4.135083 40 H 4.612966 8.512983 2.163377 9.950801 5.907859 41 H 5.540612 9.384136 2.145529 9.744866 5.232630 42 H 1.080805 6.891302 4.799893 8.200875 3.147107 43 H 7.560203 1.081076 9.794801 2.946591 8.434235 44 H 3.132076 8.475678 5.778779 8.555203 1.081067 45 H 9.111704 2.745393 11.316581 2.163512 9.562242 46 H 7.258019 4.022660 8.734266 2.146587 6.942362 47 H 10.845765 5.084065 13.141090 3.409975 10.917015 48 H 9.366044 5.891498 11.014408 3.410213 8.734631 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812628 6.127968 8.077157 7.506249 8.384047 33 H 5.692837 4.836616 6.776294 6.072265 6.942395 34 H 6.976413 6.361812 8.189926 7.671543 8.499663 35 H 6.175510 4.653165 7.112678 5.833078 6.969410 36 H 7.656984 6.333586 8.709466 7.566450 8.673580 37 H 6.515647 5.584474 7.613278 6.829160 7.753755 38 H 6.857547 5.123426 7.696286 6.194136 7.411253 39 H 8.699356 6.870710 9.568415 7.934343 9.231987 40 H 11.136053 10.171209 12.359095 11.493723 12.526814 41 H 11.131781 9.360250 12.045735 10.422736 11.726780 42 H 9.237769 8.468667 10.358258 9.676428 10.560772 43 H 2.933860 4.309154 4.265563 5.311131 5.296181 44 H 9.732505 8.151790 10.447821 8.987471 10.109508 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254315 3.315310 0.000000 34 H 9.860561 2.586413 1.779276 0.000000 35 H 8.209485 3.061821 4.262401 4.716026 0.000000 36 H 9.948449 2.505692 4.735634 4.530747 1.776280 37 H 9.061018 2.487798 4.900107 4.856848 1.774644 38 H 8.573001 4.032778 2.551117 3.470922 3.471070 39 H 10.371387 4.285236 4.506255 4.628187 3.475859 40 H 13.875750 4.519558 6.127139 4.669930 6.483465 41 H 12.857392 5.783726 6.574139 6.173507 5.530225 42 H 11.839563 4.719935 3.649177 2.548088 6.703200 43 H 6.631090 5.175624 4.582820 5.225087 5.926550 44 H 11.093452 6.855925 4.776515 5.183204 7.044358 45 H 4.584413 6.847279 5.922255 7.009756 6.633288 46 H 4.601479 5.550366 4.326337 5.843824 3.811768 47 H 2.671109 8.960849 7.679328 9.041084 8.128094 48 H 2.673002 8.033468 6.550654 8.193961 6.060832 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968042 4.812841 0.000000 39 H 3.090802 4.641435 2.413446 0.000000 40 H 5.004391 6.210147 6.009138 4.953679 0.000000 41 H 4.483355 6.254674 4.749602 2.504938 4.301251 42 H 6.199540 7.013002 4.499669 5.237227 4.204101 43 H 6.850910 5.680140 6.555625 8.257515 9.355007 44 H 7.085542 8.241592 3.658947 4.495533 6.698034 45 H 7.966153 6.713278 7.401879 9.220408 11.195451 46 H 5.504476 4.984654 4.192096 5.839706 9.393575 47 H 9.695155 8.521313 8.735846 10.632247 13.276070 48 H 7.813703 7.251150 6.270355 7.896641 11.817912 41 42 43 44 45 41 H 0.000000 42 H 6.003688 0.000000 43 H 10.426752 7.554462 0.000000 44 H 5.441006 4.163721 9.271369 0.000000 45 H 11.588567 9.308044 2.291565 10.231711 0.000000 46 H 8.329001 7.866831 4.771079 7.348438 4.296628 47 H 13.103844 11.201893 4.726094 11.404323 2.462558 48 H 10.348263 10.060829 6.330365 8.927333 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864654 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3646240844 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3102802139 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1298 813. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1332 231. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000231 -0.000000329 -0.000000526 2 9 0.000000275 -0.000000267 0.000000226 3 9 -0.000000202 0.000000907 0.000000910 4 8 -0.000000012 0.000000440 0.000000280 5 7 0.000000344 0.000000000 0.000000976 6 7 0.000000013 0.000000122 -0.000000597 7 7 0.000000006 0.000000074 0.000000841 8 7 0.000000136 -0.000000291 0.000001503 9 7 -0.000000123 -0.000000104 -0.000001131 10 6 0.000000002 0.000000167 0.000000021 11 6 -0.000000110 -0.000000075 -0.000000250 12 6 0.000000180 -0.000000279 0.000000517 13 6 -0.000000167 0.000000291 0.000000551 14 6 -0.000000304 0.000000299 -0.000000631 15 6 0.000000048 -0.000000763 -0.000000479 16 6 -0.000000047 0.000000143 0.000000398 17 6 -0.000000314 0.000000729 0.000000486 18 6 0.000000149 -0.000000360 -0.000000655 19 6 0.000000127 0.000000308 0.000000678 20 6 -0.000000305 0.000000958 0.000000664 21 6 0.000000317 -0.000000043 0.000001419 22 6 0.000000401 -0.000001224 -0.000000835 23 6 -0.000000423 0.000000678 0.000000699 24 6 0.000000032 -0.000000371 -0.000000771 25 6 0.000000519 0.000000611 0.000001696 26 6 -0.000000033 -0.000000779 -0.000000983 27 6 -0.000000123 -0.000000117 -0.000000541 28 6 0.000000172 -0.000000676 -0.000000902 29 6 -0.000000382 0.000000015 -0.000000860 30 6 -0.000000156 -0.000000288 -0.000000951 31 6 0.000000007 -0.000000153 -0.000001078 32 1 0.000000008 -0.000000148 -0.000000337 33 1 0.000000326 -0.000000362 0.000000359 34 1 0.000000406 -0.000000458 0.000000419 35 1 -0.000000421 0.000000465 -0.000000584 36 1 -0.000000399 0.000000500 -0.000000478 37 1 -0.000000338 0.000000191 -0.000000904 38 1 -0.000000140 0.000000390 0.000000583 39 1 -0.000000425 0.000000897 0.000000442 40 1 0.000000053 0.000000145 0.000000594 41 1 -0.000000523 0.000001257 0.000000757 42 1 0.000000576 -0.000000400 0.000001159 43 1 0.000000418 -0.000001236 -0.000000857 44 1 0.000000144 0.000000529 0.000001686 45 1 0.000000306 -0.000000987 -0.000001148 46 1 -0.000000202 0.000000151 -0.000000474 47 1 0.000000237 -0.000000856 -0.000001254 48 1 -0.000000286 0.000000299 -0.000000639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001696 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000066 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= 2.50D-11 DEPred=-1.14D-11 R=-2.19D+00 Trust test=-2.19D+00 RLast= 7.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-9.73262739D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664428D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002783 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 -0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 -0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59495 -0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 -0.00000 0.00000 -0.00000 -0.00000 1.86151 A3 2.09060 0.00000 0.00000 -0.00000 -0.00000 2.09060 A4 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 -0.00000 0.00000 -0.00000 -0.00000 2.26832 A6 1.95702 -0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 -0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 -0.00000 0.00000 -0.00000 -0.00000 1.90030 A11 1.93689 0.00000 0.00000 0.00000 0.00000 1.93689 A12 1.92264 -0.00000 0.00000 -0.00000 -0.00000 1.92264 A13 1.90726 -0.00000 0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.94453 -0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 -0.00000 0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 0.00000 0.00000 -0.00000 -0.00000 1.92505 A19 1.91038 -0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88470 0.00000 0.00000 0.00000 0.00000 1.88471 A21 1.91835 -0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A23 1.88349 0.00000 0.00000 0.00000 0.00000 1.88349 A24 1.89623 -0.00000 0.00000 -0.00000 -0.00000 1.89623 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90749 -0.00000 0.00000 -0.00000 -0.00000 1.90749 A27 2.14424 -0.00000 0.00000 -0.00000 -0.00000 2.14424 A28 2.10457 0.00000 0.00000 0.00000 0.00000 2.10457 A29 2.03435 -0.00000 0.00000 -0.00000 -0.00000 2.03435 A30 1.91942 0.00000 0.00000 0.00000 0.00000 1.91942 A31 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A32 1.92369 -0.00000 0.00000 -0.00000 -0.00000 1.92369 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A38 2.17768 0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04553 0.00000 0.00000 0.00000 0.00000 2.04553 A41 2.15577 0.00000 0.00000 0.00000 0.00000 2.15578 A42 2.13192 -0.00000 0.00000 0.00000 0.00000 2.13192 A43 2.05488 0.00000 0.00000 0.00000 0.00000 2.05488 A44 2.09637 -0.00000 0.00000 -0.00000 -0.00000 2.09637 A45 2.00160 0.00000 0.00000 -0.00000 -0.00000 2.00160 A46 2.07282 -0.00000 0.00000 -0.00000 -0.00000 2.07282 A47 2.20865 0.00000 0.00000 0.00000 0.00000 2.20865 A48 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 A49 2.11211 0.00000 0.00000 0.00000 0.00000 2.11211 A50 2.12194 -0.00000 0.00000 -0.00000 -0.00000 2.12194 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12322 0.00000 0.00000 -0.00000 -0.00000 2.12321 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 1.92807 -0.00000 0.00000 -0.00000 -0.00000 1.92807 A55 2.14073 -0.00000 0.00000 -0.00000 -0.00000 2.14072 A56 2.21437 0.00000 0.00000 0.00000 0.00000 2.21437 A57 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A58 2.11025 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.08999 A78 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A79 2.10278 0.00000 0.00000 0.00000 0.00000 2.10278 A80 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A81 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A82 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A83 2.09586 0.00000 0.00000 0.00000 0.00000 2.09586 A84 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 A85 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D1 0.00526 -0.00000 0.00000 -0.00001 -0.00001 0.00525 D2 -3.12107 -0.00000 0.00000 -0.00000 -0.00000 -3.12107 D3 -0.00478 0.00000 0.00000 0.00001 0.00001 -0.00477 D4 3.12494 0.00000 0.00000 0.00001 0.00001 3.12495 D5 -2.84355 0.00000 0.00000 -0.00000 -0.00000 -2.84355 D6 -0.75946 -0.00000 0.00000 -0.00000 -0.00000 -0.75946 D7 1.35325 0.00000 0.00000 -0.00000 -0.00000 1.35325 D8 3.00371 0.00000 0.00000 -0.00001 -0.00001 3.00371 D9 0.01494 0.00000 0.00000 0.00000 0.00000 0.01494 D10 -1.01660 -0.00000 0.00000 -0.00000 -0.00000 -1.01660 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0.00000 3.13304 D120 -0.00560 0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.365099D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748931 -1.664376 2.622769 2 9 0 -3.555853 -0.969137 1.768332 3 9 0 -6.961808 -0.892989 -1.449295 4 8 0 -0.770953 0.251608 -1.224658 5 7 0 -2.109170 1.983783 0.749156 6 7 0 1.548946 -1.080068 0.259548 7 7 0 -1.832928 2.689724 -0.368478 8 7 0 -3.694832 3.487522 0.625663 9 7 0 8.590541 0.979966 -1.725815 10 6 0 -1.492861 -0.226077 -0.115075 11 6 0 -0.877927 -1.596622 0.293739 12 6 0 -1.355133 0.789132 1.047535 13 6 0 -2.971500 -0.419444 -0.464915 14 6 0 -0.803463 -2.546271 -0.903102 15 6 0 0.481908 -1.425978 0.908977 16 6 0 -3.932427 -0.776909 0.480841 17 6 0 -3.422345 -0.231619 -1.772450 18 6 0 2.645812 -0.977201 1.082635 19 6 0 -5.275401 -0.941801 0.182401 20 6 0 -4.759808 -0.387366 -2.124199 21 6 0 -3.227298 2.461599 1.316820 22 6 0 2.399120 -1.256199 2.404360 23 6 0 -5.667101 -0.739846 -1.134737 24 6 0 3.931037 -0.573821 0.499592 25 6 0 -2.812059 3.580255 -0.395596 26 6 0 5.129827 -0.655443 1.223764 27 6 0 3.964135 -0.089762 -0.816955 28 6 0 6.329468 -0.255652 0.656737 29 6 0 5.158999 0.311250 -1.394577 30 6 0 6.349588 0.232032 -0.658461 31 6 0 7.584890 0.644198 -1.247520 32 1 0 -1.542630 -2.019846 1.054480 33 1 0 -0.300456 1.052199 1.158497 34 1 0 -1.726037 0.385123 1.988286 35 1 0 -0.126059 -2.143083 -1.657142 36 1 0 -1.792341 -2.676694 -1.350659 37 1 0 -0.432886 -3.524746 -0.586521 38 1 0 -0.969629 1.204776 -1.298554 39 1 0 -2.689631 0.037805 -2.525142 40 1 0 -5.988798 -1.215308 0.951083 41 1 0 -5.101273 -0.239675 -3.142960 42 1 0 -3.649773 2.040186 2.217967 43 1 0 3.081133 -1.233106 3.242841 44 1 0 -2.880776 4.322627 -1.178455 45 1 0 5.131359 -1.046966 2.236298 46 1 0 3.035158 -0.032156 -1.374396 47 1 0 7.254499 -0.322831 1.220378 48 1 0 5.179397 0.688028 -2.412261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443488 0.000000 3 F 8.753984 4.686091 0.000000 4 O 4.558918 4.266600 6.299782 0.000000 5 N 4.998823 3.442579 6.054511 2.947405 0.000000 6 N 2.562469 5.324257 8.682631 3.059110 4.796740 7 N 5.879774 4.574024 6.348969 2.793787 1.350469 8 N 7.090664 4.602915 5.845294 4.737499 2.188791 9 N 9.348453 12.788392 15.667163 9.403150 11.028008 10 C 3.819702 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120810 6.367643 2.394353 3.813485 12 C 3.595573 2.907616 6.363843 2.406878 1.443882 13 C 4.992520 2.372978 4.137125 2.422794 2.827204 14 C 3.952142 4.147236 6.399756 2.816483 4.995620 15 C 1.750776 4.153398 7.826521 2.989373 4.285522 16 C 5.224038 1.355136 3.593890 3.736508 3.319289 17 C 6.226579 3.619240 3.615195 2.750176 3.604293 18 C 2.538183 6.239463 9.936001 4.302075 5.611460 19 C 6.539884 2.339395 2.347080 4.867658 4.348019 20 C 7.383134 4.115794 2.357955 4.138651 4.572133 21 C 5.877038 3.475883 5.731598 4.168549 1.341924 22 C 1.713894 5.995719 10.129637 5.049021 5.793260 23 C 7.492602 3.596909 1.341143 4.996332 4.860667 24 C 3.977812 7.603914 11.070416 5.075734 6.564124 25 C 7.021206 5.092424 6.191980 3.991661 2.086440 26 C 4.708228 8.708387 12.385851 6.452652 7.719705 27 C 4.964740 8.000452 10.973662 4.764851 6.605855 28 C 6.082119 9.973178 13.472178 7.362942 8.731221 29 C 6.284175 9.359062 12.180605 5.932685 7.760106 30 C 6.762410 10.268881 13.382240 7.143043 8.752178 31 C 8.187734 11.653943 14.629083 8.365092 9.987793 32 H 2.799490 2.380471 6.075046 3.308996 4.055026 33 H 3.259614 3.880118 7.413363 2.557682 2.075297 34 H 3.275436 2.287057 6.392482 3.354552 2.058628 35 H 4.394588 4.987536 6.952223 2.517434 5.172429 36 H 4.824001 3.969110 5.469435 3.103879 5.121489 37 H 3.893226 4.672194 7.092062 3.844782 5.910825 38 H 5.153858 4.562921 6.350555 0.976454 2.469518 39 H 6.420445 4.494241 4.502813 2.327724 3.852894 40 H 6.956521 2.578316 2.610068 5.840513 5.032541 41 H 8.336563 5.200119 2.599406 4.761609 5.389343 42 H 5.765088 3.044178 5.746469 4.830971 2.129329 43 H 2.451459 6.803929 11.090198 6.082885 6.595915 44 H 7.966698 6.094428 6.628034 4.585487 3.127499 45 H 4.442547 8.700156 12.643259 6.964323 7.988886 46 H 4.885520 7.361801 10.034240 3.819610 5.919256 47 H 6.788878 10.843509 14.476036 8.409284 9.655093 48 H 7.107345 9.824875 12.281522 6.083381 8.049643 6 7 8 9 10 6 N 0.000000 7 N 5.103217 0.000000 8 N 6.963773 2.256432 0.000000 9 N 7.600623 10.649617 12.757260 0.000000 10 C 3.181546 2.946482 4.380432 10.282219 0.000000 11 C 2.481473 4.441094 5.821825 10.018447 1.556813 12 C 3.542387 2.417774 3.596315 10.326874 1.549607 13 C 4.625549 3.312488 4.120310 11.714479 1.531716 14 C 3.005883 5.362953 6.863221 10.067697 2.545497 15 C 1.296140 4.891765 6.455069 8.858929 2.527481 16 C 5.494208 4.140868 4.273500 12.836692 2.570995 17 C 5.437152 3.609935 4.433644 12.073920 2.543586 18 C 1.375198 5.967510 7.768291 6.859862 4.373478 19 C 6.826183 5.034090 4.723725 14.127945 3.861135 20 C 6.779562 4.595396 4.869360 13.426099 3.838689 21 C 6.039349 2.199213 1.322424 12.292851 3.504597 22 C 2.313879 6.416320 7.924829 7.771260 4.749339 23 C 7.357385 5.200961 4.985929 14.373152 4.327580 24 C 2.447093 6.680386 8.640850 5.392372 5.469681 25 C 6.416089 1.323813 1.353091 11.770739 4.038210 26 C 3.732657 7.887036 9.767113 4.832300 6.770291 27 C 2.823598 6.444579 8.575423 4.834665 5.503637 28 C 4.867320 8.737906 10.700416 3.509382 7.860368 29 C 4.207657 7.456344 9.620832 3.511749 6.795078 30 C 5.060683 8.548562 10.636615 2.592397 7.874588 31 C 6.455771 9.677406 11.782421 1.163117 9.189417 32 H 3.327603 4.928401 5.928488 10.927492 2.141949 33 H 2.962255 2.713229 4.211473 9.347422 2.162823 34 H 3.982566 3.298021 3.918900 10.980900 2.202740 35 H 2.758504 5.284892 7.046351 9.259442 2.814433 36 H 4.038091 5.455710 6.747065 11.014361 2.760775 37 H 3.258825 6.373954 7.828255 10.149515 3.496716 38 H 3.740510 1.953304 4.042310 9.572353 1.929180 39 H 5.193234 3.523892 4.778969 11.347637 2.703759 40 H 7.570607 5.853356 5.242594 14.984730 4.725327 41 H 7.517229 5.192419 5.483848 13.818885 4.710510 42 H 6.371661 3.226844 2.152265 12.903595 3.902730 43 H 3.357239 7.251084 8.663006 7.742016 5.762910 44 H 7.132980 2.102480 2.148239 11.960940 4.873170 45 H 4.091738 8.321598 10.052730 5.636731 7.076942 46 H 2.444734 5.667341 7.853734 5.657753 4.703876 47 H 5.835233 9.704704 11.608632 3.487455 8.849243 48 H 4.841994 7.573410 9.788672 3.491753 7.115594 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068515 0.000000 15 C 1.502261 2.881081 3.850548 2.488145 0.000000 16 C 3.168108 3.068562 1.394853 3.851799 4.482293 17 C 3.550554 3.642474 1.395775 3.601656 4.884643 18 C 3.663710 4.373639 5.853221 4.278157 2.216762 19 C 4.447355 4.371852 2.449456 4.873487 5.823139 20 C 4.730510 4.799569 2.439733 4.669541 6.144466 21 C 4.799520 2.524810 3.397120 5.990141 5.388674 22 C 3.912754 4.485395 6.146256 4.781226 2.437354 23 C 5.070582 5.068842 2.795994 5.193439 6.515970 24 C 4.920836 5.486481 6.971307 5.317292 3.576347 25 C 5.569211 3.463471 4.003477 6.467329 6.133067 26 C 6.151737 6.646244 8.278819 6.580480 4.721860 27 C 5.191322 5.704681 6.952385 5.363939 4.109771 28 C 7.340061 7.765138 9.369788 7.652367 5.968856 29 C 6.552469 6.973248 8.216033 6.630077 5.495407 30 C 7.515825 7.910974 9.345832 7.677562 6.295675 31 C 8.889096 9.231050 10.638665 8.981213 7.706391 32 H 1.095297 2.815238 2.628976 2.157688 2.114854 33 H 2.845616 1.092639 3.454805 4.177582 2.610692 34 H 2.741914 1.088946 2.866478 4.219518 3.052870 35 H 2.160986 4.174181 3.533960 1.090877 2.732916 36 H 2.169506 4.237268 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012760 1.093144 2.734628 38 H 3.223606 2.413609 2.709342 3.775493 3.728407 39 H 3.728232 3.887081 2.129099 3.586934 4.898418 40 H 5.167059 5.049548 3.426738 5.665435 6.474271 41 H 5.611494 5.714216 3.426394 5.367357 6.999816 42 H 4.961064 2.863638 3.702390 6.235234 5.549643 43 H 4.950101 5.346894 7.144500 5.831238 3.498584 44 H 6.419990 4.446145 4.796312 7.181421 6.979361 45 H 6.339335 6.845362 8.564266 6.879379 4.850033 46 H 4.532379 5.080838 6.087454 4.612798 3.698056 47 H 8.283571 8.682862 10.364392 8.624593 6.868908 48 H 7.016640 7.394626 8.453152 6.966553 6.129115 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608744 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418187 4.103054 6.809817 4.130951 4.722901 22 C 6.634616 7.237746 1.373191 7.995888 8.515455 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866108 7.703993 1.467808 9.219247 9.080189 25 C 4.583475 4.098605 7.262502 5.181807 4.745926 26 C 9.093467 9.071746 2.508741 10.461129 10.444406 27 C 8.031944 7.449374 2.476685 9.332401 8.826360 28 C 10.276630 10.049845 3.777743 11.634808 11.433415 29 C 9.346406 8.606798 3.756700 10.627027 9.970113 30 C 10.394028 9.846148 4.267508 11.714321 11.222777 31 C 11.732663 11.054494 5.696758 13.036378 12.418706 32 H 2.754103 3.837006 4.316358 3.981995 4.808245 33 H 4.122629 4.470439 3.578367 5.447832 5.721386 34 H 2.913909 4.171446 4.667889 4.197610 5.168465 35 H 4.574477 3.812151 4.068037 5.598457 4.977179 36 H 3.397579 2.968706 5.339138 4.182324 3.826911 37 H 4.575659 4.603040 4.330640 5.541913 5.561462 38 H 3.983904 2.881601 4.847938 5.033954 4.193097 39 H 3.353242 1.084438 6.520218 3.869964 2.151083 40 H 2.154526 3.869361 8.638893 1.083796 3.413687 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321675 4.597417 7.073046 3.959601 5.097018 43 H 7.551609 8.273533 2.218441 8.904090 9.539432 44 H 5.464842 4.624638 7.983976 5.941410 5.158413 45 H 9.236167 9.481598 2.741122 10.608026 10.829782 46 H 7.248710 6.472834 2.661147 8.503909 7.838997 47 H 11.220536 11.088749 4.656949 12.588047 12.471325 48 H 9.671681 8.674392 4.626699 10.894559 10.001362 21 22 23 24 25 21 C 0.000000 22 C 6.830911 0.000000 23 C 4.712963 8.823591 0.000000 24 C 7.818146 2.537824 9.737703 0.000000 25 C 2.087147 7.641167 5.230762 7.970387 0.000000 26 C 8.919986 3.035042 11.051847 1.402920 9.145328 27 C 7.923329 3.766526 9.658380 1.403105 7.717731 28 C 9.957456 4.416210 12.139254 2.424540 9.969408 29 C 9.072247 4.950328 10.880109 2.424689 8.673070 30 C 10.029430 5.215545 12.065331 2.799978 9.757843 31 C 11.259760 6.621175 13.324548 4.229257 10.837101 32 H 4.794818 4.235886 4.841728 5.688578 5.922441 33 H 3.252366 3.764118 6.105017 4.580789 3.887728 34 H 2.648849 4.459145 5.152748 5.927754 4.131731 35 H 6.298034 4.864041 5.739785 4.855318 6.446914 36 H 5.964612 5.803992 4.337254 6.372014 6.411037 37 H 6.875156 4.702333 5.954260 5.378793 7.495196 38 H 3.676528 5.578212 5.086712 5.514823 3.138915 39 H 4.574334 7.202071 3.376877 7.304543 4.135083 40 H 4.612948 8.512981 2.163376 9.950802 5.907846 41 H 5.540605 9.384134 2.145529 9.744868 5.232626 42 H 1.080805 6.891299 4.799877 8.200886 3.147108 43 H 7.560206 1.081076 9.794800 2.946593 8.434239 44 H 3.132077 8.475681 5.778767 8.555223 1.081067 45 H 9.111675 2.745388 11.316578 2.163513 9.562214 46 H 7.258086 4.022664 8.734276 2.146586 6.942443 47 H 10.845756 5.084063 13.141089 3.409975 10.917008 48 H 9.366116 5.891503 11.014419 3.410213 8.734718 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453045 1.429280 32 H 6.812631 6.127965 8.077159 7.506245 8.384047 33 H 5.692826 4.836653 6.776291 6.072301 6.942413 34 H 6.976399 6.361835 8.189919 7.671567 8.499672 35 H 6.175519 4.653142 7.112682 5.833055 6.969400 36 H 7.656992 6.333567 8.709470 7.566430 8.673571 37 H 6.515659 5.584443 7.613284 6.829128 7.753741 38 H 6.857541 5.123455 7.696286 6.194166 7.411268 39 H 8.699357 6.870718 9.568417 7.934352 9.231993 40 H 11.136051 10.171218 12.359095 11.493732 12.526819 41 H 11.131781 9.360256 12.045737 10.422741 11.726784 42 H 9.237761 8.468708 10.358260 9.676474 10.560799 43 H 2.933857 4.309162 4.265563 5.311140 5.296186 44 H 9.732502 8.151849 10.447830 8.987538 10.109549 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395079 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254336 3.315310 0.000000 34 H 9.860574 2.586409 1.779276 0.000000 35 H 8.209474 3.061822 4.262401 4.716026 0.000000 36 H 9.948439 2.505693 4.735634 4.530747 1.776280 37 H 9.061001 2.487798 4.900107 4.856845 1.774644 38 H 8.573019 4.032777 2.551112 3.470922 3.471074 39 H 10.371394 4.285234 4.506256 4.628193 3.475860 40 H 13.875756 4.519555 6.127140 4.669936 6.483464 41 H 12.857397 5.783723 6.574140 6.173514 5.530223 42 H 11.839596 4.719917 3.649181 2.548087 6.703191 43 H 6.631097 5.175623 4.582822 5.225080 5.926548 44 H 11.093501 6.855917 4.776515 5.183204 7.044360 45 H 4.584413 6.847286 5.922226 7.009727 6.633309 46 H 4.601480 5.550360 4.326394 5.843862 3.811726 47 H 2.671109 8.960852 7.679315 9.041068 8.128104 48 H 2.673002 8.033463 6.550704 8.193997 6.060797 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968045 4.812843 0.000000 39 H 3.090800 4.641435 2.413451 0.000000 40 H 5.004389 6.210143 6.009137 4.953679 0.000000 41 H 4.483351 6.254671 4.749605 2.504937 4.301250 42 H 6.199525 7.012986 4.499667 5.237221 4.204079 43 H 6.850908 5.680137 6.555625 8.257516 9.355005 44 H 7.085537 8.241590 3.658948 4.495531 6.698019 45 H 7.966172 6.713309 7.401863 9.220408 11.195445 46 H 5.504443 4.984602 4.192144 5.839719 9.393587 47 H 9.695165 8.521328 8.735839 10.632248 13.276067 48 H 7.813674 7.251104 6.270399 7.896653 11.817925 41 42 43 44 45 41 H 0.000000 42 H 6.003679 0.000000 43 H 10.426751 7.554463 0.000000 44 H 5.441001 4.163721 9.271375 0.000000 45 H 11.588567 9.308014 2.291550 10.231685 0.000000 46 H 8.329009 7.866891 4.771088 7.348523 4.296628 47 H 13.103844 11.201883 4.726092 11.404318 2.462558 48 H 10.348272 10.060894 6.330376 8.927428 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488693 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864665 0.0631279 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3650905619 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3107466132 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= -0.000001 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2410. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2279 1747. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2410. Iteration 1 A^-1*A deviation from orthogonality is 3.31D-15 for 3348 2807. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000455 -0.000001582 -0.000000651 2 9 0.000000161 -0.000000276 0.000000449 3 9 -0.000000411 0.000000886 0.000000847 4 8 -0.000000419 0.000000312 0.000000115 5 7 0.000000119 -0.000000117 0.000000831 6 7 -0.000000070 -0.000000698 -0.000000448 7 7 0.000000389 0.000000444 0.000001439 8 7 0.000000695 0.000000570 0.000001816 9 7 -0.000000344 -0.000000173 -0.000001018 10 6 -0.000000060 0.000000082 0.000000413 11 6 0.000000034 0.000000006 -0.000000387 12 6 0.000000304 -0.000000114 0.000000374 13 6 0.000000030 0.000000399 0.000000126 14 6 -0.000000338 0.000000315 -0.000000516 15 6 0.000000075 0.000000399 -0.000000496 16 6 0.000000138 0.000000111 0.000000456 17 6 -0.000000252 0.000000759 0.000000524 18 6 0.000000083 -0.000000742 -0.000000760 19 6 -0.000000249 0.000000310 0.000000479 20 6 -0.000000439 0.000000910 0.000000688 21 6 0.000000498 -0.000000388 0.000001054 22 6 0.000000191 -0.000000335 -0.000000597 23 6 0.000000069 0.000000773 0.000000766 24 6 0.000000100 -0.000000528 -0.000000801 25 6 -0.000000247 -0.000000173 0.000001210 26 6 0.000000350 -0.000000663 -0.000001055 27 6 -0.000000141 -0.000000005 -0.000000739 28 6 -0.000000029 -0.000000662 -0.000001206 29 6 -0.000000044 0.000000029 -0.000000605 30 6 -0.000000072 -0.000000284 -0.000000909 31 6 -0.000000127 -0.000000170 -0.000001064 32 1 0.000000081 -0.000000298 -0.000000288 33 1 0.000000203 -0.000000266 0.000000383 34 1 0.000000290 -0.000000475 0.000000395 35 1 -0.000000394 0.000000489 -0.000000575 36 1 -0.000000395 0.000000510 -0.000000447 37 1 -0.000000330 0.000000188 -0.000000971 38 1 -0.000000080 0.000000477 0.000000451 39 1 -0.000000348 0.000000921 0.000000493 40 1 0.000000122 0.000000129 0.000000694 41 1 -0.000000500 0.000001256 0.000000791 42 1 0.000000430 -0.000000371 0.000001228 43 1 0.000000485 -0.000001063 -0.000000814 44 1 0.000000106 0.000000549 0.000001772 45 1 0.000000298 -0.000001059 -0.000001073 46 1 -0.000000211 0.000000184 -0.000000511 47 1 0.000000162 -0.000000901 -0.000001236 48 1 -0.000000365 0.000000335 -0.000000629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001816 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000377 RMS 0.000000090 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= -1.82D-12 DEPred=-2.37D-11 R= 7.69D-02 Trust test= 7.69D-02 RLast= 9.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.97466112D-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= 2.19664418D-03 Quartic linear search produced a step of -0.44788. Iteration 1 RMS(Cart)= 0.00000611 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 -0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 -0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 -0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 -0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 -0.00000 0.00000 1.84523 R7 2.55202 -0.00000 -0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 0.00000 0.00000 -0.00000 0.00000 2.72854 R9 2.53587 -0.00000 -0.00000 0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 -0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 -0.00000 0.00000 -0.00000 2.59875 R12 2.50164 0.00000 0.00000 -0.00000 0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 -0.00000 0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 -0.00000 0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 0.00000 -0.00000 0.00000 0.00000 2.92833 R18 2.89452 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 -0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 -0.00000 0.00000 0.00000 2.83886 R21 2.06981 0.00000 0.00000 -0.00000 0.00000 2.06981 R22 2.06479 -0.00000 -0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 -0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 -0.00000 -0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 0.00000 0.00000 -0.00000 0.00000 2.06146 R27 2.06595 -0.00000 -0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 0.00000 0.00000 -0.00000 0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59496 0.00000 -0.00000 0.00000 0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 -0.00000 -0.00000 0.00000 -0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 -0.00000 -0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 -0.00000 -0.00000 -0.00000 2.04954 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 0.00000 0.00000 -0.00000 0.00000 2.04294 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 -0.00000 -0.00000 0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 -0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 0.00000 0.00000 -0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 0.00000 0.00000 -0.00000 0.00000 2.05021 R47 2.65100 -0.00000 -0.00000 0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 -0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 -0.00000 -0.00000 0.00000 -0.00000 2.70095 A1 1.56047 -0.00000 -0.00000 0.00000 -0.00000 1.56047 A2 1.86151 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.304175D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748935 -1.664394 2.622767 2 9 0 -3.555855 -0.969133 1.768335 3 9 0 -6.961809 -0.892985 -1.449294 4 8 0 -0.770954 0.251602 -1.224659 5 7 0 -2.109167 1.983784 0.749152 6 7 0 1.548945 -1.080073 0.259549 7 7 0 -1.832922 2.689722 -0.368482 8 7 0 -3.694823 3.487529 0.625659 9 7 0 8.590535 0.979982 -1.725812 10 6 0 -1.492861 -0.226080 -0.115075 11 6 0 -0.877927 -1.596625 0.293741 12 6 0 -1.355131 0.789132 1.047534 13 6 0 -2.971501 -0.419446 -0.464913 14 6 0 -0.803465 -2.546274 -0.903100 15 6 0 0.481908 -1.425983 0.908978 16 6 0 -3.932428 -0.776907 0.480843 17 6 0 -3.422345 -0.231622 -1.772448 18 6 0 2.645812 -0.977207 1.082635 19 6 0 -5.275402 -0.941797 0.182403 20 6 0 -4.759808 -0.387368 -2.124198 21 6 0 -3.227293 2.461604 1.316817 22 6 0 2.399121 -1.256207 2.404360 23 6 0 -5.667102 -0.739844 -1.134735 24 6 0 3.931036 -0.573824 0.499592 25 6 0 -2.812053 3.580255 -0.395603 26 6 0 5.129827 -0.655447 1.223763 27 6 0 3.964132 -0.089757 -0.816953 28 6 0 6.329466 -0.255652 0.656736 29 6 0 5.158995 0.311259 -1.394573 30 6 0 6.349585 0.232038 -0.658460 31 6 0 7.584886 0.644210 -1.247517 32 1 0 -1.542631 -2.019849 1.054482 33 1 0 -0.300454 1.052197 1.158495 34 1 0 -1.726037 0.385125 1.988285 35 1 0 -0.126061 -2.143087 -1.657140 36 1 0 -1.792344 -2.676697 -1.350657 37 1 0 -0.432889 -3.524749 -0.586520 38 1 0 -0.969629 1.204770 -1.298558 39 1 0 -2.689630 0.037800 -2.525141 40 1 0 -5.988799 -1.215302 0.951086 41 1 0 -5.101272 -0.239678 -3.142960 42 1 0 -3.649767 2.040195 2.217965 43 1 0 3.081135 -1.233113 3.242841 44 1 0 -2.880768 4.322625 -1.178463 45 1 0 5.131360 -1.046975 2.236294 46 1 0 3.035155 -0.032150 -1.374393 47 1 0 7.254499 -0.322832 1.220376 48 1 0 5.179392 0.688043 -2.412256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443496 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558924 4.266601 6.299779 0.000000 5 N 4.998837 3.442581 6.054511 2.947406 0.000000 6 N 2.562469 5.324259 8.682631 3.059112 4.796740 7 N 5.879786 4.574026 6.348970 2.793787 1.350469 8 N 7.090679 4.602919 5.845300 4.737501 2.188791 9 N 9.348453 12.788390 15.667159 9.403147 11.027996 10 C 3.819709 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120813 6.367644 2.394352 3.813486 12 C 3.595586 2.907617 6.363843 2.406878 1.443882 13 C 4.992525 2.372978 4.137125 2.422792 2.827205 14 C 3.952138 4.147239 6.399757 2.816481 4.995620 15 C 1.750776 4.153401 7.826522 2.989375 4.285524 16 C 5.224043 1.355136 3.593890 3.736507 3.319290 17 C 6.226583 3.619240 3.615195 2.750173 3.604293 18 C 2.538183 6.239465 9.936002 4.302077 5.611461 19 C 6.539890 2.339395 2.347080 4.867656 4.348020 20 C 7.383137 4.115795 2.357955 4.138648 4.572133 21 C 5.877053 3.475885 5.731601 4.168550 1.341924 22 C 1.713894 5.995722 10.129639 5.049024 5.793264 23 C 7.492606 3.596909 1.341143 4.996330 4.860667 24 C 3.977812 7.603915 11.070415 5.075735 6.564121 25 C 7.021220 5.092426 6.191980 3.991660 2.086440 26 C 4.708228 8.708389 12.385852 6.452653 7.719704 27 C 4.964740 8.000451 10.973660 4.764849 6.605847 28 C 6.082118 9.973179 13.472177 7.362943 8.731216 29 C 6.284175 9.359060 12.180603 5.932683 7.760095 30 C 6.762410 10.268880 13.382238 7.143042 8.752169 31 C 8.187734 11.653942 14.629081 8.365090 9.987782 32 H 2.799489 2.380476 6.075048 3.308996 4.055030 33 H 3.259628 3.880119 7.413363 2.557684 2.075297 34 H 3.275451 2.287057 6.392481 3.354552 2.058628 35 H 4.394585 4.987538 6.952223 2.517431 5.172428 36 H 4.823997 3.969113 5.469435 3.103875 5.121489 37 H 3.893219 4.672198 7.092063 3.844780 5.910826 38 H 5.153868 4.562922 6.350552 0.976454 2.469519 39 H 6.420448 4.494241 4.502813 2.327720 3.852894 40 H 6.956527 2.578316 2.610068 5.840512 5.032542 41 H 8.336566 5.200119 2.599406 4.761605 5.389342 42 H 5.765104 3.044182 5.746473 4.830973 2.129330 43 H 2.451459 6.803932 11.090200 6.082888 6.595918 44 H 7.966711 6.094430 6.628035 4.585486 3.127499 45 H 4.442547 8.700159 12.643260 6.964325 7.988888 46 H 4.885520 7.361799 10.034238 3.819607 5.919246 47 H 6.788877 10.843511 14.476036 8.409285 9.655090 48 H 7.107346 9.824872 12.281518 6.083377 8.049629 6 7 8 9 10 6 N 0.000000 7 N 5.103216 0.000000 8 N 6.963773 2.256432 0.000000 9 N 7.600623 10.649602 12.757242 0.000000 10 C 3.181546 2.946482 4.380435 10.282215 0.000000 11 C 2.481473 4.441095 5.821829 10.018447 1.556813 12 C 3.542387 2.417774 3.596315 10.326866 1.549607 13 C 4.625549 3.312490 4.120315 11.714476 1.531715 14 C 3.005883 5.362952 6.863223 10.067700 2.545497 15 C 1.296140 4.891766 6.455072 8.858929 2.527482 16 C 5.494209 4.140869 4.273505 12.836690 2.570995 17 C 5.437151 3.609936 4.433649 12.073916 2.543586 18 C 1.375198 5.967510 7.768291 6.859862 4.373478 19 C 6.826184 5.034091 4.723731 14.127942 3.861135 20 C 6.779562 4.595397 4.869366 13.426095 3.838689 21 C 6.039349 2.199213 1.322424 12.292837 3.504598 22 C 2.313879 6.416323 7.924832 7.771260 4.749341 23 C 7.357386 5.200961 4.985936 14.373148 4.327580 24 C 2.447093 6.680382 8.640845 5.392371 5.469680 25 C 6.416088 1.323813 1.353091 11.770722 4.038211 26 C 3.732657 7.887033 9.767110 4.832300 6.770291 27 C 2.823598 6.444569 8.575412 4.834664 5.503634 28 C 4.867320 8.737900 10.700409 3.509382 7.860367 29 C 4.207658 7.456330 9.620817 3.511749 6.795075 30 C 5.060684 8.548551 10.636602 2.592396 7.874586 31 C 6.455771 9.677393 11.782405 1.163117 9.189413 32 H 3.327603 4.928403 5.928494 10.927492 2.141950 33 H 2.962256 2.713228 4.211472 9.347413 2.162824 34 H 3.982567 3.298021 3.918900 10.980894 2.202740 35 H 2.758504 5.284890 7.046351 9.259446 2.814432 36 H 4.038091 5.455709 6.747068 11.014364 2.760775 37 H 3.258825 6.373954 7.828259 10.149521 3.496716 38 H 3.740511 1.953304 4.042311 9.572347 1.929180 39 H 5.193232 3.523893 4.778973 11.347632 2.703758 40 H 7.570608 5.853357 5.242600 14.984727 4.725327 41 H 7.517228 5.192419 5.483854 13.818881 4.710510 42 H 6.371663 3.226844 2.152265 12.903583 3.902732 43 H 3.357239 7.251086 8.663008 7.742015 5.762912 44 H 7.132979 2.102480 2.148238 11.960922 4.873171 45 H 4.091738 8.321599 10.052731 5.636731 7.076943 46 H 2.444734 5.667329 7.853721 5.657753 4.703873 47 H 5.835233 9.704699 11.608626 3.487455 8.849243 48 H 4.841995 7.573393 9.788653 3.491753 7.115590 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068515 0.000000 15 C 1.502261 2.881084 3.850549 2.488144 0.000000 16 C 3.168110 3.068562 1.394853 3.851800 4.482294 17 C 3.550554 3.642473 1.395775 3.601654 4.884643 18 C 3.663710 4.373640 5.853221 4.278157 2.216762 19 C 4.447357 4.371852 2.449456 4.873488 5.823141 20 C 4.730510 4.799568 2.439733 4.669540 6.144466 21 C 4.799523 2.524810 3.397122 5.990143 5.388676 22 C 3.912754 4.485398 6.146257 4.781226 2.437354 23 C 5.070583 5.068842 2.795994 5.193439 6.515971 24 C 4.920836 5.486479 6.971307 5.317293 3.576347 25 C 5.569212 3.463471 4.003478 6.467328 6.133068 26 C 6.151737 6.646244 8.278819 6.580481 4.721861 27 C 5.191322 5.704675 6.952382 5.363942 4.109771 28 C 7.340061 7.765136 9.369787 7.652369 5.968855 29 C 6.552469 6.973241 8.216030 6.630081 5.495407 30 C 7.515825 7.910968 9.345830 7.677564 6.295675 31 C 8.889096 9.231044 10.638662 8.981216 7.706391 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845617 1.092639 3.454805 4.177582 2.610694 34 H 2.741915 1.088946 2.866478 4.219519 3.052873 35 H 2.160986 4.174180 3.533959 1.090877 2.732916 36 H 2.169506 4.237268 2.696318 1.093251 3.441287 37 H 2.165775 4.704278 4.012760 1.093144 2.734627 38 H 3.223606 2.413610 2.709341 3.775491 3.728409 39 H 3.728231 3.887080 2.129099 3.586931 4.898416 40 H 5.167061 5.049548 3.426738 5.665438 6.474273 41 H 5.611493 5.714215 3.426394 5.367355 6.999816 42 H 4.961068 2.863638 3.702393 6.235237 5.549647 43 H 4.950101 5.346897 7.144501 5.831238 3.498585 44 H 6.419990 4.446145 4.796314 7.181420 6.979362 45 H 6.339335 6.845365 8.564267 6.879378 4.850033 46 H 4.532379 5.080831 6.087451 4.612802 3.698056 47 H 8.283571 8.682861 10.364391 8.624594 6.868908 48 H 7.016640 7.394616 8.453148 6.966558 6.129115 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608745 6.747587 0.000000 19 C 1.385581 2.785608 7.972283 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418190 4.103056 6.809818 4.130954 4.722904 22 C 6.634618 7.237746 1.373191 7.995890 8.515455 23 C 2.370772 2.388284 8.606835 1.388909 1.387969 24 C 7.866109 7.703992 1.467808 9.219247 9.080188 25 C 4.583477 4.098605 7.262502 5.181808 4.745926 26 C 9.093468 9.071745 2.508741 10.461130 10.444405 27 C 8.031943 7.449372 2.476685 9.332399 8.826357 28 C 10.276630 10.049843 3.777743 11.634808 11.433413 29 C 9.346404 8.606794 3.756700 10.627025 9.970110 30 C 10.394026 9.846145 4.267508 11.714319 11.222774 31 C 11.732660 11.054491 5.696758 13.036376 12.418703 32 H 2.754106 3.837006 4.316358 3.981997 4.808246 33 H 4.122629 4.470439 3.578368 5.447832 5.721386 34 H 2.913908 4.171445 4.667891 4.197610 5.168464 35 H 4.574478 3.812149 4.068037 5.598458 4.977178 36 H 3.397580 2.968704 5.339138 4.182325 3.826909 37 H 4.575661 4.603038 4.330640 5.541915 5.561461 38 H 3.983904 2.881598 4.847940 5.033952 4.193094 39 H 3.353242 1.084438 6.520217 3.869964 2.151084 40 H 2.154526 3.869361 8.638895 1.083796 3.413687 41 H 3.845355 2.167294 8.855332 3.403135 1.084567 42 H 3.321680 4.597420 7.073048 3.959606 5.097021 43 H 7.551610 8.273534 2.218441 8.904092 9.539432 44 H 5.464844 4.624640 7.983976 5.941412 5.158414 45 H 9.236169 9.481598 2.741122 10.608027 10.829782 46 H 7.248708 6.472831 2.661148 8.503907 7.838994 47 H 11.220536 11.088747 4.656949 12.588047 12.471323 48 H 9.671678 8.674388 4.626699 10.894556 10.001358 21 22 23 24 25 21 C 0.000000 22 C 6.830915 0.000000 23 C 4.712965 8.823592 0.000000 24 C 7.818142 2.537824 9.737702 0.000000 25 C 2.087147 7.641170 5.230762 7.970383 0.000000 26 C 8.919984 3.035042 11.051847 1.402920 9.145326 27 C 7.923320 3.766526 9.658378 1.403105 7.717720 28 C 9.957451 4.416210 12.139253 2.424540 9.969402 29 C 9.072235 4.950328 10.880106 2.424689 8.673055 30 C 10.029420 5.215545 12.065329 2.799978 9.757831 31 C 11.259748 6.621174 13.324545 4.229257 10.837087 32 H 4.794823 4.235886 4.841730 5.688578 5.922444 33 H 3.252365 3.764122 6.105016 4.580787 3.887727 34 H 2.648849 4.459149 5.152747 5.927754 4.131731 35 H 6.298034 4.864040 5.739785 4.855319 6.446912 36 H 5.964614 5.803992 4.337254 6.372015 6.411035 37 H 6.875158 4.702332 5.954261 5.378795 7.495195 38 H 3.676528 5.578215 5.086709 5.514822 3.138914 39 H 4.574336 7.202070 3.376877 7.304540 4.135083 40 H 4.612951 8.512983 2.163377 9.950803 5.907846 41 H 5.540607 9.384135 2.145529 9.744867 5.232626 42 H 1.080805 6.891303 4.799881 8.200883 3.147107 43 H 7.560209 1.081076 9.794801 2.946593 8.434243 44 H 3.132076 8.475684 5.778768 8.555218 1.081067 45 H 9.111677 2.745388 11.316579 2.163513 9.562215 46 H 7.258075 4.022664 8.734273 2.146586 6.942430 47 H 10.845752 5.084063 13.141089 3.409975 10.917003 48 H 9.366101 5.891502 11.014415 3.410213 8.734699 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812631 6.127965 8.077159 7.506246 8.384047 33 H 5.692826 4.836646 6.776288 6.072292 6.942406 34 H 6.976400 6.361830 8.189917 7.671561 8.499668 35 H 6.175519 4.653145 7.112684 5.833059 6.969403 36 H 7.656993 6.333570 8.709471 7.566434 8.673574 37 H 6.515660 5.584448 7.613286 6.829134 7.753746 38 H 6.857542 5.123450 7.696285 6.194160 7.411264 39 H 8.699355 6.870715 9.568414 7.934348 9.231990 40 H 11.136052 10.171217 12.359095 11.493730 12.526818 41 H 11.131780 9.360253 12.045735 10.422738 11.726781 42 H 9.237760 8.468700 10.358256 9.676464 10.560791 43 H 2.933857 4.309161 4.265563 5.311139 5.296186 44 H 9.732499 8.151838 10.447822 8.987522 10.109536 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395079 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254328 3.315312 0.000000 34 H 9.860569 2.586412 1.779276 0.000000 35 H 8.209477 3.061822 4.262400 4.716026 0.000000 36 H 9.948442 2.505692 4.735634 4.530748 1.776280 37 H 9.061007 2.487798 4.900107 4.856847 1.774644 38 H 8.573013 4.032778 2.551114 3.470923 3.471071 39 H 10.371390 4.285233 4.506255 4.628192 3.475856 40 H 13.875755 4.519558 6.127140 4.669935 6.483466 41 H 12.857393 5.783723 6.574139 6.173513 5.530221 42 H 11.839585 4.719924 3.649180 2.548088 6.703193 43 H 6.631096 5.175623 4.582825 5.225084 5.926548 44 H 11.093485 6.855920 4.776515 5.183204 7.044358 45 H 4.584413 6.847286 5.922228 7.009730 6.633308 46 H 4.601479 5.550360 4.326386 5.843857 3.811730 47 H 2.671109 8.960852 7.679313 9.041068 8.128105 48 H 2.673002 8.033463 6.550693 8.193989 6.060802 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968042 4.812841 0.000000 39 H 3.090797 4.641431 2.413447 0.000000 40 H 5.004391 6.210146 6.009136 4.953679 0.000000 41 H 4.483349 6.254669 4.749602 2.504938 4.301250 42 H 6.199528 7.012991 4.499668 5.237223 4.204083 43 H 6.850908 5.680137 6.555629 8.257515 9.355007 44 H 7.085536 8.241589 3.658947 4.495532 6.698020 45 H 7.966172 6.713309 7.401866 9.220406 11.195448 46 H 5.504447 4.984608 4.192137 5.839715 9.393585 47 H 9.695166 8.521330 8.735839 10.632246 13.276067 48 H 7.813678 7.251111 6.270390 7.896648 11.817922 41 42 43 44 45 41 H 0.000000 42 H 6.003682 0.000000 43 H 10.426751 7.554467 0.000000 44 H 5.441001 4.163721 9.271378 0.000000 45 H 11.588566 9.308016 2.291551 10.231685 0.000000 46 H 8.329006 7.866882 4.771087 7.348509 4.296628 47 H 13.103842 11.201880 4.726092 11.404312 2.462558 48 H 10.348267 10.060880 6.330374 8.927407 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864660 0.0631279 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3647333168 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3103894081 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2932. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3662 2940. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2618 2157. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000185 -0.000000674 -0.000000435 2 9 0.000000301 -0.000000331 0.000000578 3 9 -0.000000286 0.000000893 0.000000895 4 8 -0.000000139 0.000000463 0.000000221 5 7 0.000000462 -0.000000053 0.000000480 6 7 -0.000000096 -0.000000182 -0.000000370 7 7 -0.000000165 0.000000024 0.000001255 8 7 0.000000022 0.000000199 0.000001253 9 7 -0.000000311 -0.000000180 -0.000001034 10 6 -0.000000066 0.000000176 0.000000228 11 6 0.000000021 -0.000000046 -0.000000353 12 6 0.000000242 -0.000000074 0.000000405 13 6 0.000000007 0.000000352 0.000000268 14 6 -0.000000332 0.000000285 -0.000000593 15 6 0.000000250 -0.000000369 -0.000000709 16 6 0.000000057 0.000000169 0.000000261 17 6 -0.000000423 0.000000748 0.000000429 18 6 -0.000000019 -0.000000488 -0.000000797 19 6 -0.000000295 0.000000285 0.000000475 20 6 -0.000000386 0.000000916 0.000000786 21 6 0.000000712 -0.000000275 0.000001462 22 6 0.000000398 -0.000000966 -0.000000770 23 6 -0.000000041 0.000000768 0.000000624 24 6 0.000000011 -0.000000418 -0.000000748 25 6 0.000000593 0.000000351 0.000001691 26 6 0.000000287 -0.000000733 -0.000001031 27 6 -0.000000171 -0.000000000 -0.000000681 28 6 0.000000064 -0.000000619 -0.000001142 29 6 -0.000000141 -0.000000004 -0.000000712 30 6 -0.000000123 -0.000000324 -0.000000838 31 6 -0.000000003 -0.000000126 -0.000001118 32 1 -0.000000007 -0.000000212 -0.000000261 33 1 0.000000262 -0.000000345 0.000000397 34 1 0.000000317 -0.000000527 0.000000459 35 1 -0.000000417 0.000000469 -0.000000563 36 1 -0.000000395 0.000000497 -0.000000464 37 1 -0.000000335 0.000000195 -0.000000941 38 1 -0.000000076 0.000000403 0.000000548 39 1 -0.000000424 0.000000892 0.000000518 40 1 0.000000096 0.000000123 0.000000692 41 1 -0.000000492 0.000001253 0.000000829 42 1 0.000000389 -0.000000439 0.000001340 43 1 0.000000477 -0.000001157 -0.000000814 44 1 0.000000079 0.000000538 0.000001751 45 1 0.000000287 -0.000001044 -0.000001092 46 1 -0.000000200 0.000000158 -0.000000490 47 1 0.000000161 -0.000000883 -0.000001250 48 1 -0.000000340 0.000000313 -0.000000640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001751 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000059 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= -2.09D-11 DEPred=-2.30D-11 R= 9.08D-01 Trust test= 9.08D-01 RLast= 2.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-3.93545088D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664418D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001549 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 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-0.00000 -3.12983 D102 0.02595 -0.00000 0.00000 0.00000 0.00000 0.02595 D103 0.00896 0.00000 0.00000 0.00000 0.00000 0.00896 D104 -3.11844 0.00000 0.00000 0.00000 0.00000 -3.11844 D105 3.13140 0.00000 0.00000 0.00000 0.00000 3.13140 D106 -0.00692 0.00000 0.00000 0.00000 0.00000 -0.00692 D107 -0.00746 0.00000 0.00000 -0.00000 -0.00000 -0.00746 D108 3.13741 -0.00000 0.00000 -0.00000 -0.00000 3.13740 D109 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13922 D111 3.12324 -0.00000 0.00000 -0.00000 -0.00000 3.12324 D112 -0.01164 -0.00000 0.00000 -0.00000 -0.00000 -0.01164 D113 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13818 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D116 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D117 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D119 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D120 -0.00560 0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-7.408797D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748936 -1.664362 2.622777 2 9 0 -3.555862 -0.969152 1.768328 3 9 0 -6.961801 -0.893000 -1.449317 4 8 0 -0.770950 0.251612 -1.224646 5 7 0 -2.109181 1.983784 0.749160 6 7 0 1.548947 -1.080067 0.259553 7 7 0 -1.832931 2.689725 -0.368471 8 7 0 -3.694836 3.487530 0.625662 9 7 0 8.590542 0.979950 -1.725831 10 6 0 -1.492863 -0.226075 -0.115067 11 6 0 -0.877925 -1.596618 0.293749 12 6 0 -1.355145 0.789133 1.047545 13 6 0 -2.971499 -0.419447 -0.464915 14 6 0 -0.803461 -2.546269 -0.903090 15 6 0 0.481910 -1.425971 0.908985 16 6 0 -3.932430 -0.776919 0.480835 17 6 0 -3.422339 -0.231616 -1.772451 18 6 0 2.645814 -0.977195 1.082638 19 6 0 -5.275402 -0.941814 0.182387 20 6 0 -4.759799 -0.387366 -2.124207 21 6 0 -3.227309 2.461604 1.316821 22 6 0 2.399124 -1.256183 2.404365 23 6 0 -5.667096 -0.739854 -1.134752 24 6 0 3.931039 -0.573820 0.499590 25 6 0 -2.812059 3.580260 -0.395593 26 6 0 5.129833 -0.655456 1.223755 27 6 0 3.964133 -0.089751 -0.816953 28 6 0 6.329473 -0.255670 0.656724 29 6 0 5.158997 0.311256 -1.394578 30 6 0 6.349590 0.232024 -0.658470 31 6 0 7.584891 0.644186 -1.247533 32 1 0 -1.542627 -2.019843 1.054491 33 1 0 -0.300469 1.052201 1.158516 34 1 0 -1.726058 0.385123 1.988291 35 1 0 -0.126060 -2.143080 -1.657132 36 1 0 -1.792340 -2.676697 -1.350645 37 1 0 -0.432880 -3.524742 -0.586509 38 1 0 -0.969627 1.204781 -1.298542 39 1 0 -2.689622 0.037814 -2.525138 40 1 0 -5.988801 -1.215328 0.951065 41 1 0 -5.101259 -0.239671 -3.142970 42 1 0 -3.649789 2.040192 2.217965 43 1 0 3.081138 -1.233083 3.242845 44 1 0 -2.880770 4.322632 -1.178452 45 1 0 5.131367 -1.046989 2.236285 46 1 0 3.035154 -0.032134 -1.374389 47 1 0 7.254507 -0.322860 1.220359 48 1 0 5.179392 0.688043 -2.412260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443499 0.000000 3 F 8.753994 4.686092 0.000000 4 O 4.558911 4.266602 6.299782 0.000000 5 N 4.998824 3.442589 6.054511 2.947404 0.000000 6 N 2.562469 5.324264 8.682630 3.059107 4.796749 7 N 5.879768 4.574034 6.348973 2.793785 1.350469 8 N 7.090668 4.602935 5.845309 4.737501 2.188791 9 N 9.348453 12.788404 15.667155 9.403148 11.028025 10 C 3.819702 2.890555 5.668712 1.407305 2.451574 11 C 2.841767 3.120808 6.367645 2.394352 3.813485 12 C 3.595574 2.907620 6.363842 2.406878 1.443882 13 C 4.992524 2.372979 4.137125 2.422794 2.827205 14 C 3.952143 4.147226 6.399750 2.816486 4.995620 15 C 1.750776 4.153403 7.826524 2.989368 4.285525 16 C 5.224046 1.355137 3.593890 3.736508 3.319294 17 C 6.226582 3.619240 3.615195 2.750175 3.604289 18 C 2.538183 6.239473 9.936002 4.302069 5.611469 19 C 6.539895 2.339395 2.347080 4.867658 4.348024 20 C 7.383139 4.115795 2.357955 4.138650 4.572129 21 C 5.877043 3.475901 5.731607 4.168550 1.341924 22 C 1.713894 5.995731 10.129643 5.049013 5.793263 23 C 7.492610 3.596909 1.341143 4.996332 4.860667 24 C 3.977812 7.603925 11.070414 5.075729 6.564136 25 C 7.021204 5.092440 6.191990 3.991660 2.086440 26 C 4.708228 8.708402 12.385852 6.452649 7.719725 27 C 4.964739 8.000459 10.973655 4.764845 6.605861 28 C 6.082119 9.973192 13.472177 7.362940 8.731241 29 C 6.284175 9.359070 12.180598 5.932681 7.760114 30 C 6.762410 10.268892 13.382235 7.143040 8.752193 31 C 8.187734 11.653955 14.629077 8.365089 9.987809 32 H 2.799491 2.380468 6.075053 3.308997 4.055027 33 H 3.259605 3.880119 7.413362 2.557686 2.075297 34 H 3.275447 2.287057 6.392477 3.354552 2.058628 35 H 4.394590 4.987527 6.952211 2.517435 5.172429 36 H 4.824001 3.969094 5.469427 3.103886 5.121489 37 H 3.893228 4.672185 7.092059 3.844784 5.910825 38 H 5.153851 4.562925 6.350556 0.976454 2.469517 39 H 6.420445 4.494241 4.502812 2.327722 3.852887 40 H 6.956533 2.578316 2.610068 5.840513 5.032548 41 H 8.336568 5.200119 2.599406 4.761607 5.389337 42 H 5.765100 3.044199 5.746477 4.830973 2.129330 43 H 2.451459 6.803943 11.090206 6.082875 6.595916 44 H 7.966693 6.094443 6.628047 4.585486 3.127499 45 H 4.442548 8.700172 12.643262 6.964320 7.988909 46 H 4.885519 7.361804 10.034231 3.819602 5.919254 47 H 6.788878 10.843526 14.476037 8.409282 9.655117 48 H 7.107345 9.824881 12.281511 6.083377 8.049647 6 7 8 9 10 6 N 0.000000 7 N 5.103219 0.000000 8 N 6.963781 2.256432 0.000000 9 N 7.600623 10.649626 12.757272 0.000000 10 C 3.181548 2.946481 4.380437 10.282223 0.000000 11 C 2.481472 4.441094 5.821831 10.018447 1.556813 12 C 3.542399 2.417774 3.596316 10.326892 1.549607 13 C 4.625550 3.312490 4.120320 11.714479 1.531716 14 C 3.005880 5.362953 6.863225 10.067692 2.545497 15 C 1.296140 4.891762 6.455073 8.858929 2.527481 16 C 5.494211 4.140874 4.273517 12.836697 2.570995 17 C 5.437149 3.609933 4.433649 12.073913 2.543586 18 C 1.375197 5.967510 7.768297 6.859862 4.373479 19 C 6.826186 5.034097 4.723745 14.127946 3.861135 20 C 6.779559 4.595396 4.869368 13.426089 3.838689 21 C 6.039360 2.199213 1.322425 12.292869 3.504600 22 C 2.313879 6.416315 7.924831 7.771259 4.749339 23 C 7.357385 5.200964 4.985944 14.373146 4.327580 24 C 2.447093 6.680390 8.640859 5.392371 5.469684 25 C 6.416092 1.323813 1.353091 11.770746 4.038212 26 C 3.732656 7.887046 9.767130 4.832300 6.770296 27 C 2.823599 6.444577 8.575423 4.834664 5.503638 28 C 4.867319 8.737918 10.700433 3.509382 7.860373 29 C 4.207658 7.456344 9.620834 3.511749 6.795080 30 C 5.060683 8.548569 10.636626 2.592397 7.874592 31 C 6.455771 9.677414 11.782432 1.163117 9.189420 32 H 3.327603 4.928401 5.928495 10.927491 2.141949 33 H 2.962270 2.713229 4.211471 9.347446 2.162824 34 H 3.982584 3.298021 3.918900 10.980927 2.202739 35 H 2.758501 5.284890 7.046353 9.259438 2.814431 36 H 4.038089 5.455712 6.747071 11.014357 2.760776 37 H 3.258818 6.373954 7.828261 10.149505 3.496716 38 H 3.740509 1.953301 4.042310 9.572354 1.929180 39 H 5.193229 3.523885 4.778968 11.347625 2.703759 40 H 7.570610 5.853364 5.242617 14.984734 4.725327 41 H 7.517225 5.192416 5.483852 13.818870 4.710510 42 H 6.371676 3.226844 2.152265 12.903618 3.902735 43 H 3.357239 7.251076 8.663005 7.742014 5.762909 44 H 7.132981 2.102480 2.148238 11.960942 4.873173 45 H 4.091735 8.321612 10.052753 5.636731 7.076947 46 H 2.444737 5.667331 7.853726 5.657753 4.703875 47 H 5.835231 9.704719 11.608654 3.487455 8.849249 48 H 4.841996 7.573406 9.788668 3.491753 7.115595 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529643 3.903107 3.068511 0.000000 15 C 1.502261 2.881086 3.850549 2.488144 0.000000 16 C 3.168107 3.068563 1.394853 3.851791 4.482296 17 C 3.550557 3.642471 1.395775 3.601656 4.884643 18 C 3.663709 4.373650 5.853222 4.278154 2.216762 19 C 4.447356 4.371852 2.449456 4.873478 5.823143 20 C 4.730512 4.799566 2.439733 4.669539 6.144466 21 C 4.799525 2.524810 3.397127 5.990144 5.388680 22 C 3.912754 4.485400 6.146258 4.781227 2.437355 23 C 5.070583 5.068840 2.795994 5.193433 6.515972 24 C 4.920836 5.486496 6.971308 5.317289 3.576346 25 C 5.569213 3.463471 4.003483 6.467331 6.133066 26 C 6.151736 6.646264 8.278822 6.580473 4.721860 27 C 5.191323 5.704691 6.952383 5.363940 4.109771 28 C 7.340060 7.765159 9.369791 7.652360 5.968855 29 C 6.552470 6.973261 8.216031 6.630077 5.495407 30 C 7.515825 7.910992 9.345832 7.677557 6.295675 31 C 8.889095 9.231069 10.638665 8.981208 7.706391 32 H 1.095297 2.815235 2.628981 2.157688 2.114854 33 H 2.845615 1.092639 3.454805 4.177584 2.610693 34 H 2.741915 1.088947 2.866475 4.219518 3.052881 35 H 2.160986 4.174183 3.533953 1.090877 2.732916 36 H 2.169506 4.237267 2.696315 1.093251 3.441287 37 H 2.165775 4.704277 4.012759 1.093144 2.734627 38 H 3.223606 2.413609 2.709343 3.775496 3.728403 39 H 3.728235 3.887078 2.129099 3.586939 4.898416 40 H 5.167059 5.049549 3.426738 5.665425 6.474275 41 H 5.611496 5.714212 3.426394 5.367357 6.999816 42 H 4.961071 2.863639 3.702397 6.235238 5.549654 43 H 4.950102 5.346897 7.144502 5.831239 3.498585 44 H 6.419992 4.446146 4.796319 7.181423 6.979359 45 H 6.339332 6.845384 8.564271 6.879368 4.850031 46 H 4.532382 5.080843 6.087449 4.612804 3.698057 47 H 8.283569 8.682885 10.364395 8.624583 6.868906 48 H 7.016641 7.394636 8.453149 6.966556 6.129116 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608749 6.747584 0.000000 19 C 1.385581 2.785608 7.972287 0.000000 20 C 2.760894 1.391686 8.091653 2.427681 0.000000 21 C 3.418201 4.103056 6.809828 4.130965 4.722904 22 C 6.634624 7.237745 1.373191 7.995896 8.515455 23 C 2.370772 2.388284 8.606835 1.388908 1.387969 24 C 7.866113 7.703989 1.467808 9.219251 9.080184 25 C 4.583488 4.098606 7.262503 5.181821 4.745930 26 C 9.093475 9.071743 2.508741 10.461136 10.444402 27 C 8.031946 7.449367 2.476685 9.332400 8.826351 28 C 10.276637 10.049841 3.777743 11.634814 11.433410 29 C 9.346408 8.606789 3.756700 10.627026 9.970103 30 C 10.394032 9.846141 4.267508 11.714323 11.222769 31 C 11.732667 11.054487 5.696758 13.036380 12.418697 32 H 2.754106 3.837014 4.316358 3.982000 4.808253 33 H 4.122629 4.470439 3.578378 5.447833 5.721385 34 H 2.913905 4.171441 4.667910 4.197606 5.168459 35 H 4.574467 3.812145 4.068036 5.598446 4.977171 36 H 3.397566 2.968709 5.339137 4.182311 3.826911 37 H 4.575653 4.603042 4.330635 5.541907 5.561463 38 H 3.983907 2.881600 4.847933 5.033956 4.193096 39 H 3.353242 1.084438 6.520212 3.869964 2.151083 40 H 2.154526 3.869361 8.638900 1.083796 3.413687 41 H 3.845355 2.167293 8.855328 3.403135 1.084567 42 H 3.321690 4.597419 7.073063 3.959615 5.097021 43 H 7.551617 8.273532 2.218441 8.904100 9.539433 44 H 5.464855 4.624642 7.983973 5.941426 5.158419 45 H 9.236176 9.481597 2.741122 10.608035 10.829781 46 H 7.248709 6.472824 2.661148 8.503905 7.838986 47 H 11.220545 11.088746 4.656949 12.588054 12.471321 48 H 9.671681 8.674382 4.626699 10.894556 10.001350 21 22 23 24 25 21 C 0.000000 22 C 6.830917 0.000000 23 C 4.712971 8.823596 0.000000 24 C 7.818159 2.537824 9.737702 0.000000 25 C 2.087147 7.641163 5.230772 7.970390 0.000000 26 C 8.920008 3.035043 11.051848 1.402920 9.145339 27 C 7.923335 3.766525 9.658374 1.403105 7.717726 28 C 9.957478 4.416211 12.139253 2.424540 9.969420 29 C 9.072255 4.950327 10.880103 2.424689 8.673067 30 C 10.029446 5.215544 12.065327 2.799978 9.757848 31 C 11.259777 6.621174 13.324543 4.229257 10.837108 32 H 4.794824 4.235886 4.841735 5.688578 5.922445 33 H 3.252363 3.764117 6.105016 4.580807 3.887727 34 H 2.648849 4.459162 5.152742 5.927777 4.131731 35 H 6.298036 4.864042 5.739774 4.855315 6.446914 36 H 5.964615 5.803992 4.337246 6.372011 6.411042 37 H 6.875160 4.702333 5.954258 5.378786 7.495198 38 H 3.676527 5.578203 5.086712 5.514819 3.138913 39 H 4.574332 7.202066 3.376877 7.304534 4.135078 40 H 4.612964 8.512992 2.163377 9.950808 5.907862 41 H 5.540605 9.384133 2.145529 9.744861 5.232627 42 H 1.080805 6.891312 4.799885 8.200904 3.147108 43 H 7.560210 1.081076 9.794806 2.946592 8.434232 44 H 3.132076 8.475673 5.778779 8.555221 1.081067 45 H 9.111701 2.745390 11.316582 2.163512 9.562230 46 H 7.258084 4.022663 8.734268 2.146586 6.942430 47 H 10.845783 5.084064 13.141090 3.409975 10.917024 48 H 9.366119 5.891501 11.014410 3.410213 8.734710 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812630 6.127966 8.077158 7.506246 8.384046 33 H 5.692849 4.836669 6.776315 6.072319 6.942435 34 H 6.976428 6.361853 8.189948 7.671586 8.499698 35 H 6.175512 4.653143 7.112676 5.833055 6.969397 36 H 7.656985 6.333569 8.709463 7.566431 8.673568 37 H 6.515645 5.584442 7.613270 6.829125 7.753732 38 H 6.857542 5.123449 7.696287 6.194162 7.411267 39 H 8.699350 6.870707 9.568408 7.934340 9.231983 40 H 11.136060 10.171219 12.359104 11.493733 12.526824 41 H 11.131775 9.360244 12.045728 10.422728 11.726772 42 H 9.237789 8.468719 10.358288 9.676487 10.560821 43 H 2.933859 4.309159 4.265564 5.311137 5.296185 44 H 9.732508 8.151840 10.447836 8.987530 10.109550 45 H 1.085596 3.406025 2.134633 3.876695 3.391098 46 H 3.395080 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783044 0.000000 33 H 8.254360 3.315303 0.000000 34 H 9.860600 2.586405 1.779276 0.000000 35 H 8.209470 3.061822 4.262408 4.716028 0.000000 36 H 9.948435 2.505692 4.735636 4.530742 1.776280 37 H 9.060992 2.487799 4.900108 4.856846 1.774644 38 H 8.573019 4.032777 2.551115 3.470922 3.471075 39 H 10.371382 4.285242 4.506256 4.628188 3.475857 40 H 13.875761 4.519558 6.127140 4.669932 6.483452 41 H 12.857383 5.783732 6.574139 6.173507 5.530215 42 H 11.839618 4.719925 3.649179 2.548087 6.703195 43 H 6.631095 5.175624 4.582817 5.225096 5.926550 44 H 11.093502 6.855921 4.776515 5.183204 7.044359 45 H 4.584413 6.847283 5.922249 7.009759 6.633299 46 H 4.601479 5.550363 4.326404 5.843873 3.811733 47 H 2.671109 8.960850 7.679341 9.041101 8.128095 48 H 2.673002 8.033465 6.550720 8.194013 6.060800 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968052 4.812845 0.000000 39 H 3.090812 4.641441 2.413447 0.000000 40 H 5.004373 6.210135 6.009140 4.953679 0.000000 41 H 4.483354 6.254674 4.749604 2.504937 4.301250 42 H 6.199527 7.012993 4.499667 5.237220 4.204096 43 H 6.850910 5.680139 6.555614 8.257510 9.355018 44 H 7.085544 8.241592 3.658946 4.495527 6.698037 45 H 7.966162 6.713291 7.401865 9.220402 11.195457 46 H 5.504450 4.984609 4.192133 5.839706 9.393585 47 H 9.695156 8.521311 8.735842 10.632240 13.276077 48 H 7.813677 7.251105 6.270393 7.896640 11.817923 41 42 43 44 45 41 H 0.000000 42 H 6.003679 0.000000 43 H 10.426750 7.554475 0.000000 44 H 5.441003 4.163721 9.271364 0.000000 45 H 11.588563 9.308046 2.291557 10.231696 0.000000 46 H 8.328995 7.866893 4.771084 7.348505 4.296628 47 H 13.103836 11.201916 4.726094 11.404330 2.462558 48 H 10.348255 10.060902 6.330372 8.927415 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631278 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3643275999 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3099836990 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= 0.000000 0.000000 -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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3417. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2279 1747. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3417. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1332 231. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000456 -0.000001143 -0.000000727 2 9 0.000000119 -0.000000195 0.000000052 3 9 -0.000000391 0.000000891 0.000000845 4 8 -0.000000335 0.000000239 0.000000135 5 7 -0.000000016 -0.000000045 0.000001359 6 7 0.000000045 -0.000000387 -0.000000627 7 7 0.000000534 0.000000413 0.000000953 8 7 0.000000751 -0.000000038 0.000002029 9 7 -0.000000132 -0.000000087 -0.000001126 10 6 -0.000000013 0.000000002 0.000000266 11 6 -0.000000111 0.000000051 -0.000000334 12 6 0.000000252 -0.000000338 0.000000510 13 6 -0.000000182 0.000000335 0.000000416 14 6 -0.000000332 0.000000321 -0.000000574 15 6 -0.000000094 -0.000000086 -0.000000269 16 6 0.000000045 0.000000077 0.000000611 17 6 -0.000000110 0.000000748 0.000000606 18 6 0.000000214 -0.000000623 -0.000000618 19 6 0.000000215 0.000000333 0.000000739 20 6 -0.000000383 0.000000959 0.000000539 21 6 0.000000159 -0.000000177 0.000001074 22 6 0.000000246 -0.000000649 -0.000000652 23 6 -0.000000267 0.000000699 0.000000855 24 6 0.000000144 -0.000000446 -0.000000807 25 6 -0.000000261 0.000000222 0.000001275 26 6 0.000000092 -0.000000758 -0.000000997 27 6 -0.000000100 -0.000000044 -0.000000660 28 6 0.000000038 -0.000000700 -0.000000985 29 6 -0.000000225 0.000000012 -0.000000716 30 6 -0.000000026 -0.000000200 -0.000001088 31 6 -0.000000263 -0.000000249 -0.000000962 32 1 0.000000100 -0.000000238 -0.000000367 33 1 0.000000257 -0.000000254 0.000000357 34 1 0.000000355 -0.000000414 0.000000315 35 1 -0.000000385 0.000000489 -0.000000599 36 1 -0.000000394 0.000000511 -0.000000449 37 1 -0.000000327 0.000000193 -0.000000935 38 1 -0.000000105 0.000000484 0.000000509 39 1 -0.000000329 0.000000917 0.000000407 40 1 0.000000100 0.000000152 0.000000602 41 1 -0.000000544 0.000001266 0.000000688 42 1 0.000000636 -0.000000268 0.000000986 43 1 0.000000428 -0.000001118 -0.000000878 44 1 0.000000155 0.000000542 0.000001709 45 1 0.000000303 -0.000001011 -0.000001127 46 1 -0.000000209 0.000000166 -0.000000500 47 1 0.000000230 -0.000000875 -0.000001214 48 1 -0.000000340 0.000000322 -0.000000627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002029 RMS 0.000000601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000073 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= 6.37D-12 DEPred=-7.41D-12 R=-8.59D-01 Trust test=-8.59D-01 RLast= 5.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-8.01795197D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664425D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001993 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 -0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 -0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 0.00000 0.00000 -0.00000 -0.00000 2.09060 A4 1.91176 -0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 -0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 -0.00000 0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 -0.00000 0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 -0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 0.00000 0.00000 -0.00000 -0.00000 1.91038 A20 1.88471 -0.00000 0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 0.00000 0.00000 0.00000 0.00000 1.91835 A22 1.90272 -0.00000 0.00000 -0.00000 -0.00000 1.90272 A23 1.88349 -0.00000 0.00000 -0.00000 -0.00000 1.88349 A24 1.89623 -0.00000 0.00000 0.00000 0.00000 1.89623 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90749 0.00000 0.00000 0.00000 0.00000 1.90749 A27 2.14424 0.00000 0.00000 0.00000 0.00000 2.14424 A28 2.10457 -0.00000 0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 0.00000 0.00000 0.00000 0.00000 2.03435 A30 1.91942 -0.00000 0.00000 -0.00000 -0.00000 1.91942 A31 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A32 1.92369 0.00000 0.00000 0.00000 0.00000 1.92369 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89705 -0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12173 -0.00000 0.00000 0.00000 0.00000 2.12173 A38 2.17768 0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04553 -0.00000 0.00000 -0.00000 -0.00000 2.04553 A41 2.15578 0.00000 0.00000 -0.00000 -0.00000 2.15577 A42 2.13192 -0.00000 0.00000 -0.00000 -0.00000 2.13192 A43 2.05488 0.00000 0.00000 -0.00000 -0.00000 2.05488 A44 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637 A45 2.00160 -0.00000 0.00000 -0.00000 -0.00000 2.00160 A46 2.07282 0.00000 0.00000 0.00000 0.00000 2.07282 A47 2.20865 -0.00000 0.00000 -0.00000 -0.00000 2.20865 A48 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 A49 2.11211 -0.00000 0.00000 -0.00000 -0.00000 2.11211 A50 2.12194 -0.00000 0.00000 -0.00000 -0.00000 2.12194 A51 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12321 0.00000 0.00000 0.00000 0.00000 2.12322 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 1.92807 0.00000 0.00000 0.00000 0.00000 1.92807 A55 2.14073 -0.00000 0.00000 0.00000 0.00000 2.14073 A56 2.21437 -0.00000 0.00000 -0.00000 -0.00000 2.21437 A57 1.92199 0.00000 0.00000 -0.00000 -0.00000 1.92199 A58 2.11025 0.00000 0.00000 0.00000 0.00000 2.11025 A59 2.25088 -0.00000 0.00000 -0.00000 -0.00000 2.25088 A60 2.06926 0.00000 0.00000 -0.00000 -0.00000 2.06926 A61 2.08615 -0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 -0.00000 0.00000 0.00000 0.00000 2.12777 A63 2.12607 -0.00000 0.00000 -0.00000 -0.00000 2.12607 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.07631 0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 -0.00000 0.00000 -0.00000 -0.00000 2.00532 A67 2.12209 0.00000 0.00000 -0.00000 -0.00000 2.12209 A68 2.15574 0.00000 0.00000 0.00000 0.00000 2.15574 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 0.00000 0.00000 0.00000 0.00000 2.09860 A71 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 -0.00000 0.00000 -0.00000 -0.00000 2.10427 A75 2.09013 -0.00000 0.00000 -0.00000 -0.00000 2.09013 A76 2.10304 0.00000 0.00000 -0.00000 -0.00000 2.10304 A77 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A78 2.09068 -0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10278 -0.00000 0.00000 -0.00000 -0.00000 2.10278 A80 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A81 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A82 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A83 2.09586 0.00000 0.00000 -0.00000 -0.00000 2.09586 A84 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 A85 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D1 0.00525 0.00000 0.00000 0.00001 0.00001 0.00526 D2 -3.12107 0.00000 0.00000 0.00001 0.00001 -3.12107 D3 -0.00477 -0.00000 0.00000 -0.00001 -0.00001 -0.00478 D4 3.12494 -0.00000 0.00000 -0.00000 -0.00000 3.12494 D5 -2.84355 -0.00000 0.00000 -0.00000 -0.00000 -2.84355 D6 -0.75946 0.00000 0.00000 0.00000 0.00000 -0.75946 D7 1.35325 -0.00000 0.00000 0.00000 0.00000 1.35325 D8 3.00371 -0.00000 0.00000 -0.00000 -0.00000 3.00371 D9 0.01494 -0.00000 0.00000 -0.00000 -0.00000 0.01494 D10 -1.01660 -0.00000 0.00000 -0.00000 -0.00000 -1.01660 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0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.261803D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664398 2.622767 2 9 0 -3.555854 -0.969133 1.768337 3 9 0 -6.961813 -0.892980 -1.449286 4 8 0 -0.770956 0.251593 -1.224664 5 7 0 -2.109162 1.983783 0.749146 6 7 0 1.548945 -1.080079 0.259548 7 7 0 -1.832918 2.689718 -0.368491 8 7 0 -3.694810 3.487537 0.625656 9 7 0 8.590532 0.979997 -1.725804 10 6 0 -1.492861 -0.226084 -0.115077 11 6 0 -0.877928 -1.596629 0.293740 12 6 0 -1.355129 0.789129 1.047529 13 6 0 -2.971501 -0.419449 -0.464913 14 6 0 -0.803466 -2.546279 -0.903100 15 6 0 0.481908 -1.425987 0.908977 16 6 0 -3.932428 -0.776907 0.480845 17 6 0 -3.422348 -0.231626 -1.772448 18 6 0 2.645811 -0.977210 1.082635 19 6 0 -5.275403 -0.941794 0.182408 20 6 0 -4.759812 -0.387368 -2.124194 21 6 0 -3.227283 2.461610 1.316813 22 6 0 2.399119 -1.256206 2.404360 23 6 0 -5.667104 -0.739842 -1.134730 24 6 0 3.931035 -0.573825 0.499592 25 6 0 -2.812045 3.580255 -0.395610 26 6 0 5.129827 -0.655457 1.223760 27 6 0 3.964129 -0.089746 -0.816948 28 6 0 6.329465 -0.255658 0.656736 29 6 0 5.158992 0.311273 -1.394567 30 6 0 6.349583 0.232045 -0.658455 31 6 0 7.584883 0.644222 -1.247511 32 1 0 -1.542631 -2.019853 1.054481 33 1 0 -0.300451 1.052194 1.158490 34 1 0 -1.726036 0.385125 1.988280 35 1 0 -0.126063 -2.143092 -1.657141 36 1 0 -1.792345 -2.676702 -1.350656 37 1 0 -0.432890 -3.524754 -0.586520 38 1 0 -0.969629 1.204762 -1.298564 39 1 0 -2.689633 0.037794 -2.525141 40 1 0 -5.988799 -1.215297 0.951092 41 1 0 -5.101277 -0.239679 -3.142956 42 1 0 -3.649757 2.040206 2.217964 43 1 0 3.081132 -1.233107 3.242841 44 1 0 -2.880759 4.322624 -1.178472 45 1 0 5.131361 -1.046995 2.236288 46 1 0 3.035151 -0.032132 -1.374386 47 1 0 7.254499 -0.322845 1.220374 48 1 0 5.179387 0.688067 -2.412246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443494 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558927 4.266601 6.299778 0.000000 5 N 4.998839 3.442583 6.054509 2.947406 0.000000 6 N 2.562469 5.324259 8.682633 3.059114 4.796739 7 N 5.879788 4.574028 6.348969 2.793787 1.350469 8 N 7.090680 4.602926 5.845307 4.737503 2.188791 9 N 9.348452 12.788386 15.667161 9.403147 11.027983 10 C 3.819709 2.890555 5.668712 1.407305 2.451575 11 C 2.841767 3.120814 6.367646 2.394352 3.813487 12 C 3.595588 2.907618 6.363841 2.406879 1.443882 13 C 4.992525 2.372978 4.137125 2.422792 2.827206 14 C 3.952138 4.147241 6.399761 2.816479 4.995620 15 C 1.750776 4.153400 7.826523 2.989376 4.285525 16 C 5.224042 1.355136 3.593891 3.736506 3.319291 17 C 6.226583 3.619240 3.615195 2.750171 3.604292 18 C 2.538183 6.239463 9.936002 4.302079 5.611458 19 C 6.539889 2.339395 2.347080 4.867655 4.348020 20 C 7.383137 4.115795 2.357955 4.138646 4.572131 21 C 5.877053 3.475892 5.731604 4.168552 1.341924 22 C 1.713894 5.995719 10.129638 5.049025 5.793260 23 C 7.492605 3.596909 1.341144 4.996328 4.860666 24 C 3.977812 7.603913 11.070416 5.075736 6.564116 25 C 7.021222 5.092430 6.191981 3.991661 2.086440 26 C 4.708227 8.708387 12.385852 6.452656 7.719703 27 C 4.964740 8.000448 10.973661 4.764848 6.605833 28 C 6.082118 9.973176 13.472178 7.362945 8.731212 29 C 6.284175 9.359056 12.180604 5.932682 7.760081 30 C 6.762410 10.268877 13.382240 7.143042 8.752159 31 C 8.187733 11.653938 14.629082 8.365090 9.987771 32 H 2.799489 2.380477 6.075049 3.308996 4.055032 33 H 3.259630 3.880119 7.413362 2.557687 2.075296 34 H 3.275453 2.287056 6.392478 3.354552 2.058627 35 H 4.394585 4.987540 6.952227 2.517428 5.172427 36 H 4.823997 3.969115 5.469441 3.103872 5.121490 37 H 3.893219 4.672201 7.092068 3.844778 5.910826 38 H 5.153870 4.562923 6.350552 0.976455 2.469519 39 H 6.420448 4.494241 4.502813 2.327718 3.852892 40 H 6.956525 2.578315 2.610069 5.840511 5.032542 41 H 8.336567 5.200119 2.599406 4.761604 5.389340 42 H 5.765105 3.044191 5.746479 4.830975 2.129330 43 H 2.451460 6.803928 11.090198 6.082888 6.595912 44 H 7.966713 6.094434 6.628036 4.585487 3.127499 45 H 4.442546 8.700158 12.643260 6.964329 7.988891 46 H 4.885520 7.361795 10.034239 3.819603 5.919228 47 H 6.788877 10.843509 14.476037 8.409288 9.655088 48 H 7.107345 9.824867 12.281520 6.083374 8.049610 6 7 8 9 10 6 N 0.000000 7 N 5.103215 0.000000 8 N 6.963772 2.256432 0.000000 9 N 7.600624 10.649589 12.757224 0.000000 10 C 3.181546 2.946483 4.380439 10.282213 0.000000 11 C 2.481473 4.441095 5.821833 10.018448 1.556813 12 C 3.542387 2.417774 3.596316 10.326857 1.549607 13 C 4.625550 3.312490 4.120322 11.714475 1.531715 14 C 3.005883 5.362951 6.863228 10.067704 2.545496 15 C 1.296140 4.891766 6.455072 8.858929 2.527482 16 C 5.494209 4.140870 4.273513 12.836687 2.570995 17 C 5.437153 3.609935 4.433656 12.073917 2.543585 18 C 1.375197 5.967507 7.768286 6.859862 4.373478 19 C 6.826185 5.034091 4.723739 14.127941 3.861135 20 C 6.779564 4.595395 4.869373 13.426097 3.838688 21 C 6.039348 2.199213 1.322424 12.292821 3.504601 22 C 2.313879 6.416320 7.924825 7.771258 4.749340 23 C 7.357387 5.200960 4.985943 14.373149 4.327579 24 C 2.447093 6.680377 8.640837 5.392371 5.469679 25 C 6.416088 1.323813 1.353091 11.770706 4.038213 26 C 3.732656 7.887032 9.767105 4.832300 6.770291 27 C 2.823600 6.444555 8.575395 4.834664 5.503631 28 C 4.867320 8.737896 10.700401 3.509382 7.860367 29 C 4.207659 7.456315 9.620798 3.511749 6.795072 30 C 5.060684 8.548541 10.636588 2.592396 7.874584 31 C 6.455771 9.677381 11.782388 1.163117 9.189411 32 H 3.327603 4.928405 5.928500 10.927492 2.141950 33 H 2.962255 2.713229 4.211470 9.347404 2.162824 34 H 3.982567 3.298021 3.918900 10.980887 2.202739 35 H 2.758504 5.284887 7.046354 9.259451 2.814431 36 H 4.038092 5.455709 6.747075 11.014369 2.760774 37 H 3.258824 6.373953 7.828264 10.149527 3.496716 38 H 3.740512 1.953304 4.042313 9.572342 1.929180 39 H 5.193234 3.523890 4.778978 11.347634 2.703758 40 H 7.570608 5.853357 5.242608 14.984725 4.725327 41 H 7.517231 5.192417 5.483860 13.818884 4.710510 42 H 6.371662 3.226844 2.152265 12.903566 3.902736 43 H 3.357239 7.251081 8.662998 7.742012 5.762910 44 H 7.132979 2.102480 2.148238 11.960905 4.873173 45 H 4.091735 8.321604 10.052732 5.636731 7.076944 46 H 2.444737 5.667309 7.853701 5.657752 4.703868 47 H 5.835232 9.704698 11.608620 3.487455 8.849243 48 H 4.841997 7.573372 9.788629 3.491753 7.115585 11 12 13 14 15 11 C 0.000000 12 C 2.547109 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529642 3.903106 3.068516 0.000000 15 C 1.502261 2.881084 3.850549 2.488145 0.000000 16 C 3.168110 3.068562 1.394853 3.851803 4.482294 17 C 3.550554 3.642472 1.395775 3.601656 4.884644 18 C 3.663710 4.373638 5.853221 4.278158 2.216762 19 C 4.447358 4.371851 2.449455 4.873492 5.823141 20 C 4.730511 4.799567 2.439733 4.669543 6.144467 21 C 4.799526 2.524810 3.397127 5.990147 5.388677 22 C 3.912754 4.485395 6.146256 4.781228 2.437355 23 C 5.070584 5.068840 2.795994 5.193443 6.515971 24 C 4.920836 5.486475 6.971306 5.317295 3.576347 25 C 5.569213 3.463472 4.003481 6.467330 6.133069 26 C 6.151737 6.646243 8.278819 6.580480 4.721860 27 C 5.191323 5.704665 6.952381 5.363948 4.109771 28 C 7.340061 7.765133 9.369787 7.652369 5.968855 29 C 6.552471 6.973231 8.216029 6.630087 5.495408 30 C 7.515826 7.910961 9.345829 7.677568 6.295675 31 C 8.889096 9.231036 10.638661 8.981220 7.706391 32 H 1.095297 2.815242 2.628977 2.157687 2.114854 33 H 2.845617 1.092639 3.454805 4.177582 2.610694 34 H 2.741916 1.088946 2.866476 4.219520 3.052874 35 H 2.160986 4.174179 3.533960 1.090877 2.732916 36 H 2.169506 4.237268 2.696320 1.093251 3.441287 37 H 2.165775 4.704278 4.012761 1.093144 2.734627 38 H 3.223606 2.413610 2.709341 3.775489 3.728410 39 H 3.728231 3.887079 2.129099 3.586931 4.898417 40 H 5.167062 5.049547 3.426737 5.665441 6.474273 41 H 5.611494 5.714214 3.426394 5.367358 6.999817 42 H 4.961073 2.863639 3.702400 6.235243 5.549648 43 H 4.950102 5.346892 7.144498 5.831240 3.498585 44 H 6.419992 4.446146 4.796317 7.181421 6.979363 45 H 6.339333 6.845367 8.564268 6.879374 4.850032 46 H 4.532381 5.080817 6.087448 4.612811 3.698058 47 H 8.283571 8.682860 10.364391 8.624593 6.868907 48 H 7.016642 7.394603 8.453146 6.966567 6.129116 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608744 6.747587 0.000000 19 C 1.385581 2.785608 7.972283 0.000000 20 C 2.760894 1.391686 8.091657 2.427681 0.000000 21 C 3.418196 4.103060 6.809813 4.130960 4.722907 22 C 6.634616 7.237746 1.373191 7.995888 8.515455 23 C 2.370772 2.388284 8.606835 1.388909 1.387969 24 C 7.866107 7.703992 1.467808 9.219247 9.080189 25 C 4.583480 4.098607 7.262498 5.181811 4.745928 26 C 9.093467 9.071747 2.508740 10.461129 10.444406 27 C 8.031940 7.449372 2.476685 9.332398 8.826359 28 C 10.276629 10.049844 3.777743 11.634808 11.433415 29 C 9.346402 8.606795 3.756700 10.627023 9.970111 30 C 10.394024 9.846146 4.267508 11.714318 11.222776 31 C 11.732658 11.054492 5.696758 13.036375 12.418705 32 H 2.754106 3.837006 4.316358 3.981998 4.808246 33 H 4.122629 4.470439 3.578365 5.447832 5.721385 34 H 2.913906 4.171442 4.667890 4.197606 5.168461 35 H 4.574480 3.812151 4.068038 5.598461 4.977181 36 H 3.397583 2.968706 5.339139 4.182330 3.826913 37 H 4.575663 4.603040 4.330641 5.541919 5.561464 38 H 3.983904 2.881598 4.847939 5.033952 4.193093 39 H 3.353242 1.084438 6.520218 3.869965 2.151084 40 H 2.154525 3.869361 8.638893 1.083796 3.413688 41 H 3.845355 2.167294 8.855334 3.403135 1.084567 42 H 3.321688 4.597425 7.073043 3.959614 5.097027 43 H 7.551607 8.273533 2.218441 8.904089 9.539431 44 H 5.464848 4.624642 7.983973 5.941415 5.158416 45 H 9.236168 9.481599 2.741121 10.608027 10.829783 46 H 7.248705 6.472831 2.661148 8.503905 7.838995 47 H 11.220535 11.088749 4.656949 12.588046 12.471325 48 H 9.671675 8.674388 4.626699 10.894554 10.001360 21 22 23 24 25 21 C 0.000000 22 C 6.830909 0.000000 23 C 4.712970 8.823591 0.000000 24 C 7.818135 2.537824 9.737702 0.000000 25 C 2.087147 7.641166 5.230764 7.970376 0.000000 26 C 8.919981 3.035042 11.051847 1.402920 9.145324 27 C 7.923305 3.766525 9.658378 1.403105 7.717705 28 C 9.957444 4.416210 12.139253 2.424540 9.969397 29 C 9.072218 4.950327 10.880106 2.424689 8.673038 30 C 10.029407 5.215544 12.065329 2.799978 9.757818 31 C 11.259733 6.621173 13.324545 4.229257 10.837072 32 H 4.794829 4.235886 4.841730 5.688578 5.922447 33 H 3.252363 3.764118 6.105015 4.580781 3.887727 34 H 2.648849 4.459147 5.152743 5.927751 4.131731 35 H 6.298036 4.864042 5.739788 4.855321 6.446911 36 H 5.964620 5.803993 4.337258 6.372016 6.411038 37 H 6.875163 4.702335 5.954265 5.378798 7.495197 38 H 3.676529 5.578215 5.086708 5.514820 3.138915 39 H 4.574338 7.202070 3.376877 7.304542 4.135084 40 H 4.612956 8.512981 2.163377 9.950801 5.907849 41 H 5.540610 9.384135 2.145529 9.744869 5.232627 42 H 1.080804 6.891297 4.799887 8.200876 3.147107 43 H 7.560200 1.081076 9.794799 2.946592 8.434235 44 H 3.132076 8.475680 5.778771 8.555212 1.081067 45 H 9.111678 2.745389 11.316579 2.163512 9.562219 46 H 7.258057 4.022663 8.734274 2.146587 6.942409 47 H 10.845748 5.084063 13.141089 3.409975 10.917000 48 H 9.366079 5.891501 11.014415 3.410213 8.734675 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812630 6.127966 8.077159 7.506247 8.384047 33 H 5.692825 4.836634 6.776284 6.072280 6.942398 34 H 6.976400 6.361822 8.189915 7.671552 8.499662 35 H 6.175519 4.653152 7.112684 5.833066 6.969407 36 H 7.656992 6.333575 8.709471 7.566440 8.673577 37 H 6.515658 5.584456 7.613286 6.829143 7.753751 38 H 6.857543 5.123443 7.696285 6.194153 7.411260 39 H 8.699357 6.870716 9.568416 7.934349 9.231991 40 H 11.136050 10.171215 12.359094 11.493728 12.526816 41 H 11.131782 9.360255 12.045737 10.422741 11.726784 42 H 9.237756 8.468686 10.358248 9.676448 10.560778 43 H 2.933857 4.309158 4.265562 5.311136 5.296183 44 H 9.732497 8.151822 10.447817 8.987504 10.109523 45 H 1.085595 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254319 3.315313 0.000000 34 H 9.860562 2.586415 1.779276 0.000000 35 H 8.209482 3.061821 4.262399 4.716026 0.000000 36 H 9.948446 2.505692 4.735634 4.530748 1.776280 37 H 9.061012 2.487798 4.900107 4.856849 1.774644 38 H 8.573009 4.032778 2.551116 3.470922 3.471068 39 H 10.371391 4.285233 4.506255 4.628189 3.475857 40 H 13.875752 4.519558 6.127139 4.669932 6.483469 41 H 12.857396 5.783723 6.574139 6.173510 5.530225 42 H 11.839570 4.719931 3.649178 2.548087 6.703197 43 H 6.631093 5.175624 4.582819 5.225081 5.926551 44 H 11.093470 6.855923 4.776515 5.183204 7.044357 45 H 4.584413 6.847284 5.922232 7.009734 6.633304 46 H 4.601479 5.550362 4.326369 5.843845 3.811742 47 H 2.671110 8.960851 7.679312 9.041068 8.128104 48 H 2.673002 8.033465 6.550677 8.193978 6.060812 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968040 4.812839 0.000000 39 H 3.090797 4.641432 2.413446 0.000000 40 H 5.004396 6.210151 6.009135 4.953679 0.000000 41 H 4.483352 6.254672 4.749601 2.504938 4.301251 42 H 6.199536 7.012998 4.499669 5.237227 4.204091 43 H 6.850910 5.680142 6.555627 8.257514 9.355004 44 H 7.085538 8.241590 3.658948 4.495533 6.698024 45 H 7.966167 6.713302 7.401869 9.220408 11.195446 46 H 5.504456 4.984621 4.192126 5.839715 9.393583 47 H 9.695165 8.521328 8.735840 10.632248 13.276066 48 H 7.813686 7.251123 6.270379 7.896649 11.817919 41 42 43 44 45 41 H 0.000000 42 H 6.003687 0.000000 43 H 10.426751 7.554457 0.000000 44 H 5.441002 4.163721 9.271371 0.000000 45 H 11.588568 9.308017 2.291555 10.231689 0.000000 46 H 8.329008 7.866865 4.771084 7.348488 4.296628 47 H 13.103845 11.201874 4.726092 11.404310 2.462558 48 H 10.348271 10.060860 6.330371 8.927382 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3646781337 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3103342506 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= -0.000000 0.000000 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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1661. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3222 496. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2750. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1332 231. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000203 -0.000000282 -0.000000513 2 9 0.000000292 -0.000000307 0.000000297 3 9 -0.000000229 0.000000905 0.000000896 4 8 0.000000086 0.000000551 0.000000284 5 7 0.000000335 -0.000000160 0.000000845 6 7 -0.000000110 0.000000120 -0.000000622 7 7 -0.000000126 -0.000000037 0.000000854 8 7 -0.000000088 -0.000000297 0.000001314 9 7 -0.000000160 -0.000000123 -0.000001111 10 6 -0.000000031 0.000000237 0.000000089 11 6 0.000000001 -0.000000134 -0.000000242 12 6 0.000000282 -0.000000269 0.000000436 13 6 -0.000000191 0.000000288 0.000000497 14 6 -0.000000327 0.000000281 -0.000000626 15 6 0.000000085 -0.000000713 -0.000000508 16 6 0.000000025 0.000000171 0.000000420 17 6 -0.000000380 0.000000748 0.000000433 18 6 0.000000115 -0.000000351 -0.000000638 19 6 -0.000000054 0.000000301 0.000000555 20 6 -0.000000331 0.000000943 0.000000699 21 6 0.000000570 0.000000107 0.000001408 22 6 0.000000312 -0.000001266 -0.000000771 23 6 -0.000000276 0.000000684 0.000000695 24 6 0.000000017 -0.000000372 -0.000000801 25 6 0.000000722 0.000000703 0.000001844 26 6 0.000000216 -0.000000730 -0.000000973 27 6 -0.000000095 -0.000000054 -0.000000672 28 6 0.000000178 -0.000000564 -0.000001271 29 6 -0.000000041 0.000000030 -0.000000683 30 6 -0.000000012 -0.000000279 -0.000000946 31 6 -0.000000401 -0.000000277 -0.000000895 32 1 -0.000000001 -0.000000155 -0.000000283 33 1 0.000000305 -0.000000379 0.000000364 34 1 0.000000379 -0.000000497 0.000000455 35 1 -0.000000425 0.000000456 -0.000000577 36 1 -0.000000389 0.000000496 -0.000000480 37 1 -0.000000340 0.000000181 -0.000000918 38 1 -0.000000110 0.000000405 0.000000549 39 1 -0.000000458 0.000000898 0.000000484 40 1 0.000000055 0.000000130 0.000000628 41 1 -0.000000507 0.000001250 0.000000811 42 1 0.000000495 -0.000000451 0.000001250 43 1 0.000000460 -0.000001234 -0.000000842 44 1 0.000000113 0.000000524 0.000001716 45 1 0.000000293 -0.000001043 -0.000001125 46 1 -0.000000246 0.000000169 -0.000000474 47 1 0.000000132 -0.000000893 -0.000001278 48 1 -0.000000340 0.000000287 -0.000000576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001844 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000079 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= -7.73D-12 DEPred=-1.26D-11 R= 6.13D-01 Trust test= 6.13D-01 RLast= 4.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.50802022D-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= 2.19664422D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59496 0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 -0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 -0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.324204D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664354 2.622778 2 9 0 -3.555858 -0.969151 1.768328 3 9 0 -6.961802 -0.893003 -1.449310 4 8 0 -0.770950 0.251612 -1.224649 5 7 0 -2.109181 1.983784 0.749156 6 7 0 1.548947 -1.080064 0.259552 7 7 0 -1.832932 2.689726 -0.368475 8 7 0 -3.694840 3.487526 0.625657 9 7 0 8.590544 0.979947 -1.725827 10 6 0 -1.492862 -0.226074 -0.115070 11 6 0 -0.877925 -1.596617 0.293748 12 6 0 -1.355143 0.789134 1.047541 13 6 0 -2.971500 -0.419446 -0.464915 14 6 0 -0.803460 -2.546269 -0.903091 15 6 0 0.481910 -1.425968 0.908984 16 6 0 -3.932428 -0.776919 0.480836 17 6 0 -3.422342 -0.231616 -1.772450 18 6 0 2.645814 -0.977193 1.082638 19 6 0 -5.275401 -0.941815 0.182391 20 6 0 -4.759803 -0.387368 -2.124204 21 6 0 -3.227310 2.461602 1.316817 22 6 0 2.399123 -1.256181 2.404365 23 6 0 -5.667097 -0.739856 -1.134747 24 6 0 3.931039 -0.573819 0.499591 25 6 0 -2.812061 3.580259 -0.395596 26 6 0 5.129834 -0.655465 1.223754 27 6 0 3.964133 -0.089742 -0.816949 28 6 0 6.329474 -0.255679 0.656723 29 6 0 5.158998 0.311264 -1.394574 30 6 0 6.349591 0.232023 -0.658468 31 6 0 7.584893 0.644184 -1.247529 32 1 0 -1.542627 -2.019841 1.054490 33 1 0 -0.300467 1.052204 1.158511 34 1 0 -1.726054 0.385124 1.988289 35 1 0 -0.126059 -2.143081 -1.657133 36 1 0 -1.792339 -2.676697 -1.350646 37 1 0 -0.432879 -3.524742 -0.586509 38 1 0 -0.969627 1.204781 -1.298545 39 1 0 -2.689626 0.037814 -2.525139 40 1 0 -5.988798 -1.215329 0.951070 41 1 0 -5.101265 -0.239673 -3.142966 42 1 0 -3.649790 2.040190 2.217961 43 1 0 3.081137 -1.233081 3.242845 44 1 0 -2.880773 4.322631 -1.178456 45 1 0 5.131368 -1.047005 2.236281 46 1 0 3.035153 -0.032118 -1.374384 47 1 0 7.254509 -0.322877 1.220357 48 1 0 5.179393 0.688057 -2.412253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443492 0.000000 3 F 8.753989 4.686091 0.000000 4 O 4.558910 4.266601 6.299783 0.000000 5 N 4.998819 3.442588 6.054511 2.947404 0.000000 6 N 2.562469 5.324260 8.682630 3.059108 4.796747 7 N 5.879765 4.574033 6.348973 2.793785 1.350469 8 N 7.090662 4.602932 5.845303 4.737499 2.188791 9 N 9.348452 12.788401 15.667160 9.403150 11.028026 10 C 3.819700 2.890554 5.668712 1.407305 2.451573 11 C 2.841766 3.120806 6.367644 2.394353 3.813484 12 C 3.595569 2.907619 6.363842 2.406878 1.443882 13 C 4.992521 2.372978 4.137125 2.422795 2.827204 14 C 3.952145 4.147225 6.399752 2.816486 4.995619 15 C 1.750776 4.153399 7.826523 2.989369 4.285523 16 C 5.224041 1.355136 3.593891 3.736509 3.319293 17 C 6.226580 3.619240 3.615195 2.750177 3.604288 18 C 2.538183 6.239468 9.936002 4.302071 5.611468 19 C 6.539889 2.339395 2.347080 4.867659 4.348023 20 C 7.383136 4.115794 2.357955 4.138652 4.572129 21 C 5.877037 3.475899 5.731603 4.168549 1.341924 22 C 1.713894 5.995725 10.129641 5.049014 5.793263 23 C 7.492606 3.596909 1.341143 4.996333 4.860666 24 C 3.977812 7.603921 11.070415 5.075731 6.564136 25 C 7.021199 5.092439 6.191990 3.991661 2.086440 26 C 4.708228 8.708398 12.385853 6.452652 7.719729 27 C 4.964739 8.000455 10.973658 4.764846 6.605856 28 C 6.082119 9.973189 13.472179 7.362943 8.731245 29 C 6.284174 9.359066 12.180602 5.932682 7.760111 30 C 6.762410 10.268889 13.382239 7.143042 8.752194 31 C 8.187733 11.653951 14.629081 8.365091 9.987810 32 H 2.799490 2.380465 6.075051 3.308997 4.055025 33 H 3.259602 3.880118 7.413362 2.557684 2.075297 34 H 3.275439 2.287056 6.392477 3.354552 2.058628 35 H 4.394591 4.987526 6.952214 2.517436 5.172429 36 H 4.824002 3.969095 5.469429 3.103885 5.121489 37 H 3.893231 4.672184 7.092060 3.844784 5.910825 38 H 5.153849 4.562925 6.350559 0.976454 2.469516 39 H 6.420445 4.494241 4.502813 2.327724 3.852886 40 H 6.956526 2.578316 2.610068 5.840514 5.032547 41 H 8.336566 5.200119 2.599406 4.761610 5.389337 42 H 5.765092 3.044195 5.746471 4.830972 2.129330 43 H 2.451460 6.803937 11.090203 6.082877 6.595916 44 H 7.966690 6.094443 6.628047 4.585486 3.127499 45 H 4.442548 8.700169 12.643262 6.964324 7.988915 46 H 4.885519 7.361800 10.034234 3.819600 5.919245 47 H 6.788878 10.843523 14.476038 8.409286 9.655124 48 H 7.107344 9.824877 12.281516 6.083377 8.049641 6 7 8 9 10 6 N 0.000000 7 N 5.103218 0.000000 8 N 6.963779 2.256432 0.000000 9 N 7.600623 10.649629 12.757276 0.000000 10 C 3.181548 2.946481 4.380435 10.282223 0.000000 11 C 2.481472 4.441094 5.821828 10.018447 1.556813 12 C 3.542396 2.417774 3.596315 10.326891 1.549606 13 C 4.625550 3.312490 4.120315 11.714481 1.531716 14 C 3.005880 5.362953 6.863223 10.067691 2.545497 15 C 1.296140 4.891762 6.455071 8.858928 2.527480 16 C 5.494209 4.140874 4.273512 12.836697 2.570995 17 C 5.437151 3.609932 4.433643 12.073918 2.543586 18 C 1.375198 5.967511 7.768297 6.859861 4.373479 19 C 6.826184 5.034097 4.723739 14.127947 3.861135 20 C 6.779561 4.595395 4.869361 13.426095 3.838689 21 C 6.039357 2.199213 1.322424 12.292870 3.504599 22 C 2.313879 6.416316 7.924831 7.771259 4.749339 23 C 7.357385 5.200964 4.985937 14.373150 4.327580 24 C 2.447093 6.680391 8.640860 5.392371 5.469684 25 C 6.416091 1.323813 1.353091 11.770750 4.038212 26 C 3.732656 7.887053 9.767137 4.832299 6.770298 27 C 2.823600 6.444573 8.575420 4.834664 5.503637 28 C 4.867319 8.737924 10.700440 3.509381 7.860375 29 C 4.207659 7.456342 9.620832 3.511748 6.795080 30 C 5.060683 8.548572 10.636629 2.592396 7.874593 31 C 6.455770 9.677417 11.782436 1.163117 9.189421 32 H 3.327602 4.928400 5.928491 10.927491 2.141949 33 H 2.962267 2.713229 4.211472 9.347444 2.162824 34 H 3.982579 3.298021 3.918900 10.980923 2.202739 35 H 2.758502 5.284891 7.046351 9.259438 2.814432 36 H 4.038090 5.455713 6.747068 11.014357 2.760776 37 H 3.258819 6.373954 7.828258 10.149504 3.496716 38 H 3.740508 1.953301 4.042309 9.572356 1.929180 39 H 5.193232 3.523884 4.778962 11.347632 2.703759 40 H 7.570607 5.853364 5.242612 14.984733 4.725327 41 H 7.517227 5.192416 5.483845 13.818878 4.710511 42 H 6.371673 3.226844 2.152265 12.903618 3.902732 43 H 3.357239 7.251077 8.663006 7.742013 5.762910 44 H 7.132980 2.102480 2.148238 11.960948 4.873173 45 H 4.091734 8.321621 10.052762 5.636731 7.076949 46 H 2.444739 5.667322 7.853717 5.657752 4.703872 47 H 5.835231 9.704728 11.608665 3.487455 8.849251 48 H 4.841997 7.573401 9.788664 3.491752 7.115594 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529643 3.903106 3.068513 0.000000 15 C 1.502261 2.881084 3.850548 2.488145 0.000000 16 C 3.168106 3.068562 1.394853 3.851791 4.482294 17 C 3.550558 3.642471 1.395775 3.601659 4.884644 18 C 3.663709 4.373648 5.853222 4.278155 2.216762 19 C 4.447354 4.371852 2.449456 4.873479 5.823141 20 C 4.730513 4.799566 2.439733 4.669542 6.144467 21 C 4.799523 2.524810 3.397123 5.990143 5.388677 22 C 3.912754 4.485398 6.146257 4.781227 2.437355 23 C 5.070583 5.068840 2.795994 5.193434 6.515971 24 C 4.920836 5.486494 6.971309 5.317289 3.576347 25 C 5.569213 3.463472 4.003482 6.467332 6.133066 26 C 6.151735 6.646265 8.278823 6.580470 4.721859 27 C 5.191324 5.704686 6.952383 5.363943 4.109772 28 C 7.340059 7.765161 9.369792 7.652357 5.968854 29 C 6.552471 6.973257 8.216033 6.630080 5.495408 30 C 7.515825 7.910990 9.345834 7.677557 6.295675 31 C 8.889095 9.231067 10.638666 8.981208 7.706390 32 H 1.095297 2.815234 2.628979 2.157688 2.114854 33 H 2.845615 1.092639 3.454805 4.177584 2.610692 34 H 2.741914 1.088946 2.866475 4.219517 3.052877 35 H 2.160986 4.174182 3.533955 1.090877 2.732917 36 H 2.169506 4.237267 2.696316 1.093251 3.441287 37 H 2.165775 4.704277 4.012760 1.093144 2.734628 38 H 3.223606 2.413608 2.709345 3.775496 3.728402 39 H 3.728237 3.887078 2.129099 3.586941 4.898418 40 H 5.167057 5.049548 3.426738 5.665425 6.474272 41 H 5.611497 5.714213 3.426394 5.367360 6.999817 42 H 4.961068 2.863638 3.702392 6.235235 5.549650 43 H 4.950102 5.346896 7.144501 5.831239 3.498585 44 H 6.419991 4.446146 4.796319 7.181424 6.979358 45 H 6.339330 6.845388 8.564272 6.879363 4.850030 46 H 4.532383 5.080834 6.087449 4.612811 3.698059 47 H 8.283568 8.682888 10.364397 8.624580 6.868906 48 H 7.016643 7.394630 8.453150 6.966560 6.129116 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608747 6.747586 0.000000 19 C 1.385581 2.785608 7.972285 0.000000 20 C 2.760894 1.391686 8.091655 2.427681 0.000000 21 C 3.418197 4.103052 6.809826 4.130961 4.722900 22 C 6.634621 7.237746 1.373191 7.995893 8.515456 23 C 2.370772 2.388284 8.606835 1.388908 1.387969 24 C 7.866112 7.703992 1.467808 9.219250 9.080187 25 C 4.583487 4.098605 7.262503 5.181820 4.745929 26 C 9.093474 9.071747 2.508741 10.461135 10.444406 27 C 8.031945 7.449370 2.476685 9.332400 8.826355 28 C 10.276637 10.049845 3.777743 11.634814 11.433414 29 C 9.346407 8.606794 3.756700 10.627027 9.970108 30 C 10.394032 9.846146 4.267507 11.714323 11.222774 31 C 11.732667 11.054492 5.696758 13.036380 12.418702 32 H 2.754103 3.837013 4.316358 3.981997 4.808252 33 H 4.122629 4.470439 3.578377 5.447832 5.721385 34 H 2.913905 4.171441 4.667905 4.197606 5.168459 35 H 4.574468 3.812148 4.068036 5.598447 4.977175 36 H 3.397568 2.968711 5.339137 4.182313 3.826913 37 H 4.575653 4.603044 4.330636 5.541907 5.561465 38 H 3.983908 2.881603 4.847933 5.033958 4.193099 39 H 3.353242 1.084438 6.520216 3.869964 2.151083 40 H 2.154526 3.869361 8.638897 1.083796 3.413687 41 H 3.845355 2.167294 8.855331 3.403135 1.084567 42 H 3.321684 4.597414 7.073060 3.959609 5.097015 43 H 7.551614 8.273534 2.218441 8.904097 9.539433 44 H 5.464855 4.624640 7.983974 5.941426 5.158419 45 H 9.236175 9.481600 2.741121 10.608033 10.829783 46 H 7.248707 6.472828 2.661148 8.503905 7.838990 47 H 11.220544 11.088750 4.656949 12.588054 12.471325 48 H 9.671680 8.674387 4.626699 10.894557 10.001356 21 22 23 24 25 21 C 0.000000 22 C 6.830916 0.000000 23 C 4.712967 8.823594 0.000000 24 C 7.818159 2.537824 9.737703 0.000000 25 C 2.087147 7.641163 5.230771 7.970391 0.000000 26 C 8.920012 3.035043 11.051849 1.402920 9.145346 27 C 7.923330 3.766524 9.658377 1.403105 7.717723 28 C 9.957483 4.416211 12.139255 2.424540 9.969427 29 C 9.072252 4.950327 10.880106 2.424688 8.673066 30 C 10.029447 5.215544 12.065330 2.799977 9.757851 31 C 11.259779 6.621173 13.324546 4.229256 10.837112 32 H 4.794821 4.235886 4.841733 5.688578 5.922444 33 H 3.252364 3.764117 6.105016 4.580805 3.887727 34 H 2.648849 4.459158 5.152742 5.927774 4.131732 35 H 6.298035 4.864042 5.739777 4.855315 6.446914 36 H 5.964614 5.803992 4.337248 6.372011 6.411042 37 H 6.875158 4.702332 5.954259 5.378786 7.495198 38 H 3.676527 5.578203 5.086715 5.514820 3.138914 39 H 4.574328 7.202069 3.376877 7.304539 4.135077 40 H 4.612961 8.512987 2.163377 9.950806 5.907862 41 H 5.540601 9.384135 2.145529 9.744865 5.232626 42 H 1.080805 6.891309 4.799878 8.200903 3.147107 43 H 7.560210 1.081076 9.794804 2.946592 8.434233 44 H 3.132077 8.475674 5.778779 8.555224 1.081067 45 H 9.111709 2.745391 11.316582 2.163512 9.562239 46 H 7.258074 4.022662 8.734271 2.146586 6.942421 47 H 10.845790 5.084065 13.141092 3.409975 10.917034 48 H 9.366113 5.891500 11.014414 3.410213 8.734706 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812629 6.127967 8.077157 7.506247 8.384046 33 H 5.692852 4.836662 6.776317 6.072314 6.942434 34 H 6.976427 6.361846 8.189947 7.671581 8.499694 35 H 6.175509 4.653147 7.112673 5.833058 6.969397 36 H 7.656983 6.333572 8.709461 7.566434 8.673568 37 H 6.515641 5.584446 7.613266 6.829129 7.753732 38 H 6.857545 5.123447 7.696291 6.194161 7.411269 39 H 8.699355 6.870712 9.568414 7.934346 9.231989 40 H 11.136058 10.171218 12.359102 11.493732 12.526823 41 H 11.131779 9.360249 12.045733 10.422735 11.726778 42 H 9.237791 8.468713 10.358291 9.676483 10.560820 43 H 2.933859 4.309158 4.265564 5.311136 5.296184 44 H 9.732517 8.151838 10.447845 8.987530 10.109554 45 H 1.085596 3.406025 2.134633 3.876695 3.391098 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783044 0.000000 33 H 8.254358 3.315304 0.000000 34 H 9.860597 2.586404 1.779276 0.000000 35 H 8.209470 3.061822 4.262407 4.716027 0.000000 36 H 9.948435 2.505692 4.735636 4.530743 1.776280 37 H 9.060991 2.487799 4.900108 4.856844 1.774644 38 H 8.573020 4.032777 2.551113 3.470921 3.471076 39 H 10.371389 4.285242 4.506256 4.628188 3.475861 40 H 13.875760 4.519554 6.127140 4.669931 6.483453 41 H 12.857390 5.783730 6.574139 6.173508 5.530220 42 H 11.839618 4.719921 3.649179 2.548087 6.703192 43 H 6.631094 5.175624 4.582819 5.225092 5.926550 44 H 11.093508 6.855920 4.776514 5.183204 7.044361 45 H 4.584413 6.847281 5.922255 7.009760 6.633294 46 H 4.601479 5.550364 4.326393 5.843864 3.811741 47 H 2.671109 8.960849 7.679345 9.041101 8.128092 48 H 2.673001 8.033466 6.550712 8.194006 6.060806 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968052 4.812845 0.000000 39 H 3.090813 4.641443 2.413450 0.000000 40 H 5.004375 6.210135 6.009141 4.953679 0.000000 41 H 4.483357 6.254676 4.749607 2.504937 4.301250 42 H 6.199524 7.012990 4.499666 5.237215 4.204090 43 H 6.850909 5.680138 6.555615 8.257513 9.355013 44 H 7.085544 8.241593 3.658947 4.495526 6.698037 45 H 7.966157 6.713283 7.401869 9.220407 11.195454 46 H 5.504456 4.984618 4.192128 5.839711 9.393584 47 H 9.695153 8.521305 8.735847 10.632247 13.276075 48 H 7.813682 7.251111 6.270390 7.896646 11.817923 41 42 43 44 45 41 H 0.000000 42 H 6.003674 0.000000 43 H 10.426751 7.554473 0.000000 44 H 5.441003 4.163721 9.271366 0.000000 45 H 11.588566 9.308052 2.291559 10.231707 0.000000 46 H 8.329001 7.866884 4.771083 7.348498 4.296628 47 H 13.103842 11.201921 4.726094 11.404341 2.462558 48 H 10.348263 10.060895 6.330370 8.927411 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864663 0.0631278 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3646416390 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3102977097 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= -0.000000 0.000000 -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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1883. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3024 2443. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2940. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2292 1769. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000506 -0.000001638 -0.000000721 2 9 0.000000132 -0.000000224 0.000000329 3 9 -0.000000320 0.000000894 0.000000881 4 8 -0.000000518 0.000000197 0.000000144 5 7 0.000000246 -0.000000092 0.000001144 6 7 0.000000117 -0.000000680 -0.000000532 7 7 0.000000576 0.000000704 0.000001445 8 7 0.000001083 0.000000698 0.000002129 9 7 -0.000000195 -0.000000112 -0.000001095 10 6 0.000000019 -0.000000005 0.000000294 11 6 -0.000000138 0.000000073 -0.000000362 12 6 0.000000194 -0.000000140 0.000000468 13 6 0.000000056 0.000000394 0.000000165 14 6 -0.000000281 0.000000343 -0.000000540 15 6 0.000000001 0.000000325 -0.000000350 16 6 0.000000038 0.000000053 0.000000500 17 6 -0.000000176 0.000000732 0.000000594 18 6 0.000000114 -0.000000752 -0.000000777 19 6 0.000000024 0.000000323 0.000000642 20 6 -0.000000396 0.000000929 0.000000656 21 6 0.000000076 -0.000000461 0.000000831 22 6 0.000000247 -0.000000280 -0.000000658 23 6 -0.000000189 0.000000762 0.000000707 24 6 0.000000085 -0.000000534 -0.000000777 25 6 -0.000000684 -0.000000359 0.000000948 26 6 0.000000136 -0.000000724 -0.000001011 27 6 -0.000000179 -0.000000059 -0.000000669 28 6 0.000000026 -0.000000747 -0.000000910 29 6 -0.000000315 0.000000023 -0.000000746 30 6 -0.000000062 -0.000000245 -0.000000990 31 6 -0.000000023 -0.000000154 -0.000001079 32 1 0.000000098 -0.000000286 -0.000000366 33 1 0.000000234 -0.000000272 0.000000372 34 1 0.000000332 -0.000000416 0.000000384 35 1 -0.000000395 0.000000489 -0.000000583 36 1 -0.000000403 0.000000522 -0.000000439 37 1 -0.000000332 0.000000199 -0.000000941 38 1 -0.000000133 0.000000454 0.000000452 39 1 -0.000000320 0.000000925 0.000000443 40 1 0.000000084 0.000000143 0.000000639 41 1 -0.000000519 0.000001260 0.000000748 42 1 0.000000532 -0.000000360 0.000001174 43 1 0.000000438 -0.000001071 -0.000000815 44 1 0.000000169 0.000000529 0.000001758 45 1 0.000000303 -0.000000996 -0.000001114 46 1 -0.000000176 0.000000169 -0.000000478 47 1 0.000000221 -0.000000873 -0.000001229 48 1 -0.000000334 0.000000341 -0.000000666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002129 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000596 RMS 0.000000114 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= -1.55D-11 DEPred=-2.32D-11 R= 6.65D-01 Trust test= 6.65D-01 RLast= 5.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-3.36041915D-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= 2.19664425D-03 Quartic linear search produced a step of -0.30171. Iteration 1 RMS(Cart)= 0.00002902 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 -0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 -0.00000 0.00000 3.23879 R3 2.56084 -0.00000 -0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 -0.00000 -0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 -0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 -0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 -0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 -0.00000 0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 -0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 0.00000 -0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 -0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 -0.00000 0.00000 2.83886 R21 2.06981 -0.00000 -0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 -0.00000 -0.00000 0.00000 0.00000 2.06479 R23 2.05781 -0.00000 -0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 -0.00000 -0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 0.00000 0.00000 -0.00000 0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 -0.00000 0.00000 0.00000 2.06574 R29 2.61837 -0.00000 -0.00000 0.00000 0.00000 2.61837 R30 2.62991 0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59496 -0.00000 -0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 -0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 0.00000 -0.00000 0.00000 0.00000 2.62288 R37 2.04953 0.00000 0.00000 -0.00000 0.00000 2.04953 R38 2.04242 -0.00000 -0.00000 0.00000 -0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 -0.00000 -0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 -0.00000 0.00000 0.00000 2.61881 R44 2.05148 -0.00000 -0.00000 0.00000 0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 -0.00000 -0.00000 0.00000 0.00000 2.05021 R47 2.65100 0.00000 0.00000 -0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 -0.00000 0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 -0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 0.00000 0.00000 0.00000 0.00000 2.09060 A4 1.91176 -0.00000 -0.00000 0.00000 0.00000 1.91176 A5 2.26832 0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 0.00000 -0.00000 0.00000 0.00000 1.78985 A8 1.78952 0.00000 0.00000 -0.00000 0.00000 1.78952 A9 1.87889 -0.00000 -0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 -0.00000 -0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 -0.00000 0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 -0.00000 -0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 -0.00000 -0.00000 -0.00000 -0.00000 1.92505 A19 1.91038 0.00000 -0.00000 0.00000 0.00000 1.91038 A20 1.88471 -0.00000 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00000 3.13945 D101 -3.12983 0.00000 0.00000 0.00000 0.00000 -3.12983 D102 0.02595 0.00000 0.00000 0.00000 0.00000 0.02596 D103 0.00896 0.00000 -0.00000 0.00000 0.00000 0.00896 D104 -3.11844 -0.00000 -0.00000 0.00000 0.00000 -3.11844 D105 3.13140 -0.00000 -0.00000 -0.00000 -0.00000 3.13140 D106 -0.00692 -0.00000 -0.00000 -0.00000 -0.00000 -0.00692 D107 -0.00746 -0.00000 0.00000 -0.00000 -0.00000 -0.00746 D108 3.13740 0.00000 0.00000 -0.00000 -0.00000 3.13740 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13922 -0.00000 -0.00000 0.00000 0.00000 -3.13922 D111 3.12324 0.00000 0.00000 -0.00000 -0.00000 3.12324 D112 -0.01164 0.00000 0.00000 -0.00000 -0.00000 -0.01164 D113 0.00137 0.00000 -0.00000 0.00000 0.00000 0.00137 D114 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13818 D115 3.13963 -0.00000 -0.00000 0.00000 0.00000 3.13963 D116 0.00008 -0.00000 -0.00000 0.00000 0.00000 0.00008 D117 -0.00189 -0.00000 -0.00000 -0.00000 -0.00000 -0.00189 D118 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D119 3.13304 0.00000 0.00000 -0.00000 -0.00000 3.13304 D120 -0.00560 -0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 0.00000 0.00000 -0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 -0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-6.078825D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748942 -1.664309 2.622794 2 9 0 -3.555879 -0.969160 1.768319 3 9 0 -6.961784 -0.893027 -1.449361 4 8 0 -0.770945 0.251628 -1.224623 5 7 0 -2.109209 1.983788 0.749173 6 7 0 1.548954 -1.080066 0.259557 7 7 0 -1.832955 2.689733 -0.368455 8 7 0 -3.694869 3.487528 0.625670 9 7 0 8.590555 0.979904 -1.725857 10 6 0 -1.492865 -0.226066 -0.115053 11 6 0 -0.877921 -1.596606 0.293767 12 6 0 -1.355166 0.789142 1.047562 13 6 0 -2.971496 -0.419446 -0.464915 14 6 0 -0.803457 -2.546259 -0.903071 15 6 0 0.481916 -1.425951 0.908997 16 6 0 -3.932434 -0.776928 0.480823 17 6 0 -3.422324 -0.231616 -1.772456 18 6 0 2.645821 -0.977181 1.082640 19 6 0 -5.275402 -0.941832 0.182361 20 6 0 -4.759779 -0.387375 -2.124227 21 6 0 -3.227341 2.461602 1.316829 22 6 0 2.399130 -1.256137 2.404373 23 6 0 -5.667084 -0.739872 -1.134781 24 6 0 3.931048 -0.573821 0.499584 25 6 0 -2.812089 3.580262 -0.395581 26 6 0 5.129848 -0.655496 1.223734 27 6 0 3.964136 -0.089727 -0.816950 28 6 0 6.329489 -0.255721 0.656698 29 6 0 5.159001 0.311269 -1.394580 30 6 0 6.349600 0.231999 -0.658486 31 6 0 7.584903 0.644150 -1.247554 32 1 0 -1.542619 -2.019831 1.054512 33 1 0 -0.300493 1.052218 1.158544 34 1 0 -1.726084 0.385127 1.988304 35 1 0 -0.126064 -2.143067 -1.657119 36 1 0 -1.792337 -2.676697 -1.350618 37 1 0 -0.432864 -3.524728 -0.586490 38 1 0 -0.969631 1.204795 -1.298523 39 1 0 -2.689600 0.037822 -2.525135 40 1 0 -5.988807 -1.215353 0.951031 41 1 0 -5.101230 -0.239680 -3.142992 42 1 0 -3.649824 2.040186 2.217970 43 1 0 3.081145 -1.233017 3.242853 44 1 0 -2.880798 4.322636 -1.178439 45 1 0 5.131385 -1.047052 2.236256 46 1 0 3.035152 -0.032082 -1.374375 47 1 0 7.254529 -0.322942 1.220321 48 1 0 5.179392 0.688075 -2.412254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443517 0.000000 3 F 8.754006 4.686091 0.000000 4 O 4.558892 4.266602 6.299780 0.000000 5 N 4.998809 3.442588 6.054511 2.947405 0.000000 6 N 2.562470 5.324282 8.682629 3.059106 4.796777 7 N 5.879749 4.574032 6.348969 2.793786 1.350469 8 N 7.090655 4.602937 5.845319 4.737506 2.188791 9 N 9.348450 12.788431 15.667149 9.403153 11.028077 10 C 3.819692 2.890555 5.668712 1.407305 2.451574 11 C 2.841767 3.120810 6.367645 2.394352 3.813487 12 C 3.595560 2.907620 6.363842 2.406878 1.443882 13 C 4.992524 2.372978 4.137125 2.422793 2.827204 14 C 3.952151 4.147215 6.399735 2.816492 4.995620 15 C 1.750777 4.153417 7.826527 2.989359 4.285532 16 C 5.224057 1.355136 3.593891 3.736507 3.319294 17 C 6.226579 3.619240 3.615195 2.750174 3.604288 18 C 2.538183 6.239495 9.936004 4.302060 5.611492 19 C 6.539909 2.339395 2.347080 4.867657 4.348023 20 C 7.383141 4.115794 2.357955 4.138648 4.572128 21 C 5.877033 3.475904 5.731614 4.168554 1.341924 22 C 1.713894 5.995753 10.129651 5.048995 5.793265 23 C 7.492619 3.596909 1.341143 4.996331 4.860666 24 C 3.977811 7.603949 11.070414 5.075726 6.564172 25 C 7.021186 5.092439 6.191990 3.991664 2.086440 26 C 4.708228 8.708433 12.385855 6.452649 7.719777 27 C 4.964738 8.000477 10.973648 4.764841 6.605885 28 C 6.082118 9.973224 13.472178 7.362943 8.731298 29 C 6.284173 9.359090 12.180590 5.932681 7.760146 30 C 6.762408 10.268918 13.382231 7.143043 8.752241 31 C 8.187731 11.653981 14.629072 8.365094 9.987860 32 H 2.799492 2.380472 6.075065 3.308998 4.055024 33 H 3.259581 3.880120 7.413362 2.557686 2.075297 34 H 3.275443 2.287058 6.392478 3.354552 2.058627 35 H 4.394599 4.987515 6.952181 2.517437 5.172429 36 H 4.824006 3.969072 5.469406 3.103902 5.121489 37 H 3.893241 4.672181 7.092051 3.844786 5.910826 38 H 5.153832 4.562924 6.350551 0.976455 2.469519 39 H 6.420436 4.494241 4.502813 2.327721 3.852886 40 H 6.956552 2.578315 2.610069 5.840512 5.032547 41 H 8.336568 5.200119 2.599406 4.761606 5.389336 42 H 5.765095 3.044204 5.746489 4.830977 2.129329 43 H 2.451460 6.803966 11.090216 6.082854 6.595911 44 H 7.966675 6.094442 6.628045 4.585490 3.127499 45 H 4.442547 8.700206 12.643268 6.964320 7.988968 46 H 4.885517 7.361815 10.034220 3.819592 5.919259 47 H 6.788877 10.843561 14.476040 8.409287 9.655183 48 H 7.107343 9.824896 12.281499 6.083376 8.049671 6 7 8 9 10 6 N 0.000000 7 N 5.103243 0.000000 8 N 6.963808 2.256432 0.000000 9 N 7.600624 10.649677 12.757331 0.000000 10 C 3.181558 2.946482 4.380441 10.282237 0.000000 11 C 2.481472 4.441095 5.821835 10.018449 1.556814 12 C 3.542429 2.417775 3.596316 10.326936 1.549607 13 C 4.625554 3.312488 4.120327 11.714486 1.531715 14 C 3.005871 5.362956 6.863228 10.067684 2.545497 15 C 1.296140 4.891764 6.455081 8.858929 2.527481 16 C 5.494221 4.140872 4.273523 12.836711 2.570995 17 C 5.437145 3.609929 4.433657 12.073906 2.543585 18 C 1.375198 5.967526 7.768320 6.859861 4.373484 19 C 6.826192 5.034093 4.723752 14.127955 3.861135 20 C 6.779554 4.595391 4.869378 13.426078 3.838688 21 C 6.039390 2.199213 1.322424 12.292926 3.504604 22 C 2.313880 6.416309 7.924832 7.771256 4.749335 23 C 7.357385 5.200960 4.985953 14.373143 4.327580 24 C 2.447094 6.680419 8.640894 5.392371 5.469693 25 C 6.416117 1.323813 1.353091 11.770802 4.038215 26 C 3.732653 7.887094 9.767187 4.832299 6.770309 27 C 2.823604 6.444595 8.575445 4.834664 5.503644 28 C 4.867318 8.737970 10.700496 3.509381 7.860388 29 C 4.207662 7.456371 9.620865 3.511748 6.795089 30 C 5.060684 8.548613 10.636676 2.592396 7.874605 31 C 6.455771 9.677462 11.782488 1.163117 9.189434 32 H 3.327602 4.928399 5.928498 10.927491 2.141950 33 H 2.962308 2.713230 4.211469 9.347499 2.162824 34 H 3.982617 3.298021 3.918899 10.980975 2.202739 35 H 2.758496 5.284892 7.046353 9.259434 2.814428 36 H 4.038084 5.455718 6.747074 11.014354 2.760779 37 H 3.258799 6.373956 7.828265 10.149481 3.496717 38 H 3.740517 1.953303 4.042315 9.572374 1.929180 39 H 5.193219 3.523881 4.778976 11.347610 2.703758 40 H 7.570619 5.853361 5.242623 14.984748 4.725327 41 H 7.517216 5.192411 5.483863 13.818850 4.710510 42 H 6.371707 3.226844 2.152265 12.903676 3.902739 43 H 3.357239 7.251061 8.662999 7.742008 5.762902 44 H 7.133002 2.102480 2.148238 11.960997 4.873175 45 H 4.091728 8.321665 10.052818 5.636732 7.076960 46 H 2.444746 5.667328 7.853726 5.657752 4.703876 47 H 5.835228 9.704781 11.608729 3.487455 8.849265 48 H 4.842002 7.573425 9.788689 3.491752 7.115603 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522062 0.000000 14 C 1.529642 3.903108 3.068503 0.000000 15 C 1.502261 2.881094 3.850551 2.488144 0.000000 16 C 3.168108 3.068563 1.394853 3.851778 4.482303 17 C 3.550557 3.642470 1.395775 3.601648 4.884640 18 C 3.663709 4.373674 5.853226 4.278150 2.216762 19 C 4.447356 4.371852 2.449456 4.873463 5.823150 20 C 4.730513 4.799565 2.439733 4.669528 6.144465 21 C 4.799529 2.524810 3.397132 5.990145 5.388690 22 C 3.912754 4.485403 6.146259 4.781230 2.437355 23 C 5.070584 5.068840 2.795994 5.193418 6.515975 24 C 4.920836 5.486529 6.971313 5.317282 3.576347 25 C 5.569216 3.463472 4.003484 6.467334 6.133070 26 C 6.151732 6.646308 8.278830 6.580455 4.721857 27 C 5.191328 5.704716 6.952384 5.363945 4.109774 28 C 7.340058 7.765206 9.369800 7.652343 5.968853 29 C 6.552475 6.973291 8.216034 6.630079 5.495410 30 C 7.515826 7.911032 9.345838 7.677549 6.295675 31 C 8.889097 9.231111 10.638671 8.981200 7.706391 32 H 1.095297 2.815229 2.628989 2.157688 2.114854 33 H 2.845616 1.092639 3.454805 4.177591 2.610701 34 H 2.741917 1.088946 2.866475 4.219517 3.052896 35 H 2.160986 4.174187 3.533935 1.090877 2.732919 36 H 2.169506 4.237267 2.696306 1.093251 3.441287 37 H 2.165775 4.704279 4.012756 1.093144 2.734624 38 H 3.223607 2.413611 2.709340 3.775500 3.728398 39 H 3.728236 3.887076 2.129099 3.586936 4.898409 40 H 5.167059 5.049549 3.426738 5.665409 6.474285 41 H 5.611497 5.714212 3.426394 5.367347 6.999812 42 H 4.961075 2.863638 3.702404 6.235238 5.549666 43 H 4.950102 5.346894 7.144502 5.831245 3.498585 44 H 6.419994 4.446146 4.796320 7.181427 6.979361 45 H 6.339324 6.845432 8.564281 6.879341 4.850025 46 H 4.532391 5.080854 6.087445 4.612822 3.698063 47 H 8.283566 8.682938 10.364407 8.624561 6.868904 48 H 7.016649 7.394660 8.453149 6.966566 6.129119 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608761 6.747579 0.000000 19 C 1.385581 2.785608 7.972297 0.000000 20 C 2.760894 1.391686 8.091648 2.427681 0.000000 21 C 3.418206 4.103062 6.809854 4.130972 4.722912 22 C 6.634636 7.237739 1.373191 7.995909 8.515453 23 C 2.370772 2.388284 8.606838 1.388908 1.387969 24 C 7.866126 7.703982 1.467808 9.219261 9.080177 25 C 4.583488 4.098607 7.262520 5.181820 4.745930 26 C 9.093493 9.071740 2.508740 10.461150 10.444398 27 C 8.031953 7.449356 2.476685 9.332404 8.826339 28 C 10.276655 10.049836 3.777742 11.634828 11.433404 29 C 9.346416 8.606779 3.756700 10.627030 9.970090 30 C 10.394046 9.846134 4.267507 11.714332 11.222759 31 C 11.732681 11.054480 5.696757 13.036389 12.418686 32 H 2.754114 3.837024 4.316357 3.982009 4.808265 33 H 4.122630 4.470438 3.578406 5.447833 5.721385 34 H 2.913906 4.171440 4.667941 4.197607 5.168460 35 H 4.574448 3.812122 4.068036 5.598422 4.977143 36 H 3.397545 2.968708 5.339134 4.182287 3.826902 37 H 4.575647 4.603039 4.330623 5.541900 5.561457 38 H 3.983904 2.881594 4.847932 5.033953 4.193091 39 H 3.353242 1.084438 6.520199 3.869964 2.151083 40 H 2.154526 3.869361 8.638914 1.083796 3.413688 41 H 3.845355 2.167294 8.855319 3.403135 1.084567 42 H 3.321699 4.597427 7.073092 3.959626 5.097031 43 H 7.551630 8.273526 2.218441 8.904115 9.539431 44 H 5.464855 4.624642 7.983987 5.941424 5.158419 45 H 9.236196 9.481595 2.741120 10.608052 10.829779 46 H 7.248710 6.472810 2.661148 8.503903 7.838970 47 H 11.220565 11.088743 4.656948 12.588071 12.471317 48 H 9.671686 8.674370 4.626699 10.894556 10.001334 21 22 23 24 25 21 C 0.000000 22 C 6.830924 0.000000 23 C 4.712979 8.823602 0.000000 24 C 7.818197 2.537823 9.737702 0.000000 25 C 2.087147 7.641159 5.230772 7.970421 0.000000 26 C 8.920066 3.035045 11.051852 1.402920 9.145391 27 C 7.923360 3.766521 9.658369 1.403105 7.717745 28 C 9.957541 4.416211 12.139257 2.424540 9.969478 29 C 9.072288 4.950323 10.880097 2.424688 8.673096 30 C 10.029497 5.215542 12.065326 2.799977 9.757896 31 C 11.259832 6.621171 13.324541 4.229256 10.837160 32 H 4.794824 4.235887 4.841747 5.688577 5.922446 33 H 3.252361 3.764115 6.105016 4.580848 3.887727 34 H 2.648848 4.459177 5.152743 5.927817 4.131731 35 H 6.298036 4.864049 5.739746 4.855312 6.446913 36 H 5.964614 5.803995 4.337227 6.372007 6.411047 37 H 6.875163 4.702336 5.954250 5.378767 7.495201 38 H 3.676531 5.578188 5.086708 5.514827 3.138917 39 H 4.574337 7.202053 3.376877 7.304520 4.135080 40 H 4.612970 8.513011 2.163377 9.950823 5.907861 41 H 5.540612 9.384128 2.145529 9.744847 5.232628 42 H 1.080805 6.891324 4.799896 8.200945 3.147107 43 H 7.560210 1.081076 9.794814 2.946590 8.434219 44 H 3.132076 8.475665 5.778778 8.555250 1.081067 45 H 9.111767 2.745396 11.316588 2.163512 9.562289 46 H 7.258089 4.022657 8.734258 2.146587 6.942426 47 H 10.845856 5.084066 13.141096 3.409975 10.917093 48 H 9.366143 5.891496 11.014400 3.410213 8.734728 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812624 6.127970 8.077154 7.506250 8.384046 33 H 5.692903 4.836701 6.776372 6.072358 6.942485 34 H 6.976480 6.361882 8.190001 7.671621 8.499743 35 H 6.175499 4.653152 7.112664 5.833062 6.969393 36 H 7.656970 6.333577 8.709449 7.566438 8.673564 37 H 6.515610 5.584439 7.613235 6.829117 7.753710 38 H 6.857558 5.123452 7.696307 6.194171 7.411284 39 H 8.699338 6.870689 9.568396 7.934323 9.231968 40 H 11.136080 10.171226 12.359123 11.493741 12.526838 41 H 11.131763 9.360225 12.045714 10.422707 11.726754 42 H 9.237849 8.468746 10.358352 9.676522 10.560873 43 H 2.933863 4.309151 4.265564 5.311128 5.296179 44 H 9.732558 8.151855 10.447893 8.987556 10.109595 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783044 0.000000 33 H 8.254411 3.315296 0.000000 34 H 9.860647 2.586398 1.779276 0.000000 35 H 8.209466 3.061822 4.262421 4.716030 0.000000 36 H 9.948431 2.505691 4.735642 4.530736 1.776280 37 H 9.060968 2.487802 4.900113 4.856846 1.774644 38 H 8.573038 4.032778 2.551118 3.470923 3.471076 39 H 10.371368 4.285251 4.506254 4.628188 3.475837 40 H 13.875774 4.519567 6.127140 4.669933 6.483428 41 H 12.857364 5.783744 6.574138 6.173508 5.530187 42 H 11.839674 4.719925 3.649176 2.548086 6.703194 43 H 6.631089 5.175626 4.582807 5.225107 5.926559 44 H 11.093554 6.855923 4.776515 5.183204 7.044359 45 H 4.584413 6.847272 5.922305 7.009815 6.633279 46 H 4.601479 5.550371 4.326420 5.843889 3.811756 47 H 2.671109 8.960844 7.679403 9.041160 8.128079 48 H 2.673001 8.033471 6.550752 8.194041 6.060814 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968065 4.812847 0.000000 39 H 3.090822 4.641440 2.413441 0.000000 40 H 5.004345 6.210127 6.009137 4.953679 0.000000 41 H 4.483350 6.254668 4.749598 2.504937 4.301250 42 H 6.199522 7.012995 4.499671 5.237226 4.204106 43 H 6.850914 5.680147 6.555593 8.257494 9.355041 44 H 7.085552 8.241596 3.658950 4.495529 6.698035 45 H 7.966137 6.713244 7.401883 9.220391 11.195481 46 H 5.504471 4.984624 4.192124 5.839685 9.393586 47 H 9.695137 8.521268 8.735866 10.632229 13.276100 48 H 7.813692 7.251107 6.270398 7.896621 11.817927 41 42 43 44 45 41 H 0.000000 42 H 6.003690 0.000000 43 H 10.426744 7.554482 0.000000 44 H 5.441003 4.163721 9.271346 0.000000 45 H 11.588553 9.308116 2.291572 10.231753 0.000000 46 H 8.328974 7.866902 4.771074 7.348498 4.296628 47 H 13.103824 11.201990 4.726098 11.404398 2.462559 48 H 10.348232 10.060927 6.330361 8.927430 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631276 0.0603655 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3633185204 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3089746279 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= 0.000001 0.000000 -0.000003 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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 1350 251. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 67. Iteration 1 A^-1*A deviation from orthogonality is 3.65D-15 for 1461 484. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000312 -0.000000866 -0.000000624 2 9 0.000000239 -0.000000263 0.000000198 3 9 -0.000000266 0.000000892 0.000000908 4 8 -0.000000219 0.000000397 0.000000097 5 7 0.000000506 -0.000000037 0.000000886 6 7 0.000000005 -0.000000018 -0.000000539 7 7 0.000000053 0.000000230 0.000001042 8 7 0.000000164 0.000000143 0.000001563 9 7 -0.000000254 -0.000000127 -0.000001064 10 6 0.000000067 0.000000057 0.000000309 11 6 -0.000000073 0.000000142 -0.000000417 12 6 0.000000227 -0.000000176 0.000000478 13 6 -0.000000117 0.000000337 0.000000378 14 6 -0.000000278 0.000000239 -0.000000615 15 6 0.000000063 -0.000000325 -0.000000284 16 6 -0.000000056 0.000000115 0.000000733 17 6 -0.000000370 0.000000683 0.000000341 18 6 0.000000044 -0.000000598 -0.000000694 19 6 0.000000033 0.000000316 0.000000610 20 6 -0.000000421 0.000000946 0.000000735 21 6 0.000000424 -0.000000392 0.000001337 22 6 0.000000357 -0.000000961 -0.000000725 23 6 -0.000000186 0.000000773 0.000000603 24 6 0.000000056 -0.000000412 -0.000000762 25 6 0.000000418 0.000000250 0.000001479 26 6 0.000000214 -0.000000720 -0.000000955 27 6 -0.000000135 -0.000000040 -0.000000793 28 6 0.000000041 -0.000000686 -0.000000928 29 6 -0.000000250 -0.000000021 -0.000000727 30 6 -0.000000116 -0.000000233 -0.000000994 31 6 -0.000000002 -0.000000170 -0.000001097 32 1 -0.000000084 -0.000000232 -0.000000385 33 1 0.000000226 -0.000000298 0.000000357 34 1 0.000000354 -0.000000510 0.000000389 35 1 -0.000000370 0.000000489 -0.000000583 36 1 -0.000000399 0.000000523 -0.000000452 37 1 -0.000000339 0.000000219 -0.000000918 38 1 -0.000000064 0.000000388 0.000000598 39 1 -0.000000387 0.000000869 0.000000482 40 1 0.000000072 0.000000138 0.000000645 41 1 -0.000000514 0.000001263 0.000000772 42 1 0.000000498 -0.000000323 0.000001254 43 1 0.000000454 -0.000001157 -0.000000859 44 1 0.000000105 0.000000562 0.000001710 45 1 0.000000287 -0.000001004 -0.000001107 46 1 -0.000000200 0.000000142 -0.000000491 47 1 0.000000220 -0.000000864 -0.000001227 48 1 -0.000000341 0.000000318 -0.000000663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001710 RMS 0.000000592 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 0.000000053 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= 5.46D-11 DEPred=-6.08D-12 R=-8.98D+00 Trust test=-8.98D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-6.03919803D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664430D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 -0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 -0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 -0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 -0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59495 -0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65149 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 -0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 -0.00000 0.00000 -0.00000 -0.00000 1.86151 A3 2.09060 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A4 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 -0.00000 0.00000 -0.00000 -0.00000 2.26832 A6 1.95702 -0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 -0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 -0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 -0.00000 0.00000 -0.00000 -0.00000 1.90030 A11 1.93689 0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 0.00000 0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 -0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 -0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 0.00000 0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 0.00000 0.00000 -0.00000 -0.00000 1.92505 A19 1.91038 -0.00000 0.00000 -0.00000 -0.00000 1.91038 A20 1.88471 0.00000 0.00000 0.00000 0.00000 1.88471 A21 1.91835 -0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 0.00000 0.00000 -0.00000 -0.00000 1.90272 A23 1.88349 0.00000 0.00000 0.00000 0.00000 1.88349 A24 1.89623 0.00000 0.00000 -0.00000 -0.00000 1.89623 A25 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90749 -0.00000 0.00000 0.00000 0.00000 1.90749 A27 2.14424 -0.00000 0.00000 -0.00000 -0.00000 2.14424 A28 2.10457 0.00000 0.00000 0.00000 0.00000 2.10457 A29 2.03435 0.00000 0.00000 0.00000 0.00000 2.03435 A30 1.91942 -0.00000 0.00000 -0.00000 -0.00000 1.91942 A31 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A32 1.92369 -0.00000 0.00000 -0.00000 -0.00000 1.92369 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A38 2.17768 -0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04553 0.00000 0.00000 0.00000 0.00000 2.04553 A41 2.15578 -0.00000 0.00000 -0.00000 -0.00000 2.15577 A42 2.13192 -0.00000 0.00000 -0.00000 -0.00000 2.13191 A43 2.05488 -0.00000 0.00000 -0.00000 -0.00000 2.05488 A44 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637 A45 2.00160 0.00000 0.00000 -0.00000 -0.00000 2.00160 A46 2.07282 0.00000 0.00000 -0.00000 -0.00000 2.07282 A47 2.20865 -0.00000 0.00000 0.00000 0.00000 2.20865 A48 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 A49 2.11211 -0.00000 0.00000 0.00000 0.00000 2.11211 A50 2.12194 -0.00000 0.00000 -0.00000 -0.00000 2.12194 A51 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12321 -0.00000 0.00000 0.00000 0.00000 2.12322 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 1.92807 -0.00000 0.00000 0.00000 0.00000 1.92807 A55 2.14072 0.00000 0.00000 0.00000 0.00000 2.14073 A56 2.21437 -0.00000 0.00000 -0.00000 -0.00000 2.21437 A57 1.92199 -0.00000 0.00000 0.00000 0.00000 1.92199 A58 2.11025 0.00000 0.00000 -0.00000 -0.00000 2.11025 A59 2.25088 -0.00000 0.00000 0.00000 0.00000 2.25088 A60 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 A61 2.08615 0.00000 0.00000 0.00000 0.00000 2.08615 A62 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A63 2.12607 -0.00000 0.00000 0.00000 0.00000 2.12607 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.07631 0.00000 0.00000 -0.00000 -0.00000 2.07631 A66 2.00532 0.00000 0.00000 0.00000 0.00000 2.00532 A67 2.12209 0.00000 0.00000 -0.00000 -0.00000 2.12209 A68 2.15574 -0.00000 0.00000 0.00000 0.00000 2.15574 A69 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09860 -0.00000 0.00000 0.00000 0.00000 2.09860 A71 2.07653 0.00000 0.00000 -0.00000 -0.00000 2.07653 A72 2.10719 -0.00000 0.00000 0.00000 0.00000 2.10719 A73 2.07171 0.00000 0.00000 -0.00000 -0.00000 2.07171 A74 2.10427 0.00000 0.00000 0.00000 0.00000 2.10427 A75 2.09013 -0.00000 0.00000 0.00000 0.00000 2.09013 A76 2.10304 0.00000 0.00000 0.00000 0.00000 2.10304 A77 2.08999 0.00000 0.00000 -0.00000 -0.00000 2.08999 A78 2.09068 -0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10278 -0.00000 0.00000 -0.00000 -0.00000 2.10278 A80 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A81 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A82 2.09328 -0.00000 0.00000 0.00000 0.00000 2.09328 A83 2.09586 -0.00000 0.00000 0.00000 0.00000 2.09586 A84 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 A85 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D1 0.00526 0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12107 0.00000 0.00000 0.00000 0.00000 -3.12107 D3 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D4 3.12494 -0.00000 0.00000 0.00000 0.00000 3.12494 D5 -2.84355 0.00000 0.00000 0.00001 0.00001 -2.84354 D6 -0.75947 0.00000 0.00000 0.00001 0.00001 -0.75946 D7 1.35325 0.00000 0.00000 0.00001 0.00001 1.35326 D8 3.00372 -0.00000 0.00000 -0.00001 -0.00001 3.00371 D9 0.01494 0.00000 0.00000 0.00000 0.00000 0.01494 D10 -1.01660 0.00000 0.00000 -0.00000 -0.00000 -1.01661 D11 1.06004 0.00000 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0.00000 -0.00000 -0.00000 0.00896 D104 -3.11844 -0.00000 0.00000 -0.00001 -0.00001 -3.11844 D105 3.13140 -0.00000 0.00000 0.00000 0.00000 3.13140 D106 -0.00692 -0.00000 0.00000 0.00000 0.00000 -0.00692 D107 -0.00746 0.00000 0.00000 0.00000 0.00000 -0.00746 D108 3.13740 -0.00000 0.00000 0.00000 0.00000 3.13740 D109 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13922 -0.00000 0.00000 -0.00000 -0.00000 -3.13922 D111 3.12324 0.00000 0.00000 0.00000 0.00000 3.12324 D112 -0.01164 0.00000 0.00000 0.00000 0.00000 -0.01164 D113 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13818 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D116 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00007 D117 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 -0.00000 -0.00000 -3.14053 D119 3.13304 0.00000 0.00000 0.00000 0.00000 3.13304 D120 -0.00560 0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 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 0.000049 0.000004 NO Predicted change in Energy=-3.542469D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748932 -1.664392 2.622766 2 9 0 -3.555851 -0.969140 1.768336 3 9 0 -6.961813 -0.892976 -1.449283 4 8 0 -0.770955 0.251597 -1.224662 5 7 0 -2.109161 1.983782 0.749149 6 7 0 1.548945 -1.080078 0.259547 7 7 0 -1.832914 2.689719 -0.368486 8 7 0 -3.694816 3.487528 0.625651 9 7 0 8.590533 0.979992 -1.725805 10 6 0 -1.492861 -0.226083 -0.115076 11 6 0 -0.877928 -1.596629 0.293738 12 6 0 -1.355129 0.789128 1.047532 13 6 0 -2.971501 -0.419448 -0.464913 14 6 0 -0.803465 -2.546276 -0.903104 15 6 0 0.481907 -1.425988 0.908976 16 6 0 -3.932427 -0.776910 0.480846 17 6 0 -3.422349 -0.231619 -1.772446 18 6 0 2.645810 -0.977209 1.082634 19 6 0 -5.275402 -0.941796 0.182409 20 6 0 -4.759814 -0.387361 -2.124192 21 6 0 -3.227288 2.461603 1.316811 22 6 0 2.399119 -1.256206 2.404360 23 6 0 -5.667105 -0.739838 -1.134728 24 6 0 3.931035 -0.573824 0.499592 25 6 0 -2.812044 3.580252 -0.395608 26 6 0 5.129825 -0.655445 1.223765 27 6 0 3.964131 -0.089759 -0.816953 28 6 0 6.329464 -0.255646 0.656740 29 6 0 5.158995 0.311259 -1.394572 30 6 0 6.349584 0.232043 -0.658456 31 6 0 7.584884 0.644218 -1.247512 32 1 0 -1.542632 -2.019854 1.054477 33 1 0 -0.300451 1.052192 1.158493 34 1 0 -1.726036 0.385122 1.988282 35 1 0 -0.126062 -2.143087 -1.657145 36 1 0 -1.792344 -2.676699 -1.350661 37 1 0 -0.432888 -3.524751 -0.586526 38 1 0 -0.969625 1.204767 -1.298558 39 1 0 -2.689635 0.037802 -2.525140 40 1 0 -5.988798 -1.215302 0.951093 41 1 0 -5.101280 -0.239667 -3.142952 42 1 0 -3.649765 2.040196 2.217960 43 1 0 3.081131 -1.233110 3.242841 44 1 0 -2.880757 4.322623 -1.178470 45 1 0 5.131357 -1.046972 2.236297 46 1 0 3.035155 -0.032154 -1.374395 47 1 0 7.254495 -0.322824 1.220382 48 1 0 5.179392 0.688042 -2.412255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443487 0.000000 3 F 8.753985 4.686091 0.000000 4 O 4.558922 4.266601 6.299781 0.000000 5 N 4.998831 3.442587 6.054509 2.947404 0.000000 6 N 2.562469 5.324255 8.682633 3.059112 4.796737 7 N 5.879779 4.574032 6.348971 2.793786 1.350469 8 N 7.090673 4.602926 5.845292 4.737497 2.188791 9 N 9.348452 12.788385 15.667162 9.403146 11.027985 10 C 3.819705 2.890554 5.668712 1.407305 2.451574 11 C 2.841767 3.120810 6.367646 2.394351 3.813486 12 C 3.595580 2.907618 6.363841 2.406878 1.443882 13 C 4.992521 2.372978 4.137125 2.422793 2.827205 14 C 3.952141 4.147238 6.399763 2.816478 4.995619 15 C 1.750776 4.153397 7.826523 2.989375 4.285523 16 C 5.224037 1.355136 3.593890 3.736508 3.319293 17 C 6.226581 3.619240 3.615195 2.750174 3.604290 18 C 2.538183 6.239459 9.936002 4.302077 5.611456 19 C 6.539884 2.339395 2.347080 4.867657 4.348021 20 C 7.383136 4.115795 2.357955 4.138649 4.572129 21 C 5.877047 3.475892 5.731593 4.168547 1.341924 22 C 1.713894 5.995715 10.129637 5.049023 5.793257 23 C 7.492602 3.596909 1.341143 4.996331 4.860665 24 C 3.977812 7.603910 11.070416 5.075734 6.564114 25 C 7.021213 5.092433 6.191978 3.991657 2.086440 26 C 4.708228 8.708383 12.385852 6.452652 7.719695 27 C 4.964740 8.000448 10.973662 4.764849 6.605840 28 C 6.082118 9.973172 13.472178 7.362942 8.731206 29 C 6.284175 9.359057 12.180606 5.932683 7.760088 30 C 6.762410 10.268875 13.382241 7.143041 8.752160 31 C 8.187733 11.653936 14.629083 8.365089 9.987772 32 H 2.799490 2.380472 6.075047 3.308996 4.055032 33 H 3.259620 3.880118 7.413361 2.557685 2.075296 34 H 3.275445 2.287056 6.392477 3.354552 2.058628 35 H 4.394587 4.987537 6.952228 2.517427 5.172425 36 H 4.823999 3.969113 5.469443 3.103873 5.121490 37 H 3.893223 4.672197 7.092070 3.844777 5.910825 38 H 5.153862 4.562924 6.350556 0.976454 2.469516 39 H 6.420447 4.494241 4.502813 2.327721 3.852889 40 H 6.956520 2.578316 2.610068 5.840512 5.032544 41 H 8.336566 5.200119 2.599406 4.761607 5.389338 42 H 5.765100 3.044189 5.746463 4.830971 2.129330 43 H 2.451459 6.803924 11.090196 6.082886 6.595910 44 H 7.966704 6.094438 6.628034 4.585483 3.127499 45 H 4.442547 8.700151 12.643259 6.964324 7.988879 46 H 4.885521 7.361797 10.034241 3.819608 5.919242 47 H 6.788877 10.843504 14.476036 8.409283 9.655079 48 H 7.107345 9.824869 12.281523 6.083378 8.049622 6 7 8 9 10 6 N 0.000000 7 N 5.103212 0.000000 8 N 6.963770 2.256432 0.000000 9 N 7.600624 10.649589 12.757229 0.000000 10 C 3.181546 2.946482 4.380433 10.282213 0.000000 11 C 2.481473 4.441094 5.821828 10.018448 1.556813 12 C 3.542386 2.417774 3.596315 10.326859 1.549607 13 C 4.625550 3.312491 4.120312 11.714475 1.531716 14 C 3.005883 5.362950 6.863221 10.067702 2.545496 15 C 1.296140 4.891763 6.455070 8.858929 2.527482 16 C 5.494208 4.140874 4.273507 12.836688 2.570995 17 C 5.437154 3.609935 4.433640 12.073919 2.543586 18 C 1.375197 5.967503 7.768285 6.859862 4.373477 19 C 6.826184 5.034095 4.723730 14.127941 3.861135 20 C 6.779565 4.595396 4.869355 13.426099 3.838689 21 C 6.039347 2.199213 1.322424 12.292827 3.504597 22 C 2.313879 6.416315 7.924825 7.771259 4.749338 23 C 7.357387 5.200962 4.985928 14.373150 4.327580 24 C 2.447093 6.680373 8.640838 5.392371 5.469679 25 C 6.416084 1.323813 1.353091 11.770708 4.038209 26 C 3.732657 7.887022 9.767101 4.832300 6.770289 27 C 2.823598 6.444560 8.575405 4.834664 5.503633 28 C 4.867321 8.737888 10.700398 3.509382 7.860365 29 C 4.207658 7.456321 9.620808 3.511749 6.795074 30 C 5.060684 8.548540 10.636592 2.592396 7.874584 31 C 6.455771 9.677380 11.782393 1.163117 9.189412 32 H 3.327603 4.928405 5.928495 10.927492 2.141950 33 H 2.962253 2.713228 4.211472 9.347406 2.162824 34 H 3.982567 3.298021 3.918900 10.980889 2.202739 35 H 2.758504 5.284885 7.046346 9.259448 2.814430 36 H 4.038091 5.455709 6.747066 11.014367 2.760775 37 H 3.258823 6.373952 7.828257 10.149522 3.496715 38 H 3.740508 1.953302 4.042307 9.572340 1.929180 39 H 5.193236 3.523889 4.778962 11.347637 2.703759 40 H 7.570607 5.853362 5.242602 14.984725 4.725327 41 H 7.517233 5.192416 5.483840 13.818887 4.710510 42 H 6.371662 3.226844 2.152265 12.903574 3.902732 43 H 3.357239 7.251077 8.663000 7.742014 5.762909 44 H 7.132975 2.102480 2.148238 11.960905 4.873170 45 H 4.091737 8.321588 10.052721 5.636731 7.076940 46 H 2.444735 5.667323 7.853716 5.657752 4.703873 47 H 5.835233 9.704686 11.608614 3.487455 8.849240 48 H 4.841995 7.573384 9.788644 3.491753 7.115589 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529642 3.903106 3.068516 0.000000 15 C 1.502261 2.881083 3.850549 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851802 4.482292 17 C 3.550556 3.642472 1.395775 3.601659 4.884645 18 C 3.663710 4.373636 5.853221 4.278157 2.216762 19 C 4.447357 4.371851 2.449455 4.873491 5.823140 20 C 4.730512 4.799566 2.439733 4.669546 6.144468 21 C 4.799523 2.524810 3.397119 5.990142 5.388675 22 C 3.912754 4.485393 6.146255 4.781228 2.437355 23 C 5.070584 5.068839 2.795994 5.193444 6.515971 24 C 4.920836 5.486475 6.971306 5.317294 3.576347 25 C 5.569210 3.463471 4.003477 6.467325 6.133066 26 C 6.151737 6.646238 8.278817 6.580483 4.721860 27 C 5.191322 5.704671 6.952383 5.363942 4.109771 28 C 7.340061 7.765129 9.369786 7.652371 5.968855 29 C 6.552470 6.973237 8.216031 6.630081 5.495407 30 C 7.515826 7.910963 9.345829 7.677566 6.295675 31 C 8.889096 9.231037 10.638661 8.981217 7.706391 32 H 1.095297 2.815242 2.628976 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610693 34 H 2.741917 1.088946 2.866476 4.219520 3.052873 35 H 2.160986 4.174178 3.533960 1.090877 2.732916 36 H 2.169506 4.237268 2.696321 1.093251 3.441287 37 H 2.165775 4.704277 4.012762 1.093144 2.734627 38 H 3.223605 2.413608 2.709344 3.775489 3.728407 39 H 3.728233 3.887079 2.129099 3.586935 4.898420 40 H 5.167061 5.049547 3.426738 5.665440 6.474271 41 H 5.611496 5.714213 3.426394 5.367362 6.999819 42 H 4.961069 2.863639 3.702390 6.235238 5.549647 43 H 4.950102 5.346890 7.144498 5.831240 3.498585 44 H 6.419989 4.446145 4.796314 7.181416 6.979359 45 H 6.339335 6.845358 8.564265 6.879380 4.850033 46 H 4.532379 5.080829 6.087452 4.612801 3.698057 47 H 8.283572 8.682853 10.364389 8.624597 6.868908 48 H 7.016640 7.394613 8.453149 6.966558 6.129115 16 17 18 19 20 16 C 0.000000 17 C 2.373783 0.000000 18 C 6.608742 6.747588 0.000000 19 C 1.385581 2.785609 7.972281 0.000000 20 C 2.760894 1.391686 8.091657 2.427681 0.000000 21 C 3.418191 4.103049 6.809813 4.130952 4.722894 22 C 6.634614 7.237746 1.373191 7.995886 8.515455 23 C 2.370772 2.388284 8.606835 1.388909 1.387969 24 C 7.866106 7.703994 1.467808 9.219246 9.080190 25 C 4.583480 4.098600 7.262495 5.181810 4.745920 26 C 9.093464 9.071747 2.508741 10.461127 10.444407 27 C 8.031942 7.449375 2.476685 9.332399 8.826361 28 C 10.276627 10.049845 3.777743 11.634806 11.433416 29 C 9.346403 8.606798 3.756700 10.627025 9.970114 30 C 10.394024 9.846148 4.267508 11.714318 11.222778 31 C 11.732658 11.054494 5.696758 13.036375 12.418707 32 H 2.754103 3.837006 4.316358 3.981996 4.808246 33 H 4.122629 4.470439 3.578363 5.447831 5.721385 34 H 2.913906 4.171442 4.667889 4.197606 5.168460 35 H 4.574479 3.812153 4.068038 5.598461 4.977184 36 H 3.397583 2.968709 5.339139 4.182330 3.826917 37 H 4.575663 4.603043 4.330640 5.541919 5.561468 38 H 3.983907 2.881602 4.847934 5.033956 4.193098 39 H 3.353243 1.084438 6.520220 3.869965 2.151084 40 H 2.154526 3.869361 8.638891 1.083796 3.413688 41 H 3.845355 2.167294 8.855335 3.403135 1.084567 42 H 3.321679 4.597413 7.073045 3.959601 5.097011 43 H 7.551605 8.273533 2.218441 8.904087 9.539431 44 H 5.464848 4.624635 7.983969 5.941416 5.158409 45 H 9.236164 9.481599 2.741122 10.608024 10.829783 46 H 7.248708 6.472835 2.661148 8.503908 7.838999 47 H 11.220532 11.088749 4.656949 12.588044 12.471325 48 H 9.671678 8.674392 4.626700 10.894557 10.001363 21 22 23 24 25 21 C 0.000000 22 C 6.830909 0.000000 23 C 4.712958 8.823590 0.000000 24 C 7.818136 2.537824 9.737703 0.000000 25 C 2.087147 7.641163 5.230760 7.970373 0.000000 26 C 8.919977 3.035042 11.051847 1.402921 9.145315 27 C 7.923314 3.766526 9.658380 1.403106 7.717711 28 C 9.957441 4.416210 12.139253 2.424540 9.969389 29 C 9.072228 4.950328 10.880109 2.424689 8.673045 30 C 10.029411 5.215544 12.065330 2.799978 9.757818 31 C 11.259738 6.621174 13.324547 4.229257 10.837073 32 H 4.794825 4.235887 4.841729 5.688579 5.922445 33 H 3.252365 3.764115 6.105015 4.580781 3.887727 34 H 2.648850 4.459145 5.152743 5.927751 4.131732 35 H 6.298030 4.864043 5.739790 4.855320 6.446906 36 H 5.964614 5.803993 4.337261 6.372016 6.411034 37 H 6.875158 4.702335 5.954267 5.378796 7.495193 38 H 3.676525 5.578209 5.086713 5.514816 3.138910 39 H 4.574327 7.202072 3.376877 7.304544 4.135074 40 H 4.612951 8.512978 2.163377 9.950800 5.907851 41 H 5.540596 9.384136 2.145529 9.744871 5.232618 42 H 1.080805 6.891299 4.799872 8.200879 3.147107 43 H 7.560202 1.081076 9.794798 2.946593 8.434233 44 H 3.132077 8.475676 5.778768 8.555208 1.081067 45 H 9.111669 2.745388 11.316578 2.163513 9.562205 46 H 7.258072 4.022664 8.734276 2.146586 6.942423 47 H 10.845742 5.084063 13.141088 3.409975 10.916989 48 H 9.366094 5.891502 11.014418 3.410213 8.734689 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812632 6.127965 8.077160 7.506246 8.384047 33 H 5.692818 4.836642 6.776280 6.072287 6.942399 34 H 6.976396 6.361828 8.189912 7.671558 8.499664 35 H 6.175522 4.653145 7.112686 5.833060 6.969405 36 H 7.656994 6.333570 8.709473 7.566435 8.673576 37 H 6.515662 5.584447 7.613288 6.829133 7.753747 38 H 6.857535 5.123445 7.696278 6.194155 7.411258 39 H 8.699358 6.870719 9.568418 7.934353 9.231994 40 H 11.136048 10.171216 12.359092 11.493729 12.526815 41 H 11.131784 9.360258 12.045739 10.422744 11.726786 42 H 9.237754 8.468696 10.358248 9.676458 10.560784 43 H 2.933856 4.309161 4.265562 5.311138 5.296185 44 H 9.732487 8.151828 10.447809 8.987510 10.109522 45 H 1.085595 3.406025 2.134632 3.876695 3.391099 46 H 3.395080 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254321 3.315313 0.000000 34 H 9.860564 2.586415 1.779276 0.000000 35 H 8.209479 3.061822 4.262398 4.716026 0.000000 36 H 9.948444 2.505692 4.735633 4.530749 1.776280 37 H 9.061008 2.487798 4.900106 4.856849 1.774644 38 H 8.573007 4.032777 2.551112 3.470921 3.471067 39 H 10.371394 4.285234 4.506256 4.628189 3.475860 40 H 13.875752 4.519556 6.127139 4.669931 6.483468 41 H 12.857399 5.783724 6.574138 6.173509 5.530229 42 H 11.839577 4.719927 3.649181 2.548088 6.703191 43 H 6.631095 5.175624 4.582817 5.225079 5.926551 44 H 11.093469 6.855921 4.776515 5.183204 7.044351 45 H 4.584413 6.847286 5.922220 7.009725 6.633311 46 H 4.601479 5.550361 4.326384 5.843856 3.811729 47 H 2.671109 8.960853 7.679304 9.041062 8.128108 48 H 2.673002 8.033464 6.550689 8.193987 6.060802 36 37 38 39 40 36 H 0.000000 37 H 1.775167 0.000000 38 H 3.968042 4.812839 0.000000 39 H 3.090801 4.641435 2.413451 0.000000 40 H 5.004395 6.210150 6.009139 4.953679 0.000000 41 H 4.483357 6.254677 4.749606 2.504938 4.301250 42 H 6.199529 7.012993 4.499665 5.237215 4.204081 43 H 6.850910 5.680141 6.555621 8.257516 9.355001 44 H 7.085534 8.241586 3.658944 4.495524 6.698027 45 H 7.966173 6.713311 7.401859 9.220409 11.195442 46 H 5.504446 4.984605 4.192134 5.839720 9.393586 47 H 9.695169 8.521333 8.735831 10.632249 13.276063 48 H 7.813678 7.251110 6.270385 7.896654 11.817922 41 42 43 44 45 41 H 0.000000 42 H 6.003670 0.000000 43 H 10.426751 7.554461 0.000000 44 H 5.440993 4.163721 9.271368 0.000000 45 H 11.588569 9.308010 2.291551 10.231674 0.000000 46 H 8.329012 7.866880 4.771087 7.348502 4.296628 47 H 13.103847 11.201871 4.726090 11.404297 2.462558 48 H 10.348274 10.060875 6.330374 8.927396 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864663 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3651962279 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3108522956 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= -0.000001 -0.000001 0.000005 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.77D-15 for 1087. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2279 1747. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1087. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2409 757. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000341 -0.000000929 -0.000000527 2 9 0.000000243 -0.000000288 0.000000482 3 9 -0.000000311 0.000000911 0.000000862 4 8 -0.000000207 0.000000373 0.000000268 5 7 -0.000000065 -0.000000122 0.000000968 6 7 -0.000000064 -0.000000297 -0.000000531 7 7 0.000000174 0.000000072 0.000001045 8 7 0.000000366 -0.000000159 0.000001595 9 7 -0.000000189 -0.000000159 -0.000001101 10 6 -0.000000075 0.000000226 0.000000195 11 6 0.000000051 -0.000000190 -0.000000213 12 6 0.000000357 -0.000000263 0.000000379 13 6 -0.000000113 0.000000308 0.000000379 14 6 -0.000000321 0.000000319 -0.000000576 15 6 -0.000000043 -0.000000101 -0.000000581 16 6 0.000000143 0.000000219 0.000000047 17 6 -0.000000190 0.000000785 0.000000702 18 6 0.000000222 -0.000000450 -0.000000689 19 6 -0.000000162 0.000000315 0.000000530 20 6 -0.000000296 0.000000922 0.000000628 21 6 0.000000536 0.000000113 0.000001172 22 6 0.000000233 -0.000000779 -0.000000757 23 6 -0.000000241 0.000000646 0.000000911 24 6 0.000000028 -0.000000473 -0.000000856 25 6 0.000000186 0.000000487 0.000001692 26 6 0.000000062 -0.000000682 -0.000001055 27 6 -0.000000135 -0.000000153 -0.000000452 28 6 0.000000138 -0.000000673 -0.000001140 29 6 -0.000000260 0.000000070 -0.000000761 30 6 -0.000000127 -0.000000353 -0.000000836 31 6 -0.000000042 -0.000000108 -0.000001069 32 1 0.000000116 -0.000000196 -0.000000296 33 1 0.000000310 -0.000000348 0.000000401 34 1 0.000000354 -0.000000431 0.000000378 35 1 -0.000000437 0.000000442 -0.000000569 36 1 -0.000000388 0.000000492 -0.000000490 37 1 -0.000000341 0.000000134 -0.000000943 38 1 -0.000000129 0.000000505 0.000000434 39 1 -0.000000404 0.000000937 0.000000458 40 1 0.000000099 0.000000136 0.000000629 41 1 -0.000000520 0.000001246 0.000000758 42 1 0.000000533 -0.000000417 0.000001122 43 1 0.000000447 -0.000001178 -0.000000838 44 1 0.000000128 0.000000507 0.000001741 45 1 0.000000322 -0.000001051 -0.000001122 46 1 -0.000000218 0.000000201 -0.000000486 47 1 0.000000191 -0.000000896 -0.000001273 48 1 -0.000000300 0.000000328 -0.000000617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001741 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000050 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= -6.96D-11 DEPred=-3.54D-11 R= 1.96D+00 Trust test= 1.96D+00 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-4.13061936D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664416D-03 Quartic linear search produced a step of -0.09494. Iteration 1 RMS(Cart)= 0.00000872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 -0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 -0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 -0.00000 -0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 -0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 -0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 -0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 -0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 0.00000 -0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 -0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 0.00000 -0.00000 0.00000 0.00000 2.89061 R20 2.83886 -0.00000 -0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 -0.00000 -0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 -0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 -0.00000 -0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 -0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 0.00000 -0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 0.00000 -0.00000 0.00000 -0.00000 2.62991 R31 2.04929 0.00000 0.00000 -0.00000 0.00000 2.04929 R32 2.59496 -0.00000 -0.00000 -0.00000 -0.00000 2.59496 R33 2.77375 -0.00000 -0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 -0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 -0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04954 0.00000 -0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 -0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 -0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 -0.00000 -0.00000 -0.00000 -0.00000 2.65114 R41 2.65149 -0.00000 -0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 -0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 -0.00000 0.00000 0.00000 2.05093 R49 2.64942 0.00000 -0.00000 0.00000 0.00000 2.64942 R50 2.05108 -0.00000 -0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 -0.00000 -0.00000 -0.00000 -0.00000 1.56047 A2 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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 0.000009 0.000004 NO Predicted change in Energy=-6.745181D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664394 2.622767 2 9 0 -3.555851 -0.969139 1.768337 3 9 0 -6.961813 -0.892985 -1.449282 4 8 0 -0.770957 0.251597 -1.224664 5 7 0 -2.109164 1.983784 0.749145 6 7 0 1.548945 -1.080072 0.259550 7 7 0 -1.832916 2.689721 -0.368490 8 7 0 -3.694819 3.487530 0.625646 9 7 0 8.590535 0.979986 -1.725807 10 6 0 -1.492862 -0.226082 -0.115077 11 6 0 -0.877927 -1.596627 0.293740 12 6 0 -1.355130 0.789131 1.047529 13 6 0 -2.971502 -0.419448 -0.464912 14 6 0 -0.803464 -2.546277 -0.903100 15 6 0 0.481908 -1.425983 0.908978 16 6 0 -3.932427 -0.776911 0.480846 17 6 0 -3.422350 -0.231621 -1.772446 18 6 0 2.645811 -0.977206 1.082636 19 6 0 -5.275402 -0.941800 0.182410 20 6 0 -4.759814 -0.387366 -2.124191 21 6 0 -3.227291 2.461606 1.316806 22 6 0 2.399120 -1.256207 2.404361 23 6 0 -5.667105 -0.739844 -1.134727 24 6 0 3.931035 -0.573822 0.499593 25 6 0 -2.812045 3.580255 -0.395612 26 6 0 5.129828 -0.655458 1.223760 27 6 0 3.964129 -0.089742 -0.816946 28 6 0 6.329467 -0.255662 0.656735 29 6 0 5.158993 0.311275 -1.394566 30 6 0 6.349584 0.232042 -0.658456 31 6 0 7.584885 0.644214 -1.247513 32 1 0 -1.542630 -2.019851 1.054481 33 1 0 -0.300453 1.052196 1.158491 34 1 0 -1.726037 0.385127 1.988280 35 1 0 -0.126059 -2.143091 -1.657140 36 1 0 -1.792342 -2.676699 -1.350658 37 1 0 -0.432888 -3.524752 -0.586519 38 1 0 -0.969627 1.204766 -1.298562 39 1 0 -2.689636 0.037802 -2.525140 40 1 0 -5.988797 -1.215306 0.951094 41 1 0 -5.101281 -0.239674 -3.142952 42 1 0 -3.649768 2.040198 2.217954 43 1 0 3.081134 -1.233113 3.242841 44 1 0 -2.880757 4.322625 -1.178474 45 1 0 5.131362 -1.046998 2.236288 46 1 0 3.035151 -0.032126 -1.374384 47 1 0 7.254501 -0.322853 1.220371 48 1 0 5.179388 0.688069 -2.412245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443490 0.000000 3 F 8.753986 4.686091 0.000000 4 O 4.558927 4.266601 6.299779 0.000000 5 N 4.998838 3.442587 6.054509 2.947405 0.000000 6 N 2.562469 5.324254 8.682632 3.059113 4.796736 7 N 5.879786 4.574034 6.348974 2.793787 1.350469 8 N 7.090681 4.602929 5.845296 4.737497 2.188791 9 N 9.348453 12.788387 15.667164 9.403150 11.027990 10 C 3.819709 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120810 6.367645 2.394352 3.813486 12 C 3.595587 2.907619 6.363841 2.406879 1.443882 13 C 4.992524 2.372978 4.137125 2.422792 2.827205 14 C 3.952138 4.147237 6.399762 2.816479 4.995620 15 C 1.750776 4.153396 7.826523 2.989376 4.285523 16 C 5.224040 1.355136 3.593890 3.736507 3.319293 17 C 6.226584 3.619240 3.615195 2.750173 3.604288 18 C 2.538183 6.239460 9.936002 4.302080 5.611458 19 C 6.539886 2.339395 2.347080 4.867656 4.348021 20 C 7.383137 4.115795 2.357955 4.138647 4.572128 21 C 5.877054 3.475894 5.731595 4.168548 1.341924 22 C 1.713894 5.995716 10.129638 5.049028 5.793263 23 C 7.492604 3.596909 1.341143 4.996330 4.860665 24 C 3.977812 7.603910 11.070417 5.075738 6.564117 25 C 7.021220 5.092437 6.191984 3.991659 2.086440 26 C 4.708228 8.708385 12.385853 6.452658 7.719706 27 C 4.964740 8.000446 10.973662 4.764849 6.605834 28 C 6.082118 9.973175 13.472179 7.362947 8.731217 29 C 6.284175 9.359055 12.180606 5.932683 7.760083 30 C 6.762410 10.268876 13.382242 7.143044 8.752163 31 C 8.187733 11.653938 14.629085 8.365092 9.987776 32 H 2.799489 2.380471 6.075047 3.308996 4.055032 33 H 3.259629 3.880119 7.413361 2.557687 2.075296 34 H 3.275452 2.287057 6.392476 3.354552 2.058628 35 H 4.394584 4.987537 6.952230 2.517430 5.172427 36 H 4.823997 3.969112 5.469442 3.103871 5.121489 37 H 3.893219 4.672194 7.092067 3.844779 5.910826 38 H 5.153868 4.562925 6.350557 0.976455 2.469517 39 H 6.420450 4.494241 4.502813 2.327719 3.852886 40 H 6.956521 2.578315 2.610068 5.840512 5.032545 41 H 8.336568 5.200119 2.599406 4.761605 5.389336 42 H 5.765107 3.044189 5.746462 4.830970 2.129330 43 H 2.451460 6.803926 11.090198 6.082892 6.595918 44 H 7.966712 6.094441 6.628042 4.585484 3.127499 45 H 4.442547 8.700156 12.643260 6.964331 7.988895 46 H 4.885520 7.361793 10.034240 3.819604 5.919226 47 H 6.788877 10.843508 14.476038 8.409290 9.655094 48 H 7.107345 9.824867 12.281522 6.083376 8.049612 6 7 8 9 10 6 N 0.000000 7 N 5.103210 0.000000 8 N 6.963768 2.256432 0.000000 9 N 7.600623 10.649594 12.757234 0.000000 10 C 3.181545 2.946483 4.380434 10.282215 0.000000 11 C 2.481472 4.441095 5.821829 10.018447 1.556813 12 C 3.542384 2.417774 3.596315 10.326862 1.549607 13 C 4.625549 3.312493 4.120314 11.714477 1.531715 14 C 3.005884 5.362952 6.863222 10.067701 2.545497 15 C 1.296140 4.891764 6.455070 8.858929 2.527482 16 C 5.494207 4.140876 4.273509 12.836689 2.570995 17 C 5.437154 3.609935 4.433640 12.073921 2.543585 18 C 1.375197 5.967505 7.768287 6.859862 4.373478 19 C 6.826183 5.034098 4.723734 14.127943 3.861135 20 C 6.779565 4.595398 4.869357 13.426101 3.838689 21 C 6.039346 2.199213 1.322424 12.292831 3.504597 22 C 2.313879 6.416321 7.924831 7.771259 4.749341 23 C 7.357387 5.200965 4.985932 14.373152 4.327580 24 C 2.447093 6.680376 8.640840 5.392371 5.469680 25 C 6.416083 1.323813 1.353091 11.770712 4.038211 26 C 3.732656 7.887033 9.767112 4.832300 6.770293 27 C 2.823599 6.444553 8.575397 4.834664 5.503631 28 C 4.867320 8.737898 10.700409 3.509382 7.860369 29 C 4.207658 7.456315 9.620802 3.511749 6.795073 30 C 5.060684 8.548543 10.636595 2.592397 7.874586 31 C 6.455771 9.677384 11.782398 1.163117 9.189413 32 H 3.327602 4.928405 5.928496 10.927492 2.141950 33 H 2.962251 2.713227 4.211472 9.347409 2.162824 34 H 3.982565 3.298021 3.918900 10.980891 2.202739 35 H 2.758504 5.284889 7.046350 9.259446 2.814432 36 H 4.038092 5.455710 6.747067 11.014365 2.760774 37 H 3.258827 6.373954 7.828258 10.149523 3.496716 38 H 3.740508 1.953303 4.042308 9.572344 1.929181 39 H 5.193236 3.523888 4.778961 11.347639 2.703758 40 H 7.570605 5.853365 5.242606 14.984726 4.725327 41 H 7.517233 5.192418 5.483841 13.818889 4.710510 42 H 6.371660 3.226844 2.152265 12.903578 3.902731 43 H 3.357239 7.251085 8.663009 7.742014 5.762913 44 H 7.132973 2.102480 2.148238 11.960910 4.873172 45 H 4.091736 8.321605 10.052740 5.636731 7.076945 46 H 2.444737 5.667305 7.853699 5.657752 4.703868 47 H 5.835232 9.704701 11.608631 3.487455 8.849245 48 H 4.841996 7.573372 9.788632 3.491753 7.115586 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529643 3.903106 3.068517 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168108 3.068562 1.394853 3.851801 4.482292 17 C 3.550556 3.642470 1.395775 3.601661 4.884645 18 C 3.663710 4.373638 5.853221 4.278157 2.216762 19 C 4.447356 4.371851 2.449456 4.873491 5.823139 20 C 4.730513 4.799565 2.439733 4.669547 6.144468 21 C 4.799523 2.524810 3.397119 5.990142 5.388675 22 C 3.912754 4.485398 6.146257 4.781226 2.437354 23 C 5.070584 5.068839 2.795994 5.193444 6.515971 24 C 4.920836 5.486476 6.971307 5.317293 3.576346 25 C 5.569212 3.463471 4.003481 6.467329 6.133066 26 C 6.151736 6.646245 8.278820 6.580477 4.721860 27 C 5.191323 5.704666 6.952382 5.363947 4.109771 28 C 7.340060 7.765137 9.369789 7.652366 5.968855 29 C 6.552470 6.973233 8.216030 6.630085 5.495407 30 C 7.515825 7.910965 9.345831 7.677565 6.295675 31 C 8.889096 9.231040 10.638663 8.981217 7.706391 32 H 1.095297 2.815242 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741916 1.088946 2.866475 4.219520 3.052873 35 H 2.160986 4.174180 3.533963 1.090877 2.732915 36 H 2.169506 4.237267 2.696320 1.093251 3.441287 37 H 2.165775 4.704278 4.012762 1.093144 2.734629 38 H 3.223606 2.413609 2.709345 3.775490 3.728408 39 H 3.728234 3.887077 2.129099 3.586938 4.898420 40 H 5.167060 5.049548 3.426738 5.665439 6.474270 41 H 5.611496 5.714212 3.426394 5.367363 6.999819 42 H 4.961068 2.863639 3.702388 6.235237 5.549647 43 H 4.950102 5.346897 7.144501 5.831237 3.498585 44 H 6.419991 4.446145 4.796318 7.181420 6.979360 45 H 6.339333 6.845371 8.564269 6.879371 4.850031 46 H 4.532381 5.080816 6.087449 4.612811 3.698057 47 H 8.283570 8.682864 10.364393 8.624589 6.868907 48 H 7.016641 7.394605 8.453148 6.966565 6.129115 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747590 0.000000 19 C 1.385581 2.785609 7.972282 0.000000 20 C 2.760894 1.391686 8.091658 2.427681 0.000000 21 C 3.418192 4.103047 6.809815 4.130954 4.722894 22 C 6.634615 7.237748 1.373191 7.995887 8.515457 23 C 2.370772 2.388284 8.606835 1.388909 1.387969 24 C 7.866107 7.703995 1.467808 9.219246 9.080191 25 C 4.583485 4.098603 7.262497 5.181816 4.745925 26 C 9.093467 9.071749 2.508741 10.461129 10.444409 27 C 8.031940 7.449375 2.476685 9.332398 8.826361 28 C 10.276629 10.049847 3.777743 11.634808 11.433418 29 C 9.346402 8.606798 3.756700 10.627024 9.970114 30 C 10.394025 9.846149 4.267508 11.714319 11.222779 31 C 11.732659 11.054495 5.696758 13.036376 12.418708 32 H 2.754103 3.837007 4.316357 3.981995 4.808247 33 H 4.122629 4.470438 3.578365 5.447832 5.721384 34 H 2.913905 4.171440 4.667890 4.197605 5.168459 35 H 4.574480 3.812158 4.068036 5.598462 4.977187 36 H 3.397582 2.968710 5.339138 4.182329 3.826917 37 H 4.575660 4.603044 4.330642 5.541916 5.561467 38 H 3.983908 2.881601 4.847937 5.033957 4.193097 39 H 3.353242 1.084438 6.520221 3.869965 2.151084 40 H 2.154526 3.869361 8.638891 1.083796 3.413688 41 H 3.845355 2.167294 8.855336 3.403135 1.084567 42 H 3.321678 4.597409 7.073047 3.959601 5.097008 43 H 7.551607 8.273536 2.218441 8.904089 9.539434 44 H 5.464853 4.624639 7.983970 5.941422 5.158416 45 H 9.236167 9.481602 2.741122 10.608026 10.829785 46 H 7.248705 6.472833 2.661148 8.503905 7.838998 47 H 11.220535 11.088752 4.656949 12.588047 12.471328 48 H 9.671676 8.674392 4.626699 10.894556 10.001363 21 22 23 24 25 21 C 0.000000 22 C 6.830915 0.000000 23 C 4.712960 8.823591 0.000000 24 C 7.818138 2.537824 9.737703 0.000000 25 C 2.087147 7.641169 5.230766 7.970376 0.000000 26 C 8.919987 3.035042 11.051848 1.402920 9.145326 27 C 7.923307 3.766525 9.658379 1.403105 7.717704 28 C 9.957452 4.416210 12.139255 2.424540 9.969400 29 C 9.072222 4.950327 10.880109 2.424689 8.673038 30 C 10.029414 5.215544 12.065331 2.799978 9.757821 31 C 11.259742 6.621174 13.324548 4.229257 10.837077 32 H 4.794825 4.235885 4.841729 5.688578 5.922447 33 H 3.252365 3.764121 6.105015 4.580783 3.887726 34 H 2.648850 4.459150 5.152742 5.927752 4.131731 35 H 6.298033 4.864039 5.739792 4.855318 6.446911 36 H 5.964614 5.803992 4.337260 6.372015 6.411036 37 H 6.875159 4.702332 5.954265 5.378797 7.495196 38 H 3.676525 5.578215 5.086713 5.514819 3.138912 39 H 4.574324 7.202074 3.376877 7.304546 4.135075 40 H 4.612953 8.512978 2.163377 9.950800 5.907857 41 H 5.540595 9.384137 2.145529 9.744872 5.232622 42 H 1.080805 6.891305 4.799870 8.200881 3.147107 43 H 7.560210 1.081076 9.794800 2.946592 8.434241 44 H 3.132076 8.475681 5.778775 8.555210 1.081067 45 H 9.111686 2.745389 11.316580 2.163512 9.562222 46 H 7.258056 4.022663 8.734275 2.146586 6.942406 47 H 10.845758 5.084064 13.141091 3.409975 10.917005 48 H 9.366083 5.891501 11.014418 3.410213 8.734676 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812630 6.127965 8.077158 7.506246 8.384046 33 H 5.692828 4.836635 6.776289 6.072282 6.942402 34 H 6.976403 6.361823 8.189919 7.671554 8.499665 35 H 6.175515 4.653150 7.112680 5.833063 6.969403 36 H 7.656989 6.333574 8.709468 7.566437 8.673574 37 H 6.515656 5.584456 7.613283 6.829142 7.753748 38 H 6.857543 5.123442 7.696285 6.194152 7.411261 39 H 8.699361 6.870720 9.568421 7.934354 9.231996 40 H 11.136049 10.171214 12.359093 11.493728 12.526816 41 H 11.131785 9.360259 12.045741 10.422745 11.726788 42 H 9.237765 8.468690 10.358259 9.676453 10.560787 43 H 2.933858 4.309159 4.265563 5.311137 5.296184 44 H 9.732498 8.151820 10.447820 8.987503 10.109525 45 H 1.085595 3.406025 2.134632 3.876695 3.391099 46 H 3.395080 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254324 3.315312 0.000000 34 H 9.860566 2.586414 1.779276 0.000000 35 H 8.209477 3.061821 4.262399 4.716026 0.000000 36 H 9.948442 2.505693 4.735633 4.530748 1.776280 37 H 9.061009 2.487797 4.900107 4.856848 1.774644 38 H 8.573010 4.032778 2.551113 3.470921 3.471071 39 H 10.371396 4.285235 4.506254 4.628187 3.475866 40 H 13.875753 4.519555 6.127139 4.669931 6.483468 41 H 12.857401 5.783724 6.574138 6.173507 5.530232 42 H 11.839581 4.719926 3.649182 2.548089 6.703192 43 H 6.631094 5.175623 4.582825 5.225085 5.926547 44 H 11.093473 6.855923 4.776514 5.183204 7.044357 45 H 4.584413 6.847283 5.922236 7.009737 6.633300 46 H 4.601479 5.550362 4.326368 5.843845 3.811741 47 H 2.671110 8.960851 7.679317 9.041072 8.128099 48 H 2.673002 8.033464 6.550679 8.193979 6.060810 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968041 4.812841 0.000000 39 H 3.090803 4.641438 2.413448 0.000000 40 H 5.004394 6.210146 6.009140 4.953679 0.000000 41 H 4.483357 6.254677 4.749605 2.504938 4.301250 42 H 6.199528 7.012992 4.499665 5.237211 4.204081 43 H 6.850908 5.680138 6.555628 8.257519 9.355002 44 H 7.085537 8.241590 3.658946 4.495526 6.698033 45 H 7.966165 6.713299 7.401869 9.220412 11.195444 46 H 5.504455 4.984623 4.192123 5.839719 9.393583 47 H 9.695161 8.521324 8.735841 10.632252 13.276065 48 H 7.813684 7.251123 6.270379 7.896654 11.817920 41 42 43 44 45 41 H 0.000000 42 H 6.003667 0.000000 43 H 10.426754 7.554470 0.000000 44 H 5.440999 4.163721 9.271375 0.000000 45 H 11.588571 9.308027 2.291555 10.231691 0.000000 46 H 8.329012 7.866865 4.771085 7.348483 4.296628 47 H 13.103849 11.201887 4.726092 11.404314 2.462558 48 H 10.348275 10.060865 6.330372 8.927381 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864662 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3648480527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3105041444 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3299. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1399 741. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3299. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1332 231. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000322 -0.000000739 -0.000000625 2 9 0.000000230 -0.000000257 0.000000227 3 9 -0.000000267 0.000000900 0.000000887 4 8 0.000000000 0.000000435 0.000000250 5 7 0.000000318 -0.000000121 0.000000821 6 7 -0.000000037 -0.000000176 -0.000000583 7 7 0.000000129 0.000000342 0.000001107 8 7 0.000000482 0.000000187 0.000001689 9 7 -0.000000176 -0.000000110 -0.000001101 10 6 -0.000000018 0.000000167 0.000000117 11 6 -0.000000089 -0.000000031 -0.000000278 12 6 0.000000253 -0.000000249 0.000000533 13 6 -0.000000125 0.000000306 0.000000475 14 6 -0.000000292 0.000000326 -0.000000585 15 6 0.000000042 -0.000000428 -0.000000485 16 6 0.000000005 0.000000084 0.000000531 17 6 -0.000000359 0.000000717 0.000000410 18 6 0.000000140 -0.000000522 -0.000000668 19 6 0.000000038 0.000000308 0.000000637 20 6 -0.000000352 0.000000943 0.000000654 21 6 0.000000284 -0.000000166 0.000001320 22 6 0.000000311 -0.000000911 -0.000000727 23 6 -0.000000280 0.000000735 0.000000668 24 6 0.000000058 -0.000000440 -0.000000767 25 6 0.000000142 0.000000191 0.000001368 26 6 0.000000177 -0.000000772 -0.000001002 27 6 -0.000000096 -0.000000010 -0.000000659 28 6 0.000000141 -0.000000606 -0.000001164 29 6 -0.000000096 0.000000020 -0.000000737 30 6 -0.000000064 -0.000000267 -0.000000962 31 6 -0.000000290 -0.000000247 -0.000000950 32 1 0.000000020 -0.000000171 -0.000000300 33 1 0.000000291 -0.000000340 0.000000380 34 1 0.000000359 -0.000000475 0.000000431 35 1 -0.000000423 0.000000474 -0.000000588 36 1 -0.000000413 0.000000501 -0.000000471 37 1 -0.000000337 0.000000191 -0.000000915 38 1 -0.000000159 0.000000399 0.000000537 39 1 -0.000000410 0.000000902 0.000000444 40 1 0.000000065 0.000000145 0.000000628 41 1 -0.000000508 0.000001254 0.000000789 42 1 0.000000511 -0.000000446 0.000001215 43 1 0.000000435 -0.000001156 -0.000000823 44 1 0.000000141 0.000000523 0.000001729 45 1 0.000000296 -0.000001002 -0.000001122 46 1 -0.000000227 0.000000163 -0.000000486 47 1 0.000000156 -0.000000872 -0.000001260 48 1 -0.000000332 0.000000302 -0.000000588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001729 RMS 0.000000590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000031 Search for a local minimum. Step number 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= 2.77D-11 DEPred=-6.75D-12 R=-4.11D+00 Trust test=-4.11D+00 RLast= 2.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.26193776D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664418D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000450 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 -0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 -0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59496 0.00000 0.00000 -0.00000 -0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 -0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 -0.00000 0.00000 -0.00000 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D102 0.02595 0.00000 0.00000 0.00000 0.00000 0.02595 D103 0.00896 0.00000 0.00000 0.00000 0.00000 0.00896 D104 -3.11844 -0.00000 0.00000 -0.00000 -0.00000 -3.11844 D105 3.13140 -0.00000 0.00000 -0.00000 -0.00000 3.13140 D106 -0.00692 -0.00000 0.00000 -0.00000 -0.00000 -0.00692 D107 -0.00746 0.00000 0.00000 0.00000 0.00000 -0.00746 D108 3.13740 0.00000 0.00000 0.00000 0.00000 3.13740 D109 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13922 -0.00000 0.00000 -0.00000 -0.00000 -3.13922 D111 3.12324 0.00000 0.00000 0.00000 0.00000 3.12324 D112 -0.01164 0.00000 0.00000 0.00000 0.00000 -0.01164 D113 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13818 D115 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D116 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D117 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D118 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D119 3.13304 0.00000 0.00000 0.00000 0.00000 3.13304 D120 -0.00560 -0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 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 0.000005 0.000004 NO Predicted change in Energy=-2.192394D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664385 2.622770 2 9 0 -3.555854 -0.969140 1.768334 3 9 0 -6.961810 -0.892985 -1.449291 4 8 0 -0.770953 0.251597 -1.224660 5 7 0 -2.109165 1.983782 0.749148 6 7 0 1.548945 -1.080076 0.259549 7 7 0 -1.832919 2.689719 -0.368488 8 7 0 -3.694815 3.487534 0.625655 9 7 0 8.590534 0.979986 -1.725810 10 6 0 -1.492861 -0.226083 -0.115075 11 6 0 -0.877928 -1.596627 0.293742 12 6 0 -1.355132 0.789129 1.047532 13 6 0 -2.971501 -0.419449 -0.464914 14 6 0 -0.803465 -2.546278 -0.903098 15 6 0 0.481908 -1.425984 0.908979 16 6 0 -3.932428 -0.776911 0.480843 17 6 0 -3.422347 -0.231622 -1.772448 18 6 0 2.645811 -0.977206 1.082636 19 6 0 -5.275402 -0.941800 0.182404 20 6 0 -4.759810 -0.387367 -2.124196 21 6 0 -3.227288 2.461608 1.316814 22 6 0 2.399119 -1.256199 2.404362 23 6 0 -5.667103 -0.739844 -1.134734 24 6 0 3.931035 -0.573823 0.499592 25 6 0 -2.812046 3.580256 -0.395607 26 6 0 5.129828 -0.655458 1.223758 27 6 0 3.964129 -0.089745 -0.816948 28 6 0 6.329467 -0.255662 0.656732 29 6 0 5.158992 0.311272 -1.394568 30 6 0 6.349584 0.232041 -0.658459 31 6 0 7.584884 0.644214 -1.247516 32 1 0 -1.542631 -2.019851 1.054483 33 1 0 -0.300455 1.052194 1.158496 34 1 0 -1.726040 0.385124 1.988282 35 1 0 -0.126061 -2.143092 -1.657139 36 1 0 -1.792344 -2.676701 -1.350654 37 1 0 -0.432889 -3.524753 -0.586516 38 1 0 -0.969626 1.204766 -1.298558 39 1 0 -2.689632 0.037800 -2.525141 40 1 0 -5.988799 -1.215306 0.951087 41 1 0 -5.101275 -0.239675 -3.142958 42 1 0 -3.649764 2.040202 2.217963 43 1 0 3.081133 -1.233099 3.242843 44 1 0 -2.880759 4.322626 -1.178469 45 1 0 5.131362 -1.046997 2.236286 46 1 0 3.035150 -0.032128 -1.374385 47 1 0 7.254501 -0.322851 1.220369 48 1 0 5.179387 0.688066 -2.412248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443491 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558921 4.266601 6.299781 0.000000 5 N 4.998830 3.442586 6.054510 2.947405 0.000000 6 N 2.562469 5.324257 8.682632 3.059111 4.796739 7 N 5.879779 4.574031 6.348970 2.793786 1.350469 8 N 7.090672 4.602930 5.845306 4.737502 2.188791 9 N 9.348452 12.788388 15.667160 9.403145 11.027991 10 C 3.819705 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120810 6.367645 2.394352 3.813486 12 C 3.595580 2.907618 6.363841 2.406878 1.443882 13 C 4.992523 2.372978 4.137125 2.422793 2.827205 14 C 3.952141 4.147235 6.399759 2.816481 4.995620 15 C 1.750776 4.153399 7.826523 2.989373 4.285523 16 C 5.224040 1.355136 3.593891 3.736508 3.319293 17 C 6.226582 3.619240 3.615195 2.750174 3.604291 18 C 2.538183 6.239463 9.936002 4.302075 5.611458 19 C 6.539888 2.339395 2.347080 4.867657 4.348021 20 C 7.383137 4.115795 2.357955 4.138649 4.572130 21 C 5.877046 3.475897 5.731604 4.168551 1.341924 22 C 1.713894 5.995719 10.129638 5.049021 5.793258 23 C 7.492605 3.596909 1.341143 4.996331 4.860666 24 C 3.977812 7.603913 11.070415 5.075732 6.564118 25 C 7.021212 5.092435 6.191985 3.991661 2.086440 26 C 4.708228 8.708389 12.385852 6.452652 7.719706 27 C 4.964739 8.000448 10.973659 4.764845 6.605836 28 C 6.082118 9.973178 13.472177 7.362942 8.731218 29 C 6.284175 9.359057 12.180603 5.932679 7.760085 30 C 6.762410 10.268878 13.382239 7.143040 8.752165 31 C 8.187733 11.653940 14.629081 8.365087 9.987778 32 H 2.799490 2.380472 6.075049 3.308996 4.055030 33 H 3.259618 3.880118 7.413362 2.557686 2.075297 34 H 3.275447 2.287056 6.392477 3.354552 2.058628 35 H 4.394587 4.987535 6.952225 2.517431 5.172428 36 H 4.823999 3.969109 5.469438 3.103875 5.121489 37 H 3.893224 4.672193 7.092065 3.844780 5.910826 38 H 5.153861 4.562924 6.350555 0.976455 2.469518 39 H 6.420447 4.494241 4.502813 2.327721 3.852889 40 H 6.956524 2.578315 2.610068 5.840513 5.032544 41 H 8.336567 5.200119 2.599406 4.761607 5.389339 42 H 5.765099 3.044195 5.746477 4.830974 2.129330 43 H 2.451460 6.803929 11.090198 6.082883 6.595910 44 H 7.966704 6.094439 6.628041 4.585487 3.127499 45 H 4.442547 8.700159 12.643260 6.964325 7.988895 46 H 4.885520 7.361795 10.034237 3.819600 5.919229 47 H 6.788877 10.843511 14.476037 8.409285 9.655094 48 H 7.107345 9.824868 12.281518 6.083373 8.049615 6 7 8 9 10 6 N 0.000000 7 N 5.103213 0.000000 8 N 6.963772 2.256432 0.000000 9 N 7.600624 10.649595 12.757232 0.000000 10 C 3.181546 2.946482 4.380437 10.282214 0.000000 11 C 2.481472 4.441094 5.821831 10.018447 1.556813 12 C 3.542387 2.417774 3.596316 10.326864 1.549607 13 C 4.625549 3.312490 4.120320 11.714475 1.531716 14 C 3.005883 5.362951 6.863227 10.067702 2.545497 15 C 1.296140 4.891763 6.455071 8.858929 2.527481 16 C 5.494209 4.140872 4.273514 12.836688 2.570995 17 C 5.437152 3.609933 4.433651 12.073917 2.543586 18 C 1.375198 5.967505 7.768286 6.859862 4.373477 19 C 6.826184 5.034094 4.723741 14.127941 3.861135 20 C 6.779563 4.595395 4.869369 13.426095 3.838689 21 C 6.039349 2.199213 1.322424 12.292830 3.504600 22 C 2.313879 6.416316 7.924824 7.771258 4.749338 23 C 7.357386 5.200961 4.985942 14.373148 4.327580 24 C 2.447093 6.680377 8.640839 5.392371 5.469679 25 C 6.416086 1.323813 1.353091 11.770712 4.038212 26 C 3.732656 7.887034 9.767110 4.832299 6.770292 27 C 2.823600 6.444556 8.575398 4.834664 5.503631 28 C 4.867320 8.737900 10.700407 3.509382 7.860368 29 C 4.207659 7.456318 9.620803 3.511748 6.795072 30 C 5.060684 8.548545 10.636594 2.592396 7.874585 31 C 6.455771 9.677386 11.782396 1.163117 9.189412 32 H 3.327603 4.928403 5.928497 10.927492 2.141950 33 H 2.962256 2.713229 4.211471 9.347412 2.162824 34 H 3.982569 3.298021 3.918900 10.980895 2.202739 35 H 2.758503 5.284888 7.046354 9.259447 2.814432 36 H 4.038091 5.455709 6.747073 11.014366 2.760774 37 H 3.258825 6.373953 7.828262 10.149524 3.496716 38 H 3.740508 1.953303 4.042311 9.572342 1.929180 39 H 5.193234 3.523887 4.778972 11.347633 2.703759 40 H 7.570607 5.853360 5.242611 14.984726 4.725327 41 H 7.517230 5.192416 5.483855 13.818882 4.710510 42 H 6.371663 3.226844 2.152265 12.903576 3.902735 43 H 3.357239 7.251077 8.662997 7.742013 5.762909 44 H 7.132976 2.102480 2.148238 11.960910 4.873173 45 H 4.091735 8.321605 10.052737 5.636731 7.076944 46 H 2.444738 5.667308 7.853701 5.657752 4.703868 47 H 5.835232 9.704702 11.608628 3.487455 8.849244 48 H 4.841997 7.573375 9.788633 3.491752 7.115586 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529643 3.903106 3.068515 0.000000 15 C 1.502261 2.881082 3.850549 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851799 4.482293 17 C 3.550556 3.642472 1.395775 3.601658 4.884644 18 C 3.663710 4.373638 5.853221 4.278157 2.216762 19 C 4.447357 4.371851 2.449456 4.873488 5.823140 20 C 4.730512 4.799566 2.439733 4.669544 6.144467 21 C 4.799525 2.524810 3.397127 5.990146 5.388676 22 C 3.912754 4.485394 6.146255 4.781228 2.437355 23 C 5.070584 5.068840 2.795994 5.193441 6.515971 24 C 4.920836 5.486478 6.971306 5.317294 3.576347 25 C 5.569213 3.463472 4.003482 6.467330 6.133067 26 C 6.151736 6.646247 8.278819 6.580478 4.721860 27 C 5.191323 5.704668 6.952380 5.363948 4.109772 28 C 7.340060 7.765138 9.369787 7.652366 5.968855 29 C 6.552471 6.973236 8.216029 6.630086 5.495408 30 C 7.515826 7.910967 9.345829 7.677566 6.295675 31 C 8.889096 9.231042 10.638661 8.981217 7.706391 32 H 1.095297 2.815239 2.628978 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177582 2.610692 34 H 2.741915 1.088946 2.866475 4.219519 3.052874 35 H 2.160986 4.174180 3.533960 1.090877 2.732916 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709343 3.775491 3.728406 39 H 3.728233 3.887078 2.129099 3.586936 4.898418 40 H 5.167060 5.049547 3.426738 5.665436 6.474272 41 H 5.611496 5.714213 3.426394 5.367361 6.999818 42 H 4.961072 2.863639 3.702398 6.235242 5.549648 43 H 4.950102 5.346891 7.144498 5.831240 3.498585 44 H 6.419991 4.446146 4.796318 7.181422 6.979360 45 H 6.339332 6.845371 8.564268 6.879372 4.850031 46 H 4.532382 5.080820 6.087447 4.612812 3.698058 47 H 8.283570 8.682865 10.364392 8.624590 6.868907 48 H 7.016642 7.394608 8.453146 6.966566 6.129116 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608744 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418198 4.103057 6.809814 4.130962 4.722905 22 C 6.634616 7.237746 1.373191 7.995888 8.515455 23 C 2.370772 2.388284 8.606835 1.388909 1.387969 24 C 7.866107 7.703992 1.467808 9.219247 9.080188 25 C 4.583484 4.098606 7.262496 5.181815 4.745928 26 C 9.093468 9.071746 2.508741 10.461130 10.444406 27 C 8.031940 7.449371 2.476685 9.332397 8.826357 28 C 10.276630 10.049844 3.777743 11.634808 11.433414 29 C 9.346402 8.606794 3.756700 10.627023 9.970110 30 C 10.394025 9.846145 4.267508 11.714318 11.222775 31 C 11.732659 11.054491 5.696758 13.036375 12.418703 32 H 2.754104 3.837009 4.316358 3.981997 4.808248 33 H 4.122629 4.470439 3.578365 5.447832 5.721385 34 H 2.913905 4.171442 4.667892 4.197606 5.168460 35 H 4.574477 3.812153 4.068037 5.598458 4.977182 36 H 3.397578 2.968708 5.339139 4.182325 3.826914 37 H 4.575659 4.603042 4.330642 5.541915 5.561465 38 H 3.983906 2.881600 4.847935 5.033955 4.193096 39 H 3.353242 1.084438 6.520217 3.869965 2.151084 40 H 2.154526 3.869361 8.638893 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321689 4.597422 7.073046 3.959614 5.097023 43 H 7.551608 8.273533 2.218441 8.904090 9.539431 44 H 5.464851 4.624641 7.983970 5.941420 5.158417 45 H 9.236169 9.481599 2.741121 10.608028 10.829783 46 H 7.248705 6.472829 2.661148 8.503904 7.838993 47 H 11.220536 11.088749 4.656949 12.588047 12.471325 48 H 9.671675 8.674387 4.626699 10.894554 10.001358 21 22 23 24 25 21 C 0.000000 22 C 6.830908 0.000000 23 C 4.712969 8.823591 0.000000 24 C 7.818138 2.537824 9.737702 0.000000 25 C 2.087147 7.641162 5.230767 7.970376 0.000000 26 C 8.919986 3.035043 11.051847 1.402920 9.145325 27 C 7.923308 3.766525 9.658377 1.403105 7.717705 28 C 9.957451 4.416210 12.139253 2.424540 9.969400 29 C 9.072223 4.950327 10.880105 2.424689 8.673040 30 C 10.029414 5.215544 12.065329 2.799978 9.757822 31 C 11.259741 6.621173 13.324545 4.229256 10.837077 32 H 4.794826 4.235886 4.841731 5.688578 5.922446 33 H 3.252363 3.764115 6.105016 4.580785 3.887727 34 H 2.648849 4.459148 5.152743 5.927755 4.131731 35 H 6.298036 4.864042 5.739787 4.855319 6.446913 36 H 5.964618 5.803993 4.337256 6.372015 6.411038 37 H 6.875162 4.702336 5.954263 5.378797 7.495197 38 H 3.676528 5.578209 5.086712 5.514817 3.138914 39 H 4.574335 7.202070 3.376877 7.304541 4.135081 40 H 4.612960 8.512981 2.163377 9.950802 5.907855 41 H 5.540607 9.384135 2.145529 9.744868 5.232626 42 H 1.080805 6.891298 4.799885 8.200880 3.147107 43 H 7.560200 1.081076 9.794800 2.946592 8.434231 44 H 3.132076 8.475675 5.778774 8.555211 1.081067 45 H 9.111683 2.745390 11.316579 2.163512 9.562221 46 H 7.258058 4.022663 8.734272 2.146587 6.942408 47 H 10.845755 5.084064 13.141089 3.409975 10.917004 48 H 9.366084 5.891501 11.014414 3.410213 8.734678 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812630 6.127966 8.077158 7.506247 8.384047 33 H 5.692829 4.836639 6.776290 6.072286 6.942405 34 H 6.976406 6.361827 8.189922 7.671558 8.499669 35 H 6.175516 4.653151 7.112681 5.833064 6.969404 36 H 7.656990 6.333575 8.709469 7.566438 8.673575 37 H 6.515656 5.584456 7.613283 6.829142 7.753748 38 H 6.857540 5.123441 7.696283 6.194152 7.411259 39 H 8.699356 6.870715 9.568415 7.934348 9.231990 40 H 11.136051 10.171214 12.359095 11.493728 12.526816 41 H 11.131781 9.360253 12.045736 10.422739 11.726782 42 H 9.237763 8.468690 10.358256 9.676454 10.560786 43 H 2.933858 4.309158 4.265563 5.311136 5.296184 44 H 9.732498 8.151821 10.447819 8.987505 10.109526 45 H 1.085595 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254326 3.315310 0.000000 34 H 9.860569 2.586411 1.779276 0.000000 35 H 8.209479 3.061822 4.262401 4.716026 0.000000 36 H 9.948443 2.505693 4.735633 4.530746 1.776280 37 H 9.061009 2.487797 4.900107 4.856847 1.774644 38 H 8.573008 4.032778 2.551114 3.470922 3.471071 39 H 10.371390 4.285236 4.506256 4.628189 3.475861 40 H 13.875753 4.519557 6.127139 4.669931 6.483465 41 H 12.857394 5.783726 6.574139 6.173508 5.530227 42 H 11.839579 4.719929 3.649178 2.548087 6.703197 43 H 6.631093 5.175624 4.582816 5.225082 5.926550 44 H 11.093474 6.855922 4.776515 5.183204 7.044359 45 H 4.584413 6.847283 5.922235 7.009739 6.633301 46 H 4.601479 5.550363 4.326373 5.843849 3.811742 47 H 2.671109 8.960851 7.679318 9.041075 8.128101 48 H 2.673002 8.033465 6.550684 8.193984 6.060811 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812841 0.000000 39 H 3.090802 4.641437 2.413448 0.000000 40 H 5.004390 6.210145 6.009138 4.953679 0.000000 41 H 4.483355 6.254674 4.749604 2.504938 4.301250 42 H 6.199533 7.012996 4.499668 5.237223 4.204093 43 H 6.850911 5.680142 6.555620 8.257514 9.355005 44 H 7.085539 8.241591 3.658947 4.495530 6.698030 45 H 7.966165 6.713299 7.401866 9.220408 11.195447 46 H 5.504456 4.984623 4.192123 5.839714 9.393582 47 H 9.695162 8.521325 8.735838 10.632247 13.276067 48 H 7.813685 7.251123 6.270379 7.896648 11.817919 41 42 43 44 45 41 H 0.000000 42 H 6.003682 0.000000 43 H 10.426751 7.554459 0.000000 44 H 5.441002 4.163721 9.271365 0.000000 45 H 11.588568 9.308024 2.291557 10.231690 0.000000 46 H 8.329006 7.866867 4.771084 7.348486 4.296628 47 H 13.103844 11.201884 4.726093 11.404313 2.462558 48 H 10.348268 10.060866 6.330371 8.927384 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864659 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3648617501 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3105178454 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 39. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3617 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1332 231. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 2 cycles NFock= 2 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 0.000000369 -0.000000834 -0.000000637 2 9 0.000000232 -0.000000269 0.000000314 3 9 -0.000000238 0.000000911 0.000000909 4 8 -0.000000267 0.000000379 0.000000210 5 7 0.000000311 -0.000000065 0.000000894 6 7 -0.000000085 -0.000000200 -0.000000628 7 7 0.000000103 0.000000321 0.000000969 8 7 0.000000315 0.000000006 0.000001575 9 7 -0.000000244 -0.000000138 -0.000001064 10 6 0.000000092 0.000000144 0.000000196 11 6 -0.000000031 -0.000000093 -0.000000288 12 6 0.000000249 -0.000000296 0.000000480 13 6 0.000000026 0.000000364 0.000000340 14 6 -0.000000329 0.000000304 -0.000000568 15 6 0.000000022 -0.000000279 -0.000000417 16 6 0.000000023 0.000000117 0.000000547 17 6 -0.000000358 0.000000761 0.000000405 18 6 0.000000142 -0.000000502 -0.000000615 19 6 -0.000000089 0.000000312 0.000000556 20 6 -0.000000324 0.000000934 0.000000711 21 6 0.000000264 -0.000000053 0.000001333 22 6 0.000000266 -0.000000888 -0.000000681 23 6 -0.000000263 0.000000703 0.000000671 24 6 0.000000055 -0.000000443 -0.000000774 25 6 0.000000337 0.000000241 0.000001575 26 6 0.000000204 -0.000000733 -0.000000971 27 6 -0.000000137 -0.000000051 -0.000000699 28 6 0.000000110 -0.000000633 -0.000001122 29 6 -0.000000146 0.000000047 -0.000000724 30 6 -0.000000107 -0.000000289 -0.000000908 31 6 -0.000000055 -0.000000174 -0.000001077 32 1 0.000000034 -0.000000206 -0.000000327 33 1 0.000000269 -0.000000321 0.000000363 34 1 0.000000353 -0.000000441 0.000000402 35 1 -0.000000406 0.000000483 -0.000000587 36 1 -0.000000407 0.000000496 -0.000000476 37 1 -0.000000329 0.000000173 -0.000000932 38 1 -0.000000130 0.000000442 0.000000516 39 1 -0.000000381 0.000000913 0.000000478 40 1 0.000000077 0.000000139 0.000000640 41 1 -0.000000505 0.000001251 0.000000794 42 1 0.000000518 -0.000000418 0.000001207 43 1 0.000000457 -0.000001188 -0.000000845 44 1 0.000000128 0.000000520 0.000001737 45 1 0.000000286 -0.000001038 -0.000001114 46 1 -0.000000253 0.000000165 -0.000000487 47 1 0.000000180 -0.000000888 -0.000001256 48 1 -0.000000336 0.000000312 -0.000000623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001737 RMS 0.000000590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000029 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= 2.50D-11 DEPred=-2.19D-12 R=-1.14D+01 Trust test=-1.14D+01 RLast= 2.72D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-9.99407798D-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= 2.19664424D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 -0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59496 0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65149 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 -0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 -0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A4 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 -0.00000 0.00000 -0.00000 -0.00000 2.26832 A6 1.95702 -0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 -0.00000 0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 -0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 -0.00000 0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 -0.00000 0.00000 -0.00000 -0.00000 1.92505 A19 1.91038 0.00000 0.00000 -0.00000 -0.00000 1.91038 A20 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88471 A21 1.91835 -0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 0.00000 0.00000 -0.00000 -0.00000 1.90272 A23 1.88349 0.00000 0.00000 -0.00000 -0.00000 1.88349 A24 1.89623 0.00000 0.00000 0.00000 0.00000 1.89623 A25 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90749 -0.00000 0.00000 0.00000 0.00000 1.90749 A27 2.14424 0.00000 0.00000 0.00000 0.00000 2.14424 A28 2.10457 -0.00000 0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 0.00000 0.00000 0.00000 0.00000 2.03435 A30 1.91942 -0.00000 0.00000 -0.00000 -0.00000 1.91942 A31 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A32 1.92369 0.00000 0.00000 0.00000 0.00000 1.92369 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89705 0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89485 -0.00000 0.00000 -0.00000 -0.00000 1.89485 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A38 2.17768 -0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04553 0.00000 0.00000 0.00000 0.00000 2.04553 A41 2.15577 -0.00000 0.00000 -0.00000 -0.00000 2.15577 A42 2.13192 -0.00000 0.00000 -0.00000 -0.00000 2.13191 A43 2.05488 -0.00000 0.00000 -0.00000 -0.00000 2.05488 A44 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637 A45 2.00160 -0.00000 0.00000 0.00000 0.00000 2.00160 A46 2.07282 -0.00000 0.00000 -0.00000 -0.00000 2.07282 A47 2.20865 0.00000 0.00000 0.00000 0.00000 2.20865 A48 2.04913 0.00000 0.00000 -0.00000 -0.00000 2.04913 A49 2.11211 -0.00000 0.00000 -0.00000 -0.00000 2.11211 A50 2.12194 0.00000 0.00000 0.00000 0.00000 2.12194 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12322 -0.00000 0.00000 -0.00000 -0.00000 2.12322 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 1.92807 -0.00000 0.00000 -0.00000 -0.00000 1.92807 A55 2.14073 0.00000 0.00000 -0.00000 -0.00000 2.14073 A56 2.21437 0.00000 0.00000 0.00000 0.00000 2.21437 A57 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A58 2.11025 0.00000 0.00000 0.00000 0.00000 2.11025 A59 2.25088 0.00000 0.00000 -0.00000 -0.00000 2.25088 A60 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 A61 2.08615 0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A63 2.12607 0.00000 0.00000 0.00000 0.00000 2.12607 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.07631 -0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 0.00000 0.00000 0.00000 0.00000 2.00532 A67 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A68 2.15574 -0.00000 0.00000 -0.00000 -0.00000 2.15574 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 -0.00000 0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07171 -0.00000 0.00000 -0.00000 -0.00000 2.07171 A74 2.10427 0.00000 0.00000 0.00000 0.00000 2.10427 A75 2.09013 0.00000 0.00000 0.00000 0.00000 2.09013 A76 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A77 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08999 A78 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10278 -0.00000 0.00000 -0.00000 -0.00000 2.10278 A80 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A81 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A82 2.09328 -0.00000 0.00000 0.00000 0.00000 2.09328 A83 2.09586 0.00000 0.00000 -0.00000 -0.00000 2.09586 A84 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D1 0.00526 -0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12107 -0.00000 0.00000 -0.00000 -0.00000 -3.12107 D3 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D4 3.12494 0.00000 0.00000 0.00000 0.00000 3.12494 D5 -2.84355 -0.00000 0.00000 0.00000 0.00000 -2.84354 D6 -0.75946 0.00000 0.00000 0.00000 0.00000 -0.75946 D7 1.35325 -0.00000 0.00000 0.00000 0.00000 1.35325 D8 3.00371 -0.00000 0.00000 -0.00000 -0.00000 3.00371 D9 0.01494 0.00000 0.00000 0.00000 0.00000 0.01494 D10 -1.01660 -0.00000 0.00000 -0.00000 -0.00000 -1.01661 D11 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0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.454425D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748935 -1.664391 2.622771 2 9 0 -3.555855 -0.969137 1.768336 3 9 0 -6.961810 -0.892984 -1.449291 4 8 0 -0.770954 0.251596 -1.224660 5 7 0 -2.109166 1.983783 0.749146 6 7 0 1.548945 -1.080074 0.259551 7 7 0 -1.832916 2.689720 -0.368489 8 7 0 -3.694818 3.487532 0.625645 9 7 0 8.590532 0.979990 -1.725812 10 6 0 -1.492861 -0.226083 -0.115074 11 6 0 -0.877927 -1.596627 0.293745 12 6 0 -1.355132 0.789131 1.047532 13 6 0 -2.971500 -0.419449 -0.464913 14 6 0 -0.803466 -2.546279 -0.903093 15 6 0 0.481908 -1.425983 0.908981 16 6 0 -3.932428 -0.776910 0.480844 17 6 0 -3.422346 -0.231623 -1.772447 18 6 0 2.645811 -0.977207 1.082637 19 6 0 -5.275402 -0.941798 0.182405 20 6 0 -4.759809 -0.387367 -2.124196 21 6 0 -3.227292 2.461607 1.316807 22 6 0 2.399122 -1.256205 2.404362 23 6 0 -5.667102 -0.739844 -1.134733 24 6 0 3.931035 -0.573823 0.499593 25 6 0 -2.812045 3.580255 -0.395613 26 6 0 5.129830 -0.655466 1.223755 27 6 0 3.964126 -0.089736 -0.816944 28 6 0 6.329468 -0.255669 0.656729 29 6 0 5.158989 0.311282 -1.394565 30 6 0 6.349583 0.232043 -0.658459 31 6 0 7.584882 0.644217 -1.247517 32 1 0 -1.542631 -2.019849 1.054487 33 1 0 -0.300455 1.052196 1.158496 34 1 0 -1.726042 0.385127 1.988282 35 1 0 -0.126062 -2.143094 -1.657135 36 1 0 -1.792345 -2.676703 -1.350649 37 1 0 -0.432890 -3.524754 -0.586511 38 1 0 -0.969625 1.204765 -1.298558 39 1 0 -2.689630 0.037799 -2.525140 40 1 0 -5.988799 -1.215303 0.951087 41 1 0 -5.101273 -0.239676 -3.142957 42 1 0 -3.649770 2.040201 2.217954 43 1 0 3.081136 -1.233108 3.242842 44 1 0 -2.880755 4.322625 -1.178475 45 1 0 5.131366 -1.047013 2.236280 46 1 0 3.035147 -0.032114 -1.374379 47 1 0 7.254503 -0.322865 1.220362 48 1 0 5.179382 0.688083 -2.412242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443496 0.000000 3 F 8.753990 4.686091 0.000000 4 O 4.558924 4.266602 6.299779 0.000000 5 N 4.998839 3.442586 6.054508 2.947404 0.000000 6 N 2.562469 5.324257 8.682631 3.059110 4.796738 7 N 5.879785 4.574033 6.348972 2.793786 1.350469 8 N 7.090681 4.602929 5.845298 4.737499 2.188791 9 N 9.348452 12.788388 15.667157 9.403144 11.027989 10 C 3.819709 2.890555 5.668712 1.407305 2.451574 11 C 2.841767 3.120810 6.367646 2.394352 3.813486 12 C 3.595587 2.907619 6.363841 2.406879 1.443882 13 C 4.992526 2.372978 4.137125 2.422792 2.827204 14 C 3.952138 4.147235 6.399759 2.816481 4.995619 15 C 1.750776 4.153400 7.826524 2.989374 4.285524 16 C 5.224044 1.355136 3.593891 3.736507 3.319292 17 C 6.226584 3.619240 3.615195 2.750173 3.604289 18 C 2.538183 6.239464 9.936002 4.302076 5.611460 19 C 6.539891 2.339395 2.347080 4.867656 4.348020 20 C 7.383139 4.115795 2.357955 4.138648 4.572128 21 C 5.877056 3.475894 5.731597 4.168549 1.341924 22 C 1.713894 5.995722 10.129640 5.049024 5.793265 23 C 7.492607 3.596909 1.341143 4.996330 4.860664 24 C 3.977812 7.603914 11.070415 5.075733 6.564119 25 C 7.021220 5.092435 6.191983 3.991659 2.086440 26 C 4.708228 8.708391 12.385852 6.452654 7.719712 27 C 4.964739 8.000446 10.973657 4.764842 6.605830 28 C 6.082119 9.973180 13.472177 7.362943 8.731221 29 C 6.284175 9.359056 12.180600 5.932677 7.760079 30 C 6.762410 10.268878 13.382237 7.143039 8.752164 31 C 8.187733 11.653940 14.629079 8.365086 9.987776 32 H 2.799489 2.380472 6.075050 3.308997 4.055030 33 H 3.259626 3.880119 7.413361 2.557687 2.075297 34 H 3.275455 2.287056 6.392476 3.354552 2.058628 35 H 4.394585 4.987535 6.952224 2.517431 5.172427 36 H 4.823997 3.969108 5.469438 3.103876 5.121489 37 H 3.893219 4.672194 7.092066 3.844780 5.910826 38 H 5.153866 4.562924 6.350555 0.976455 2.469517 39 H 6.420449 4.494241 4.502813 2.327719 3.852887 40 H 6.956527 2.578315 2.610068 5.840512 5.032543 41 H 8.336569 5.200119 2.599406 4.761605 5.389336 42 H 5.765109 3.044190 5.746465 4.830972 2.129330 43 H 2.451460 6.803933 11.090201 6.082887 6.595919 44 H 7.966710 6.094440 6.628040 4.585485 3.127499 45 H 4.442548 8.700163 12.643261 6.964328 7.988904 46 H 4.885519 7.361791 10.034234 3.819595 5.919218 47 H 6.788878 10.843514 14.476037 8.409286 9.655101 48 H 7.107345 9.824865 12.281514 6.083368 8.049605 6 7 8 9 10 6 N 0.000000 7 N 5.103211 0.000000 8 N 6.963770 2.256432 0.000000 9 N 7.600624 10.649590 12.757231 0.000000 10 C 3.181545 2.946483 4.380435 10.282212 0.000000 11 C 2.481472 4.441095 5.821830 10.018447 1.556813 12 C 3.542387 2.417774 3.596316 10.326863 1.549607 13 C 4.625548 3.312492 4.120316 11.714473 1.531716 14 C 3.005884 5.362952 6.863223 10.067703 2.545497 15 C 1.296140 4.891764 6.455072 8.858929 2.527481 16 C 5.494208 4.140874 4.273510 12.836687 2.570995 17 C 5.437151 3.609934 4.433644 12.073914 2.543586 18 C 1.375198 5.967505 7.768289 6.859862 4.373478 19 C 6.826184 5.034095 4.723735 14.127940 3.861135 20 C 6.779562 4.595396 4.869360 13.426093 3.838689 21 C 6.039348 2.199214 1.322424 12.292830 3.504598 22 C 2.313879 6.416321 7.924833 7.771259 4.749341 23 C 7.357385 5.200963 4.985934 14.373146 4.327580 24 C 2.447093 6.680376 8.640841 5.392371 5.469679 25 C 6.416084 1.323813 1.353091 11.770707 4.038212 26 C 3.732656 7.887037 9.767117 4.832300 6.770293 27 C 2.823600 6.444547 8.575392 4.834664 5.503628 28 C 4.867319 8.737901 10.700413 3.509382 7.860368 29 C 4.207659 7.456309 9.620796 3.511749 6.795069 30 C 5.060684 8.548541 10.636593 2.592396 7.874584 31 C 6.455771 9.677381 11.782395 1.163116 9.189411 32 H 3.327603 4.928404 5.928496 10.927492 2.141950 33 H 2.962255 2.713228 4.211471 9.347411 2.162824 34 H 3.982569 3.298021 3.918900 10.980894 2.202739 35 H 2.758505 5.284889 7.046350 9.259448 2.814431 36 H 4.038092 5.455710 6.747068 11.014367 2.760775 37 H 3.258826 6.373954 7.828260 10.149525 3.496716 38 H 3.740507 1.953302 4.042309 9.572339 1.929180 39 H 5.193232 3.523888 4.778965 11.347630 2.703758 40 H 7.570607 5.853362 5.242606 14.984725 4.725327 41 H 7.517229 5.192416 5.483845 13.818879 4.710510 42 H 6.371663 3.226844 2.152265 12.903578 3.902732 43 H 3.357239 7.251083 8.663009 7.742013 5.762912 44 H 7.132974 2.102480 2.148238 11.960903 4.873173 45 H 4.091735 8.321612 10.052749 5.636731 7.076947 46 H 2.444738 5.667295 7.853689 5.657752 4.703863 47 H 5.835231 9.704706 11.608637 3.487455 8.849245 48 H 4.841997 7.573362 9.788621 3.491753 7.115582 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529643 3.903106 3.068515 0.000000 15 C 1.502261 2.881084 3.850549 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851799 4.482294 17 C 3.550556 3.642471 1.395775 3.601658 4.884644 18 C 3.663710 4.373640 5.853221 4.278157 2.216762 19 C 4.447357 4.371851 2.449456 4.873488 5.823141 20 C 4.730513 4.799565 2.439733 4.669544 6.144467 21 C 4.799524 2.524810 3.397122 5.990143 5.388677 22 C 3.912754 4.485399 6.146257 4.781226 2.437355 23 C 5.070584 5.068839 2.795994 5.193441 6.515972 24 C 4.920836 5.486479 6.971306 5.317294 3.576347 25 C 5.569213 3.463471 4.003481 6.467329 6.133067 26 C 6.151736 6.646251 8.278820 6.580476 4.721860 27 C 5.191323 5.704664 6.952378 5.363951 4.109771 28 C 7.340060 7.765141 9.369788 7.652365 5.968855 29 C 6.552471 6.973231 8.216026 6.630089 5.495408 30 C 7.515825 7.910966 9.345828 7.677566 6.295675 31 C 8.889096 9.231041 10.638659 8.981218 7.706391 32 H 1.095297 2.815240 2.628978 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177583 2.610694 34 H 2.741916 1.088946 2.866474 4.219519 3.052876 35 H 2.160986 4.174180 3.533959 1.090877 2.732916 36 H 2.169506 4.237267 2.696318 1.093251 3.441287 37 H 2.165775 4.704278 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709343 3.775492 3.728407 39 H 3.728234 3.887077 2.129099 3.586936 4.898418 40 H 5.167061 5.049547 3.426738 5.665436 6.474273 41 H 5.611496 5.714212 3.426394 5.367361 6.999818 42 H 4.961070 2.863639 3.702391 6.235238 5.549649 43 H 4.950102 5.346898 7.144501 5.831238 3.498585 44 H 6.419991 4.446146 4.796318 7.181421 6.979360 45 H 6.339332 6.845378 8.564270 6.879367 4.850031 46 H 4.532382 5.080811 6.087443 4.612817 3.698058 47 H 8.283569 8.682870 10.364393 8.624587 6.868907 48 H 7.016642 7.394601 8.453142 6.966570 6.129116 16 17 18 19 20 16 C 0.000000 17 C 2.373783 0.000000 18 C 6.608745 6.747587 0.000000 19 C 1.385581 2.785609 7.972283 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418193 4.103051 6.809818 4.130956 4.722898 22 C 6.634619 7.237747 1.373191 7.995891 8.515457 23 C 2.370772 2.388284 8.606835 1.388909 1.387969 24 C 7.866108 7.703991 1.467808 9.219247 9.080187 25 C 4.583484 4.098604 7.262498 5.181814 4.745926 26 C 9.093469 9.071746 2.508741 10.461131 10.444406 27 C 8.031938 7.449368 2.476685 9.332395 8.826355 28 C 10.276631 10.049843 3.777743 11.634809 11.433414 29 C 9.346400 8.606791 3.756700 10.627021 9.970107 30 C 10.394024 9.846143 4.267508 11.714318 11.222773 31 C 11.732658 11.054488 5.696758 13.036374 12.418701 32 H 2.754105 3.837009 4.316358 3.981998 4.808249 33 H 4.122629 4.470439 3.578368 5.447832 5.721385 34 H 2.913905 4.171441 4.667895 4.197605 5.168459 35 H 4.574476 3.812152 4.068038 5.598457 4.977181 36 H 3.397578 2.968709 5.339139 4.182324 3.826914 37 H 4.575659 4.603043 4.330641 5.541915 5.561465 38 H 3.983906 2.881600 4.847935 5.033955 4.193096 39 H 3.353243 1.084438 6.520217 3.869965 2.151084 40 H 2.154526 3.869361 8.638894 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321680 4.597413 7.073051 3.959604 5.097013 43 H 7.551611 8.273535 2.218441 8.904094 9.539434 44 H 5.464852 4.624640 7.983970 5.941420 5.158415 45 H 9.236172 9.481600 2.741121 10.608030 10.829784 46 H 7.248701 6.472825 2.661148 8.503901 7.838990 47 H 11.220538 11.088748 4.656949 12.588049 12.471324 48 H 9.671672 8.674383 4.626699 10.894550 10.001354 21 22 23 24 25 21 C 0.000000 22 C 6.830917 0.000000 23 C 4.712962 8.823593 0.000000 24 C 7.818140 2.537824 9.737701 0.000000 25 C 2.087147 7.641168 5.230765 7.970375 0.000000 26 C 8.919994 3.035043 11.051848 1.402920 9.145330 27 C 7.923304 3.766525 9.658374 1.403105 7.717697 28 C 9.957457 4.416211 12.139253 2.424540 9.969403 29 C 9.072218 4.950327 10.880103 2.424689 8.673031 30 C 10.029414 5.215544 12.065327 2.799978 9.757819 31 C 11.259741 6.621174 13.324543 4.229257 10.837073 32 H 4.794825 4.235886 4.841732 5.688578 5.922446 33 H 3.252365 3.764121 6.105015 4.580786 3.887727 34 H 2.648849 4.459155 5.152742 5.927757 4.131731 35 H 6.298034 4.864041 5.739786 4.855320 6.446911 36 H 5.964614 5.803992 4.337256 6.372016 6.411038 37 H 6.875160 4.702332 5.954263 5.378797 7.495196 38 H 3.676526 5.578212 5.086711 5.514816 3.138912 39 H 4.574328 7.202071 3.376877 7.304540 4.135077 40 H 4.612954 8.512984 2.163377 9.950802 5.907855 41 H 5.540599 9.384136 2.145529 9.744867 5.232623 42 H 1.080805 6.891308 4.799874 8.200884 3.147107 43 H 7.560212 1.081076 9.794803 2.946592 8.434240 44 H 3.132076 8.475680 5.778774 8.555209 1.081067 45 H 9.111696 2.745391 11.316581 2.163512 9.562230 46 H 7.258048 4.022662 8.734269 2.146587 6.942394 47 H 10.845765 5.084065 13.141090 3.409975 10.917010 48 H 9.366075 5.891500 11.014410 3.410213 8.734664 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812630 6.127966 8.077158 7.506247 8.384047 33 H 5.692835 4.836634 6.776294 6.072282 6.942404 34 H 6.976411 6.361824 8.189926 7.671555 8.499670 35 H 6.175514 4.653154 7.112680 5.833068 6.969405 36 H 7.656988 6.333577 8.709467 7.566441 8.673576 37 H 6.515652 5.584460 7.613281 6.829146 7.753749 38 H 6.857542 5.123435 7.696283 6.194146 7.411256 39 H 8.699356 6.870711 9.568414 7.934344 9.231988 40 H 11.136053 10.171213 12.359096 11.493726 12.526816 41 H 11.131780 9.360251 12.045735 10.422736 11.726779 42 H 9.237772 8.468687 10.358265 9.676451 10.560788 43 H 2.933859 4.309158 4.265563 5.311136 5.296184 44 H 9.732501 8.151812 10.447821 8.987495 10.109521 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254326 3.315310 0.000000 34 H 9.860570 2.586411 1.779276 0.000000 35 H 8.209480 3.061822 4.262402 4.716026 0.000000 36 H 9.948444 2.505692 4.735634 4.530746 1.776280 37 H 9.061011 2.487798 4.900108 4.856848 1.774644 38 H 8.573005 4.032778 2.551114 3.470921 3.471071 39 H 10.371387 4.285237 4.506255 4.628188 3.475860 40 H 13.875752 4.519557 6.127139 4.669931 6.483464 41 H 12.857391 5.783727 6.574138 6.173507 5.530225 42 H 11.839581 4.719926 3.649180 2.548088 6.703193 43 H 6.631094 5.175624 4.582824 5.225090 5.926549 44 H 11.093468 6.855922 4.776514 5.183204 7.044357 45 H 4.584413 6.847283 5.922244 7.009748 6.633297 46 H 4.601479 5.550363 4.326364 5.843842 3.811749 47 H 2.671109 8.960851 7.679324 9.041081 8.128098 48 H 2.673002 8.033465 6.550677 8.193978 6.060816 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968044 4.812842 0.000000 39 H 3.090804 4.641437 2.413447 0.000000 40 H 5.004389 6.210145 6.009138 4.953679 0.000000 41 H 4.483355 6.254675 4.749603 2.504938 4.301250 42 H 6.199528 7.012993 4.499666 5.237215 4.204083 43 H 6.850909 5.680138 6.555625 8.257516 9.355009 44 H 7.085539 8.241590 3.658946 4.495527 6.698031 45 H 7.966161 6.713292 7.401870 9.220408 11.195451 46 H 5.504461 4.984631 4.192114 5.839710 9.393579 47 H 9.695160 8.521320 8.735840 10.632246 13.276069 48 H 7.813689 7.251129 6.270371 7.896643 11.817916 41 42 43 44 45 41 H 0.000000 42 H 6.003672 0.000000 43 H 10.426753 7.554472 0.000000 44 H 5.441000 4.163721 9.271373 0.000000 45 H 11.588567 9.308038 2.291559 10.231698 0.000000 46 H 8.329002 7.866858 4.771083 7.348471 4.296628 47 H 13.103843 11.201895 4.726094 11.404318 2.462558 48 H 10.348264 10.060859 6.330370 8.927368 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864659 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3648360118 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3104921000 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 419. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3490 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 419. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 2815 2466. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000264 -0.000000794 -0.000000543 2 9 0.000000222 -0.000000263 0.000000267 3 9 -0.000000303 0.000000892 0.000000877 4 8 -0.000000078 0.000000449 0.000000255 5 7 0.000000311 -0.000000110 0.000000960 6 7 0.000000061 -0.000000160 -0.000000502 7 7 0.000000124 0.000000163 0.000001242 8 7 0.000000417 0.000000161 0.000001700 9 7 -0.000000108 -0.000000098 -0.000001138 10 6 -0.000000096 0.000000103 0.000000138 11 6 -0.000000117 -0.000000003 -0.000000299 12 6 0.000000214 -0.000000165 0.000000490 13 6 -0.000000223 0.000000288 0.000000419 14 6 -0.000000297 0.000000300 -0.000000600 15 6 0.000000097 -0.000000372 -0.000000483 16 6 0.000000051 0.000000131 0.000000317 17 6 -0.000000235 0.000000717 0.000000615 18 6 0.000000107 -0.000000514 -0.000000771 19 6 0.000000071 0.000000310 0.000000655 20 6 -0.000000346 0.000000946 0.000000655 21 6 0.000000469 -0.000000239 0.000001159 22 6 0.000000347 -0.000000863 -0.000000812 23 6 -0.000000271 0.000000719 0.000000747 24 6 0.000000035 -0.000000436 -0.000000797 25 6 0.000000083 0.000000317 0.000001379 26 6 0.000000106 -0.000000728 -0.000001024 27 6 -0.000000106 -0.000000073 -0.000000619 28 6 0.000000132 -0.000000644 -0.000001114 29 6 -0.000000198 0.000000010 -0.000000708 30 6 -0.000000025 -0.000000254 -0.000000985 31 6 -0.000000352 -0.000000258 -0.000000913 32 1 0.000000038 -0.000000188 -0.000000324 33 1 0.000000276 -0.000000338 0.000000373 34 1 0.000000382 -0.000000463 0.000000403 35 1 -0.000000418 0.000000465 -0.000000575 36 1 -0.000000389 0.000000506 -0.000000459 37 1 -0.000000335 0.000000196 -0.000000926 38 1 -0.000000105 0.000000408 0.000000500 39 1 -0.000000415 0.000000897 0.000000450 40 1 0.000000065 0.000000141 0.000000619 41 1 -0.000000528 0.000001258 0.000000746 42 1 0.000000539 -0.000000387 0.000001176 43 1 0.000000438 -0.000001164 -0.000000824 44 1 0.000000132 0.000000550 0.000001714 45 1 0.000000302 -0.000001008 -0.000001117 46 1 -0.000000178 0.000000169 -0.000000461 47 1 0.000000172 -0.000000878 -0.000001251 48 1 -0.000000332 0.000000307 -0.000000608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001714 RMS 0.000000590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000034 Search for a local minimum. Step number 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= 9.55D-12 DEPred=-1.45D-12 R=-6.57D+00 Trust test=-6.57D+00 RLast= 1.83D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-1.21004047D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664421D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59496 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 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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=-1.629460D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748932 -1.664385 2.622769 2 9 0 -3.555854 -0.969138 1.768335 3 9 0 -6.961811 -0.892986 -1.449290 4 8 0 -0.770954 0.251597 -1.224661 5 7 0 -2.109165 1.983783 0.749147 6 7 0 1.548945 -1.080076 0.259549 7 7 0 -1.832921 2.689718 -0.368489 8 7 0 -3.694814 3.487535 0.625656 9 7 0 8.590534 0.979987 -1.725809 10 6 0 -1.492861 -0.226083 -0.115076 11 6 0 -0.877928 -1.596627 0.293741 12 6 0 -1.355131 0.789130 1.047531 13 6 0 -2.971501 -0.419449 -0.464914 14 6 0 -0.803465 -2.546278 -0.903098 15 6 0 0.481908 -1.425983 0.908978 16 6 0 -3.932428 -0.776911 0.480843 17 6 0 -3.422347 -0.231623 -1.772448 18 6 0 2.645810 -0.977206 1.082636 19 6 0 -5.275402 -0.941799 0.182404 20 6 0 -4.759810 -0.387368 -2.124196 21 6 0 -3.227286 2.461609 1.316815 22 6 0 2.399119 -1.256199 2.404361 23 6 0 -5.667103 -0.739845 -1.134733 24 6 0 3.931035 -0.573823 0.499592 25 6 0 -2.812047 3.580256 -0.395608 26 6 0 5.129828 -0.655460 1.223758 27 6 0 3.964129 -0.089743 -0.816948 28 6 0 6.329467 -0.255663 0.656732 29 6 0 5.158992 0.311274 -1.394567 30 6 0 6.349584 0.232041 -0.658458 31 6 0 7.584884 0.644214 -1.247515 32 1 0 -1.542631 -2.019850 1.054483 33 1 0 -0.300454 1.052194 1.158494 34 1 0 -1.726039 0.385125 1.988282 35 1 0 -0.126062 -2.143092 -1.657139 36 1 0 -1.792344 -2.676702 -1.350654 37 1 0 -0.432889 -3.524753 -0.586516 38 1 0 -0.969627 1.204766 -1.298560 39 1 0 -2.689632 0.037798 -2.525142 40 1 0 -5.988799 -1.215305 0.951087 41 1 0 -5.101275 -0.239677 -3.142958 42 1 0 -3.649761 2.040204 2.217965 43 1 0 3.081132 -1.233100 3.242842 44 1 0 -2.880761 4.322625 -1.178469 45 1 0 5.131362 -1.047000 2.236286 46 1 0 3.035150 -0.032126 -1.374385 47 1 0 7.254501 -0.322854 1.220369 48 1 0 5.179387 0.688069 -2.412246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443491 0.000000 3 F 8.753987 4.686091 0.000000 4 O 4.558921 4.266601 6.299781 0.000000 5 N 4.998831 3.442585 6.054511 2.947405 0.000000 6 N 2.562469 5.324257 8.682632 3.059111 4.796739 7 N 5.879780 4.574029 6.348969 2.793786 1.350469 8 N 7.090672 4.602930 5.845309 4.737503 2.188791 9 N 9.348452 12.788388 15.667160 9.403146 11.027990 10 C 3.819706 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120810 6.367645 2.394352 3.813486 12 C 3.595580 2.907618 6.363842 2.406878 1.443882 13 C 4.992522 2.372978 4.137125 2.422793 2.827205 14 C 3.952140 4.147236 6.399759 2.816481 4.995620 15 C 1.750776 4.153398 7.826523 2.989374 4.285523 16 C 5.224040 1.355136 3.593891 3.736508 3.319293 17 C 6.226582 3.619240 3.615195 2.750174 3.604292 18 C 2.538183 6.239462 9.936001 4.302075 5.611457 19 C 6.539887 2.339395 2.347080 4.867657 4.348021 20 C 7.383136 4.115795 2.357955 4.138649 4.572131 21 C 5.877046 3.475896 5.731607 4.168552 1.341924 22 C 1.713894 5.995718 10.129638 5.049021 5.793258 23 C 7.492604 3.596909 1.341143 4.996331 4.860667 24 C 3.977812 7.603913 11.070415 5.075733 6.564117 25 C 7.021213 5.092433 6.191985 3.991661 2.086440 26 C 4.708228 8.708388 12.385852 6.452653 7.719707 27 C 4.964739 8.000447 10.973660 4.764845 6.605835 28 C 6.082118 9.973178 13.472178 7.362943 8.731218 29 C 6.284175 9.359057 12.180603 5.932680 7.760084 30 C 6.762409 10.268878 13.382239 7.143040 8.752164 31 C 8.187733 11.653939 14.629081 8.365088 9.987777 32 H 2.799489 2.380472 6.075048 3.308996 4.055030 33 H 3.259619 3.880118 7.413362 2.557685 2.075297 34 H 3.275446 2.287056 6.392478 3.354552 2.058628 35 H 4.394587 4.987536 6.952225 2.517431 5.172428 36 H 4.823999 3.969109 5.469438 3.103876 5.121490 37 H 3.893223 4.672194 7.092065 3.844780 5.910826 38 H 5.153863 4.562923 6.350554 0.976455 2.469518 39 H 6.420447 4.494241 4.502813 2.327721 3.852891 40 H 6.956523 2.578315 2.610068 5.840513 5.032544 41 H 8.336566 5.200119 2.599406 4.761607 5.389340 42 H 5.765098 3.044196 5.746481 4.830975 2.129330 43 H 2.451460 6.803928 11.090198 6.082884 6.595910 44 H 7.966704 6.094437 6.628040 4.585487 3.127499 45 H 4.442547 8.700159 12.643260 6.964326 7.988895 46 H 4.885520 7.361794 10.034237 3.819600 5.919227 47 H 6.788877 10.843510 14.476037 8.409286 9.655095 48 H 7.107345 9.824868 12.281519 6.083373 8.049613 6 7 8 9 10 6 N 0.000000 7 N 5.103214 0.000000 8 N 6.963771 2.256432 0.000000 9 N 7.600623 10.649596 12.757232 0.000000 10 C 3.181546 2.946482 4.380438 10.282214 0.000000 11 C 2.481472 4.441094 5.821832 10.018447 1.556813 12 C 3.542387 2.417774 3.596316 10.326863 1.549607 13 C 4.625549 3.312489 4.120322 11.714475 1.531716 14 C 3.005883 5.362951 6.863228 10.067702 2.545497 15 C 1.296140 4.891764 6.455071 8.858929 2.527481 16 C 5.494208 4.140871 4.273515 12.836688 2.570995 17 C 5.437152 3.609933 4.433654 12.073917 2.543586 18 C 1.375197 5.967506 7.768286 6.859861 4.373477 19 C 6.826184 5.034092 4.723742 14.127941 3.861135 20 C 6.779563 4.595395 4.869372 13.426096 3.838689 21 C 6.039348 2.199213 1.322424 12.292829 3.504601 22 C 2.313879 6.416317 7.924824 7.771258 4.749338 23 C 7.357386 5.200961 4.985944 14.373149 4.327580 24 C 2.447093 6.680378 8.640839 5.392371 5.469679 25 C 6.416086 1.323813 1.353091 11.770713 4.038212 26 C 3.732656 7.887036 9.767110 4.832299 6.770292 27 C 2.823600 6.444556 8.575397 4.834664 5.503631 28 C 4.867320 8.737901 10.700407 3.509381 7.860368 29 C 4.207659 7.456318 9.620802 3.511748 6.795072 30 C 5.060684 8.548546 10.636594 2.592396 7.874585 31 C 6.455771 9.677387 11.782395 1.163117 9.189412 32 H 3.327603 4.928403 5.928497 10.927492 2.141950 33 H 2.962255 2.713230 4.211470 9.347410 2.162824 34 H 3.982568 3.298021 3.918900 10.980893 2.202739 35 H 2.758504 5.284888 7.046355 9.259448 2.814432 36 H 4.038091 5.455709 6.747074 11.014367 2.760775 37 H 3.258825 6.373953 7.828263 10.149524 3.496716 38 H 3.740509 1.953303 4.042312 9.572343 1.929180 39 H 5.193234 3.523888 4.778975 11.347634 2.703759 40 H 7.570607 5.853359 5.242612 14.984726 4.725327 41 H 7.517230 5.192416 5.483858 13.818883 4.710510 42 H 6.371662 3.226844 2.152265 12.903574 3.902736 43 H 3.357239 7.251078 8.662997 7.742012 5.762909 44 H 7.132977 2.102480 2.148238 11.960912 4.873173 45 H 4.091735 8.321607 10.052737 5.636731 7.076944 46 H 2.444738 5.667307 7.853700 5.657752 4.703867 47 H 5.835231 9.704704 11.608628 3.487455 8.849244 48 H 4.841997 7.573375 9.788632 3.491752 7.115586 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529643 3.903106 3.068515 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851799 4.482293 17 C 3.550556 3.642472 1.395775 3.601658 4.884644 18 C 3.663710 4.373638 5.853221 4.278157 2.216762 19 C 4.447356 4.371851 2.449456 4.873488 5.823140 20 C 4.730512 4.799567 2.439733 4.669544 6.144467 21 C 4.799526 2.524810 3.397128 5.990147 5.388676 22 C 3.912754 4.485394 6.146255 4.781228 2.437354 23 C 5.070584 5.068840 2.795994 5.193441 6.515971 24 C 4.920836 5.486477 6.971306 5.317294 3.576347 25 C 5.569213 3.463472 4.003482 6.467330 6.133067 26 C 6.151736 6.646246 8.278819 6.580477 4.721859 27 C 5.191324 5.704667 6.952380 5.363948 4.109772 28 C 7.340060 7.765138 9.369788 7.652366 5.968855 29 C 6.552471 6.973234 8.216029 6.630087 5.495408 30 C 7.515826 7.910966 9.345829 7.677566 6.295675 31 C 8.889096 9.231041 10.638661 8.981218 7.706391 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741915 1.088946 2.866476 4.219519 3.052873 35 H 2.160986 4.174180 3.533960 1.090877 2.732916 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709343 3.775491 3.728407 39 H 3.728233 3.887079 2.129099 3.586935 4.898418 40 H 5.167060 5.049548 3.426738 5.665437 6.474272 41 H 5.611495 5.714214 3.426394 5.367360 6.999817 42 H 4.961072 2.863639 3.702400 6.235243 5.549647 43 H 4.950102 5.346891 7.144498 5.831240 3.498585 44 H 6.419992 4.446146 4.796317 7.181422 6.979361 45 H 6.339332 6.845371 8.564268 6.879371 4.850031 46 H 4.532382 5.080818 6.087447 4.612813 3.698058 47 H 8.283570 8.682865 10.364392 8.624590 6.868906 48 H 7.016642 7.394607 8.453146 6.966567 6.129116 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418199 4.103060 6.809813 4.130963 4.722908 22 C 6.634616 7.237746 1.373191 7.995888 8.515455 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866107 7.703992 1.467808 9.219246 9.080188 25 C 4.583483 4.098607 7.262497 5.181814 4.745929 26 C 9.093467 9.071747 2.508740 10.461129 10.444406 27 C 8.031940 7.449371 2.476685 9.332397 8.826358 28 C 10.276630 10.049844 3.777743 11.634808 11.433415 29 C 9.346402 8.606795 3.756700 10.627023 9.970110 30 C 10.394025 9.846146 4.267507 11.714318 11.222776 31 C 11.732659 11.054491 5.696758 13.036375 12.418704 32 H 2.754104 3.837008 4.316358 3.981997 4.808247 33 H 4.122629 4.470439 3.578365 5.447832 5.721386 34 H 2.913906 4.171442 4.667891 4.197606 5.168461 35 H 4.574477 3.812152 4.068038 5.598458 4.977181 36 H 3.397579 2.968708 5.339139 4.182326 3.826914 37 H 4.575660 4.603042 4.330642 5.541915 5.561464 38 H 3.983906 2.881600 4.847936 5.033954 4.193096 39 H 3.353242 1.084438 6.520217 3.869964 2.151084 40 H 2.154526 3.869361 8.638893 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321691 4.597425 7.073044 3.959617 5.097027 43 H 7.551607 8.273533 2.218441 8.904090 9.539431 44 H 5.464850 4.624641 7.983971 5.941418 5.158417 45 H 9.236169 9.481599 2.741121 10.608027 10.829783 46 H 7.248704 6.472830 2.661148 8.503904 7.838994 47 H 11.220536 11.088749 4.656949 12.588047 12.471325 48 H 9.671675 8.674388 4.626699 10.894554 10.001359 21 22 23 24 25 21 C 0.000000 22 C 6.830908 0.000000 23 C 4.712972 8.823591 0.000000 24 C 7.818137 2.537824 9.737702 0.000000 25 C 2.087147 7.641163 5.230767 7.970377 0.000000 26 C 8.919985 3.035043 11.051847 1.402920 9.145327 27 C 7.923307 3.766525 9.658377 1.403105 7.717705 28 C 9.957450 4.416210 12.139253 2.424540 9.969401 29 C 9.072222 4.950326 10.880106 2.424688 8.673040 30 C 10.029413 5.215543 12.065329 2.799977 9.757823 31 C 11.259740 6.621173 13.324545 4.229256 10.837078 32 H 4.794827 4.235886 4.841730 5.688578 5.922446 33 H 3.252363 3.764115 6.105016 4.580784 3.887727 34 H 2.648849 4.459147 5.152744 5.927754 4.131731 35 H 6.298037 4.864042 5.739787 4.855320 6.446913 36 H 5.964620 5.803993 4.337256 6.372015 6.411039 37 H 6.875162 4.702335 5.954263 5.378797 7.495197 38 H 3.676529 5.578210 5.086711 5.514818 3.138915 39 H 4.574337 7.202070 3.376877 7.304542 4.135082 40 H 4.612961 8.512981 2.163377 9.950801 5.907854 41 H 5.540610 9.384135 2.145529 9.744868 5.232627 42 H 1.080805 6.891296 4.799889 8.200878 3.147107 43 H 7.560199 1.081076 9.794799 2.946592 8.434232 44 H 3.132076 8.475676 5.778773 8.555212 1.081067 45 H 9.111683 2.745390 11.316579 2.163512 9.562223 46 H 7.258056 4.022662 8.734272 2.146586 6.942407 47 H 10.845755 5.084064 13.141090 3.409975 10.917006 48 H 9.366083 5.891500 11.014415 3.410213 8.734678 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812630 6.127966 8.077158 7.506247 8.384047 33 H 5.692829 4.836637 6.776290 6.072284 6.942404 34 H 6.976405 6.361825 8.189921 7.671556 8.499668 35 H 6.175516 4.653152 7.112681 5.833065 6.969405 36 H 7.656989 6.333576 8.709469 7.566439 8.673576 37 H 6.515655 5.584457 7.613283 6.829142 7.753748 38 H 6.857542 5.123441 7.696285 6.194152 7.411260 39 H 8.699357 6.870715 9.568416 7.934349 9.231991 40 H 11.136051 10.171214 12.359095 11.493728 12.526816 41 H 11.131781 9.360254 12.045737 10.422740 11.726783 42 H 9.237761 8.468688 10.358254 9.676452 10.560784 43 H 2.933858 4.309158 4.265562 5.311136 5.296183 44 H 9.732500 8.151822 10.447822 8.987506 10.109527 45 H 1.085595 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254325 3.315310 0.000000 34 H 9.860568 2.586411 1.779276 0.000000 35 H 8.209479 3.061822 4.262401 4.716026 0.000000 36 H 9.948444 2.505693 4.735634 4.530747 1.776280 37 H 9.061009 2.487798 4.900107 4.856847 1.774644 38 H 8.573009 4.032778 2.551115 3.470922 3.471071 39 H 10.371391 4.285235 4.506256 4.628189 3.475860 40 H 13.875753 4.519556 6.127139 4.669932 6.483465 41 H 12.857395 5.783725 6.574139 6.173509 5.530226 42 H 11.839577 4.719929 3.649178 2.548087 6.703197 43 H 6.631093 5.175624 4.582816 5.225081 5.926550 44 H 11.093475 6.855922 4.776515 5.183204 7.044359 45 H 4.584413 6.847283 5.922236 7.009739 6.633301 46 H 4.601479 5.550363 4.326370 5.843847 3.811744 47 H 2.671109 8.960851 7.679318 9.041074 8.128101 48 H 2.673002 8.033465 6.550682 8.193982 6.060812 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812841 0.000000 39 H 3.090802 4.641436 2.413448 0.000000 40 H 5.004390 6.210145 6.009138 4.953679 0.000000 41 H 4.483354 6.254674 4.749604 2.504938 4.301250 42 H 6.199535 7.012997 4.499669 5.237226 4.204096 43 H 6.850910 5.680142 6.555622 8.257514 9.355004 44 H 7.085540 8.241591 3.658948 4.495531 6.698028 45 H 7.966164 6.713297 7.401868 9.220408 11.195447 46 H 5.504457 4.984624 4.192123 5.839714 9.393582 47 H 9.695162 8.521323 8.735840 10.632248 13.276067 48 H 7.813686 7.251124 6.270379 7.896649 11.817919 41 42 43 44 45 41 H 0.000000 42 H 6.003686 0.000000 43 H 10.426751 7.554457 0.000000 44 H 5.441002 4.163721 9.271367 0.000000 45 H 11.588568 9.308022 2.291557 10.231692 0.000000 46 H 8.329007 7.866865 4.771084 7.348485 4.296628 47 H 13.103845 11.201882 4.726092 11.404316 2.462558 48 H 10.348269 10.060864 6.330370 8.927384 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864659 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3648428814 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3104989810 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2769. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 809 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2769. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2828 2632. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 2 cycles NFock= 2 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 0.000000277 -0.000000879 -0.000000538 2 9 0.000000218 -0.000000274 0.000000318 3 9 -0.000000305 0.000000907 0.000000882 4 8 -0.000000243 0.000000377 0.000000208 5 7 0.000000143 -0.000000008 0.000000910 6 7 -0.000000046 -0.000000232 -0.000000467 7 7 0.000000177 0.000000266 0.000000986 8 7 0.000000280 -0.000000063 0.000001630 9 7 -0.000000148 -0.000000105 -0.000001115 10 6 0.000000013 0.000000173 0.000000179 11 6 -0.000000042 -0.000000085 -0.000000291 12 6 0.000000274 -0.000000239 0.000000440 13 6 -0.000000047 0.000000356 0.000000320 14 6 -0.000000314 0.000000322 -0.000000587 15 6 0.000000135 -0.000000221 -0.000000570 16 6 0.000000095 0.000000153 0.000000493 17 6 -0.000000279 0.000000751 0.000000493 18 6 0.000000032 -0.000000491 -0.000000822 19 6 -0.000000074 0.000000303 0.000000607 20 6 -0.000000320 0.000000944 0.000000655 21 6 0.000000370 -0.000000123 0.000001330 22 6 0.000000346 -0.000000873 -0.000000691 23 6 -0.000000224 0.000000703 0.000000690 24 6 0.000000056 -0.000000433 -0.000000786 25 6 0.000000367 0.000000297 0.000001535 26 6 0.000000228 -0.000000732 -0.000001002 27 6 -0.000000089 -0.000000032 -0.000000687 28 6 0.000000128 -0.000000553 -0.000001340 29 6 0.000000044 0.000000028 -0.000000593 30 6 0.000000053 -0.000000221 -0.000001029 31 6 -0.000000563 -0.000000344 -0.000000826 32 1 0.000000030 -0.000000218 -0.000000303 33 1 0.000000270 -0.000000334 0.000000370 34 1 0.000000347 -0.000000455 0.000000408 35 1 -0.000000419 0.000000471 -0.000000569 36 1 -0.000000398 0.000000501 -0.000000467 37 1 -0.000000334 0.000000180 -0.000000930 38 1 -0.000000129 0.000000409 0.000000537 39 1 -0.000000401 0.000000912 0.000000477 40 1 0.000000073 0.000000137 0.000000645 41 1 -0.000000513 0.000001252 0.000000791 42 1 0.000000508 -0.000000390 0.000001181 43 1 0.000000467 -0.000001178 -0.000000810 44 1 0.000000124 0.000000527 0.000001730 45 1 0.000000292 -0.000001048 -0.000001109 46 1 -0.000000226 0.000000170 -0.000000470 47 1 0.000000132 -0.000000905 -0.000001254 48 1 -0.000000363 0.000000298 -0.000000559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001730 RMS 0.000000592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000427 RMS 0.000000049 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= -5.82D-11 DEPred=-1.63D-12 R= 3.57D+01 Trust test= 3.57D+01 RLast= 1.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-2.65965475D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664424D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 -0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 -0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59496 0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 -0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A4 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 -0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 -0.00000 0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 -0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 -0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 -0.00000 0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 -0.00000 0.00000 -0.00000 -0.00000 1.92505 A19 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88471 A21 1.91835 -0.00000 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0.00000 3.13550 D84 -0.00688 0.00000 0.00000 0.00000 0.00000 -0.00688 D85 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.12485 -0.00000 0.00000 0.00000 0.00000 -3.12485 D87 3.12882 0.00000 0.00000 -0.00000 -0.00000 3.12882 D88 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D89 -2.95862 0.00000 0.00000 0.00002 0.00002 -2.95860 D90 0.18578 0.00000 0.00000 0.00002 0.00002 0.18580 D91 0.19998 0.00000 0.00000 0.00002 0.00002 0.20001 D92 -2.93880 0.00000 0.00000 0.00002 0.00002 -2.93878 D93 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D94 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D95 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D98 -0.00291 0.00000 0.00000 0.00000 0.00000 -0.00291 D99 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 D100 3.13945 0.00000 0.00000 0.00000 0.00000 3.13945 D101 -3.12983 -0.00000 0.00000 0.00000 0.00000 -3.12983 D102 0.02595 0.00000 0.00000 0.00000 0.00000 0.02596 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D104 -3.11844 0.00000 0.00000 0.00000 0.00000 -3.11844 D105 3.13140 -0.00000 0.00000 -0.00000 -0.00000 3.13140 D106 -0.00692 0.00000 0.00000 -0.00000 -0.00000 -0.00692 D107 -0.00746 -0.00000 0.00000 -0.00000 -0.00000 -0.00746 D108 3.13740 0.00000 0.00000 -0.00000 -0.00000 3.13740 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13922 D111 3.12324 -0.00000 0.00000 -0.00000 -0.00000 3.12324 D112 -0.01164 -0.00000 0.00000 -0.00000 -0.00000 -0.01164 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13818 D115 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00008 D117 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D118 -3.14053 -0.00000 0.00000 0.00000 0.00000 -3.14053 D119 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D120 -0.00560 -0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.751763D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748937 -1.664388 2.622774 2 9 0 -3.555856 -0.969135 1.768337 3 9 0 -6.961809 -0.892987 -1.449293 4 8 0 -0.770953 0.251593 -1.224659 5 7 0 -2.109166 1.983784 0.749142 6 7 0 1.548944 -1.080074 0.259553 7 7 0 -1.832914 2.689719 -0.368493 8 7 0 -3.694817 3.487534 0.625637 9 7 0 8.590529 0.979995 -1.725811 10 6 0 -1.492861 -0.226084 -0.115073 11 6 0 -0.877928 -1.596627 0.293749 12 6 0 -1.355133 0.789132 1.047531 13 6 0 -2.971500 -0.419450 -0.464912 14 6 0 -0.803467 -2.546283 -0.903087 15 6 0 0.481908 -1.425982 0.908984 16 6 0 -3.932428 -0.776910 0.480844 17 6 0 -3.422344 -0.231627 -1.772448 18 6 0 2.645812 -0.977206 1.082638 19 6 0 -5.275403 -0.941798 0.182404 20 6 0 -4.759807 -0.387371 -2.124197 21 6 0 -3.227292 2.461610 1.316801 22 6 0 2.399123 -1.256202 2.404364 23 6 0 -5.667101 -0.739846 -1.134734 24 6 0 3.931035 -0.573823 0.499592 25 6 0 -2.812041 3.580255 -0.395619 26 6 0 5.129833 -0.655485 1.223748 27 6 0 3.964123 -0.089716 -0.816937 28 6 0 6.329471 -0.255687 0.656721 29 6 0 5.158985 0.311303 -1.394558 30 6 0 6.349581 0.232045 -0.658459 31 6 0 7.584880 0.644220 -1.247517 32 1 0 -1.542631 -2.019847 1.054493 33 1 0 -0.300456 1.052197 1.158497 34 1 0 -1.726044 0.385130 1.988282 35 1 0 -0.126065 -2.143099 -1.657130 36 1 0 -1.792347 -2.676708 -1.350641 37 1 0 -0.432890 -3.524756 -0.586502 38 1 0 -0.969624 1.204762 -1.298559 39 1 0 -2.689628 0.037794 -2.525140 40 1 0 -5.988800 -1.215302 0.951087 41 1 0 -5.101271 -0.239682 -3.142959 42 1 0 -3.649773 2.040205 2.217948 43 1 0 3.081139 -1.233103 3.242843 44 1 0 -2.880750 4.322624 -1.178482 45 1 0 5.131371 -1.047049 2.236266 46 1 0 3.035140 -0.032080 -1.374366 47 1 0 7.254508 -0.322898 1.220348 48 1 0 5.179375 0.688119 -2.412229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443499 0.000000 3 F 8.753993 4.686091 0.000000 4 O 4.558924 4.266602 6.299779 0.000000 5 N 4.998841 3.442587 6.054508 2.947404 0.000000 6 N 2.562470 5.324258 8.682631 3.059108 4.796738 7 N 5.879786 4.574034 6.348974 2.793786 1.350469 8 N 7.090684 4.602930 5.845300 4.737499 2.188791 9 N 9.348450 12.788388 15.667154 9.403141 11.027985 10 C 3.819710 2.890555 5.668712 1.407305 2.451574 11 C 2.841767 3.120810 6.367646 2.394352 3.813486 12 C 3.595589 2.907619 6.363841 2.406879 1.443882 13 C 4.992527 2.372978 4.137125 2.422792 2.827204 14 C 3.952138 4.147233 6.399758 2.816482 4.995619 15 C 1.750776 4.153401 7.826524 2.989373 4.285524 16 C 5.224046 1.355136 3.593891 3.736507 3.319292 17 C 6.226585 3.619240 3.615195 2.750173 3.604288 18 C 2.538183 6.239466 9.936002 4.302074 5.611461 19 C 6.539894 2.339395 2.347080 4.867656 4.348020 20 C 7.383141 4.115795 2.357955 4.138647 4.572128 21 C 5.877059 3.475896 5.731597 4.168549 1.341924 22 C 1.713894 5.995725 10.129642 5.049023 5.793267 23 C 7.492609 3.596909 1.341144 4.996330 4.860664 24 C 3.977812 7.603915 11.070414 5.075731 6.564119 25 C 7.021221 5.092438 6.191986 3.991659 2.086440 26 C 4.708228 8.708396 12.385853 6.452655 7.719721 27 C 4.964739 8.000444 10.973654 4.764836 6.605819 28 C 6.082118 9.973184 13.472177 7.362943 8.731229 29 C 6.284174 9.359054 12.180597 5.932672 7.760068 30 C 6.762409 10.268879 13.382235 7.143036 8.752162 31 C 8.187731 11.653939 14.629076 8.365083 9.987773 32 H 2.799489 2.380472 6.075051 3.308997 4.055030 33 H 3.259627 3.880118 7.413361 2.557688 2.075297 34 H 3.275459 2.287055 6.392475 3.354552 2.058627 35 H 4.394585 4.987533 6.952221 2.517431 5.172427 36 H 4.823997 3.969105 5.469436 3.103878 5.121489 37 H 3.893217 4.672193 7.092066 3.844781 5.910826 38 H 5.153865 4.562925 6.350555 0.976455 2.469516 39 H 6.420450 4.494241 4.502813 2.327719 3.852887 40 H 6.956530 2.578315 2.610069 5.840512 5.032544 41 H 8.336570 5.200119 2.599406 4.761605 5.389336 42 H 5.765114 3.044191 5.746465 4.830971 2.129330 43 H 2.451460 6.803937 11.090203 6.082886 6.595921 44 H 7.966712 6.094442 6.628045 4.585485 3.127499 45 H 4.442548 8.700170 12.643262 6.964331 7.988922 46 H 4.885518 7.361786 10.034230 3.819585 5.919196 47 H 6.788877 10.843519 14.476037 8.409288 9.655113 48 H 7.107343 9.824861 12.281510 6.083361 8.049586 6 7 8 9 10 6 N 0.000000 7 N 5.103210 0.000000 8 N 6.963770 2.256432 0.000000 9 N 7.600623 10.649584 12.757225 0.000000 10 C 3.181544 2.946483 4.380435 10.282211 0.000000 11 C 2.481472 4.441095 5.821830 10.018447 1.556813 12 C 3.542387 2.417774 3.596316 10.326861 1.549607 13 C 4.625548 3.312493 4.120317 11.714471 1.531715 14 C 3.005884 5.362953 6.863224 10.067704 2.545497 15 C 1.296140 4.891763 6.455072 8.858928 2.527481 16 C 5.494208 4.140875 4.273512 12.836686 2.570995 17 C 5.437150 3.609936 4.433645 12.073911 2.543586 18 C 1.375197 5.967504 7.768289 6.859860 4.373478 19 C 6.826184 5.034097 4.723737 14.127938 3.861135 20 C 6.779561 4.595398 4.869362 13.426089 3.838689 21 C 6.039349 2.199214 1.322424 12.292826 3.504598 22 C 2.313879 6.416321 7.924835 7.771257 4.749342 23 C 7.357385 5.200965 4.985936 14.373143 4.327580 24 C 2.447093 6.680373 8.640840 5.392370 5.469679 25 C 6.416082 1.323813 1.353091 11.770699 4.038212 26 C 3.732654 7.887044 9.767128 4.832299 6.770295 27 C 2.823602 6.444532 8.575377 4.834663 5.503624 28 C 4.867318 8.737906 10.700421 3.509381 7.860370 29 C 4.207660 7.456294 9.620781 3.511748 6.795066 30 C 5.060684 8.548536 10.636590 2.592396 7.874583 31 C 6.455770 9.677375 11.782389 1.163117 9.189409 32 H 3.327603 4.928404 5.928496 10.927491 2.141950 33 H 2.962256 2.713228 4.211471 9.347409 2.162824 34 H 3.982571 3.298021 3.918900 10.980894 2.202738 35 H 2.758505 5.284889 7.046350 9.259451 2.814431 36 H 4.038092 5.455712 6.747069 11.014369 2.760775 37 H 3.258826 6.373954 7.828260 10.149527 3.496716 38 H 3.740504 1.953302 4.042308 9.572334 1.929180 39 H 5.193230 3.523888 4.778965 11.347626 2.703758 40 H 7.570607 5.853364 5.242608 14.984723 4.725327 41 H 7.517228 5.192418 5.483846 13.818875 4.710510 42 H 6.371665 3.226844 2.152265 12.903576 3.902732 43 H 3.357239 7.251083 8.663011 7.742009 5.762912 44 H 7.132972 2.102480 2.148238 11.960894 4.873173 45 H 4.091732 8.321627 10.052769 5.636731 7.076951 46 H 2.444742 5.667268 7.853663 5.657751 4.703855 47 H 5.835229 9.704717 11.608651 3.487455 8.849248 48 H 4.841999 7.573338 9.788597 3.491752 7.115576 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522062 0.000000 14 C 1.529643 3.903106 3.068514 0.000000 15 C 1.502261 2.881084 3.850549 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851797 4.482295 17 C 3.550556 3.642470 1.395775 3.601658 4.884644 18 C 3.663709 4.373642 5.853221 4.278157 2.216762 19 C 4.447357 4.371851 2.449456 4.873486 5.823142 20 C 4.730513 4.799565 2.439733 4.669543 6.144467 21 C 4.799524 2.524810 3.397122 5.990143 5.388678 22 C 3.912754 4.485402 6.146258 4.781226 2.437355 23 C 5.070584 5.068839 2.795994 5.193439 6.515972 24 C 4.920836 5.486480 6.971305 5.317294 3.576346 25 C 5.569213 3.463471 4.003483 6.467330 6.133067 26 C 6.151734 6.646259 8.278821 6.580470 4.721858 27 C 5.191325 5.704656 6.952374 5.363959 4.109772 28 C 7.340059 7.765147 9.369788 7.652361 5.968854 29 C 6.552472 6.973224 8.216023 6.630096 5.495408 30 C 7.515825 7.910966 9.345826 7.677568 6.295675 31 C 8.889095 9.231039 10.638657 8.981220 7.706390 32 H 1.095297 2.815239 2.628979 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177583 2.610694 34 H 2.741916 1.088946 2.866473 4.219519 3.052878 35 H 2.160986 4.174180 3.533957 1.090877 2.732916 36 H 2.169506 4.237267 2.696318 1.093251 3.441287 37 H 2.165775 4.704278 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709344 3.775492 3.728405 39 H 3.728234 3.887077 2.129099 3.586936 4.898417 40 H 5.167060 5.049547 3.426738 5.665434 6.474274 41 H 5.611496 5.714212 3.426394 5.367360 6.999817 42 H 4.961070 2.863639 3.702391 6.235237 5.549651 43 H 4.950102 5.346900 7.144503 5.831238 3.498585 44 H 6.419992 4.446146 4.796320 7.181422 6.979360 45 H 6.339328 6.845392 8.564273 6.879356 4.850028 46 H 4.532386 5.080795 6.087437 4.612833 3.698060 47 H 8.283567 8.682880 10.364395 8.624580 6.868905 48 H 7.016644 7.394589 8.453137 6.966582 6.129117 16 17 18 19 20 16 C 0.000000 17 C 2.373783 0.000000 18 C 6.608745 6.747586 0.000000 19 C 1.385581 2.785609 7.972284 0.000000 20 C 2.760894 1.391686 8.091655 2.427681 0.000000 21 C 3.418194 4.103051 6.809819 4.130956 4.722898 22 C 6.634621 7.237748 1.373191 7.995893 8.515457 23 C 2.370772 2.388284 8.606835 1.388909 1.387969 24 C 7.866108 7.703989 1.467808 9.219247 9.080186 25 C 4.583486 4.098606 7.262497 5.181818 4.745928 26 C 9.093472 9.071746 2.508740 10.461133 10.444405 27 C 8.031935 7.449364 2.476685 9.332393 8.826351 28 C 10.276632 10.049842 3.777743 11.634810 11.433412 29 C 9.346397 8.606787 3.756700 10.627018 9.970103 30 C 10.394023 9.846141 4.267507 11.714317 11.222770 31 C 11.732657 11.054485 5.696757 13.036372 12.418697 32 H 2.754106 3.837010 4.316357 3.981999 4.808250 33 H 4.122628 4.470439 3.578369 5.447831 5.721385 34 H 2.913903 4.171439 4.667898 4.197604 5.168458 35 H 4.574474 3.812149 4.068038 5.598454 4.977178 36 H 3.397576 2.968709 5.339138 4.182322 3.826914 37 H 4.575659 4.603043 4.330640 5.541914 5.561465 38 H 3.983906 2.881600 4.847933 5.033956 4.193096 39 H 3.353242 1.084438 6.520215 3.869965 2.151084 40 H 2.154526 3.869361 8.638895 1.083796 3.413688 41 H 3.845355 2.167294 8.855332 3.403135 1.084567 42 H 3.321680 4.597412 7.073053 3.959603 5.097012 43 H 7.551614 8.273535 2.218441 8.904096 9.539434 44 H 5.464855 4.624643 7.983968 5.941424 5.158419 45 H 9.236176 9.481600 2.741121 10.608033 10.829784 46 H 7.248696 6.472820 2.661148 8.503896 7.838985 47 H 11.220541 11.088748 4.656948 12.588051 12.471324 48 H 9.671667 8.674378 4.626699 10.894546 10.001349 21 22 23 24 25 21 C 0.000000 22 C 6.830920 0.000000 23 C 4.712963 8.823594 0.000000 24 C 7.818141 2.537824 9.737701 0.000000 25 C 2.087147 7.641169 5.230769 7.970373 0.000000 26 C 8.920004 3.035044 11.051848 1.402920 9.145338 27 C 7.923291 3.766523 9.658371 1.403105 7.717680 28 C 9.957466 4.416211 12.139253 2.424540 9.969409 29 C 9.072206 4.950325 10.880100 2.424688 8.673015 30 C 10.029412 5.215542 12.065325 2.799977 9.757813 31 C 11.259738 6.621171 13.324540 4.229255 10.837066 32 H 4.794825 4.235886 4.841733 5.688578 5.922447 33 H 3.252364 3.764123 6.105015 4.580788 3.887726 34 H 2.648849 4.459159 5.152740 5.927760 4.131731 35 H 6.298033 4.864041 5.739783 4.855320 6.446911 36 H 5.964614 5.803991 4.337254 6.372016 6.411040 37 H 6.875160 4.702331 5.954263 5.378796 7.495197 38 H 3.676526 5.578211 5.086712 5.514814 3.138912 39 H 4.574328 7.202071 3.376877 7.304537 4.135079 40 H 4.612955 8.512986 2.163377 9.950802 5.907858 41 H 5.540599 9.384136 2.145529 9.744864 5.232626 42 H 1.080805 6.891313 4.799873 8.200886 3.147107 43 H 7.560215 1.081076 9.794804 2.946591 8.434240 44 H 3.132076 8.475680 5.778778 8.555206 1.081067 45 H 9.111716 2.745393 11.316582 2.163512 9.562247 46 H 7.258025 4.022660 8.734264 2.146587 6.942366 47 H 10.845779 5.084065 13.141090 3.409975 10.917022 48 H 9.366055 5.891498 11.014406 3.410213 8.734638 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718015 3.719401 2.451939 2.453043 1.429280 32 H 6.812628 6.127968 8.077157 7.506248 8.384046 33 H 5.692844 4.836625 6.776302 6.072274 6.942404 34 H 6.976421 6.361818 8.189934 7.671550 8.499671 35 H 6.175509 4.653164 7.112676 5.833077 6.969408 36 H 7.656983 6.333585 8.709464 7.566449 8.673578 37 H 6.515643 5.584471 7.613274 6.829156 7.753751 38 H 6.857545 5.123425 7.696285 6.194137 7.411253 39 H 8.699354 6.870707 9.568412 7.934340 9.231984 40 H 11.136055 10.171210 12.359098 11.493723 12.526815 41 H 11.131779 9.360247 12.045733 10.422732 11.726776 42 H 9.237784 8.468677 10.358274 9.676441 10.560788 43 H 2.933860 4.309154 4.265563 5.311132 5.296181 44 H 9.732509 8.151794 10.447826 8.987476 10.109514 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401147 47 H 2.150551 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151004 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783044 0.000000 33 H 8.254325 3.315309 0.000000 34 H 9.860570 2.586410 1.779276 0.000000 35 H 8.209482 3.061822 4.262403 4.716026 0.000000 36 H 9.948446 2.505692 4.735635 4.530745 1.776280 37 H 9.061012 2.487798 4.900108 4.856847 1.774644 38 H 8.573001 4.032778 2.551114 3.470921 3.471072 39 H 10.371383 4.285238 4.506255 4.628187 3.475858 40 H 13.875751 4.519558 6.127138 4.669929 6.483461 41 H 12.857387 5.783728 6.574138 6.173506 5.530223 42 H 11.839579 4.719926 3.649180 2.548088 6.703192 43 H 6.631090 5.175624 4.582825 5.225094 5.926549 44 H 11.093459 6.855924 4.776514 5.183204 7.044357 45 H 4.584412 6.847279 5.922261 7.009763 6.633286 46 H 4.601478 5.550366 4.326344 5.843830 3.811768 47 H 2.671109 8.960848 7.679336 9.041092 8.128091 48 H 2.673001 8.033468 6.550663 8.193968 6.060830 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968047 4.812842 0.000000 39 H 3.090806 4.641438 2.413448 0.000000 40 H 5.004386 6.210144 6.009139 4.953679 0.000000 41 H 4.483356 6.254675 4.749604 2.504938 4.301250 42 H 6.199526 7.012993 4.499665 5.237214 4.204083 43 H 6.850909 5.680137 6.555623 8.257515 9.355012 44 H 7.085542 8.241592 3.658946 4.495529 6.698035 45 H 7.966151 6.713275 7.401877 9.220407 11.195454 46 H 5.504475 4.984651 4.192095 5.839703 9.393575 47 H 9.695153 8.521308 8.735845 10.632245 13.276072 48 H 7.813701 7.251145 6.270356 7.896638 11.817912 41 42 43 44 45 41 H 0.000000 42 H 6.003670 0.000000 43 H 10.426753 7.554477 0.000000 44 H 5.441004 4.163721 9.271372 0.000000 45 H 11.588566 9.308059 2.291564 10.231715 0.000000 46 H 8.328998 7.866839 4.771079 7.348441 4.296628 47 H 13.103841 11.201911 4.726095 11.404329 2.462558 48 H 10.348259 10.060841 6.330365 8.927339 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864657 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3648813040 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3105373907 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3294. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3294. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 1332 231. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000396 -0.000000703 -0.000000707 2 9 0.000000261 -0.000000267 0.000000343 3 9 -0.000000194 0.000000902 0.000000911 4 8 -0.000000068 0.000000431 0.000000248 5 7 0.000000481 -0.000000164 0.000001029 6 7 0.000000025 -0.000000106 -0.000000695 7 7 0.000000162 0.000000173 0.000001271 8 7 0.000000512 0.000000255 0.000001699 9 7 -0.000000147 -0.000000115 -0.000001117 10 6 -0.000000051 0.000000038 0.000000139 11 6 -0.000000125 0.000000036 -0.000000300 12 6 0.000000147 -0.000000155 0.000000535 13 6 -0.000000155 0.000000287 0.000000487 14 6 -0.000000294 0.000000285 -0.000000600 15 6 -0.000000135 -0.000000502 -0.000000298 16 6 -0.000000127 0.000000102 0.000000218 17 6 -0.000000285 0.000000715 0.000000572 18 6 0.000000246 -0.000000527 -0.000000505 19 6 0.000000128 0.000000325 0.000000626 20 6 -0.000000416 0.000000929 0.000000707 21 6 0.000000367 -0.000000210 0.000001034 22 6 0.000000308 -0.000000915 -0.000000758 23 6 -0.000000313 0.000000716 0.000000742 24 6 0.000000035 -0.000000437 -0.000000766 25 6 -0.000000134 0.000000310 0.000001396 26 6 0.000000076 -0.000000752 -0.000000957 27 6 -0.000000172 -0.000000099 -0.000000628 28 6 0.000000112 -0.000000776 -0.000000745 29 6 -0.000000498 0.000000031 -0.000000918 30 6 -0.000000129 -0.000000300 -0.000000900 31 6 0.000000204 -0.000000069 -0.000001178 32 1 0.000000051 -0.000000177 -0.000000356 33 1 0.000000289 -0.000000345 0.000000358 34 1 0.000000410 -0.000000458 0.000000411 35 1 -0.000000401 0.000000474 -0.000000600 36 1 -0.000000398 0.000000509 -0.000000465 37 1 -0.000000336 0.000000196 -0.000000914 38 1 -0.000000115 0.000000434 0.000000490 39 1 -0.000000391 0.000000905 0.000000417 40 1 0.000000070 0.000000148 0.000000590 41 1 -0.000000519 0.000001260 0.000000743 42 1 0.000000552 -0.000000406 0.000001198 43 1 0.000000391 -0.000001175 -0.000000883 44 1 0.000000157 0.000000535 0.000001714 45 1 0.000000306 -0.000000984 -0.000001150 46 1 -0.000000220 0.000000171 -0.000000489 47 1 0.000000232 -0.000000862 -0.000001258 48 1 -0.000000296 0.000000337 -0.000000690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001714 RMS 0.000000595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000458 RMS 0.000000063 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= 4.64D-11 DEPred=-5.75D-12 R=-8.06D+00 Trust test=-8.06D+00 RLast= 4.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-3.56158176D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664424D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 -0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 -0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 -0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65149 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 0.00000 0.00000 -0.00000 -0.00000 1.86151 A3 2.09059 0.00000 0.00000 0.00000 0.00000 2.09060 A4 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 0.00000 0.00000 -0.00000 -0.00000 2.26832 A6 1.95702 -0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 -0.00000 0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 0.00000 0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 -0.00000 0.00000 -0.00000 -0.00000 1.90030 A11 1.93689 0.00000 0.00000 0.00000 0.00000 1.93689 A12 1.92264 -0.00000 0.00000 -0.00000 -0.00000 1.92264 A13 1.90726 -0.00000 0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.94453 -0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 -0.00000 0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 0.00000 0.00000 -0.00000 -0.00000 1.92505 A19 1.91038 -0.00000 0.00000 -0.00000 -0.00000 1.91038 A20 1.88471 0.00000 0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 0.00000 0.00000 0.00000 0.00000 1.91835 A22 1.90272 -0.00000 0.00000 -0.00000 -0.00000 1.90272 A23 1.88349 -0.00000 0.00000 0.00000 0.00000 1.88349 A24 1.89623 -0.00000 0.00000 -0.00000 -0.00000 1.89623 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90749 0.00000 0.00000 -0.00000 -0.00000 1.90749 A27 2.14424 0.00000 0.00000 -0.00000 -0.00000 2.14424 A28 2.10457 0.00000 0.00000 0.00000 0.00000 2.10457 A29 2.03435 -0.00000 0.00000 -0.00000 -0.00000 2.03435 A30 1.91942 0.00000 0.00000 0.00000 0.00000 1.91942 A31 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A32 1.92369 -0.00000 0.00000 -0.00000 -0.00000 1.92369 A33 1.89949 -0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A38 2.17768 0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04553 -0.00000 0.00000 0.00000 0.00000 2.04553 A41 2.15577 0.00000 0.00000 0.00000 0.00000 2.15577 A42 2.13191 0.00000 0.00000 0.00000 0.00000 2.13192 A43 2.05488 0.00000 0.00000 0.00000 0.00000 2.05488 A44 2.09637 -0.00000 0.00000 -0.00000 -0.00000 2.09637 A45 2.00160 -0.00000 0.00000 -0.00000 -0.00000 2.00160 A46 2.07282 -0.00000 0.00000 -0.00000 -0.00000 2.07282 A47 2.20865 0.00000 0.00000 0.00000 0.00000 2.20865 A48 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 A49 2.11211 0.00000 0.00000 0.00000 0.00000 2.11211 A50 2.12194 -0.00000 0.00000 -0.00000 -0.00000 2.12194 A51 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12322 0.00000 0.00000 -0.00000 -0.00000 2.12322 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 1.92807 0.00000 0.00000 0.00000 0.00000 1.92807 A55 2.14073 -0.00000 0.00000 -0.00000 -0.00000 2.14072 A56 2.21437 -0.00000 0.00000 0.00000 0.00000 2.21437 A57 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A58 2.11025 -0.00000 0.00000 -0.00000 -0.00000 2.11025 A59 2.25088 0.00000 0.00000 0.00000 0.00000 2.25088 A60 2.06926 0.00000 0.00000 -0.00000 -0.00000 2.06926 A61 2.08615 0.00000 0.00000 0.00000 0.00000 2.08615 A62 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A63 2.12607 -0.00000 0.00000 0.00000 0.00000 2.12607 A64 2.08080 -0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.07631 0.00000 0.00000 -0.00000 -0.00000 2.07631 A66 2.00532 -0.00000 0.00000 -0.00000 -0.00000 2.00532 A67 2.12209 0.00000 0.00000 -0.00000 -0.00000 2.12209 A68 2.15574 0.00000 0.00000 0.00000 0.00000 2.15574 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09860 -0.00000 0.00000 0.00000 0.00000 2.09860 A71 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A72 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A73 2.07171 -0.00000 0.00000 -0.00000 -0.00000 2.07171 A74 2.10427 -0.00000 0.00000 -0.00000 -0.00000 2.10427 A75 2.09013 -0.00000 0.00000 -0.00000 -0.00000 2.09013 A76 2.10304 0.00000 0.00000 0.00000 0.00000 2.10304 A77 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08999 A78 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A79 2.10278 0.00000 0.00000 0.00000 0.00000 2.10278 A80 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A81 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A82 2.09328 0.00000 0.00000 -0.00000 -0.00000 2.09328 A83 2.09586 0.00000 0.00000 0.00000 0.00000 2.09586 A84 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 A85 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12107 0.00000 0.00000 0.00000 0.00000 -3.12107 D3 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D4 3.12494 -0.00000 0.00000 0.00000 0.00000 3.12494 D5 -2.84354 0.00000 0.00000 -0.00000 -0.00000 -2.84355 D6 -0.75946 -0.00000 0.00000 -0.00001 -0.00001 -0.75946 D7 1.35326 0.00000 0.00000 -0.00000 -0.00000 1.35325 D8 3.00371 -0.00000 0.00000 -0.00000 -0.00000 3.00371 D9 0.01494 -0.00000 0.00000 -0.00000 -0.00000 0.01494 D10 -1.01661 0.00000 0.00000 0.00001 0.00001 -1.01660 D11 1.06003 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0.02595 D103 0.00896 0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11844 -0.00000 0.00000 -0.00000 -0.00000 -3.11844 D105 3.13140 0.00000 0.00000 0.00000 0.00000 3.13140 D106 -0.00692 -0.00000 0.00000 0.00000 0.00000 -0.00692 D107 -0.00746 0.00000 0.00000 0.00000 0.00000 -0.00746 D108 3.13740 0.00000 0.00000 0.00000 0.00000 3.13740 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13922 -0.00000 0.00000 -0.00000 -0.00000 -3.13922 D111 3.12324 0.00000 0.00000 0.00000 0.00000 3.12324 D112 -0.01164 0.00000 0.00000 0.00000 0.00000 -0.01164 D113 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13818 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D116 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D117 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 -0.00000 -0.00000 -3.14053 D119 3.13304 0.00000 0.00000 0.00000 0.00000 3.13304 D120 -0.00560 0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.928556D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748932 -1.664389 2.622768 2 9 0 -3.555853 -0.969134 1.768336 3 9 0 -6.961811 -0.892985 -1.449287 4 8 0 -0.770954 0.251596 -1.224663 5 7 0 -2.109163 1.983783 0.749147 6 7 0 1.548945 -1.080076 0.259549 7 7 0 -1.832919 2.689718 -0.368490 8 7 0 -3.694814 3.487534 0.625654 9 7 0 8.590533 0.979990 -1.725807 10 6 0 -1.492861 -0.226083 -0.115077 11 6 0 -0.877928 -1.596627 0.293741 12 6 0 -1.355129 0.789130 1.047530 13 6 0 -2.971501 -0.419448 -0.464914 14 6 0 -0.803466 -2.546279 -0.903098 15 6 0 0.481907 -1.425985 0.908978 16 6 0 -3.932428 -0.776909 0.480844 17 6 0 -3.422347 -0.231625 -1.772448 18 6 0 2.645810 -0.977207 1.082636 19 6 0 -5.275402 -0.941797 0.182407 20 6 0 -4.759811 -0.387369 -2.124195 21 6 0 -3.227285 2.461609 1.316813 22 6 0 2.399119 -1.256203 2.404361 23 6 0 -5.667104 -0.739844 -1.134731 24 6 0 3.931035 -0.573823 0.499593 25 6 0 -2.812047 3.580254 -0.395610 26 6 0 5.129828 -0.655461 1.223758 27 6 0 3.964128 -0.089741 -0.816946 28 6 0 6.329467 -0.255664 0.656733 29 6 0 5.158991 0.311277 -1.394566 30 6 0 6.349583 0.232043 -0.658457 31 6 0 7.584884 0.644217 -1.247513 32 1 0 -1.542632 -2.019850 1.054482 33 1 0 -0.300452 1.052194 1.158491 34 1 0 -1.726036 0.385126 1.988281 35 1 0 -0.126062 -2.143093 -1.657139 36 1 0 -1.792345 -2.676702 -1.350655 37 1 0 -0.432890 -3.524753 -0.586517 38 1 0 -0.969628 1.204765 -1.298562 39 1 0 -2.689633 0.037796 -2.525142 40 1 0 -5.988798 -1.215301 0.951090 41 1 0 -5.101277 -0.239680 -3.142957 42 1 0 -3.649759 2.040204 2.217963 43 1 0 3.081132 -1.233105 3.242842 44 1 0 -2.880761 4.322623 -1.178472 45 1 0 5.131362 -1.047003 2.236285 46 1 0 3.035149 -0.032123 -1.374383 47 1 0 7.254501 -0.322856 1.220369 48 1 0 5.179386 0.688073 -2.412244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443491 0.000000 3 F 8.753986 4.686091 0.000000 4 O 4.558923 4.266601 6.299781 0.000000 5 N 4.998833 3.442584 6.054511 2.947405 0.000000 6 N 2.562469 5.324256 8.682632 3.059111 4.796737 7 N 5.879782 4.574028 6.348970 2.793786 1.350469 8 N 7.090674 4.602925 5.845305 4.737502 2.188791 9 N 9.348452 12.788386 15.667161 9.403146 11.027987 10 C 3.819707 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367645 2.394352 3.813486 12 C 3.595582 2.907618 6.363842 2.406878 1.443882 13 C 4.992523 2.372978 4.137125 2.422793 2.827206 14 C 3.952140 4.147238 6.399759 2.816481 4.995620 15 C 1.750776 4.153398 7.826522 2.989374 4.285523 16 C 5.224040 1.355136 3.593890 3.736508 3.319292 17 C 6.226582 3.619240 3.615195 2.750174 3.604293 18 C 2.538183 6.239462 9.936001 4.302076 5.611457 19 C 6.539886 2.339395 2.347080 4.867657 4.348021 20 C 7.383136 4.115794 2.357955 4.138649 4.572132 21 C 5.877047 3.475892 5.731605 4.168551 1.341924 22 C 1.713894 5.995718 10.129637 5.049023 5.793259 23 C 7.492604 3.596909 1.341143 4.996331 4.860667 24 C 3.977812 7.603912 11.070415 5.075734 6.564116 25 C 7.021215 5.092430 6.191983 3.991661 2.086440 26 C 4.708228 8.708387 12.385852 6.452654 7.719706 27 C 4.964739 8.000446 10.973660 4.764845 6.605832 28 C 6.082118 9.973176 13.472178 7.362943 8.731216 29 C 6.284174 9.359055 12.180603 5.932679 7.760080 30 C 6.762409 10.268876 13.382239 7.143040 8.752161 31 C 8.187733 11.653938 14.629082 8.365088 9.987774 32 H 2.799489 2.380473 6.075047 3.308996 4.055030 33 H 3.259623 3.880118 7.413362 2.557685 2.075297 34 H 3.275447 2.287057 6.392479 3.354552 2.058628 35 H 4.394586 4.987537 6.952226 2.517431 5.172428 36 H 4.823998 3.969112 5.469439 3.103875 5.121490 37 H 3.893221 4.672196 7.092065 3.844780 5.910826 38 H 5.153865 4.562923 6.350554 0.976454 2.469518 39 H 6.420448 4.494241 4.502813 2.327721 3.852892 40 H 6.956522 2.578316 2.610068 5.840512 5.032544 41 H 8.336566 5.200119 2.599406 4.761607 5.389341 42 H 5.765099 3.044191 5.746478 4.830974 2.129329 43 H 2.451459 6.803927 11.090198 6.082886 6.595912 44 H 7.966707 6.094434 6.628037 4.585486 3.127499 45 H 4.442547 8.700158 12.643260 6.964327 7.988895 46 H 4.885519 7.361792 10.034237 3.819599 5.919223 47 H 6.788877 10.843509 14.476037 8.409286 9.655093 48 H 7.107345 9.824866 12.281519 6.083372 8.049608 6 7 8 9 10 6 N 0.000000 7 N 5.103213 0.000000 8 N 6.963770 2.256432 0.000000 9 N 7.600624 10.649594 12.757230 0.000000 10 C 3.181545 2.946482 4.380437 10.282213 0.000000 11 C 2.481472 4.441094 5.821830 10.018448 1.556813 12 C 3.542385 2.417774 3.596316 10.326860 1.549607 13 C 4.625549 3.312489 4.120319 11.714475 1.531716 14 C 3.005884 5.362951 6.863226 10.067703 2.545497 15 C 1.296140 4.891764 6.455071 8.858929 2.527481 16 C 5.494208 4.140870 4.273511 12.836688 2.570995 17 C 5.437152 3.609934 4.433652 12.073918 2.543586 18 C 1.375198 5.967506 7.768286 6.859862 4.373477 19 C 6.826184 5.034092 4.723738 14.127941 3.861135 20 C 6.779563 4.595396 4.869370 13.426097 3.838689 21 C 6.039347 2.199213 1.322424 12.292826 3.504600 22 C 2.313879 6.416319 7.924826 7.771258 4.749339 23 C 7.357386 5.200961 4.985941 14.373149 4.327580 24 C 2.447093 6.680377 8.640838 5.392371 5.469679 25 C 6.416086 1.323813 1.353091 11.770711 4.038212 26 C 3.732656 7.887036 9.767110 4.832300 6.770292 27 C 2.823600 6.444553 8.575394 4.834664 5.503630 28 C 4.867320 8.737901 10.700407 3.509382 7.860367 29 C 4.207659 7.456315 9.620799 3.511749 6.795071 30 C 5.060684 8.548544 10.636592 2.592396 7.874584 31 C 6.455771 9.677385 11.782393 1.163117 9.189411 32 H 3.327603 4.928403 5.928496 10.927492 2.141949 33 H 2.962252 2.713229 4.211471 9.347406 2.162824 34 H 3.982565 3.298021 3.918900 10.980888 2.202739 35 H 2.758504 5.284889 7.046354 9.259449 2.814432 36 H 4.038092 5.455709 6.747072 11.014367 2.760775 37 H 3.258826 6.373953 7.828261 10.149526 3.496716 38 H 3.740510 1.953303 4.042312 9.572342 1.929180 39 H 5.193234 3.523890 4.778975 11.347635 2.703759 40 H 7.570607 5.853358 5.242607 14.984725 4.725327 41 H 7.517230 5.192417 5.483857 13.818884 4.710510 42 H 6.371660 3.226844 2.152265 12.903571 3.902735 43 H 3.357239 7.251081 8.663000 7.742013 5.762910 44 H 7.132977 2.102480 2.148238 11.960910 4.873172 45 H 4.091735 8.321608 10.052738 5.636731 7.076945 46 H 2.444738 5.667304 7.853696 5.657752 4.703866 47 H 5.835232 9.704704 11.608628 3.487455 8.849244 48 H 4.841997 7.573370 9.788628 3.491753 7.115584 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851801 4.482293 17 C 3.550555 3.642473 1.395775 3.601657 4.884644 18 C 3.663710 4.373637 5.853221 4.278158 2.216762 19 C 4.447356 4.371852 2.449455 4.873489 5.823140 20 C 4.730511 4.799568 2.439733 4.669543 6.144467 21 C 4.799525 2.524810 3.397126 5.990146 5.388675 22 C 3.912754 4.485394 6.146256 4.781227 2.437355 23 C 5.070583 5.068841 2.795994 5.193441 6.515971 24 C 4.920836 5.486475 6.971306 5.317294 3.576347 25 C 5.569212 3.463472 4.003480 6.467330 6.133067 26 C 6.151736 6.646245 8.278819 6.580478 4.721860 27 C 5.191324 5.704664 6.952380 5.363949 4.109772 28 C 7.340060 7.765136 9.369788 7.652367 5.968855 29 C 6.552471 6.973231 8.216028 6.630088 5.495408 30 C 7.515826 7.910963 9.345829 7.677567 6.295675 31 C 8.889096 9.231038 10.638661 8.981219 7.706391 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741915 1.088946 2.866477 4.219519 3.052872 35 H 2.160986 4.174180 3.533961 1.090877 2.732916 36 H 2.169506 4.237268 2.696320 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709342 3.775491 3.728409 39 H 3.728232 3.887080 2.129099 3.586934 4.898418 40 H 5.167060 5.049548 3.426738 5.665438 6.474272 41 H 5.611495 5.714215 3.426394 5.367359 6.999817 42 H 4.961071 2.863638 3.702398 6.235241 5.549646 43 H 4.950102 5.346892 7.144499 5.831239 3.498585 44 H 6.419991 4.446146 4.796316 7.181421 6.979361 45 H 6.339332 6.845371 8.564268 6.879371 4.850031 46 H 4.532382 5.080814 6.087447 4.612815 3.698058 47 H 8.283570 8.682863 10.364392 8.624590 6.868907 48 H 7.016642 7.394602 8.453145 6.966568 6.129116 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418196 4.103059 6.809813 4.130960 4.722907 22 C 6.634616 7.237746 1.373191 7.995887 8.515455 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866107 7.703992 1.467808 9.219246 9.080189 25 C 4.583480 4.098606 7.262498 5.181812 4.745927 26 C 9.093467 9.071747 2.508741 10.461129 10.444406 27 C 8.031939 7.449372 2.476685 9.332397 8.826358 28 C 10.276629 10.049845 3.777743 11.634808 11.433415 29 C 9.346401 8.606795 3.756700 10.627023 9.970111 30 C 10.394024 9.846146 4.267508 11.714318 11.222776 31 C 11.732658 11.054492 5.696758 13.036375 12.418705 32 H 2.754104 3.837006 4.316358 3.981996 4.808246 33 H 4.122629 4.470439 3.578363 5.447832 5.721386 34 H 2.913907 4.171444 4.667888 4.197608 5.168463 35 H 4.574479 3.812153 4.068038 5.598460 4.977182 36 H 3.397581 2.968707 5.339139 4.182327 3.826913 37 H 4.575661 4.603041 4.330642 5.541916 5.561464 38 H 3.983905 2.881600 4.847937 5.033954 4.193096 39 H 3.353242 1.084438 6.520218 3.869964 2.151084 40 H 2.154526 3.869361 8.638892 1.083796 3.413687 41 H 3.845355 2.167294 8.855334 3.403135 1.084567 42 H 3.321687 4.597424 7.073043 3.959613 5.097025 43 H 7.551607 8.273533 2.218441 8.904089 9.539432 44 H 5.464848 4.624640 7.983972 5.941416 5.158415 45 H 9.236169 9.481600 2.741121 10.608027 10.829784 46 H 7.248703 6.472830 2.661148 8.503903 7.838994 47 H 11.220536 11.088749 4.656949 12.588047 12.471325 48 H 9.671674 8.674388 4.626699 10.894553 10.001359 21 22 23 24 25 21 C 0.000000 22 C 6.830909 0.000000 23 C 4.712970 8.823591 0.000000 24 C 7.818136 2.537824 9.737702 0.000000 25 C 2.087147 7.641166 5.230765 7.970376 0.000000 26 C 8.919985 3.035043 11.051847 1.402920 9.145328 27 C 7.923304 3.766525 9.658377 1.403105 7.717703 28 C 9.957449 4.416210 12.139253 2.424540 9.969402 29 C 9.072218 4.950327 10.880106 2.424689 8.673038 30 C 10.029410 5.215544 12.065329 2.799978 9.757822 31 C 11.259737 6.621173 13.324545 4.229256 10.837076 32 H 4.794825 4.235886 4.841729 5.688578 5.922445 33 H 3.252364 3.764117 6.105016 4.580781 3.887728 34 H 2.648849 4.459146 5.152745 5.927750 4.131732 35 H 6.298036 4.864041 5.739788 4.855320 6.446913 36 H 5.964618 5.803993 4.337257 6.372016 6.411037 37 H 6.875161 4.702334 5.954263 5.378798 7.495196 38 H 3.676529 5.578213 5.086711 5.514819 3.138914 39 H 4.574337 7.202071 3.376877 7.304542 4.135082 40 H 4.612957 8.512980 2.163377 9.950801 5.907851 41 H 5.540609 9.384135 2.145529 9.744869 5.232627 42 H 1.080805 6.891297 4.799886 8.200876 3.147107 43 H 7.560201 1.081076 9.794799 2.946592 8.434236 44 H 3.132076 8.475679 5.778771 8.555212 1.081067 45 H 9.111684 2.745390 11.316579 2.163512 9.562224 46 H 7.258052 4.022662 8.734272 2.146586 6.942404 47 H 10.845754 5.084064 13.141090 3.409975 10.917007 48 H 9.366078 5.891501 11.014415 3.410213 8.734674 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812630 6.127966 8.077159 7.506247 8.384047 33 H 5.692828 4.836632 6.776288 6.072279 6.942400 34 H 6.976402 6.361821 8.189918 7.671552 8.499664 35 H 6.175516 4.653153 7.112682 5.833066 6.969406 36 H 7.656990 6.333576 8.709469 7.566440 8.673576 37 H 6.515655 5.584459 7.613284 6.829144 7.753750 38 H 6.857543 5.123441 7.696285 6.194151 7.411260 39 H 8.699358 6.870716 9.568417 7.934349 9.231992 40 H 11.136050 10.171213 12.359094 11.493727 12.526816 41 H 11.131782 9.360255 12.045737 10.422741 11.726784 42 H 9.237760 8.468685 10.358253 9.676448 10.560781 43 H 2.933858 4.309158 4.265563 5.311136 5.296184 44 H 9.732501 8.151820 10.447822 8.987504 10.109527 45 H 1.085595 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254321 3.315311 0.000000 34 H 9.860563 2.586412 1.779276 0.000000 35 H 8.209480 3.061822 4.262399 4.716026 0.000000 36 H 9.948444 2.505692 4.735633 4.530748 1.776280 37 H 9.061011 2.487797 4.900106 4.856847 1.774644 38 H 8.573009 4.032778 2.551114 3.470922 3.471071 39 H 10.371392 4.285234 4.506256 4.628191 3.475860 40 H 13.875752 4.519556 6.127139 4.669933 6.483467 41 H 12.857396 5.783723 6.574140 6.173511 5.530226 42 H 11.839574 4.719927 3.649179 2.548087 6.703196 43 H 6.631094 5.175624 4.582819 5.225080 5.926550 44 H 11.093474 6.855921 4.776515 5.183204 7.044358 45 H 4.584413 6.847283 5.922236 7.009737 6.633300 46 H 4.601479 5.550363 4.326364 5.843842 3.811745 47 H 2.671109 8.960851 7.679316 9.041071 8.128101 48 H 2.673002 8.033465 6.550676 8.193976 6.060814 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968042 4.812841 0.000000 39 H 3.090799 4.641434 2.413448 0.000000 40 H 5.004393 6.210146 6.009137 4.953679 0.000000 41 H 4.483353 6.254673 4.749604 2.504938 4.301250 42 H 6.199534 7.012995 4.499668 5.237225 4.204091 43 H 6.850910 5.680140 6.555625 8.257516 9.355003 44 H 7.085538 8.241590 3.658947 4.495531 6.698025 45 H 7.966164 6.713297 7.401870 9.220409 11.195447 46 H 5.504458 4.984626 4.192121 5.839715 9.393581 47 H 9.695162 8.521324 8.735842 10.632249 13.276066 48 H 7.813688 7.251126 6.270377 7.896649 11.817918 41 42 43 44 45 41 H 0.000000 42 H 6.003685 0.000000 43 H 10.426751 7.554458 0.000000 44 H 5.441001 4.163721 9.271371 0.000000 45 H 11.588568 9.308022 2.291557 10.231695 0.000000 46 H 8.329007 7.866860 4.771084 7.348482 4.296628 47 H 13.103845 11.201880 4.726093 11.404317 2.462558 48 H 10.348270 10.060859 6.330371 8.927380 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864660 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3649177821 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3105738737 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3183. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3180 636. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3183. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1350 251. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000236 -0.000000918 -0.000000450 2 9 0.000000230 -0.000000286 0.000000356 3 9 -0.000000339 0.000000904 0.000000869 4 8 -0.000000233 0.000000387 0.000000203 5 7 0.000000083 0.000000040 0.000000744 6 7 -0.000000018 -0.000000258 -0.000000421 7 7 0.000000095 0.000000192 0.000000989 8 7 0.000000196 -0.000000055 0.000001536 9 7 -0.000000265 -0.000000146 -0.000001056 10 6 -0.000000020 0.000000212 0.000000194 11 6 -0.000000002 -0.000000110 -0.000000290 12 6 0.000000283 -0.000000188 0.000000406 13 6 -0.000000039 0.000000352 0.000000324 14 6 -0.000000318 0.000000326 -0.000000581 15 6 0.000000240 -0.000000151 -0.000000631 16 6 0.000000134 0.000000183 0.000000452 17 6 -0.000000277 0.000000761 0.000000487 18 6 0.000000015 -0.000000481 -0.000000887 19 6 -0.000000139 0.000000297 0.000000577 20 6 -0.000000322 0.000000941 0.000000649 21 6 0.000000492 -0.000000179 0.000001475 22 6 0.000000316 -0.000000836 -0.000000764 23 6 -0.000000181 0.000000701 0.000000717 24 6 0.000000027 -0.000000447 -0.000000817 25 6 0.000000535 0.000000299 0.000001593 26 6 0.000000110 -0.000000722 -0.000001059 27 6 -0.000000130 -0.000000080 -0.000000561 28 6 0.000000102 -0.000000633 -0.000001144 29 6 -0.000000186 0.000000028 -0.000000689 30 6 -0.000000153 -0.000000300 -0.000000905 31 6 -0.000000054 -0.000000168 -0.000001078 32 1 0.000000023 -0.000000228 -0.000000281 33 1 0.000000267 -0.000000337 0.000000379 34 1 0.000000330 -0.000000468 0.000000409 35 1 -0.000000425 0.000000468 -0.000000559 36 1 -0.000000398 0.000000499 -0.000000470 37 1 -0.000000334 0.000000177 -0.000000939 38 1 -0.000000122 0.000000412 0.000000543 39 1 -0.000000408 0.000000911 0.000000490 40 1 0.000000081 0.000000133 0.000000662 41 1 -0.000000507 0.000001252 0.000000795 42 1 0.000000469 -0.000000398 0.000001223 43 1 0.000000484 -0.000001171 -0.000000790 44 1 0.000000110 0.000000531 0.000001731 45 1 0.000000309 -0.000001055 -0.000001100 46 1 -0.000000183 0.000000178 -0.000000470 47 1 0.000000203 -0.000000895 -0.000001260 48 1 -0.000000316 0.000000325 -0.000000601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001731 RMS 0.000000592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000043 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= -5.46D-12 DEPred=-5.93D-12 R= 9.20D-01 Trust test= 9.20D-01 RLast= 4.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-2.59769407D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664421D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001969 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 -0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 -0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59496 0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.963098D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748936 -1.664384 2.622775 2 9 0 -3.555855 -0.969133 1.768338 3 9 0 -6.961810 -0.892991 -1.449290 4 8 0 -0.770954 0.251591 -1.224661 5 7 0 -2.109165 1.983785 0.749138 6 7 0 1.548944 -1.080074 0.259553 7 7 0 -1.832916 2.689717 -0.368499 8 7 0 -3.694813 3.487538 0.625638 9 7 0 8.590530 0.979996 -1.725808 10 6 0 -1.492861 -0.226084 -0.115074 11 6 0 -0.877928 -1.596627 0.293749 12 6 0 -1.355133 0.789133 1.047529 13 6 0 -2.971501 -0.419451 -0.464912 14 6 0 -0.803467 -2.546284 -0.903086 15 6 0 0.481908 -1.425981 0.908984 16 6 0 -3.932428 -0.776910 0.480845 17 6 0 -3.422346 -0.231630 -1.772448 18 6 0 2.645811 -0.977205 1.082638 19 6 0 -5.275403 -0.941800 0.182406 20 6 0 -4.759809 -0.387376 -2.124196 21 6 0 -3.227288 2.461614 1.316801 22 6 0 2.399122 -1.256199 2.404364 23 6 0 -5.667102 -0.739849 -1.134733 24 6 0 3.931035 -0.573822 0.499593 25 6 0 -2.812041 3.580256 -0.395622 26 6 0 5.129834 -0.655496 1.223745 27 6 0 3.964121 -0.089705 -0.816933 28 6 0 6.329472 -0.255697 0.656719 29 6 0 5.158984 0.311315 -1.394553 30 6 0 6.349582 0.232046 -0.658457 31 6 0 7.584881 0.644222 -1.247514 32 1 0 -1.542631 -2.019847 1.054493 33 1 0 -0.300456 1.052198 1.158493 34 1 0 -1.726043 0.385131 1.988280 35 1 0 -0.126064 -2.143101 -1.657130 36 1 0 -1.792346 -2.676709 -1.350640 37 1 0 -0.432890 -3.524757 -0.586501 38 1 0 -0.969625 1.204760 -1.298563 39 1 0 -2.689630 0.037790 -2.525141 40 1 0 -5.988799 -1.215303 0.951090 41 1 0 -5.101273 -0.239688 -3.142958 42 1 0 -3.649766 2.040212 2.217951 43 1 0 3.081137 -1.233098 3.242843 44 1 0 -2.880751 4.322624 -1.178486 45 1 0 5.131373 -1.047069 2.236259 46 1 0 3.035138 -0.032061 -1.374360 47 1 0 7.254511 -0.322917 1.220344 48 1 0 5.179373 0.688139 -2.412221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443497 0.000000 3 F 8.753991 4.686091 0.000000 4 O 4.558924 4.266602 6.299780 0.000000 5 N 4.998839 3.442587 6.054509 2.947404 0.000000 6 N 2.562470 5.324258 8.682631 3.059109 4.796737 7 N 5.879785 4.574033 6.348973 2.793786 1.350469 8 N 7.090681 4.602933 5.845309 4.737501 2.188791 9 N 9.348451 12.788387 15.667158 9.403143 11.027984 10 C 3.819709 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120810 6.367645 2.394352 3.813486 12 C 3.595588 2.907619 6.363841 2.406879 1.443882 13 C 4.992526 2.372978 4.137125 2.422793 2.827205 14 C 3.952138 4.147234 6.399758 2.816482 4.995619 15 C 1.750776 4.153400 7.826523 2.989373 4.285524 16 C 5.224044 1.355136 3.593891 3.736507 3.319293 17 C 6.226585 3.619240 3.615195 2.750173 3.604289 18 C 2.538183 6.239464 9.936002 4.302075 5.611460 19 C 6.539891 2.339395 2.347080 4.867657 4.348021 20 C 7.383139 4.115795 2.357955 4.138648 4.572129 21 C 5.877056 3.475899 5.731605 4.168551 1.341924 22 C 1.713894 5.995723 10.129640 5.049023 5.793265 23 C 7.492608 3.596909 1.341144 4.996330 4.860665 24 C 3.977811 7.603914 11.070414 5.075732 6.564118 25 C 7.021220 5.092438 6.191990 3.991661 2.086440 26 C 4.708228 8.708395 12.385853 6.452657 7.719725 27 C 4.964738 8.000442 10.973655 4.764836 6.605812 28 C 6.082118 9.973183 13.472178 7.362946 8.731232 29 C 6.284173 9.359052 12.180599 5.932671 7.760062 30 C 6.762408 10.268878 13.382237 7.143038 8.752161 31 C 8.187732 11.653939 14.629079 8.365086 9.987772 32 H 2.799489 2.380472 6.075050 3.308997 4.055030 33 H 3.259626 3.880118 7.413362 2.557687 2.075297 34 H 3.275457 2.287055 6.392475 3.354552 2.058627 35 H 4.394585 4.987534 6.952222 2.517431 5.172427 36 H 4.823997 3.969106 5.469436 3.103877 5.121489 37 H 3.893218 4.672193 7.092065 3.844780 5.910826 38 H 5.153865 4.562924 6.350555 0.976455 2.469517 39 H 6.420449 4.494241 4.502813 2.327720 3.852887 40 H 6.956527 2.578315 2.610069 5.840512 5.032544 41 H 8.336569 5.200119 2.599406 4.761605 5.389337 42 H 5.765110 3.044197 5.746475 4.830974 2.129330 43 H 2.451460 6.803934 11.090202 6.082886 6.595918 44 H 7.966710 6.094442 6.628047 4.585487 3.127499 45 H 4.442547 8.700170 12.643262 6.964334 7.988929 46 H 4.885518 7.361783 10.034230 3.819581 5.919184 47 H 6.788877 10.843519 14.476039 8.409292 9.655120 48 H 7.107343 9.824858 12.281512 6.083360 8.049577 6 7 8 9 10 6 N 0.000000 7 N 5.103210 0.000000 8 N 6.963770 2.256432 0.000000 9 N 7.600624 10.649586 12.757222 0.000000 10 C 3.181544 2.946482 4.380438 10.282212 0.000000 11 C 2.481472 4.441095 5.821832 10.018448 1.556813 12 C 3.542387 2.417774 3.596316 10.326860 1.549606 13 C 4.625548 3.312491 4.120321 11.714473 1.531715 14 C 3.005884 5.362952 6.863227 10.067706 2.545497 15 C 1.296140 4.891763 6.455072 8.858929 2.527481 16 C 5.494208 4.140874 4.273517 12.836687 2.570995 17 C 5.437151 3.609934 4.433651 12.073914 2.543586 18 C 1.375197 5.967505 7.768288 6.859861 4.373478 19 C 6.826184 5.034096 4.723743 14.127940 3.861135 20 C 6.779561 4.595397 4.869370 13.426093 3.838689 21 C 6.039348 2.199214 1.322424 12.292823 3.504601 22 C 2.313879 6.416321 7.924831 7.771257 4.749341 23 C 7.357385 5.200963 4.985944 14.373146 4.327580 24 C 2.447093 6.680374 8.640838 5.392371 5.469679 25 C 6.416083 1.323813 1.353091 11.770700 4.038213 26 C 3.732654 7.887051 9.767131 4.832300 6.770297 27 C 2.823603 6.444527 8.575369 4.834664 5.503623 28 C 4.867318 8.737913 10.700423 3.509382 7.860371 29 C 4.207661 7.456289 9.620773 3.511748 6.795065 30 C 5.060684 8.548538 10.636587 2.592396 7.874583 31 C 6.455771 9.677377 11.782387 1.163117 9.189410 32 H 3.327603 4.928404 5.928498 10.927492 2.141950 33 H 2.962255 2.713229 4.211470 9.347408 2.162824 34 H 3.982570 3.298021 3.918900 10.980893 2.202738 35 H 2.758505 5.284888 7.046353 9.259453 2.814431 36 H 4.038092 5.455711 6.747074 11.014371 2.760775 37 H 3.258826 6.373953 7.828263 10.149529 3.496716 38 H 3.740506 1.953302 4.042310 9.572337 1.929180 39 H 5.193231 3.523887 4.778971 11.347630 2.703758 40 H 7.570607 5.853363 5.242614 14.984724 4.725327 41 H 7.517228 5.192417 5.483855 13.818880 4.710510 42 H 6.371664 3.226844 2.152265 12.903571 3.902735 43 H 3.357239 7.251082 8.663006 7.742008 5.762912 44 H 7.132973 2.102480 2.148238 11.960896 4.873174 45 H 4.091730 8.321638 10.052776 5.636732 7.076953 46 H 2.444744 5.667255 7.853649 5.657752 4.703852 47 H 5.835229 9.704726 11.608657 3.487455 8.849251 48 H 4.842000 7.573330 9.788585 3.491752 7.115575 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522062 0.000000 14 C 1.529642 3.903106 3.068515 0.000000 15 C 1.502261 2.881084 3.850549 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851798 4.482294 17 C 3.550556 3.642471 1.395775 3.601658 4.884644 18 C 3.663709 4.373641 5.853221 4.278157 2.216762 19 C 4.447357 4.371851 2.449456 4.873487 5.823141 20 C 4.730512 4.799565 2.439733 4.669543 6.144467 21 C 4.799526 2.524810 3.397127 5.990146 5.388678 22 C 3.912754 4.485400 6.146258 4.781226 2.437355 23 C 5.070584 5.068839 2.795994 5.193440 6.515971 24 C 4.920836 5.486479 6.971305 5.317294 3.576346 25 C 5.569214 3.463471 4.003485 6.467332 6.133067 26 C 6.151733 6.646262 8.278822 6.580467 4.721857 27 C 5.191326 5.704650 6.952374 5.363963 4.109773 28 C 7.340058 7.765150 9.369790 7.652359 5.968853 29 C 6.552473 6.973219 8.216023 6.630100 5.495409 30 C 7.515826 7.910964 9.345827 7.677569 6.295675 31 C 8.889096 9.231039 10.638659 8.981222 7.706391 32 H 1.095297 2.815239 2.628979 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177583 2.610693 34 H 2.741916 1.088946 2.866473 4.219519 3.052877 35 H 2.160986 4.174180 3.533958 1.090877 2.732916 36 H 2.169506 4.237267 2.696318 1.093251 3.441287 37 H 2.165775 4.704278 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709343 3.775492 3.728406 39 H 3.728234 3.887077 2.129099 3.586936 4.898418 40 H 5.167060 5.049547 3.426738 5.665434 6.474273 41 H 5.611496 5.714212 3.426394 5.367360 6.999817 42 H 4.961073 2.863639 3.702397 6.235241 5.549650 43 H 4.950102 5.346898 7.144502 5.831238 3.498585 44 H 6.419993 4.446146 4.796321 7.181423 6.979360 45 H 6.339326 6.845398 8.564274 6.879350 4.850026 46 H 4.532388 5.080786 6.087436 4.612841 3.698061 47 H 8.283566 8.682884 10.364397 8.624576 6.868904 48 H 7.016647 7.394582 8.453137 6.966589 6.129118 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608744 6.747586 0.000000 19 C 1.385581 2.785609 7.972283 0.000000 20 C 2.760894 1.391686 8.091655 2.427681 0.000000 21 C 3.418199 4.103057 6.809817 4.130963 4.722905 22 C 6.634619 7.237747 1.373191 7.995891 8.515457 23 C 2.370772 2.388284 8.606834 1.388908 1.387969 24 C 7.866107 7.703990 1.467808 9.219246 9.080187 25 C 4.583487 4.098609 7.262496 5.181820 4.745932 26 C 9.093472 9.071748 2.508740 10.461133 10.444406 27 C 8.031934 7.449365 2.476685 9.332392 8.826352 28 C 10.276633 10.049845 3.777742 11.634811 11.433415 29 C 9.346396 8.606789 3.756700 10.627018 9.970105 30 C 10.394024 9.846143 4.267507 11.714317 11.222773 31 C 11.732658 11.054489 5.696758 13.036374 12.418701 32 H 2.754105 3.837010 4.316357 3.981998 4.808249 33 H 4.122628 4.470439 3.578368 5.447832 5.721385 34 H 2.913904 4.171440 4.667897 4.197604 5.168458 35 H 4.574475 3.812150 4.068038 5.598455 4.977179 36 H 3.397576 2.968709 5.339138 4.182323 3.826914 37 H 4.575659 4.603043 4.330640 5.541914 5.561465 38 H 3.983906 2.881600 4.847934 5.033955 4.193096 39 H 3.353242 1.084438 6.520216 3.869965 2.151084 40 H 2.154526 3.869361 8.638894 1.083796 3.413688 41 H 3.845355 2.167294 8.855332 3.403135 1.084567 42 H 3.321688 4.597420 7.073050 3.959613 5.097021 43 H 7.551612 8.273535 2.218441 8.904094 9.539434 44 H 5.464855 4.624645 7.983969 5.941425 5.158422 45 H 9.236176 9.481602 2.741120 10.608033 10.829785 46 H 7.248694 6.472820 2.661148 8.503895 7.838986 47 H 11.220542 11.088751 4.656948 12.588052 12.471326 48 H 9.671666 8.674379 4.626699 10.894546 10.001352 21 22 23 24 25 21 C 0.000000 22 C 6.830916 0.000000 23 C 4.712970 8.823593 0.000000 24 C 7.818138 2.537823 9.737701 0.000000 25 C 2.087147 7.641167 5.230771 7.970373 0.000000 26 C 8.920006 3.035044 11.051849 1.402920 9.145344 27 C 7.923283 3.766522 9.658372 1.403105 7.717674 28 C 9.957467 4.416211 12.139254 2.424540 9.969414 29 C 9.072198 4.950324 10.880101 2.424688 8.673008 30 C 10.029409 5.215542 12.065327 2.799977 9.757813 31 C 11.259735 6.621171 13.324543 4.229256 10.837066 32 H 4.794827 4.235885 4.841732 5.688578 5.922448 33 H 3.252363 3.764121 6.105015 4.580786 3.887726 34 H 2.648849 4.459157 5.152741 5.927758 4.131731 35 H 6.298036 4.864041 5.739784 4.855321 6.446913 36 H 5.964619 5.803991 4.337254 6.372016 6.411041 37 H 6.875162 4.702331 5.954263 5.378796 7.495198 38 H 3.676528 5.578212 5.086712 5.514815 3.138914 39 H 4.574333 7.202071 3.376877 7.304539 4.135082 40 H 4.612961 8.512984 2.163377 9.950801 5.907860 41 H 5.540606 9.384136 2.145529 9.744866 5.232629 42 H 1.080805 6.891308 4.799883 8.200882 3.147107 43 H 7.560209 1.081076 9.794803 2.946590 8.434237 44 H 3.132076 8.475679 5.778780 8.555207 1.081067 45 H 9.111721 2.745394 11.316582 2.163512 9.562257 46 H 7.258012 4.022659 8.734264 2.146587 6.942353 47 H 10.845783 5.084065 13.141092 3.409975 10.917031 48 H 9.366044 5.891497 11.014407 3.410213 8.734627 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812627 6.127969 8.077156 7.506249 8.384047 33 H 5.692848 4.836617 6.776305 6.072267 6.942403 34 H 6.976422 6.361813 8.189935 7.671545 8.499669 35 H 6.175506 4.653169 7.112674 5.833081 6.969409 36 H 7.656980 6.333589 8.709462 7.566453 8.673579 37 H 6.515638 5.584477 7.613270 6.829161 7.753752 38 H 6.857550 5.123423 7.696290 6.194135 7.411255 39 H 8.699357 6.870709 9.568415 7.934342 9.231988 40 H 11.136055 10.171209 12.359098 11.493723 12.526815 41 H 11.131781 9.360249 12.045735 10.422735 11.726780 42 H 9.237784 8.468669 10.358274 9.676432 10.560783 43 H 2.933861 4.309152 4.265563 5.311130 5.296180 44 H 9.732515 8.151788 10.447833 8.987471 10.109515 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254323 3.315309 0.000000 34 H 9.860568 2.586410 1.779276 0.000000 35 H 8.209484 3.061822 4.262402 4.716026 0.000000 36 H 9.948448 2.505692 4.735635 4.530745 1.776280 37 H 9.061014 2.487798 4.900108 4.856847 1.774644 38 H 8.573004 4.032778 2.551115 3.470921 3.471071 39 H 10.371387 4.285237 4.506255 4.628187 3.475859 40 H 13.875752 4.519557 6.127138 4.669929 6.483462 41 H 12.857392 5.783727 6.574139 6.173506 5.530223 42 H 11.839575 4.719929 3.649178 2.548088 6.703196 43 H 6.631089 5.175624 4.582823 5.225091 5.926549 44 H 11.093461 6.855924 4.776514 5.183204 7.044359 45 H 4.584413 6.847276 5.922268 7.009768 6.633280 46 H 4.601479 5.550368 4.326332 5.843821 3.811778 47 H 2.671109 8.960847 7.679341 9.041095 8.128088 48 H 2.673002 8.033470 6.550654 8.193961 6.060837 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968046 4.812842 0.000000 39 H 3.090805 4.641437 2.413448 0.000000 40 H 5.004387 6.210144 6.009139 4.953679 0.000000 41 H 4.483355 6.254675 4.749604 2.504938 4.301250 42 H 6.199532 7.012997 4.499667 5.237221 4.204092 43 H 6.850909 5.680138 6.555623 8.257515 9.355009 44 H 7.085543 8.241593 3.658947 4.495532 6.698036 45 H 7.966145 6.713265 7.401883 9.220409 11.195454 46 H 5.504483 4.984663 4.192088 5.839705 9.393573 47 H 9.695149 8.521302 8.735851 10.632248 13.276073 48 H 7.813708 7.251155 6.270352 7.896640 11.817911 41 42 43 44 45 41 H 0.000000 42 H 6.003680 0.000000 43 H 10.426753 7.554470 0.000000 44 H 5.441007 4.163721 9.271371 0.000000 45 H 11.588567 9.308063 2.291568 10.231726 0.000000 46 H 8.329000 7.866826 4.771076 7.348428 4.296628 47 H 13.103844 11.201913 4.726095 11.404340 2.462559 48 H 10.348263 10.060830 6.330363 8.927328 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864657 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3647655904 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3104216897 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2413 768. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 809 242. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000427 -0.000000718 -0.000000750 2 9 0.000000237 -0.000000254 0.000000267 3 9 -0.000000177 0.000000905 0.000000920 4 8 -0.000000092 0.000000397 0.000000233 5 7 0.000000544 -0.000000251 0.000001130 6 7 -0.000000001 -0.000000104 -0.000000734 7 7 0.000000211 0.000000345 0.000001167 8 7 0.000000631 0.000000220 0.000001710 9 7 -0.000000145 -0.000000109 -0.000001119 10 6 0.000000015 0.000000044 0.000000142 11 6 -0.000000143 0.000000034 -0.000000276 12 6 0.000000160 -0.000000268 0.000000547 13 6 -0.000000093 0.000000321 0.000000459 14 6 -0.000000294 0.000000283 -0.000000589 15 6 -0.000000195 -0.000000508 -0.000000273 16 6 -0.000000109 0.000000068 0.000000435 17 6 -0.000000337 0.000000720 0.000000473 18 6 0.000000241 -0.000000541 -0.000000467 19 6 0.000000126 0.000000317 0.000000664 20 6 -0.000000369 0.000000937 0.000000702 21 6 0.000000148 -0.000000108 0.000001020 22 6 0.000000296 -0.000000927 -0.000000703 23 6 -0.000000378 0.000000724 0.000000660 24 6 0.000000067 -0.000000426 -0.000000755 25 6 -0.000000238 0.000000271 0.000001394 26 6 0.000000200 -0.000000736 -0.000000963 27 6 -0.000000090 -0.000000050 -0.000000718 28 6 0.000000141 -0.000000654 -0.000001035 29 6 -0.000000183 0.000000024 -0.000000782 30 6 -0.000000078 -0.000000277 -0.000000945 31 6 -0.000000202 -0.000000212 -0.000000982 32 1 0.000000048 -0.000000172 -0.000000366 33 1 0.000000313 -0.000000334 0.000000354 34 1 0.000000403 -0.000000449 0.000000408 35 1 -0.000000391 0.000000483 -0.000000615 36 1 -0.000000407 0.000000510 -0.000000470 37 1 -0.000000337 0.000000193 -0.000000910 38 1 -0.000000138 0.000000445 0.000000502 39 1 -0.000000380 0.000000909 0.000000427 40 1 0.000000062 0.000000147 0.000000594 41 1 -0.000000518 0.000001259 0.000000756 42 1 0.000000584 -0.000000408 0.000001168 43 1 0.000000399 -0.000001177 -0.000000878 44 1 0.000000169 0.000000510 0.000001734 45 1 0.000000290 -0.000000973 -0.000001129 46 1 -0.000000259 0.000000146 -0.000000505 47 1 0.000000164 -0.000000848 -0.000001264 48 1 -0.000000321 0.000000291 -0.000000637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001734 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000055 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= -4.09D-11 DEPred=-7.96D-12 R= 5.14D+00 Trust test= 5.14D+00 RLast= 6.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-4.90328785D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664428D-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 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 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2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65149 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 -0.00000 0.00000 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0.00000 -0.00688 D85 0.00364 0.00000 0.00000 -0.00000 -0.00000 0.00364 D86 -3.12485 0.00000 0.00000 -0.00001 -0.00001 -3.12485 D87 3.12882 -0.00000 0.00000 0.00000 0.00000 3.12882 D88 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D89 -2.95859 -0.00000 0.00000 -0.00005 -0.00005 -2.95864 D90 0.18581 -0.00000 0.00000 -0.00005 -0.00005 0.18576 D91 0.20002 -0.00000 0.00000 -0.00005 -0.00005 0.19996 D92 -2.93877 -0.00000 0.00000 -0.00005 -0.00005 -2.93882 D93 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D94 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D95 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D96 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00291 -0.00000 0.00000 -0.00000 -0.00000 -0.00291 D99 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D100 3.13945 -0.00000 0.00000 -0.00000 -0.00000 3.13945 D101 -3.12983 0.00000 0.00000 -0.00000 -0.00000 -3.12983 D102 0.02596 -0.00000 0.00000 -0.00001 -0.00001 0.02595 D103 0.00896 0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11844 -0.00000 0.00000 -0.00001 -0.00001 -3.11844 D105 3.13140 0.00000 0.00000 0.00000 0.00000 3.13140 D106 -0.00692 -0.00000 0.00000 0.00000 0.00000 -0.00692 D107 -0.00746 0.00000 0.00000 0.00000 0.00000 -0.00746 D108 3.13740 -0.00000 0.00000 0.00000 0.00000 3.13741 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13922 -0.00000 0.00000 -0.00000 -0.00000 -3.13922 D111 3.12324 0.00000 0.00000 0.00000 0.00000 3.12324 D112 -0.01164 0.00000 0.00000 0.00000 0.00000 -0.01164 D113 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13818 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D116 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00007 D117 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 -0.00000 -0.00000 -3.14053 D119 3.13304 0.00000 0.00000 0.00000 0.00000 3.13304 D120 -0.00560 0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 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 0.000032 0.000004 NO Predicted change in Energy=-1.938121D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748932 -1.664394 2.622765 2 9 0 -3.555853 -0.969133 1.768335 3 9 0 -6.961811 -0.892981 -1.449288 4 8 0 -0.770954 0.251600 -1.224662 5 7 0 -2.109162 1.983783 0.749152 6 7 0 1.548945 -1.080075 0.259547 7 7 0 -1.832921 2.689721 -0.368483 8 7 0 -3.694819 3.487529 0.625662 9 7 0 8.590535 0.979986 -1.725808 10 6 0 -1.492861 -0.226081 -0.115077 11 6 0 -0.877928 -1.596627 0.293737 12 6 0 -1.355128 0.789129 1.047532 13 6 0 -2.971501 -0.419446 -0.464914 14 6 0 -0.803465 -2.546275 -0.903104 15 6 0 0.481907 -1.425986 0.908975 16 6 0 -3.932427 -0.776906 0.480844 17 6 0 -3.422347 -0.231621 -1.772448 18 6 0 2.645810 -0.977208 1.082635 19 6 0 -5.275402 -0.941794 0.182406 20 6 0 -4.759811 -0.387365 -2.124196 21 6 0 -3.227287 2.461603 1.316819 22 6 0 2.399119 -1.256208 2.404359 23 6 0 -5.667104 -0.739841 -1.134732 24 6 0 3.931035 -0.573824 0.499592 25 6 0 -2.812052 3.580253 -0.395602 26 6 0 5.129825 -0.655440 1.223766 27 6 0 3.964132 -0.089763 -0.816954 28 6 0 6.329464 -0.255644 0.656740 29 6 0 5.158996 0.311254 -1.394574 30 6 0 6.349584 0.232040 -0.658457 31 6 0 7.584885 0.644213 -1.247514 32 1 0 -1.542632 -2.019851 1.054477 33 1 0 -0.300450 1.052194 1.158491 34 1 0 -1.726032 0.385123 1.988283 35 1 0 -0.126060 -2.143088 -1.657144 36 1 0 -1.792344 -2.676696 -1.350662 37 1 0 -0.432891 -3.524751 -0.586524 38 1 0 -0.969630 1.204769 -1.298560 39 1 0 -2.689633 0.037799 -2.525142 40 1 0 -5.988799 -1.215298 0.951089 41 1 0 -5.101276 -0.239675 -3.142957 42 1 0 -3.649760 2.040195 2.217968 43 1 0 3.081131 -1.233114 3.242841 44 1 0 -2.880768 4.322624 -1.178463 45 1 0 5.131357 -1.046963 2.236300 46 1 0 3.035156 -0.032161 -1.374397 47 1 0 7.254495 -0.322818 1.220383 48 1 0 5.179393 0.688033 -2.412259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443491 0.000000 3 F 8.753985 4.686091 0.000000 4 O 4.558923 4.266601 6.299780 0.000000 5 N 4.998832 3.442580 6.054511 2.947406 0.000000 6 N 2.562469 5.324257 8.682632 3.059112 4.796737 7 N 5.879783 4.574024 6.348968 2.793788 1.350469 8 N 7.090673 4.602917 5.845299 4.737501 2.188791 9 N 9.348453 12.788387 15.667161 9.403147 11.027990 10 C 3.819706 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120812 6.367644 2.394352 3.813486 12 C 3.595581 2.907616 6.363843 2.406878 1.443882 13 C 4.992522 2.372978 4.137125 2.422793 2.827206 14 C 3.952139 4.147241 6.399760 2.816481 4.995620 15 C 1.750776 4.153399 7.826522 2.989375 4.285523 16 C 5.224039 1.355136 3.593890 3.736507 3.319290 17 C 6.226581 3.619240 3.615195 2.750174 3.604294 18 C 2.538183 6.239461 9.936001 4.302077 5.611456 19 C 6.539886 2.339395 2.347080 4.867657 4.348020 20 C 7.383135 4.115795 2.357955 4.138649 4.572134 21 C 5.877046 3.475884 5.731601 4.168550 1.341924 22 C 1.713894 5.995717 10.129637 5.049024 5.793259 23 C 7.492603 3.596909 1.341143 4.996331 4.860667 24 C 3.977812 7.603912 11.070415 5.075734 6.564116 25 C 7.021216 5.092423 6.191977 3.991660 2.086441 26 C 4.708228 8.708384 12.385851 6.452652 7.719695 27 C 4.964740 8.000449 10.973661 4.764850 6.605845 28 C 6.082119 9.973174 13.472177 7.362942 8.731208 29 C 6.284175 9.359058 12.180605 5.932684 7.760093 30 C 6.762410 10.268876 13.382239 7.143041 8.752163 31 C 8.187733 11.653938 14.629082 8.365089 9.987776 32 H 2.799490 2.380475 6.075046 3.308996 4.055030 33 H 3.259624 3.880118 7.413363 2.557683 2.075297 34 H 3.275444 2.287057 6.392482 3.354552 2.058628 35 H 4.394585 4.987540 6.952227 2.517432 5.172429 36 H 4.823998 3.969116 5.469439 3.103874 5.121490 37 H 3.893221 4.672198 7.092064 3.844780 5.910826 38 H 5.153867 4.562921 6.350552 0.976454 2.469519 39 H 6.420447 4.494241 4.502813 2.327721 3.852895 40 H 6.956522 2.578316 2.610068 5.840512 5.032542 41 H 8.336565 5.200119 2.599406 4.761607 5.389344 42 H 5.765096 3.044182 5.746475 4.830973 2.129329 43 H 2.451459 6.803926 11.090196 6.082888 6.595912 44 H 7.966708 6.094427 6.628030 4.585486 3.127499 45 H 4.442547 8.700153 12.643259 6.964323 7.988877 46 H 4.885520 7.361799 10.034240 3.819609 5.919248 47 H 6.788877 10.843505 14.476035 8.409283 9.655079 48 H 7.107346 9.824871 12.281521 6.083379 8.049629 6 7 8 9 10 6 N 0.000000 7 N 5.103215 0.000000 8 N 6.963771 2.256432 0.000000 9 N 7.600623 10.649599 12.757237 0.000000 10 C 3.181545 2.946482 4.380435 10.282213 0.000000 11 C 2.481473 4.441095 5.821828 10.018447 1.556813 12 C 3.542384 2.417775 3.596316 10.326860 1.549607 13 C 4.625549 3.312489 4.120315 11.714475 1.531716 14 C 3.005883 5.362952 6.863224 10.067701 2.545497 15 C 1.296141 4.891766 6.455070 8.858929 2.527481 16 C 5.494208 4.140868 4.273504 12.836688 2.570995 17 C 5.437152 3.609935 4.433650 12.073918 2.543586 18 C 1.375198 5.967508 7.768287 6.859862 4.373477 19 C 6.826184 5.034089 4.723729 14.127941 3.861135 20 C 6.779563 4.595396 4.869366 13.426097 3.838689 21 C 6.039346 2.199213 1.322424 12.292831 3.504598 22 C 2.313879 6.416321 7.924826 7.771260 4.749339 23 C 7.357386 5.200960 4.985935 14.373149 4.327580 24 C 2.447093 6.680380 8.640840 5.392371 5.469679 25 C 6.416087 1.323813 1.353091 11.770719 4.038210 26 C 3.732658 7.887027 9.767101 4.832299 6.770289 27 C 2.823598 6.444570 8.575412 4.834664 5.503634 28 C 4.867321 8.737894 10.700399 3.509382 7.860365 29 C 4.207657 7.456331 9.620816 3.511749 6.795074 30 C 5.060684 8.548548 10.636597 2.592396 7.874584 31 C 6.455771 9.677389 11.782400 1.163117 9.189412 32 H 3.327603 4.928403 5.928492 10.927492 2.141949 33 H 2.962251 2.713229 4.211473 9.347406 2.162823 34 H 3.982563 3.298022 3.918900 10.980887 2.202740 35 H 2.758504 5.284890 7.046353 9.259446 2.814433 36 H 4.038092 5.455708 6.747069 11.014365 2.760775 37 H 3.258826 6.373954 7.828259 10.149524 3.496716 38 H 3.740512 1.953305 4.042311 9.572346 1.929180 39 H 5.193234 3.523893 4.778975 11.347635 2.703759 40 H 7.570607 5.853355 5.242597 14.984726 4.725327 41 H 7.517230 5.192418 5.483855 13.818884 4.710510 42 H 6.371658 3.226844 2.152265 12.903574 3.902733 43 H 3.357239 7.251083 8.663001 7.742016 5.762910 44 H 7.132979 2.102480 2.148239 11.960920 4.873170 45 H 4.091739 8.321591 10.052718 5.636731 7.076940 46 H 2.444733 5.667334 7.853726 5.657752 4.703874 47 H 5.835233 9.704691 11.608614 3.487455 8.849240 48 H 4.841994 7.573396 9.788656 3.491753 7.115590 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068563 1.394853 3.851802 4.482293 17 C 3.550554 3.642474 1.395775 3.601656 4.884643 18 C 3.663710 4.373635 5.853221 4.278158 2.216763 19 C 4.447356 4.371852 2.449455 4.873491 5.823140 20 C 4.730510 4.799569 2.439733 4.669542 6.144466 21 C 4.799522 2.524810 3.397123 5.990143 5.388674 22 C 3.912754 4.485393 6.146255 4.781227 2.437355 23 C 5.070583 5.068842 2.795994 5.193441 6.515970 24 C 4.920836 5.486474 6.971306 5.317294 3.576347 25 C 5.569211 3.463472 4.003476 6.467328 6.133068 26 C 6.151738 6.646236 8.278817 6.580484 4.721861 27 C 5.191322 5.704673 6.952383 5.363941 4.109771 28 C 7.340062 7.765128 9.369786 7.652372 5.968856 29 C 6.552469 6.973238 8.216031 6.630080 5.495407 30 C 7.515825 7.910963 9.345829 7.677565 6.295675 31 C 8.889095 9.231038 10.638661 8.981217 7.706391 32 H 1.095297 2.815240 2.628976 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177580 2.610692 34 H 2.741915 1.088946 2.866479 4.219520 3.052870 35 H 2.160986 4.174180 3.533962 1.090877 2.732916 36 H 2.169506 4.237268 2.696320 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709341 3.775490 3.728410 39 H 3.728231 3.887081 2.129099 3.586931 4.898418 40 H 5.167061 5.049548 3.426738 5.665440 6.474272 41 H 5.611493 5.714216 3.426394 5.367357 6.999816 42 H 4.961067 2.863638 3.702395 6.235238 5.549644 43 H 4.950101 5.346891 7.144498 5.831239 3.498585 44 H 6.419990 4.446146 4.796312 7.181419 6.979362 45 H 6.339337 6.845355 8.564265 6.879383 4.850034 46 H 4.532378 5.080831 6.087452 4.612798 3.698056 47 H 8.283572 8.682852 10.364389 8.624598 6.868908 48 H 7.016639 7.394615 8.453149 6.966555 6.129115 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418190 4.103057 6.809812 4.130954 4.722905 22 C 6.634615 7.237746 1.373191 7.995886 8.515454 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866107 7.703993 1.467808 9.219246 9.080189 25 C 4.583474 4.098604 7.262500 5.181805 4.745924 26 C 9.093465 9.071746 2.508741 10.461127 10.444405 27 C 8.031942 7.449374 2.476685 9.332399 8.826360 28 C 10.276627 10.049843 3.777743 11.634806 11.433414 29 C 9.346403 8.606797 3.756700 10.627025 9.970112 30 C 10.394024 9.846146 4.267508 11.714318 11.222776 31 C 11.732659 11.054492 5.696758 13.036375 12.418705 32 H 2.754104 3.837004 4.316358 3.981995 4.808244 33 H 4.122629 4.470439 3.578362 5.447833 5.721386 34 H 2.913909 4.171446 4.667885 4.197610 5.168466 35 H 4.574481 3.812153 4.068038 5.598462 4.977182 36 H 3.397583 2.968704 5.339139 4.182329 3.826911 37 H 4.575662 4.603039 4.330643 5.541916 5.561462 38 H 3.983903 2.881598 4.847940 5.033952 4.193094 39 H 3.353243 1.084438 6.520218 3.869964 2.151084 40 H 2.154526 3.869361 8.638893 1.083796 3.413687 41 H 3.845355 2.167294 8.855334 3.403135 1.084567 42 H 3.321681 4.597422 7.073041 3.959607 5.097024 43 H 7.551606 8.273533 2.218442 8.904088 9.539431 44 H 5.464841 4.624638 7.983974 5.941408 5.158411 45 H 9.236165 9.481598 2.741122 10.608024 10.829783 46 H 7.248709 6.472834 2.661148 8.503908 7.838997 47 H 11.220533 11.088747 4.656949 12.588044 12.471324 48 H 9.671678 8.674391 4.626700 10.894557 10.001362 21 22 23 24 25 21 C 0.000000 22 C 6.830908 0.000000 23 C 4.712966 8.823590 0.000000 24 C 7.818136 2.537825 9.737702 0.000000 25 C 2.087147 7.641167 5.230759 7.970380 0.000000 26 C 8.919974 3.035042 11.051846 1.402921 9.145319 27 C 7.923318 3.766527 9.658379 1.403105 7.717722 28 C 9.957441 4.416211 12.139253 2.424540 9.969395 29 C 9.072232 4.950329 10.880108 2.424689 8.673056 30 C 10.029414 5.215545 12.065329 2.799978 9.757828 31 C 11.259741 6.621174 13.324546 4.229257 10.837084 32 H 4.794822 4.235886 4.841728 5.688579 5.922443 33 H 3.252365 3.764117 6.105017 4.580780 3.887729 34 H 2.648849 4.459142 5.152748 5.927747 4.131732 35 H 6.298035 4.864041 5.739789 4.855319 6.446912 36 H 5.964615 5.803993 4.337257 6.372016 6.411034 37 H 6.875158 4.702334 5.954262 5.378798 7.495195 38 H 3.676528 5.578215 5.086709 5.514822 3.138914 39 H 4.574337 7.202071 3.376877 7.304543 4.135083 40 H 4.612950 8.512980 2.163376 9.950801 5.907843 41 H 5.540608 9.384134 2.145529 9.744869 5.232625 42 H 1.080805 6.891294 4.799883 8.200876 3.147107 43 H 7.560201 1.081076 9.794798 2.946593 8.434239 44 H 3.132076 8.475681 5.778765 8.555216 1.081067 45 H 9.111664 2.745388 11.316578 2.163513 9.562206 46 H 7.258078 4.022665 8.734276 2.146586 6.942436 47 H 10.845740 5.084063 13.141088 3.409975 10.916994 48 H 9.366101 5.891503 11.014417 3.410213 8.734703 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812633 6.127965 8.077160 7.506245 8.384047 33 H 5.692817 4.836643 6.776279 6.072288 6.942399 34 H 6.976391 6.361827 8.189908 7.671557 8.499661 35 H 6.175522 4.653143 7.112686 5.833057 6.969403 36 H 7.656995 6.333568 8.709473 7.566432 8.673574 37 H 6.515666 5.584447 7.613292 6.829134 7.753749 38 H 6.857540 5.123452 7.696283 6.194162 7.411263 39 H 8.699357 6.870718 9.568416 7.934351 9.231992 40 H 11.136049 10.171216 12.359093 11.493729 12.526816 41 H 11.131782 9.360256 12.045737 10.422742 11.726784 42 H 9.237748 8.468697 10.358244 9.676460 10.560783 43 H 2.933857 4.309162 4.265563 5.311140 5.296186 44 H 9.732493 8.151841 10.447817 8.987524 10.109534 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395080 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254321 3.315312 0.000000 34 H 9.860562 2.586413 1.779276 0.000000 35 H 8.209477 3.061822 4.262398 4.716026 0.000000 36 H 9.948442 2.505693 4.735633 4.530749 1.776280 37 H 9.061009 2.487797 4.900106 4.856847 1.774644 38 H 8.573013 4.032777 2.551114 3.470923 3.471072 39 H 10.371392 4.285232 4.506256 4.628193 3.475859 40 H 13.875753 4.519556 6.127140 4.669936 6.483469 41 H 12.857396 5.783721 6.574140 6.173514 5.530226 42 H 11.839576 4.719923 3.649180 2.548087 6.703194 43 H 6.631097 5.175624 4.582820 5.225076 5.926549 44 H 11.093483 6.855918 4.776516 5.183204 7.044358 45 H 4.584412 6.847288 5.922217 7.009719 6.633312 46 H 4.601479 5.550359 4.326385 5.843856 3.811725 47 H 2.671109 8.960854 7.679302 9.041057 8.128108 48 H 2.673002 8.033463 6.550691 8.193987 6.060799 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968040 4.812841 0.000000 39 H 3.090796 4.641432 2.413448 0.000000 40 H 5.004395 6.210148 6.009135 4.953679 0.000000 41 H 4.483350 6.254670 4.749602 2.504938 4.301250 42 H 6.199531 7.012991 4.499668 5.237226 4.204084 43 H 6.850909 5.680140 6.555628 8.257516 9.355003 44 H 7.085535 8.241588 3.658947 4.495531 6.698017 45 H 7.966176 6.713317 7.401863 9.220408 11.195444 46 H 5.504443 4.984604 4.192142 5.839719 9.393586 47 H 9.695170 8.521337 8.735836 10.632247 13.276064 48 H 7.813675 7.251109 6.270393 7.896652 11.817922 41 42 43 44 45 41 H 0.000000 42 H 6.003685 0.000000 43 H 10.426751 7.554456 0.000000 44 H 5.440999 4.163721 9.271375 0.000000 45 H 11.588568 9.308001 2.291550 10.231677 0.000000 46 H 8.329009 7.866883 4.771088 7.348516 4.296628 47 H 13.103844 11.201865 4.726092 11.404304 2.462557 48 H 10.348272 10.060879 6.330376 8.927413 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864662 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3650264207 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3106824989 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1531. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3617 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1531. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 2630 2178. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000258 -0.000000908 -0.000000464 2 9 0.000000220 -0.000000286 0.000000357 3 9 -0.000000420 0.000000893 0.000000836 4 8 -0.000000213 0.000000363 0.000000146 5 7 -0.000000094 0.000000006 0.000000788 6 7 -0.000000099 -0.000000296 -0.000000412 7 7 0.000000136 0.000000042 0.000000860 8 7 0.000000162 -0.000000228 0.000001388 9 7 -0.000000314 -0.000000165 -0.000001028 10 6 -0.000000090 0.000000217 0.000000310 11 6 0.000000111 -0.000000126 -0.000000341 12 6 0.000000351 -0.000000212 0.000000338 13 6 -0.000000086 0.000000352 0.000000331 14 6 -0.000000371 0.000000305 -0.000000546 15 6 0.000000221 -0.000000116 -0.000000623 16 6 0.000000178 0.000000181 0.000000451 17 6 -0.000000276 0.000000773 0.000000483 18 6 0.000000095 -0.000000489 -0.000000765 19 6 -0.000000255 0.000000311 0.000000442 20 6 -0.000000403 0.000000925 0.000000652 21 6 0.000000681 -0.000000048 0.000001506 22 6 0.000000257 -0.000000843 -0.000000765 23 6 0.000000020 0.000000713 0.000000864 24 6 0.000000039 -0.000000457 -0.000000834 25 6 0.000000542 0.000000466 0.000001821 26 6 0.000000171 -0.000000705 -0.000001060 27 6 -0.000000162 -0.000000059 -0.000000587 28 6 0.000000010 -0.000000657 -0.000001138 29 6 -0.000000188 0.000000021 -0.000000677 30 6 -0.000000118 -0.000000302 -0.000000882 31 6 0.000000032 -0.000000127 -0.000001145 32 1 0.000000028 -0.000000238 -0.000000257 33 1 0.000000249 -0.000000284 0.000000385 34 1 0.000000295 -0.000000485 0.000000391 35 1 -0.000000410 0.000000478 -0.000000565 36 1 -0.000000397 0.000000493 -0.000000472 37 1 -0.000000330 0.000000177 -0.000000967 38 1 -0.000000087 0.000000482 0.000000536 39 1 -0.000000388 0.000000909 0.000000490 40 1 0.000000126 0.000000132 0.000000682 41 1 -0.000000502 0.000001255 0.000000786 42 1 0.000000442 -0.000000383 0.000001214 43 1 0.000000505 -0.000001148 -0.000000821 44 1 0.000000095 0.000000528 0.000001728 45 1 0.000000301 -0.000001074 -0.000001083 46 1 -0.000000189 0.000000182 -0.000000496 47 1 0.000000206 -0.000000904 -0.000001227 48 1 -0.000000341 0.000000332 -0.000000633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001821 RMS 0.000000597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000052 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= 1.36D-12 DEPred=-1.94D-11 R=-7.04D-02 Trust test=-7.04D-02 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-4.29608361D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664416D-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 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 -0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 -0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59496 0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 -0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 -0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A4 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 -0.00000 0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 -0.00000 0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 -0.00000 0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88471 -0.00000 0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 -0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 -0.00000 0.00000 -0.00000 -0.00000 1.90272 A23 1.88349 0.00000 0.00000 -0.00000 -0.00000 1.88349 A24 1.89623 0.00000 0.00000 0.00000 0.00000 1.89623 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90749 0.00000 0.00000 0.00000 0.00000 1.90749 A27 2.14424 -0.00000 0.00000 -0.00000 -0.00000 2.14424 A28 2.10457 -0.00000 0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 0.00000 0.00000 0.00000 0.00000 2.03435 A30 1.91942 -0.00000 0.00000 -0.00000 -0.00000 1.91942 A31 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A32 1.92369 0.00000 0.00000 0.00000 0.00000 1.92369 A33 1.89949 0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89706 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89485 -0.00000 0.00000 -0.00000 -0.00000 1.89485 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A38 2.17768 -0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04553 -0.00000 0.00000 -0.00000 -0.00000 2.04553 A41 2.15578 -0.00000 0.00000 -0.00000 -0.00000 2.15577 A42 2.13192 -0.00000 0.00000 -0.00000 -0.00000 2.13191 A43 2.05488 -0.00000 0.00000 -0.00000 -0.00000 2.05488 A44 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637 A45 2.00160 0.00000 0.00000 0.00000 0.00000 2.00160 A46 2.07282 -0.00000 0.00000 0.00000 0.00000 2.07282 A47 2.20865 0.00000 0.00000 -0.00000 -0.00000 2.20865 A48 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 A49 2.11211 -0.00000 0.00000 -0.00000 -0.00000 2.11211 A50 2.12194 0.00000 0.00000 0.00000 0.00000 2.12194 A51 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12321 -0.00000 0.00000 0.00000 0.00000 2.12322 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 1.92807 -0.00000 0.00000 -0.00000 -0.00000 1.92807 A55 2.14072 0.00000 0.00000 0.00000 0.00000 2.14073 A56 2.21437 -0.00000 0.00000 -0.00000 -0.00000 2.21437 A57 1.92199 0.00000 0.00000 -0.00000 -0.00000 1.92199 A58 2.11025 0.00000 0.00000 0.00000 0.00000 2.11025 A59 2.25088 -0.00000 0.00000 -0.00000 -0.00000 2.25088 A60 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08615 -0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A63 2.12607 -0.00000 0.00000 -0.00000 -0.00000 2.12607 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.07631 0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 0.00000 0.00000 0.00000 0.00000 2.00532 A67 2.12209 -0.00000 0.00000 0.00000 0.00000 2.12209 A68 2.15574 -0.00000 0.00000 -0.00000 -0.00000 2.15574 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 -0.00000 0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 -0.00000 0.00000 -0.00000 -0.00000 2.10427 A75 2.09013 0.00000 0.00000 0.00000 0.00000 2.09013 A76 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A77 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A78 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10278 -0.00000 0.00000 -0.00000 -0.00000 2.10278 A80 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A81 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A82 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A83 2.09586 -0.00000 0.00000 -0.00000 -0.00000 2.09586 A84 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12107 -0.00000 0.00000 -0.00000 -0.00000 -3.12107 D3 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D4 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12494 D5 -2.84355 -0.00000 0.00000 0.00001 0.00001 -2.84355 D6 -0.75946 0.00000 0.00000 0.00001 0.00001 -0.75946 D7 1.35325 -0.00000 0.00000 0.00000 0.00000 1.35325 D8 3.00371 0.00000 0.00000 0.00001 0.00001 3.00372 D9 0.01494 0.00000 0.00000 0.00000 0.00000 0.01494 D10 -1.01660 -0.00000 0.00000 -0.00000 -0.00000 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-0.00560 -0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 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 0.000025 0.000004 NO Predicted change in Energy=-1.397736D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664385 2.622773 2 9 0 -3.555854 -0.969135 1.768337 3 9 0 -6.961811 -0.892989 -1.449289 4 8 0 -0.770954 0.251592 -1.224663 5 7 0 -2.109165 1.983784 0.749140 6 7 0 1.548944 -1.080074 0.259551 7 7 0 -1.832918 2.689716 -0.368498 8 7 0 -3.694811 3.487539 0.625645 9 7 0 8.590532 0.979994 -1.725807 10 6 0 -1.492861 -0.226084 -0.115076 11 6 0 -0.877928 -1.596628 0.293746 12 6 0 -1.355132 0.789131 1.047528 13 6 0 -2.971501 -0.419451 -0.464913 14 6 0 -0.803467 -2.546283 -0.903090 15 6 0 0.481908 -1.425982 0.908982 16 6 0 -3.932428 -0.776910 0.480844 17 6 0 -3.422347 -0.231628 -1.772448 18 6 0 2.645811 -0.977205 1.082637 19 6 0 -5.275403 -0.941800 0.182406 20 6 0 -4.759810 -0.387374 -2.124196 21 6 0 -3.227285 2.461614 1.316807 22 6 0 2.399121 -1.256200 2.404363 23 6 0 -5.667103 -0.739848 -1.134732 24 6 0 3.931035 -0.573822 0.499593 25 6 0 -2.812042 3.580257 -0.395617 26 6 0 5.129832 -0.655484 1.223749 27 6 0 3.964123 -0.089717 -0.816937 28 6 0 6.329470 -0.255686 0.656724 29 6 0 5.158986 0.311302 -1.394557 30 6 0 6.349582 0.232045 -0.658457 31 6 0 7.584882 0.644220 -1.247514 32 1 0 -1.542631 -2.019848 1.054489 33 1 0 -0.300455 1.052196 1.158492 34 1 0 -1.726042 0.385129 1.988279 35 1 0 -0.126063 -2.143099 -1.657133 36 1 0 -1.792346 -2.676707 -1.350646 37 1 0 -0.432890 -3.524756 -0.586506 38 1 0 -0.969626 1.204761 -1.298563 39 1 0 -2.689632 0.037792 -2.525142 40 1 0 -5.988798 -1.215304 0.951090 41 1 0 -5.101275 -0.239685 -3.142958 42 1 0 -3.649761 2.040212 2.217957 43 1 0 3.081135 -1.233099 3.242843 44 1 0 -2.880754 4.322625 -1.178481 45 1 0 5.131369 -1.047047 2.236268 46 1 0 3.035142 -0.032081 -1.374367 47 1 0 7.254507 -0.322896 1.220353 48 1 0 5.179378 0.688117 -2.412228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443493 0.000000 3 F 8.753989 4.686091 0.000000 4 O 4.558924 4.266602 6.299780 0.000000 5 N 4.998836 3.442586 6.054509 2.947405 0.000000 6 N 2.562470 5.324257 8.682631 3.059110 4.796737 7 N 5.879784 4.574031 6.348970 2.793785 1.350469 8 N 7.090677 4.602934 5.845311 4.737503 2.188791 9 N 9.348451 12.788387 15.667159 9.403145 11.027986 10 C 3.819708 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120810 6.367645 2.394353 3.813486 12 C 3.595585 2.907618 6.363841 2.406879 1.443882 13 C 4.992525 2.372978 4.137125 2.422793 2.827205 14 C 3.952139 4.147234 6.399759 2.816482 4.995620 15 C 1.750776 4.153399 7.826523 2.989374 4.285523 16 C 5.224042 1.355136 3.593891 3.736507 3.319292 17 C 6.226584 3.619240 3.615195 2.750174 3.604290 18 C 2.538183 6.239463 9.936002 4.302076 5.611459 19 C 6.539889 2.339395 2.347080 4.867657 4.348021 20 C 7.383138 4.115795 2.357955 4.138648 4.572129 21 C 5.877051 3.475900 5.731608 4.168552 1.341924 22 C 1.713894 5.995720 10.129639 5.049023 5.793263 23 C 7.492606 3.596909 1.341144 4.996330 4.860665 24 C 3.977811 7.603913 11.070415 5.075733 6.564117 25 C 7.021217 5.092438 6.191990 3.991662 2.086440 26 C 4.708228 8.708392 12.385853 6.452657 7.719719 27 C 4.964738 8.000443 10.973657 4.764839 6.605818 28 C 6.082118 9.973180 13.472178 7.362945 8.731227 29 C 6.284174 9.359052 12.180601 5.932674 7.760068 30 C 6.762409 10.268877 13.382238 7.143039 8.752161 31 C 8.187732 11.653938 14.629081 8.365087 9.987773 32 H 2.799489 2.380471 6.075049 3.308997 4.055030 33 H 3.259624 3.880118 7.413362 2.557687 2.075297 34 H 3.275453 2.287055 6.392475 3.354552 2.058627 35 H 4.394586 4.987534 6.952224 2.517431 5.172427 36 H 4.823998 3.969107 5.469438 3.103877 5.121489 37 H 3.893220 4.672193 7.092066 3.844780 5.910826 38 H 5.153865 4.562924 6.350555 0.976455 2.469517 39 H 6.420449 4.494241 4.502813 2.327720 3.852888 40 H 6.956525 2.578315 2.610069 5.840512 5.032544 41 H 8.336568 5.200119 2.599406 4.761606 5.389338 42 H 5.765105 3.044199 5.746481 4.830976 2.129330 43 H 2.451460 6.803931 11.090200 6.082886 6.595916 44 H 7.966708 6.094441 6.628046 4.585487 3.127499 45 H 4.442547 8.700165 12.643261 6.964332 7.988918 46 H 4.885518 7.361786 10.034233 3.819587 5.919197 47 H 6.788877 10.843515 14.476038 8.409290 9.655111 48 H 7.107344 9.824861 12.281515 6.083364 8.049588 6 7 8 9 10 6 N 0.000000 7 N 5.103211 0.000000 8 N 6.963770 2.256432 0.000000 9 N 7.600624 10.649589 12.757224 0.000000 10 C 3.181545 2.946482 4.380439 10.282212 0.000000 11 C 2.481472 4.441094 5.821833 10.018448 1.556813 12 C 3.542386 2.417774 3.596316 10.326860 1.549606 13 C 4.625548 3.312490 4.120323 11.714474 1.531716 14 C 3.005884 5.362951 6.863229 10.067705 2.545497 15 C 1.296140 4.891763 6.455071 8.858929 2.527481 16 C 5.494208 4.140872 4.273518 12.836687 2.570995 17 C 5.437152 3.609933 4.433654 12.073916 2.543586 18 C 1.375197 5.967505 7.768286 6.859861 4.373477 19 C 6.826184 5.034094 4.723745 14.127940 3.861135 20 C 6.779562 4.595395 4.869373 13.426095 3.838689 21 C 6.039347 2.199214 1.322424 12.292823 3.504602 22 C 2.313879 6.416320 7.924828 7.771257 4.749340 23 C 7.357385 5.200961 4.985947 14.373148 4.327580 24 C 2.447093 6.680376 8.640837 5.392371 5.469679 25 C 6.416084 1.323813 1.353091 11.770703 4.038214 26 C 3.732654 7.887047 9.767123 4.832300 6.770295 27 C 2.823602 6.444536 8.575376 4.834664 5.503625 28 C 4.867318 8.737909 10.700416 3.509382 7.860370 29 C 4.207661 7.456298 9.620781 3.511749 6.795067 30 C 5.060684 8.548540 10.636588 2.592396 7.874584 31 C 6.455771 9.677380 11.782388 1.163117 9.189411 32 H 3.327603 4.928403 5.928499 10.927492 2.141950 33 H 2.962254 2.713229 4.211469 9.347408 2.162824 34 H 3.982569 3.298021 3.918900 10.980892 2.202738 35 H 2.758505 5.284888 7.046355 9.259452 2.814431 36 H 4.038092 5.455709 6.747076 11.014370 2.760775 37 H 3.258826 6.373953 7.828264 10.149528 3.496716 38 H 3.740507 1.953302 4.042312 9.572339 1.929180 39 H 5.193233 3.523886 4.778974 11.347633 2.703758 40 H 7.570606 5.853361 5.242616 14.984725 4.725327 41 H 7.517230 5.192415 5.483859 13.818882 4.710510 42 H 6.371662 3.226844 2.152265 12.903570 3.902737 43 H 3.357239 7.251082 8.663002 7.742010 5.762911 44 H 7.132974 2.102480 2.148238 11.960900 4.873174 45 H 4.091731 8.321629 10.052762 5.636732 7.076950 46 H 2.444742 5.667272 7.853664 5.657752 4.703857 47 H 5.835230 9.704720 11.608646 3.487455 8.849248 48 H 4.841999 7.573344 9.788599 3.491753 7.115578 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529643 3.903106 3.068515 0.000000 15 C 1.502261 2.881083 3.850549 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851799 4.482293 17 C 3.550556 3.642471 1.395775 3.601658 4.884644 18 C 3.663709 4.373639 5.853221 4.278157 2.216762 19 C 4.447357 4.371851 2.449456 4.873488 5.823141 20 C 4.730512 4.799566 2.439733 4.669544 6.144467 21 C 4.799527 2.524810 3.397130 5.990148 5.388677 22 C 3.912754 4.485398 6.146257 4.781227 2.437355 23 C 5.070584 5.068839 2.795994 5.193441 6.515971 24 C 4.920836 5.486477 6.971306 5.317295 3.576346 25 C 5.569215 3.463472 4.003485 6.467332 6.133067 26 C 6.151734 6.646256 8.278821 6.580471 4.721858 27 C 5.191325 5.704655 6.952376 5.363959 4.109772 28 C 7.340059 7.765145 9.369789 7.652362 5.968854 29 C 6.552473 6.973223 8.216025 6.630096 5.495408 30 C 7.515826 7.910964 9.345828 7.677568 6.295675 31 C 8.889096 9.231038 10.638660 8.981221 7.706391 32 H 1.095297 2.815239 2.628978 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177582 2.610692 34 H 2.741915 1.088946 2.866474 4.219518 3.052875 35 H 2.160986 4.174180 3.533959 1.090877 2.732916 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709343 3.775492 3.728407 39 H 3.728234 3.887078 2.129099 3.586937 4.898418 40 H 5.167060 5.049547 3.426738 5.665435 6.474272 41 H 5.611496 5.714212 3.426394 5.367361 6.999818 42 H 4.961074 2.863639 3.702401 6.235244 5.549649 43 H 4.950102 5.346896 7.144501 5.831239 3.498585 44 H 6.419993 4.446146 4.796321 7.181424 6.979360 45 H 6.339328 6.845389 8.564272 6.879357 4.850028 46 H 4.532386 5.080795 6.087440 4.612833 3.698060 47 H 8.283567 8.682878 10.364395 8.624581 6.868905 48 H 7.016645 7.394589 8.453140 6.966582 6.129117 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608744 6.747587 0.000000 19 C 1.385581 2.785609 7.972283 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418202 4.103060 6.809814 4.130966 4.722908 22 C 6.634617 7.237747 1.373191 7.995889 8.515456 23 C 2.370772 2.388284 8.606834 1.388908 1.387969 24 C 7.866107 7.703992 1.467808 9.219246 9.080188 25 C 4.583487 4.098610 7.262496 5.181819 4.745932 26 C 9.093470 9.071748 2.508740 10.461131 10.444407 27 C 8.031936 7.449368 2.476685 9.332394 8.826355 28 C 10.276631 10.049845 3.777743 11.634810 11.433415 29 C 9.346398 8.606791 3.756700 10.627020 9.970108 30 C 10.394024 9.846145 4.267507 11.714318 11.222775 31 C 11.732658 11.054490 5.696758 13.036374 12.418703 32 H 2.754104 3.837009 4.316357 3.981997 4.808249 33 H 4.122628 4.470439 3.578366 5.447832 5.721385 34 H 2.913904 4.171440 4.667894 4.197604 5.168458 35 H 4.574476 3.812152 4.068038 5.598457 4.977181 36 H 3.397578 2.968709 5.339139 4.182324 3.826914 37 H 4.575660 4.603043 4.330641 5.541915 5.561465 38 H 3.983906 2.881600 4.847935 5.033955 4.193096 39 H 3.353242 1.084438 6.520217 3.869965 2.151084 40 H 2.154525 3.869361 8.638893 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321692 4.597425 7.073046 3.959618 5.097026 43 H 7.551610 8.273534 2.218441 8.904092 9.539433 44 H 5.464855 4.624645 7.983969 5.941424 5.158422 45 H 9.236173 9.481602 2.741121 10.608031 10.829785 46 H 7.248697 6.472824 2.661148 8.503898 7.838989 47 H 11.220540 11.088751 4.656948 12.588050 12.471326 48 H 9.671669 8.674383 4.626699 10.894549 10.001355 21 22 23 24 25 21 C 0.000000 22 C 6.830912 0.000000 23 C 4.712973 8.823592 0.000000 24 C 7.818136 2.537824 9.737701 0.000000 25 C 2.087147 7.641166 5.230772 7.970374 0.000000 26 C 8.919998 3.035044 11.051848 1.402920 9.145338 27 C 7.923289 3.766523 9.658374 1.403105 7.717683 28 C 9.957460 4.416211 12.139254 2.424540 9.969409 29 C 9.072204 4.950325 10.880103 2.424688 8.673018 30 C 10.029409 5.215543 12.065328 2.799977 9.757816 31 C 11.259735 6.621172 13.324544 4.229256 10.837069 32 H 4.794828 4.235885 4.841731 5.688578 5.922448 33 H 3.252362 3.764120 6.105015 4.580785 3.887726 34 H 2.648849 4.459153 5.152741 5.927756 4.131731 35 H 6.298038 4.864041 5.739785 4.855321 6.446914 36 H 5.964621 5.803992 4.337256 6.372016 6.411042 37 H 6.875164 4.702333 5.954263 5.378797 7.495199 38 H 3.676529 5.578212 5.086712 5.514816 3.138915 39 H 4.574337 7.202072 3.376877 7.304541 4.135083 40 H 4.612963 8.512982 2.163377 9.950801 5.907859 41 H 5.540610 9.384136 2.145529 9.744868 5.232631 42 H 1.080805 6.891302 4.799888 8.200879 3.147107 43 H 7.560205 1.081076 9.794801 2.946591 8.434236 44 H 3.132076 8.475678 5.778779 8.555208 1.081067 45 H 9.111707 2.745393 11.316581 2.163512 9.562245 46 H 7.258025 4.022660 8.734267 2.146587 6.942370 47 H 10.845772 5.084065 13.141091 3.409975 10.917022 48 H 9.366055 5.891498 11.014410 3.410213 8.734643 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812628 6.127968 8.077157 7.506248 8.384047 33 H 5.692841 4.836622 6.776299 6.072272 6.942402 34 H 6.976416 6.361816 8.189930 7.671547 8.499667 35 H 6.175509 4.653164 7.112677 5.833076 6.969408 36 H 7.656983 6.333585 8.709464 7.566449 8.673578 37 H 6.515644 5.584471 7.613275 6.829156 7.753751 38 H 6.857548 5.123429 7.696289 6.194140 7.411257 39 H 8.699358 6.870712 9.568417 7.934346 9.231990 40 H 11.136053 10.171210 12.359096 11.493724 12.526815 41 H 11.131782 9.360252 12.045737 10.422738 11.726782 42 H 9.237774 8.468673 10.358265 9.676437 10.560781 43 H 2.933860 4.309154 4.265563 5.311132 5.296181 44 H 9.732510 8.151798 10.447829 8.987481 10.109519 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254323 3.315309 0.000000 34 H 9.860567 2.586410 1.779276 0.000000 35 H 8.209483 3.061822 4.262402 4.716026 0.000000 36 H 9.948447 2.505693 4.735634 4.530746 1.776280 37 H 9.061013 2.487798 4.900107 4.856847 1.774644 38 H 8.573006 4.032778 2.551115 3.470921 3.471071 39 H 10.371390 4.285237 4.506256 4.628187 3.475861 40 H 13.875752 4.519556 6.127138 4.669929 6.483463 41 H 12.857394 5.783726 6.574139 6.173507 5.530225 42 H 11.839573 4.719931 3.649177 2.548087 6.703198 43 H 6.631091 5.175624 4.582821 5.225088 5.926550 44 H 11.093465 6.855924 4.776514 5.183204 7.044360 45 H 4.584413 6.847278 5.922257 7.009758 6.633287 46 H 4.601479 5.550366 4.326343 5.843828 3.811767 47 H 2.671109 8.960848 7.679333 9.041088 8.128092 48 H 2.673002 8.033468 6.550661 8.193966 6.060830 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968045 4.812842 0.000000 39 H 3.090804 4.641438 2.413448 0.000000 40 H 5.004388 6.210145 6.009138 4.953679 0.000000 41 H 4.483355 6.254675 4.749604 2.504938 4.301250 42 H 6.199536 7.012999 4.499669 5.237225 4.204097 43 H 6.850909 5.680139 6.555624 8.257516 9.355007 44 H 7.085543 8.241593 3.658948 4.495533 6.698034 45 H 7.966151 6.713276 7.401879 9.220410 11.195451 46 H 5.504475 4.984651 4.192099 5.839709 9.393576 47 H 9.695154 8.521310 8.735848 10.632249 13.276070 48 H 7.813702 7.251145 6.270360 7.896644 11.817914 41 42 43 44 45 41 H 0.000000 42 H 6.003685 0.000000 43 H 10.426752 7.554464 0.000000 44 H 5.441007 4.163721 9.271370 0.000000 45 H 11.588568 9.308048 2.291564 10.231715 0.000000 46 H 8.329003 7.866837 4.771079 7.348446 4.296628 47 H 13.103845 11.201900 4.726095 11.404332 2.462558 48 H 10.348266 10.060839 6.330365 8.927346 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864657 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3647397673 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3103958761 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2031. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 1461 484. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000346 -0.000000841 -0.000000657 2 9 0.000000193 -0.000000243 0.000000213 3 9 -0.000000322 0.000000888 0.000000885 4 8 -0.000000162 0.000000438 0.000000269 5 7 0.000000363 -0.000000112 0.000001170 6 7 -0.000000100 -0.000000201 -0.000000587 7 7 0.000000247 0.000000375 0.000001298 8 7 0.000000548 0.000000266 0.000001942 9 7 -0.000000128 -0.000000104 -0.000001132 10 6 -0.000000066 0.000000043 0.000000087 11 6 -0.000000178 0.000000006 -0.000000259 12 6 0.000000189 -0.000000232 0.000000553 13 6 -0.000000221 0.000000314 0.000000334 14 6 -0.000000279 0.000000326 -0.000000620 15 6 0.000000082 -0.000000346 -0.000000463 16 6 0.000000095 0.000000122 0.000000372 17 6 -0.000000187 0.000000703 0.000000674 18 6 0.000000056 -0.000000557 -0.000000737 19 6 0.000000186 0.000000292 0.000000821 20 6 -0.000000240 0.000000977 0.000000617 21 6 0.000000260 -0.000000321 0.000000995 22 6 0.000000361 -0.000000861 -0.000000632 23 6 -0.000000383 0.000000728 0.000000623 24 6 0.000000141 -0.000000419 -0.000000716 25 6 -0.000000125 0.000000183 0.000001125 26 6 0.000000207 -0.000000736 -0.000000955 27 6 -0.000000115 -0.000000044 -0.000000757 28 6 0.000000132 -0.000000609 -0.000001138 29 6 -0.000000054 0.000000014 -0.000000720 30 6 0.000000015 -0.000000228 -0.000001036 31 6 -0.000000448 -0.000000297 -0.000000857 32 1 0.000000063 -0.000000185 -0.000000366 33 1 0.000000281 -0.000000347 0.000000359 34 1 0.000000414 -0.000000432 0.000000396 35 1 -0.000000427 0.000000455 -0.000000573 36 1 -0.000000368 0.000000514 -0.000000445 37 1 -0.000000339 0.000000201 -0.000000914 38 1 -0.000000125 0.000000355 0.000000501 39 1 -0.000000430 0.000000898 0.000000459 40 1 0.000000022 0.000000138 0.000000613 41 1 -0.000000546 0.000001256 0.000000744 42 1 0.000000598 -0.000000360 0.000001104 43 1 0.000000429 -0.000001169 -0.000000828 44 1 0.000000147 0.000000562 0.000001709 45 1 0.000000288 -0.000000978 -0.000001143 46 1 -0.000000231 0.000000146 -0.000000473 47 1 0.000000151 -0.000000862 -0.000001258 48 1 -0.000000344 0.000000284 -0.000000597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001942 RMS 0.000000595 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 0.000000055 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= 5.00D-11 DEPred=-1.40D-11 R=-3.58D+00 Trust test=-3.58D+00 RLast= 9.42D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-4.91128213D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002735 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 -0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59495 0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65149 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 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=-1.582482D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664393 2.622765 2 9 0 -3.555855 -0.969133 1.768334 3 9 0 -6.961810 -0.892982 -1.449292 4 8 0 -0.770954 0.251602 -1.224660 5 7 0 -2.109165 1.983783 0.749155 6 7 0 1.548945 -1.080075 0.259547 7 7 0 -1.832924 2.689722 -0.368480 8 7 0 -3.694822 3.487528 0.625666 9 7 0 8.590536 0.979981 -1.725810 10 6 0 -1.492861 -0.226080 -0.115076 11 6 0 -0.877928 -1.596626 0.293738 12 6 0 -1.355129 0.789130 1.047534 13 6 0 -2.971501 -0.419446 -0.464914 14 6 0 -0.803465 -2.546274 -0.903104 15 6 0 0.481908 -1.425984 0.908975 16 6 0 -3.932428 -0.776906 0.480842 17 6 0 -3.422345 -0.231621 -1.772449 18 6 0 2.645811 -0.977207 1.082634 19 6 0 -5.275402 -0.941795 0.182403 20 6 0 -4.759809 -0.387365 -2.124198 21 6 0 -3.227290 2.461602 1.316822 22 6 0 2.399119 -1.256206 2.404359 23 6 0 -5.667102 -0.739841 -1.134735 24 6 0 3.931036 -0.573824 0.499592 25 6 0 -2.812055 3.580254 -0.395598 26 6 0 5.129825 -0.655437 1.223767 27 6 0 3.964134 -0.089767 -0.816957 28 6 0 6.329464 -0.255642 0.656740 29 6 0 5.158997 0.311248 -1.394577 30 6 0 6.349585 0.232038 -0.658459 31 6 0 7.584886 0.644210 -1.247516 32 1 0 -1.542631 -2.019851 1.054478 33 1 0 -0.300452 1.052195 1.158493 34 1 0 -1.726033 0.385122 1.988284 35 1 0 -0.126060 -2.143086 -1.657143 36 1 0 -1.792344 -2.676696 -1.350661 37 1 0 -0.432889 -3.524749 -0.586524 38 1 0 -0.969630 1.204770 -1.298559 39 1 0 -2.689630 0.037800 -2.525142 40 1 0 -5.988799 -1.215299 0.951086 41 1 0 -5.101273 -0.239675 -3.142960 42 1 0 -3.649762 2.040193 2.217971 43 1 0 3.081132 -1.233112 3.242841 44 1 0 -2.880771 4.322625 -1.178458 45 1 0 5.131357 -1.046956 2.236302 46 1 0 3.035158 -0.032167 -1.374400 47 1 0 7.254495 -0.322814 1.220384 48 1 0 5.179395 0.688024 -2.412262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443494 0.000000 3 F 8.753987 4.686091 0.000000 4 O 4.558923 4.266601 6.299780 0.000000 5 N 4.998833 3.442578 6.054511 2.947406 0.000000 6 N 2.562469 5.324258 8.682631 3.059112 4.796739 7 N 5.879784 4.574023 6.348968 2.793788 1.350469 8 N 7.090674 4.602915 5.845300 4.737502 2.188791 9 N 9.348452 12.788389 15.667160 9.403147 11.027995 10 C 3.819707 2.890554 5.668712 1.407305 2.451575 11 C 2.841766 3.120813 6.367644 2.394352 3.813486 12 C 3.595582 2.907616 6.363843 2.406878 1.443882 13 C 4.992523 2.372978 4.137125 2.422793 2.827205 14 C 3.952139 4.147240 6.399758 2.816481 4.995620 15 C 1.750776 4.153400 7.826522 2.989375 4.285524 16 C 5.224041 1.355136 3.593891 3.736507 3.319289 17 C 6.226581 3.619239 3.615195 2.750173 3.604295 18 C 2.538183 6.239463 9.936001 4.302077 5.611459 19 C 6.539888 2.339395 2.347080 4.867656 4.348019 20 C 7.383136 4.115794 2.357955 4.138648 4.572134 21 C 5.877047 3.475882 5.731602 4.168551 1.341924 22 C 1.713894 5.995719 10.129637 5.049023 5.793259 23 C 7.492604 3.596909 1.341143 4.996330 4.860667 24 C 3.977812 7.603914 11.070415 5.075735 6.564119 25 C 7.021216 5.092422 6.191976 3.991662 2.086441 26 C 4.708228 8.708386 12.385851 6.452651 7.719697 27 C 4.964741 8.000452 10.973661 4.764852 6.605851 28 C 6.082118 9.973176 13.472177 7.362941 8.731210 29 C 6.284176 9.359061 12.180605 5.932685 7.760099 30 C 6.762410 10.268879 13.382239 7.143042 8.752168 31 C 8.187733 11.653940 14.629081 8.365089 9.987781 32 H 2.799489 2.380476 6.075047 3.308996 4.055029 33 H 3.259625 3.880118 7.413363 2.557683 2.075297 34 H 3.275445 2.287057 6.392483 3.354552 2.058628 35 H 4.394585 4.987540 6.952225 2.517432 5.172429 36 H 4.823998 3.969115 5.469437 3.103875 5.121490 37 H 3.893221 4.672199 7.092064 3.844780 5.910826 38 H 5.153867 4.562920 6.350551 0.976454 2.469520 39 H 6.420446 4.494240 4.502813 2.327720 3.852896 40 H 6.956524 2.578316 2.610068 5.840512 5.032540 41 H 8.336565 5.200119 2.599406 4.761606 5.389344 42 H 5.765096 3.044180 5.746476 4.830973 2.129329 43 H 2.451459 6.803929 11.090198 6.082887 6.595913 44 H 7.966708 6.094426 6.628030 4.585487 3.127499 45 H 4.442547 8.700155 12.643259 6.964322 7.988876 46 H 4.885521 7.361802 10.034240 3.819612 5.919256 47 H 6.788877 10.843507 14.476035 8.409282 9.655080 48 H 7.107346 9.824874 12.281521 6.083381 8.049637 6 7 8 9 10 6 N 0.000000 7 N 5.103217 0.000000 8 N 6.963773 2.256432 0.000000 9 N 7.600623 10.649604 12.757243 0.000000 10 C 3.181546 2.946482 4.380436 10.282215 0.000000 11 C 2.481473 4.441095 5.821829 10.018447 1.556813 12 C 3.542386 2.417774 3.596315 10.326864 1.549607 13 C 4.625549 3.312488 4.120316 11.714476 1.531715 14 C 3.005883 5.362953 6.863224 10.067699 2.545497 15 C 1.296140 4.891766 6.455071 8.858929 2.527482 16 C 5.494209 4.140867 4.273503 12.836689 2.570995 17 C 5.437151 3.609936 4.433652 12.073917 2.543585 18 C 1.375198 5.967509 7.768288 6.859862 4.373478 19 C 6.826184 5.034088 4.723729 14.127942 3.861135 20 C 6.779562 4.595396 4.869368 13.426096 3.838689 21 C 6.039348 2.199213 1.322424 12.292836 3.504598 22 C 2.313879 6.416321 7.924826 7.771259 4.749339 23 C 7.357386 5.200959 4.985936 14.373149 4.327580 24 C 2.447094 6.680382 8.640843 5.392371 5.469680 25 C 6.416089 1.323813 1.353091 11.770725 4.038211 26 C 3.732658 7.887028 9.767102 4.832299 6.770289 27 C 2.823598 6.444577 8.575418 4.834664 5.503636 28 C 4.867321 8.737896 10.700401 3.509381 7.860365 29 C 4.207657 7.456338 9.620824 3.511748 6.795076 30 C 5.060684 8.548553 10.636602 2.592396 7.874586 31 C 6.455770 9.677394 11.782405 1.163117 9.189413 32 H 3.327603 4.928403 5.928493 10.927492 2.141949 33 H 2.962254 2.713229 4.211472 9.347411 2.162824 34 H 3.982565 3.298021 3.918900 10.980890 2.202740 35 H 2.758503 5.284891 7.046353 9.259445 2.814432 36 H 4.038091 5.455709 6.747069 11.014364 2.760775 37 H 3.258825 6.373954 7.828259 10.149521 3.496716 38 H 3.740513 1.953306 4.042313 9.572348 1.929180 39 H 5.193232 3.523894 4.778977 11.347633 2.703758 40 H 7.570608 5.853354 5.242596 14.984727 4.725327 41 H 7.517229 5.192419 5.483857 13.818882 4.710510 42 H 6.371660 3.226843 2.152265 12.903579 3.902733 43 H 3.357240 7.251083 8.663001 7.742015 5.762910 44 H 7.132981 2.102480 2.148239 11.960926 4.873171 45 H 4.091739 8.321590 10.052717 5.636730 7.076940 46 H 2.444733 5.667343 7.853734 5.657752 4.703876 47 H 5.835234 9.704692 11.608614 3.487455 8.849240 48 H 4.841994 7.573405 9.788665 3.491752 7.115592 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488144 0.000000 16 C 3.168110 3.068562 1.394853 3.851802 4.482294 17 C 3.550553 3.642474 1.395775 3.601654 4.884643 18 C 3.663710 4.373637 5.853221 4.278157 2.216762 19 C 4.447357 4.371852 2.449455 4.873490 5.823141 20 C 4.730510 4.799569 2.439733 4.669541 6.144466 21 C 4.799523 2.524810 3.397123 5.990143 5.388675 22 C 3.912754 4.485394 6.146255 4.781227 2.437355 23 C 5.070583 5.068842 2.795994 5.193440 6.515971 24 C 4.920836 5.486477 6.971306 5.317294 3.576347 25 C 5.569212 3.463472 4.003476 6.467329 6.133068 26 C 6.151738 6.646237 8.278817 6.580484 4.721861 27 C 5.191322 5.704677 6.952384 5.363939 4.109771 28 C 7.340062 7.765130 9.369786 7.652371 5.968856 29 C 6.552469 6.973243 8.216032 6.630078 5.495407 30 C 7.515825 7.910966 9.345830 7.677564 6.295675 31 C 8.889095 9.231041 10.638661 8.981215 7.706390 32 H 1.095297 2.815240 2.628976 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610693 34 H 2.741915 1.088946 2.866479 4.219519 3.052871 35 H 2.160986 4.174180 3.533961 1.090877 2.732916 36 H 2.169506 4.237268 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734627 38 H 3.223606 2.413610 2.709340 3.775491 3.728410 39 H 3.728230 3.887081 2.129099 3.586930 4.898416 40 H 5.167062 5.049548 3.426738 5.665440 6.474273 41 H 5.611493 5.714216 3.426394 5.367356 6.999815 42 H 4.961067 2.863638 3.702395 6.235238 5.549644 43 H 4.950101 5.346892 7.144499 5.831239 3.498585 44 H 6.419990 4.446146 4.796312 7.181420 6.979363 45 H 6.339337 6.845355 8.564265 6.879384 4.850034 46 H 4.532378 5.080838 6.087454 4.612795 3.698055 47 H 8.283572 8.682853 10.364389 8.624598 6.868908 48 H 7.016639 7.394621 8.453151 6.966553 6.129114 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608744 6.747586 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091655 2.427681 0.000000 21 C 3.418189 4.103058 6.809814 4.130954 4.722906 22 C 6.634616 7.237745 1.373191 7.995888 8.515454 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866108 7.703992 1.467808 9.219247 9.080188 25 C 4.583473 4.098605 7.262501 5.181804 4.745925 26 C 9.093466 9.071745 2.508741 10.461128 10.444404 27 C 8.031944 7.449373 2.476685 9.332400 8.826359 28 C 10.276628 10.049842 3.777743 11.634807 11.433413 29 C 9.346405 8.606796 3.756700 10.627026 9.970111 30 C 10.394025 9.846146 4.267508 11.714319 11.222775 31 C 11.732660 11.054491 5.696758 13.036375 12.418703 32 H 2.754105 3.837005 4.316358 3.981997 4.808245 33 H 4.122629 4.470439 3.578365 5.447832 5.721386 34 H 2.913910 4.171446 4.667887 4.197611 5.168466 35 H 4.574480 3.812150 4.068037 5.598460 4.977180 36 H 3.397582 2.968704 5.339139 4.182328 3.826910 37 H 4.575662 4.603038 4.330642 5.541916 5.561461 38 H 3.983902 2.881597 4.847940 5.033951 4.193093 39 H 3.353242 1.084438 6.520217 3.869964 2.151083 40 H 2.154526 3.869361 8.638894 1.083796 3.413687 41 H 3.845355 2.167294 8.855332 3.403135 1.084567 42 H 3.321681 4.597424 7.073043 3.959607 5.097025 43 H 7.551608 8.273532 2.218442 8.904089 9.539431 44 H 5.464840 4.624639 7.983976 5.941407 5.158412 45 H 9.236166 9.481597 2.741122 10.608025 10.829781 46 H 7.248711 6.472833 2.661148 8.503909 7.838996 47 H 11.220533 11.088746 4.656949 12.588045 12.471323 48 H 9.671680 8.674391 4.626699 10.894558 10.001361 21 22 23 24 25 21 C 0.000000 22 C 6.830909 0.000000 23 C 4.712966 8.823591 0.000000 24 C 7.818139 2.537825 9.737702 0.000000 25 C 2.087147 7.641167 5.230759 7.970383 0.000000 26 C 8.919976 3.035042 11.051846 1.402920 9.145320 27 C 7.923324 3.766527 9.658379 1.403105 7.717729 28 C 9.957443 4.416210 12.139252 2.424540 9.969398 29 C 9.072239 4.950329 10.880108 2.424689 8.673064 30 C 10.029418 5.215545 12.065329 2.799978 9.757833 31 C 11.259746 6.621174 13.324545 4.229256 10.837089 32 H 4.794822 4.235886 4.841729 5.688579 5.922443 33 H 3.252365 3.764117 6.105017 4.580783 3.887728 34 H 2.648849 4.459143 5.152749 5.927750 4.131732 35 H 6.298035 4.864041 5.739787 4.855319 6.446913 36 H 5.964615 5.803992 4.337256 6.372015 6.411035 37 H 6.875158 4.702334 5.954262 5.378797 7.495195 38 H 3.676529 5.578215 5.086708 5.514823 3.138915 39 H 4.574339 7.202070 3.376877 7.304541 4.135084 40 H 4.612949 8.512981 2.163377 9.950802 5.907842 41 H 5.540610 9.384134 2.145529 9.744867 5.232626 42 H 1.080804 6.891295 4.799884 8.200879 3.147107 43 H 7.560202 1.081076 9.794799 2.946593 8.434239 44 H 3.132076 8.475682 5.778765 8.555219 1.081067 45 H 9.111663 2.745387 11.316578 2.163513 9.562205 46 H 7.258086 4.022665 8.734276 2.146586 6.942445 47 H 10.845741 5.084063 13.141087 3.409975 10.916994 48 H 9.366109 5.891503 11.014417 3.410213 8.734713 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812632 6.127965 8.077160 7.506245 8.384047 33 H 5.692818 4.836649 6.776281 6.072294 6.942404 34 H 6.976392 6.361831 8.189910 7.671561 8.499665 35 H 6.175522 4.653141 7.112686 5.833055 6.969403 36 H 7.656996 6.333567 8.709473 7.566431 8.673574 37 H 6.515666 5.584444 7.613291 6.829130 7.753747 38 H 6.857540 5.123455 7.696283 6.194165 7.411265 39 H 8.699355 6.870717 9.568414 7.934350 9.231991 40 H 11.136050 10.171218 12.359094 11.493731 12.526817 41 H 11.131780 9.360254 12.045735 10.422740 11.726782 42 H 9.237750 8.468703 10.358246 9.676466 10.560787 43 H 2.933856 4.309163 4.265563 5.311140 5.296186 44 H 9.732494 8.151847 10.447819 8.987532 10.109539 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395079 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254325 3.315312 0.000000 34 H 9.860565 2.586412 1.779276 0.000000 35 H 8.209476 3.061822 4.262399 4.716026 0.000000 36 H 9.948441 2.505693 4.735633 4.530749 1.776280 37 H 9.061007 2.487797 4.900107 4.856846 1.774644 38 H 8.573014 4.032777 2.551114 3.470923 3.471072 39 H 10.371390 4.285232 4.506256 4.628193 3.475857 40 H 13.875754 4.519558 6.127140 4.669936 6.483468 41 H 12.857394 5.783722 6.574140 6.173514 5.530223 42 H 11.839581 4.719923 3.649180 2.548087 6.703194 43 H 6.631096 5.175623 4.582820 5.225077 5.926549 44 H 11.093488 6.855919 4.776516 5.183204 7.044359 45 H 4.584412 6.847288 5.922217 7.009719 6.633314 46 H 4.601479 5.550359 4.326394 5.843861 3.811722 47 H 2.671109 8.960853 7.679304 9.041058 8.128109 48 H 2.673002 8.033462 6.550698 8.193992 6.060796 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968041 4.812841 0.000000 39 H 3.090795 4.641431 2.413447 0.000000 40 H 5.004394 6.210148 6.009134 4.953679 0.000000 41 H 4.483349 6.254669 4.749601 2.504938 4.301250 42 H 6.199530 7.012991 4.499668 5.237227 4.204084 43 H 6.850909 5.680140 6.555628 8.257514 9.355005 44 H 7.085536 8.241590 3.658948 4.495533 6.698015 45 H 7.966177 6.713318 7.401862 9.220406 11.195445 46 H 5.504440 4.984599 4.192147 5.839718 9.393588 47 H 9.695170 8.521337 8.735836 10.632245 13.276065 48 H 7.813673 7.251105 6.270397 7.896651 11.817924 41 42 43 44 45 41 H 0.000000 42 H 6.003687 0.000000 43 H 10.426750 7.554457 0.000000 44 H 5.441000 4.163721 9.271375 0.000000 45 H 11.588566 9.308001 2.291549 10.231676 0.000000 46 H 8.329008 7.866890 4.771089 7.348526 4.296628 47 H 13.103842 11.201866 4.726091 11.404305 2.462557 48 H 10.348270 10.060887 6.330376 8.927423 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864661 0.0631279 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3649175637 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3105736476 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1350 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1332 231. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000246 -0.000000732 -0.000000497 2 9 0.000000271 -0.000000305 0.000000434 3 9 -0.000000247 0.000000911 0.000000884 4 8 -0.000000143 0.000000377 0.000000132 5 7 0.000000218 -0.000000058 0.000000607 6 7 0.000000060 -0.000000165 -0.000000439 7 7 -0.000000035 0.000000009 0.000000879 8 7 0.000000032 -0.000000106 0.000001202 9 7 -0.000000254 -0.000000142 -0.000001058 10 6 -0.000000005 0.000000230 0.000000363 11 6 0.000000095 -0.000000074 -0.000000384 12 6 0.000000302 -0.000000200 0.000000353 13 6 0.000000067 0.000000359 0.000000419 14 6 -0.000000372 0.000000273 -0.000000550 15 6 0.000000039 -0.000000334 -0.000000509 16 6 -0.000000057 0.000000119 0.000000538 17 6 -0.000000437 0.000000784 0.000000262 18 6 0.000000189 -0.000000451 -0.000000645 19 6 -0.000000311 0.000000329 0.000000305 20 6 -0.000000544 0.000000885 0.000000752 21 6 0.000000665 -0.000000017 0.000001536 22 6 0.000000295 -0.000000946 -0.000000858 23 6 0.000000026 0.000000720 0.000000841 24 6 -0.000000058 -0.000000441 -0.000000864 25 6 0.000000665 0.000000450 0.000001944 26 6 0.000000155 -0.000000724 -0.000001042 27 6 -0.000000136 -0.000000060 -0.000000570 28 6 0.000000051 -0.000000680 -0.000001063 29 6 -0.000000293 0.000000011 -0.000000697 30 6 -0.000000122 -0.000000295 -0.000000894 31 6 0.000000057 -0.000000124 -0.000001151 32 1 -0.000000007 -0.000000231 -0.000000247 33 1 0.000000249 -0.000000301 0.000000371 34 1 0.000000297 -0.000000517 0.000000430 35 1 -0.000000382 0.000000498 -0.000000593 36 1 -0.000000433 0.000000489 -0.000000487 37 1 -0.000000327 0.000000173 -0.000000951 38 1 -0.000000090 0.000000509 0.000000551 39 1 -0.000000354 0.000000913 0.000000463 40 1 0.000000156 0.000000142 0.000000663 41 1 -0.000000476 0.000001254 0.000000814 42 1 0.000000392 -0.000000426 0.000001322 43 1 0.000000473 -0.000001158 -0.000000865 44 1 0.000000085 0.000000504 0.000001755 45 1 0.000000309 -0.000001079 -0.000001080 46 1 -0.000000189 0.000000190 -0.000000498 47 1 0.000000211 -0.000000906 -0.000001231 48 1 -0.000000334 0.000000343 -0.000000647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001944 RMS 0.000000600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000066 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= -2.50D-11 DEPred=-1.58D-11 R= 1.58D+00 Trust test= 1.58D+00 RLast= 9.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-7.18579063D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664416D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002995 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 -0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 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0.00001 0.02596 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D104 -3.11844 0.00000 0.00000 0.00001 0.00001 -3.11844 D105 3.13140 -0.00000 0.00000 -0.00000 -0.00000 3.13140 D106 -0.00692 0.00000 0.00000 -0.00000 -0.00000 -0.00692 D107 -0.00746 -0.00000 0.00000 -0.00000 -0.00000 -0.00746 D108 3.13741 0.00000 0.00000 -0.00000 -0.00000 3.13740 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13922 D111 3.12324 -0.00000 0.00000 -0.00000 -0.00000 3.12324 D112 -0.01164 -0.00000 0.00000 -0.00000 -0.00000 -0.01164 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13818 D115 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00008 D117 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D118 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D119 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D120 -0.00560 -0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.057957D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664382 2.622774 2 9 0 -3.555854 -0.969138 1.768336 3 9 0 -6.961811 -0.892990 -1.449288 4 8 0 -0.770954 0.251591 -1.224663 5 7 0 -2.109164 1.983783 0.749138 6 7 0 1.548944 -1.080074 0.259552 7 7 0 -1.832917 2.689715 -0.368500 8 7 0 -3.694809 3.487541 0.625642 9 7 0 8.590531 0.979996 -1.725807 10 6 0 -1.492861 -0.226085 -0.115076 11 6 0 -0.877928 -1.596628 0.293746 12 6 0 -1.355132 0.789131 1.047528 13 6 0 -2.971501 -0.419452 -0.464913 14 6 0 -0.803467 -2.546284 -0.903089 15 6 0 0.481907 -1.425982 0.908982 16 6 0 -3.932428 -0.776912 0.480844 17 6 0 -3.422348 -0.231628 -1.772448 18 6 0 2.645810 -0.977205 1.082638 19 6 0 -5.275403 -0.941801 0.182407 20 6 0 -4.759811 -0.387373 -2.124195 21 6 0 -3.227284 2.461616 1.316805 22 6 0 2.399120 -1.256199 2.404364 23 6 0 -5.667104 -0.739849 -1.134731 24 6 0 3.931034 -0.573822 0.499593 25 6 0 -2.812038 3.580257 -0.395620 26 6 0 5.129832 -0.655488 1.223748 27 6 0 3.964122 -0.089712 -0.816935 28 6 0 6.329470 -0.255689 0.656723 29 6 0 5.158985 0.311307 -1.394555 30 6 0 6.349582 0.232046 -0.658456 31 6 0 7.584881 0.644222 -1.247513 32 1 0 -1.542631 -2.019848 1.054490 33 1 0 -0.300455 1.052195 1.158492 34 1 0 -1.726043 0.385129 1.988278 35 1 0 -0.126064 -2.143100 -1.657133 36 1 0 -1.792346 -2.676709 -1.350644 37 1 0 -0.432890 -3.524757 -0.586505 38 1 0 -0.969625 1.204760 -1.298563 39 1 0 -2.689633 0.037792 -2.525142 40 1 0 -5.988798 -1.215306 0.951091 41 1 0 -5.101277 -0.239684 -3.142957 42 1 0 -3.649760 2.040215 2.217956 43 1 0 3.081135 -1.233098 3.242843 44 1 0 -2.880750 4.322625 -1.178483 45 1 0 5.131370 -1.047055 2.236265 46 1 0 3.035140 -0.032074 -1.374365 47 1 0 7.254508 -0.322903 1.220350 48 1 0 5.179376 0.688126 -2.412225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443492 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558923 4.266602 6.299781 0.000000 5 N 4.998834 3.442589 6.054509 2.947404 0.000000 6 N 2.562469 5.324255 8.682631 3.059109 4.796736 7 N 5.879781 4.574034 6.348971 2.793784 1.350469 8 N 7.090676 4.602938 5.845313 4.737502 2.188791 9 N 9.348451 12.788386 15.667159 9.403143 11.027983 10 C 3.819707 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120808 6.367646 2.394353 3.813486 12 C 3.595583 2.907619 6.363840 2.406878 1.443882 13 C 4.992524 2.372978 4.137125 2.422793 2.827204 14 C 3.952140 4.147233 6.399759 2.816482 4.995619 15 C 1.750776 4.153397 7.826523 2.989373 4.285523 16 C 5.224041 1.355136 3.593891 3.736508 3.319293 17 C 6.226584 3.619240 3.615195 2.750175 3.604289 18 C 2.538183 6.239462 9.936002 4.302075 5.611458 19 C 6.539888 2.339395 2.347080 4.867657 4.348022 20 C 7.383138 4.115795 2.357955 4.138649 4.572128 21 C 5.877050 3.475905 5.731610 4.168552 1.341924 22 C 1.713894 5.995719 10.129639 5.049023 5.793262 23 C 7.492605 3.596909 1.341144 4.996331 4.860665 24 C 3.977811 7.603912 11.070415 5.075732 6.564116 25 C 7.021215 5.092442 6.191992 3.991662 2.086440 26 C 4.708228 8.708392 12.385853 6.452657 7.719720 27 C 4.964738 8.000441 10.973657 4.764837 6.605814 28 C 6.082118 9.973180 13.472178 7.362945 8.731227 29 C 6.284173 9.359051 12.180601 5.932672 7.760064 30 C 6.762409 10.268876 13.382238 7.143038 8.752159 31 C 8.187732 11.653937 14.629080 8.365086 9.987771 32 H 2.799489 2.380469 6.075049 3.308997 4.055030 33 H 3.259621 3.880118 7.413361 2.557687 2.075297 34 H 3.275452 2.287055 6.392473 3.354552 2.058627 35 H 4.394586 4.987533 6.952224 2.517431 5.172427 36 H 4.823998 3.969106 5.469438 3.103877 5.121489 37 H 3.893221 4.672191 7.092066 3.844781 5.910826 38 H 5.153863 4.562925 6.350557 0.976455 2.469516 39 H 6.420449 4.494241 4.502813 2.327721 3.852886 40 H 6.956523 2.578315 2.610069 5.840513 5.032545 41 H 8.336568 5.200119 2.599406 4.761607 5.389336 42 H 5.765104 3.044204 5.746481 4.830976 2.129330 43 H 2.451460 6.803930 11.090200 6.082886 6.595915 44 H 7.966706 6.094445 6.628049 4.585487 3.127499 45 H 4.442548 8.700165 12.643262 6.964332 7.988921 46 H 4.885518 7.361784 10.034233 3.819584 5.919190 47 H 6.788877 10.843515 14.476039 8.409290 9.655113 48 H 7.107343 9.824859 12.281514 6.083361 8.049582 6 7 8 9 10 6 N 0.000000 7 N 5.103209 0.000000 8 N 6.963768 2.256432 0.000000 9 N 7.600624 10.649586 12.757219 0.000000 10 C 3.181544 2.946481 4.380439 10.282212 0.000000 11 C 2.481472 4.441094 5.821833 10.018448 1.556813 12 C 3.542385 2.417774 3.596316 10.326859 1.549606 13 C 4.625548 3.312490 4.120325 11.714473 1.531716 14 C 3.005885 5.362951 6.863229 10.067706 2.545497 15 C 1.296140 4.891762 6.455071 8.858929 2.527481 16 C 5.494207 4.140873 4.273521 12.836686 2.570995 17 C 5.437152 3.609932 4.433654 12.073916 2.543586 18 C 1.375197 5.967504 7.768285 6.859861 4.373477 19 C 6.826183 5.034095 4.723749 14.127940 3.861135 20 C 6.779563 4.595394 4.869373 13.426095 3.838689 21 C 6.039346 2.199213 1.322424 12.292819 3.504603 22 C 2.313879 6.416319 7.924827 7.771257 4.749340 23 C 7.357385 5.200962 4.985948 14.373147 4.327580 24 C 2.447093 6.680373 8.640835 5.392371 5.469678 25 C 6.416082 1.323813 1.353091 11.770698 4.038214 26 C 3.732654 7.887047 9.767123 4.832299 6.770296 27 C 2.823602 6.444530 8.575371 4.834664 5.503624 28 C 4.867318 8.737909 10.700416 3.509382 7.860370 29 C 4.207661 7.456293 9.620775 3.511748 6.795066 30 C 5.060684 8.548537 10.636584 2.592396 7.874583 31 C 6.455771 9.677377 11.782384 1.163117 9.189410 32 H 3.327603 4.928403 5.928500 10.927492 2.141950 33 H 2.962253 2.713229 4.211469 9.347407 2.162824 34 H 3.982569 3.298021 3.918900 10.980892 2.202738 35 H 2.758506 5.284886 7.046355 9.259453 2.814431 36 H 4.038093 5.455709 6.747077 11.014371 2.760775 37 H 3.258827 6.373952 7.828265 10.149529 3.496716 38 H 3.740505 1.953300 4.042311 9.572336 1.929180 39 H 5.193234 3.523884 4.778973 11.347633 2.703759 40 H 7.570605 5.853363 5.242620 14.984724 4.725327 41 H 7.517231 5.192414 5.483858 13.818883 4.710510 42 H 6.371662 3.226844 2.152265 12.903567 3.902738 43 H 3.357239 7.251081 8.663001 7.742009 5.762911 44 H 7.132972 2.102480 2.148238 11.960894 4.873174 45 H 4.091731 8.321631 10.052765 5.636732 7.076951 46 H 2.444743 5.667263 7.853656 5.657752 4.703854 47 H 5.835229 9.704720 11.608647 3.487455 8.849249 48 H 4.841999 7.573336 9.788591 3.491752 7.115576 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522062 0.000000 14 C 1.529643 3.903106 3.068515 0.000000 15 C 1.502261 2.881082 3.850549 2.488145 0.000000 16 C 3.168108 3.068562 1.394853 3.851798 4.482293 17 C 3.550557 3.642471 1.395775 3.601660 4.884645 18 C 3.663709 4.373639 5.853221 4.278158 2.216762 19 C 4.447356 4.371851 2.449456 4.873487 5.823140 20 C 4.730513 4.799565 2.439733 4.669545 6.144468 21 C 4.799528 2.524810 3.397131 5.990149 5.388677 22 C 3.912754 4.485398 6.146257 4.781227 2.437355 23 C 5.070584 5.068839 2.795994 5.193441 6.515971 24 C 4.920836 5.486477 6.971305 5.317295 3.576346 25 C 5.569215 3.463472 4.003486 6.467333 6.133066 26 C 6.151734 6.646257 8.278822 6.580470 4.721858 27 C 5.191326 5.704652 6.952375 5.363961 4.109773 28 C 7.340058 7.765146 9.369789 7.652361 5.968853 29 C 6.552473 6.973221 8.216024 6.630098 5.495409 30 C 7.515826 7.910963 9.345828 7.677569 6.295675 31 C 8.889096 9.231037 10.638660 8.981221 7.706391 32 H 1.095297 2.815239 2.628978 2.157687 2.114854 33 H 2.845615 1.092639 3.454805 4.177582 2.610692 34 H 2.741915 1.088946 2.866473 4.219518 3.052875 35 H 2.160986 4.174180 3.533959 1.090877 2.732917 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734629 38 H 3.223606 2.413609 2.709344 3.775492 3.728406 39 H 3.728235 3.887077 2.129099 3.586939 4.898420 40 H 5.167059 5.049547 3.426737 5.665434 6.474271 41 H 5.611497 5.714212 3.426394 5.367362 6.999818 42 H 4.961075 2.863640 3.702402 6.235245 5.549650 43 H 4.950102 5.346895 7.144501 5.831239 3.498585 44 H 6.419993 4.446146 4.796322 7.181424 6.979359 45 H 6.339327 6.845391 8.564273 6.879355 4.850028 46 H 4.532387 5.080790 6.087438 4.612836 3.698061 47 H 8.283567 8.682879 10.364396 8.624580 6.868905 48 H 7.016645 7.394585 8.453138 6.966585 6.129118 16 17 18 19 20 16 C 0.000000 17 C 2.373783 0.000000 18 C 6.608743 6.747588 0.000000 19 C 1.385581 2.785609 7.972282 0.000000 20 C 2.760894 1.391686 8.091657 2.427681 0.000000 21 C 3.418205 4.103060 6.809813 4.130968 4.722908 22 C 6.634617 7.237748 1.373191 7.995889 8.515457 23 C 2.370772 2.388284 8.606834 1.388908 1.387969 24 C 7.866106 7.703992 1.467808 9.219246 9.080188 25 C 4.583490 4.098610 7.262494 5.181823 4.745934 26 C 9.093470 9.071749 2.508740 10.461131 10.444407 27 C 8.031935 7.449368 2.476685 9.332393 8.826355 28 C 10.276631 10.049846 3.777742 11.634810 11.433416 29 C 9.346397 8.606791 3.756700 10.627019 9.970108 30 C 10.394023 9.846145 4.267507 11.714317 11.222775 31 C 11.732657 11.054490 5.696758 13.036374 12.418703 32 H 2.754104 3.837010 4.316357 3.981997 4.808249 33 H 4.122628 4.470439 3.578365 5.447831 5.721385 34 H 2.913903 4.171439 4.667895 4.197603 5.168457 35 H 4.574475 3.812153 4.068039 5.598456 4.977182 36 H 3.397577 2.968711 5.339139 4.182324 3.826916 37 H 4.575659 4.603044 4.330641 5.541915 5.561467 38 H 3.983907 2.881602 4.847934 5.033957 4.193098 39 H 3.353243 1.084438 6.520218 3.869965 2.151084 40 H 2.154525 3.869361 8.638892 1.083796 3.413688 41 H 3.845355 2.167294 8.855334 3.403135 1.084567 42 H 3.321695 4.597424 7.073046 3.959620 5.097026 43 H 7.551610 8.273535 2.218441 8.904092 9.539434 44 H 5.464858 4.624645 7.983967 5.941428 5.158423 45 H 9.236174 9.481602 2.741120 10.608031 10.829785 46 H 7.248695 6.472823 2.661148 8.503897 7.838989 47 H 11.220540 11.088752 4.656948 12.588051 12.471327 48 H 9.671667 8.674382 4.626699 10.894548 10.001355 21 22 23 24 25 21 C 0.000000 22 C 6.830912 0.000000 23 C 4.712975 8.823592 0.000000 24 C 7.818135 2.537824 9.737701 0.000000 25 C 2.087147 7.641164 5.230774 7.970371 0.000000 26 C 8.919999 3.035044 11.051848 1.402920 9.145337 27 C 7.923285 3.766522 9.658374 1.403105 7.717677 28 C 9.957459 4.416211 12.139254 2.424540 9.969408 29 C 9.072199 4.950324 10.880103 2.424688 8.673011 30 C 10.029406 5.215542 12.065328 2.799977 9.757811 31 C 11.259732 6.621172 13.324544 4.229256 10.837065 32 H 4.794829 4.235885 4.841731 5.688578 5.922448 33 H 3.252361 3.764119 6.105015 4.580784 3.887726 34 H 2.648849 4.459154 5.152739 5.927756 4.131731 35 H 6.298038 4.864042 5.739786 4.855321 6.446914 36 H 5.964622 5.803992 4.337256 6.372017 6.411043 37 H 6.875165 4.702333 5.954264 5.378798 7.495200 38 H 3.676529 5.578211 5.086713 5.514814 3.138914 39 H 4.574335 7.202073 3.376877 7.304542 4.135082 40 H 4.612967 8.512981 2.163377 9.950800 5.907864 41 H 5.540609 9.384137 2.145529 9.744868 5.232631 42 H 1.080805 6.891303 4.799889 8.200878 3.147107 43 H 7.560204 1.081076 9.794801 2.946591 8.434234 44 H 3.132076 8.475677 5.778782 8.555205 1.081067 45 H 9.111710 2.745393 11.316582 2.163512 9.562247 46 H 7.258018 4.022660 8.734267 2.146587 6.942361 47 H 10.845773 5.084065 13.141092 3.409975 10.917022 48 H 9.366048 5.891498 11.014409 3.410213 8.734634 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812627 6.127968 8.077156 7.506249 8.384047 33 H 5.692842 4.836619 6.776300 6.072269 6.942401 34 H 6.976418 6.361814 8.189932 7.671546 8.499668 35 H 6.175508 4.653166 7.112676 5.833079 6.969409 36 H 7.656982 6.333587 8.709464 7.566451 8.673579 37 H 6.515643 5.584474 7.613274 6.829158 7.753752 38 H 6.857547 5.123425 7.696287 6.194137 7.411254 39 H 8.699359 6.870712 9.568418 7.934346 9.231991 40 H 11.136053 10.171209 12.359096 11.493723 12.526814 41 H 11.131783 9.360252 12.045738 10.422738 11.726783 42 H 9.237776 8.468669 10.358266 9.676433 10.560779 43 H 2.933860 4.309153 4.265563 5.311131 5.296181 44 H 9.732509 8.151791 10.447827 8.987474 10.109514 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254322 3.315308 0.000000 34 H 9.860567 2.586410 1.779276 0.000000 35 H 8.209484 3.061822 4.262402 4.716025 0.000000 36 H 9.948448 2.505692 4.735634 4.530745 1.776280 37 H 9.061014 2.487799 4.900107 4.856847 1.774644 38 H 8.573003 4.032778 2.551115 3.470921 3.471071 39 H 10.371390 4.285238 4.506256 4.628186 3.475863 40 H 13.875751 4.519555 6.127138 4.669928 6.483462 41 H 12.857395 5.783727 6.574139 6.173505 5.530227 42 H 11.839571 4.719932 3.649177 2.548088 6.703199 43 H 6.631090 5.175624 4.582820 5.225089 5.926550 44 H 11.093459 6.855924 4.776514 5.183204 7.044359 45 H 4.584413 6.847278 5.922260 7.009761 6.633285 46 H 4.601479 5.550367 4.326338 5.843825 3.811772 47 H 2.671109 8.960848 7.679335 9.041090 8.128091 48 H 2.673002 8.033469 6.550657 8.193964 6.060833 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968046 4.812842 0.000000 39 H 3.090807 4.641440 2.413449 0.000000 40 H 5.004387 6.210143 6.009140 4.953679 0.000000 41 H 4.483358 6.254677 4.749606 2.504938 4.301250 42 H 6.199538 7.013000 4.499669 5.237224 4.204100 43 H 6.850910 5.680139 6.555622 8.257517 9.355006 44 H 7.085544 8.241593 3.658948 4.495531 6.698039 45 H 7.966149 6.713272 7.401879 9.220411 11.195450 46 H 5.504479 4.984656 4.192093 5.839709 9.393574 47 H 9.695153 8.521307 8.735848 10.632250 13.276070 48 H 7.813704 7.251149 6.270356 7.896644 11.817912 41 42 43 44 45 41 H 0.000000 42 H 6.003684 0.000000 43 H 10.426753 7.554464 0.000000 44 H 5.441007 4.163721 9.271368 0.000000 45 H 11.588569 9.308051 2.291566 10.231716 0.000000 46 H 8.329004 7.866832 4.771078 7.348436 4.296628 47 H 13.103846 11.201902 4.726095 11.404331 2.462558 48 H 10.348266 10.060833 6.330364 8.927336 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864657 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3647878552 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3104439655 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1645. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1298 813. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1645. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1383 242. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000429 -0.000001032 -0.000000667 2 9 0.000000194 -0.000000241 0.000000255 3 9 -0.000000269 0.000000895 0.000000903 4 8 -0.000000254 0.000000387 0.000000281 5 7 0.000000412 -0.000000057 0.000001142 6 7 -0.000000001 -0.000000285 -0.000000691 7 7 0.000000292 0.000000519 0.000001417 8 7 0.000000706 0.000000413 0.000002098 9 7 -0.000000122 -0.000000106 -0.000001138 10 6 -0.000000001 0.000000041 0.000000040 11 6 -0.000000215 -0.000000013 -0.000000256 12 6 0.000000135 -0.000000185 0.000000573 13 6 -0.000000151 0.000000315 0.000000303 14 6 -0.000000249 0.000000343 -0.000000620 15 6 0.000000027 -0.000000188 -0.000000378 16 6 0.000000050 0.000000124 0.000000322 17 6 -0.000000184 0.000000705 0.000000686 18 6 0.000000041 -0.000000611 -0.000000735 19 6 0.000000229 0.000000296 0.000000845 20 6 -0.000000204 0.000000977 0.000000642 21 6 0.000000089 -0.000000422 0.000000956 22 6 0.000000304 -0.000000711 -0.000000627 23 6 -0.000000479 0.000000717 0.000000579 24 6 0.000000133 -0.000000443 -0.000000725 25 6 -0.000000240 -0.000000027 0.000000941 26 6 0.000000138 -0.000000743 -0.000000959 27 6 -0.000000121 -0.000000069 -0.000000709 28 6 0.000000156 -0.000000642 -0.000001065 29 6 -0.000000143 0.000000034 -0.000000766 30 6 -0.000000037 -0.000000251 -0.000001006 31 6 -0.000000325 -0.000000252 -0.000000905 32 1 0.000000083 -0.000000200 -0.000000378 33 1 0.000000296 -0.000000360 0.000000363 34 1 0.000000416 -0.000000414 0.000000401 35 1 -0.000000431 0.000000456 -0.000000572 36 1 -0.000000372 0.000000524 -0.000000440 37 1 -0.000000340 0.000000200 -0.000000903 38 1 -0.000000146 0.000000351 0.000000486 39 1 -0.000000414 0.000000905 0.000000466 40 1 0.000000011 0.000000137 0.000000610 41 1 -0.000000541 0.000001256 0.000000741 42 1 0.000000618 -0.000000365 0.000001100 43 1 0.000000406 -0.000001166 -0.000000820 44 1 0.000000163 0.000000572 0.000001708 45 1 0.000000295 -0.000000971 -0.000001159 46 1 -0.000000228 0.000000154 -0.000000464 47 1 0.000000171 -0.000000864 -0.000001271 48 1 -0.000000324 0.000000296 -0.000000605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002098 RMS 0.000000601 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 0.000000065 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= -1.27D-11 DEPred=-2.06D-11 R= 6.19D-01 Trust test= 6.19D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-8.60193966D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664432D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002194 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 -0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 -0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59495 0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65149 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 -0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 0.00000 0.00000 -0.00000 -0.00000 1.86151 A3 2.09059 0.00000 0.00000 0.00000 0.00000 2.09060 A4 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 -0.00000 0.00000 -0.00000 -0.00000 2.26832 A6 1.95702 -0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 0.00000 0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 0.00000 0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 0.00000 0.00000 -0.00000 -0.00000 1.90030 A11 1.93689 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 -0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 0.00000 0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.94453 0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 -0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 -0.00000 0.00000 -0.00000 -0.00000 1.92505 A19 1.91038 0.00000 0.00000 -0.00000 -0.00000 1.91038 A20 1.88470 0.00000 0.00000 0.00000 0.00000 1.88471 A21 1.91835 0.00000 0.00000 0.00000 0.00000 1.91835 A22 1.90272 -0.00000 0.00000 0.00000 0.00000 1.90272 A23 1.88349 -0.00000 0.00000 0.00000 0.00000 1.88349 A24 1.89623 -0.00000 0.00000 -0.00000 -0.00000 1.89623 A25 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90749 0.00000 0.00000 -0.00000 -0.00000 1.90749 A27 2.14424 0.00000 0.00000 0.00000 0.00000 2.14424 A28 2.10457 -0.00000 0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 0.00000 0.00000 0.00000 0.00000 2.03435 A30 1.91942 0.00000 0.00000 0.00000 0.00000 1.91942 A31 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A32 1.92369 -0.00000 0.00000 -0.00000 -0.00000 1.92369 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12173 -0.00000 0.00000 0.00000 0.00000 2.12173 A38 2.17768 -0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04553 -0.00000 0.00000 0.00000 0.00000 2.04553 A41 2.15577 0.00000 0.00000 0.00000 0.00000 2.15577 A42 2.13191 0.00000 0.00000 0.00000 0.00000 2.13192 A43 2.05488 -0.00000 0.00000 0.00000 0.00000 2.05488 A44 2.09637 -0.00000 0.00000 -0.00000 -0.00000 2.09637 A45 2.00160 0.00000 0.00000 -0.00000 -0.00000 2.00160 A46 2.07282 0.00000 0.00000 -0.00000 -0.00000 2.07282 A47 2.20865 -0.00000 0.00000 0.00000 0.00000 2.20865 A48 2.04913 -0.00000 0.00000 0.00000 0.00000 2.04913 A49 2.11211 0.00000 0.00000 0.00000 0.00000 2.11211 A50 2.12194 -0.00000 0.00000 -0.00000 -0.00000 2.12194 A51 2.06741 -0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12322 0.00000 0.00000 0.00000 0.00000 2.12322 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 1.92807 0.00000 0.00000 0.00000 0.00000 1.92807 A55 2.14073 -0.00000 0.00000 -0.00000 -0.00000 2.14072 A56 2.21437 0.00000 0.00000 0.00000 0.00000 2.21437 A57 1.92199 -0.00000 0.00000 0.00000 0.00000 1.92199 A58 2.11025 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.08999 A78 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A79 2.10278 0.00000 0.00000 0.00000 0.00000 2.10278 A80 2.08972 0.00000 0.00000 -0.00000 -0.00000 2.08972 A81 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A82 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A83 2.09586 0.00000 0.00000 0.00000 0.00000 2.09586 A84 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 A85 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D1 0.00526 0.00000 0.00000 0.00001 0.00001 0.00526 D2 -3.12107 0.00000 0.00000 0.00000 0.00000 -3.12107 D3 -0.00477 -0.00000 0.00000 -0.00001 -0.00001 -0.00478 D4 3.12494 -0.00000 0.00000 0.00000 0.00000 3.12494 D5 -2.84354 -0.00000 0.00000 -0.00001 -0.00001 -2.84355 D6 -0.75946 -0.00000 0.00000 -0.00001 -0.00001 -0.75946 D7 1.35326 -0.00000 0.00000 -0.00001 -0.00001 1.35325 D8 3.00372 -0.00000 0.00000 -0.00001 -0.00001 3.00371 D9 0.01494 -0.00000 0.00000 -0.00000 -0.00000 0.01494 D10 -1.01660 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00560 D121 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.729741D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748935 -1.664396 2.622767 2 9 0 -3.555856 -0.969131 1.768336 3 9 0 -6.961810 -0.892983 -1.449292 4 8 0 -0.770955 0.251599 -1.224661 5 7 0 -2.109165 1.983784 0.749151 6 7 0 1.548945 -1.080076 0.259548 7 7 0 -1.832922 2.689721 -0.368485 8 7 0 -3.694818 3.487532 0.625660 9 7 0 8.590534 0.979987 -1.725810 10 6 0 -1.492861 -0.226081 -0.115075 11 6 0 -0.877928 -1.596626 0.293741 12 6 0 -1.355130 0.789131 1.047533 13 6 0 -2.971501 -0.419447 -0.464913 14 6 0 -0.803466 -2.546276 -0.903100 15 6 0 0.481908 -1.425985 0.908978 16 6 0 -3.932428 -0.776906 0.480843 17 6 0 -3.422345 -0.231624 -1.772449 18 6 0 2.645811 -0.977208 1.082635 19 6 0 -5.275403 -0.941795 0.182404 20 6 0 -4.759808 -0.387368 -2.124197 21 6 0 -3.227289 2.461606 1.316817 22 6 0 2.399120 -1.256205 2.404360 23 6 0 -5.667102 -0.739843 -1.134735 24 6 0 3.931036 -0.573824 0.499592 25 6 0 -2.812052 3.580254 -0.395605 26 6 0 5.129827 -0.655451 1.223761 27 6 0 3.964130 -0.089753 -0.816951 28 6 0 6.329466 -0.255654 0.656735 29 6 0 5.158994 0.311264 -1.394571 30 6 0 6.349584 0.232041 -0.658458 31 6 0 7.584884 0.644214 -1.247515 32 1 0 -1.542631 -2.019851 1.054482 33 1 0 -0.300453 1.052196 1.158493 34 1 0 -1.726035 0.385125 1.988284 35 1 0 -0.126061 -2.143089 -1.657140 36 1 0 -1.792344 -2.676698 -1.350656 37 1 0 -0.432890 -3.524751 -0.586519 38 1 0 -0.969630 1.204767 -1.298561 39 1 0 -2.689629 0.037796 -2.525141 40 1 0 -5.988800 -1.215298 0.951087 41 1 0 -5.101272 -0.239679 -3.142960 42 1 0 -3.649762 2.040199 2.217967 43 1 0 3.081133 -1.233108 3.242841 44 1 0 -2.880767 4.322624 -1.178466 45 1 0 5.131361 -1.046983 2.236292 46 1 0 3.035153 -0.032143 -1.374390 47 1 0 7.254499 -0.322837 1.220374 48 1 0 5.179390 0.688052 -2.412252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443497 0.000000 3 F 8.753989 4.686091 0.000000 4 O 4.558925 4.266601 6.299779 0.000000 5 N 4.998838 3.442580 6.054511 2.947406 0.000000 6 N 2.562469 5.324260 8.682631 3.059113 4.796740 7 N 5.879788 4.574025 6.348969 2.793788 1.350469 8 N 7.090679 4.602919 5.845303 4.737502 2.188791 9 N 9.348452 12.788389 15.667159 9.403147 11.027991 10 C 3.819709 2.890555 5.668712 1.407305 2.451575 11 C 2.841766 3.120814 6.367645 2.394352 3.813486 12 C 3.595587 2.907617 6.363843 2.406878 1.443882 13 C 4.992525 2.372978 4.137125 2.422792 2.827206 14 C 3.952138 4.147241 6.399758 2.816480 4.995620 15 C 1.750776 4.153402 7.826523 2.989375 4.285525 16 C 5.224044 1.355136 3.593891 3.736507 3.319290 17 C 6.226582 3.619240 3.615195 2.750172 3.604294 18 C 2.538183 6.239465 9.936002 4.302077 5.611460 19 C 6.539890 2.339395 2.347080 4.867656 4.348019 20 C 7.383137 4.115795 2.357955 4.138647 4.572133 21 C 5.877053 3.475885 5.731603 4.168551 1.341924 22 C 1.713894 5.995721 10.129638 5.049024 5.793261 23 C 7.492606 3.596909 1.341143 4.996329 4.860667 24 C 3.977812 7.603915 11.070415 5.075735 6.564119 25 C 7.021221 5.092424 6.191978 3.991661 2.086440 26 C 4.708228 8.708389 12.385852 6.452654 7.719703 27 C 4.964740 8.000450 10.973659 4.764848 6.605842 28 C 6.082118 9.973179 13.472177 7.362943 8.731215 29 C 6.284175 9.359059 12.180603 5.932682 7.760090 30 C 6.762410 10.268879 13.382238 7.143041 8.752165 31 C 8.187733 11.653940 14.629080 8.365089 9.987778 32 H 2.799489 2.380477 6.075048 3.308996 4.055031 33 H 3.259629 3.880119 7.413363 2.557685 2.075297 34 H 3.275451 2.287057 6.392482 3.354552 2.058627 35 H 4.394584 4.987540 6.952224 2.517431 5.172428 36 H 4.823997 3.969115 5.469437 3.103874 5.121490 37 H 3.893218 4.672200 7.092064 3.844780 5.910826 38 H 5.153869 4.562921 6.350550 0.976454 2.469519 39 H 6.420447 4.494241 4.502813 2.327719 3.852894 40 H 6.956527 2.578316 2.610068 5.840511 5.032541 41 H 8.336566 5.200119 2.599406 4.761604 5.389343 42 H 5.765103 3.044183 5.746477 4.830974 2.129329 43 H 2.451459 6.803931 11.090199 6.082887 6.595914 44 H 7.966713 6.094429 6.628033 4.585487 3.127499 45 H 4.442547 8.700159 12.643260 6.964326 7.988889 46 H 4.885520 7.361798 10.034237 3.819605 5.919239 47 H 6.788877 10.843511 14.476036 8.409285 9.655089 48 H 7.107345 9.824871 12.281518 6.083376 8.049622 6 7 8 9 10 6 N 0.000000 7 N 5.103217 0.000000 8 N 6.963773 2.256432 0.000000 9 N 7.600623 10.649598 12.757236 0.000000 10 C 3.181546 2.946483 4.380437 10.282214 0.000000 11 C 2.481472 4.441096 5.821830 10.018447 1.556813 12 C 3.542387 2.417774 3.596316 10.326862 1.549607 13 C 4.625549 3.312490 4.120318 11.714475 1.531715 14 C 3.005882 5.362953 6.863226 10.067701 2.545497 15 C 1.296140 4.891767 6.455072 8.858929 2.527482 16 C 5.494210 4.140869 4.273507 12.836688 2.570995 17 C 5.437151 3.609936 4.433654 12.073915 2.543585 18 C 1.375198 5.967509 7.768289 6.859861 4.373478 19 C 6.826185 5.034090 4.723733 14.127941 3.861135 20 C 6.779562 4.595397 4.869371 13.426094 3.838688 21 C 6.039349 2.199213 1.322424 12.292831 3.504599 22 C 2.313879 6.416321 7.924828 7.771259 4.749340 23 C 7.357386 5.200960 4.985939 14.373148 4.327580 24 C 2.447093 6.680381 8.640842 5.392371 5.469680 25 C 6.416089 1.323813 1.353091 11.770718 4.038211 26 C 3.732657 7.887034 9.767108 4.832299 6.770291 27 C 2.823599 6.444565 8.575406 4.834664 5.503633 28 C 4.867320 8.737899 10.700406 3.509381 7.860367 29 C 4.207658 7.456326 9.620811 3.511748 6.795073 30 C 5.060684 8.548548 10.636597 2.592396 7.874585 31 C 6.455771 9.677389 11.782399 1.163117 9.189412 32 H 3.327603 4.928404 5.928496 10.927492 2.141950 33 H 2.962256 2.713229 4.211472 9.347409 2.162824 34 H 3.982567 3.298021 3.918900 10.980890 2.202740 35 H 2.758503 5.284890 7.046353 9.259447 2.814432 36 H 4.038091 5.455709 6.747071 11.014365 2.760774 37 H 3.258824 6.373954 7.828261 10.149523 3.496716 38 H 3.740513 1.953305 4.042312 9.572346 1.929180 39 H 5.193231 3.523893 4.778978 11.347631 2.703758 40 H 7.570609 5.853356 5.242601 14.984726 4.725327 41 H 7.517228 5.192419 5.483859 13.818880 4.710510 42 H 6.371662 3.226844 2.152265 12.903576 3.902734 43 H 3.357240 7.251083 8.663002 7.742014 5.762910 44 H 7.132980 2.102480 2.148239 11.960918 4.873172 45 H 4.091737 8.321601 10.052731 5.636731 7.076943 46 H 2.444736 5.667322 7.853714 5.657752 4.703870 47 H 5.835232 9.704699 11.608624 3.487455 8.849242 48 H 4.841996 7.573386 9.788645 3.491752 7.115588 11 12 13 14 15 11 C 0.000000 12 C 2.547109 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529642 3.903106 3.068515 0.000000 15 C 1.502261 2.881084 3.850549 2.488144 0.000000 16 C 3.168110 3.068562 1.394853 3.851802 4.482295 17 C 3.550553 3.642473 1.395775 3.601654 4.884643 18 C 3.663710 4.373639 5.853221 4.278157 2.216762 19 C 4.447357 4.371852 2.449455 4.873490 5.823141 20 C 4.730510 4.799568 2.439733 4.669540 6.144466 21 C 4.799524 2.524810 3.397124 5.990144 5.388676 22 C 3.912754 4.485396 6.146256 4.781227 2.437355 23 C 5.070583 5.068842 2.795994 5.193440 6.515971 24 C 4.920836 5.486477 6.971306 5.317294 3.576347 25 C 5.569212 3.463472 4.003478 6.467329 6.133069 26 C 6.151737 6.646243 8.278818 6.580480 4.721860 27 C 5.191323 5.704671 6.952381 5.363944 4.109771 28 C 7.340061 7.765135 9.369787 7.652369 5.968855 29 C 6.552470 6.973237 8.216030 6.630083 5.495407 30 C 7.515825 7.910965 9.345829 7.677565 6.295675 31 C 8.889095 9.231040 10.638661 8.981217 7.706390 32 H 1.095297 2.815241 2.628977 2.157687 2.114854 33 H 2.845617 1.092639 3.454805 4.177582 2.610694 34 H 2.741916 1.088946 2.866478 4.219520 3.052873 35 H 2.160986 4.174180 3.533960 1.090877 2.732916 36 H 2.169506 4.237268 2.696319 1.093251 3.441287 37 H 2.165775 4.704278 4.012760 1.093144 2.734627 38 H 3.223606 2.413611 2.709340 3.775490 3.728410 39 H 3.728230 3.887080 2.129099 3.586930 4.898416 40 H 5.167062 5.049548 3.426738 5.665439 6.474274 41 H 5.611493 5.714215 3.426394 5.367355 6.999815 42 H 4.961069 2.863638 3.702397 6.235239 5.549647 43 H 4.950101 5.346893 7.144499 5.831239 3.498585 44 H 6.419991 4.446146 4.796314 7.181420 6.979363 45 H 6.339334 6.845365 8.564267 6.879376 4.850033 46 H 4.532380 5.080825 6.087449 4.612805 3.698057 47 H 8.283571 8.682860 10.364391 8.624593 6.868907 48 H 7.016641 7.394611 8.453147 6.966561 6.129115 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608745 6.747586 0.000000 19 C 1.385581 2.785608 7.972283 0.000000 20 C 2.760894 1.391686 8.091655 2.427681 0.000000 21 C 3.418191 4.103059 6.809816 4.130956 4.722907 22 C 6.634617 7.237745 1.373191 7.995889 8.515454 23 C 2.370772 2.388284 8.606835 1.388909 1.387969 24 C 7.866108 7.703991 1.467808 9.219247 9.080187 25 C 4.583476 4.098606 7.262501 5.181806 4.745926 26 C 9.093468 9.071745 2.508741 10.461129 10.444404 27 C 8.031942 7.449371 2.476685 9.332398 8.826357 28 C 10.276629 10.049842 3.777743 11.634808 11.433413 29 C 9.346403 8.606793 3.756700 10.627024 9.970109 30 C 10.394025 9.846144 4.267508 11.714318 11.222774 31 C 11.732659 11.054490 5.696758 13.036375 12.418702 32 H 2.754106 3.837006 4.316358 3.981998 4.808246 33 H 4.122629 4.470439 3.578366 5.447832 5.721386 34 H 2.913909 4.171445 4.667890 4.197610 5.168464 35 H 4.574479 3.812149 4.068037 5.598459 4.977178 36 H 3.397581 2.968703 5.339138 4.182327 3.826910 37 H 4.575662 4.603038 4.330641 5.541917 5.561461 38 H 3.983902 2.881596 4.847940 5.033951 4.193092 39 H 3.353242 1.084438 6.520216 3.869964 2.151084 40 H 2.154526 3.869361 8.638895 1.083796 3.413688 41 H 3.845355 2.167294 8.855332 3.403135 1.084567 42 H 3.321683 4.597424 7.073045 3.959609 5.097026 43 H 7.551609 8.273532 2.218441 8.904091 9.539431 44 H 5.464843 4.624640 7.983976 5.941410 5.158414 45 H 9.236169 9.481598 2.741122 10.608027 10.829782 46 H 7.248707 6.472830 2.661148 8.503906 7.838993 47 H 11.220536 11.088747 4.656949 12.588047 12.471323 48 H 9.671677 8.674387 4.626699 10.894555 10.001358 21 22 23 24 25 21 C 0.000000 22 C 6.830911 0.000000 23 C 4.712968 8.823591 0.000000 24 C 7.818139 2.537824 9.737702 0.000000 25 C 2.087147 7.641168 5.230761 7.970381 0.000000 26 C 8.919983 3.035042 11.051847 1.402920 9.145326 27 C 7.923314 3.766526 9.658377 1.403105 7.717716 28 C 9.957448 4.416210 12.139253 2.424540 9.969401 29 C 9.072229 4.950327 10.880106 2.424689 8.673050 30 C 10.029415 5.215544 12.065328 2.799978 9.757828 31 C 11.259742 6.621173 13.324544 4.229256 10.837083 32 H 4.794824 4.235886 4.841730 5.688578 5.922445 33 H 3.252364 3.764119 6.105016 4.580784 3.887728 34 H 2.648849 4.459147 5.152747 5.927752 4.131731 35 H 6.298035 4.864041 5.739786 4.855319 6.446912 36 H 5.964616 5.803992 4.337255 6.372015 6.411036 37 H 6.875160 4.702334 5.954262 5.378796 7.495196 38 H 3.676529 5.578215 5.086707 5.514822 3.138914 39 H 4.574339 7.202069 3.376877 7.304539 4.135084 40 H 4.612952 8.512983 2.163377 9.950803 5.907844 41 H 5.540610 9.384134 2.145529 9.744866 5.232626 42 H 1.080804 6.891298 4.799885 8.200880 3.147107 43 H 7.560203 1.081076 9.794800 2.946593 8.434239 44 H 3.132076 8.475682 5.778767 8.555217 1.081067 45 H 9.111677 2.745389 11.316579 2.163512 9.562218 46 H 7.258068 4.022664 8.734273 2.146586 6.942423 47 H 10.845750 5.084063 13.141088 3.409975 10.917003 48 H 9.366093 5.891502 11.014414 3.410213 8.734692 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812631 6.127965 8.077159 7.506246 8.384047 33 H 5.692825 4.836641 6.776286 6.072287 6.942403 34 H 6.976399 6.361827 8.189916 7.671557 8.499665 35 H 6.175518 4.653147 7.112683 5.833061 6.969404 36 H 7.656992 6.333572 8.709471 7.566436 8.673575 37 H 6.515659 5.584451 7.613286 6.829138 7.753748 38 H 6.857544 5.123449 7.696286 6.194159 7.411264 39 H 8.699354 6.870714 9.568413 7.934347 9.231989 40 H 11.136052 10.171216 12.359095 11.493729 12.526817 41 H 11.131779 9.360252 12.045734 10.422738 11.726780 42 H 9.237758 8.468694 10.358252 9.676457 10.560785 43 H 2.933857 4.309160 4.265563 5.311138 5.296185 44 H 9.732500 8.151833 10.447822 8.987517 10.109533 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395080 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254324 3.315312 0.000000 34 H 9.860565 2.586413 1.779276 0.000000 35 H 8.209478 3.061822 4.262400 4.716026 0.000000 36 H 9.948443 2.505692 4.735633 4.530748 1.776280 37 H 9.061009 2.487797 4.900107 4.856848 1.774644 38 H 8.573013 4.032778 2.551115 3.470923 3.471071 39 H 10.371388 4.285232 4.506255 4.628192 3.475855 40 H 13.875754 4.519559 6.127140 4.669935 6.483467 41 H 12.857392 5.783723 6.574139 6.173513 5.530222 42 H 11.839578 4.719926 3.649179 2.548087 6.703195 43 H 6.631094 5.175624 4.582821 5.225081 5.926549 44 H 11.093481 6.855921 4.776516 5.183204 7.044358 45 H 4.584412 6.847285 5.922229 7.009731 6.633306 46 H 4.601479 5.550361 4.326379 5.843852 3.811734 47 H 2.671109 8.960852 7.679312 9.041067 8.128104 48 H 2.673002 8.033464 6.550686 8.193984 6.060806 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968041 4.812841 0.000000 39 H 3.090795 4.641430 2.413445 0.000000 40 H 5.004393 6.210149 6.009134 4.953679 0.000000 41 H 4.483349 6.254669 4.749600 2.504938 4.301250 42 H 6.199531 7.012993 4.499668 5.237227 4.204086 43 H 6.850909 5.680140 6.555628 8.257513 9.355007 44 H 7.085537 8.241590 3.658948 4.495533 6.698018 45 H 7.966170 6.713306 7.401868 9.220406 11.195448 46 H 5.504450 4.984614 4.192134 5.839713 9.393584 47 H 9.695165 8.521329 8.735841 10.632245 13.276067 48 H 7.813681 7.251116 6.270387 7.896647 11.817921 41 42 43 44 45 41 H 0.000000 42 H 6.003687 0.000000 43 H 10.426750 7.554460 0.000000 44 H 5.441001 4.163721 9.271374 0.000000 45 H 11.588566 9.308015 2.291554 10.231688 0.000000 46 H 8.329005 7.866875 4.771086 7.348502 4.296628 47 H 13.103842 11.201877 4.726092 11.404313 2.462558 48 H 10.348267 10.060872 6.330373 8.927400 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864659 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3647497457 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3104058438 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1893. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 2338 1855. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1893. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 809 242. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000159 -0.000000396 -0.000000504 2 9 0.000000281 -0.000000294 0.000000318 3 9 -0.000000279 0.000000907 0.000000878 4 8 -0.000000006 0.000000442 0.000000182 5 7 0.000000244 -0.000000107 0.000000739 6 7 -0.000000054 0.000000029 -0.000000418 7 7 -0.000000106 -0.000000138 0.000000712 8 7 -0.000000071 -0.000000365 0.000001090 9 7 -0.000000238 -0.000000135 -0.000001064 10 6 -0.000000039 0.000000200 0.000000291 11 6 0.000000068 -0.000000040 -0.000000308 12 6 0.000000313 -0.000000283 0.000000393 13 6 -0.000000096 0.000000325 0.000000515 14 6 -0.000000370 0.000000262 -0.000000586 15 6 0.000000080 -0.000000644 -0.000000562 16 6 -0.000000004 0.000000134 0.000000515 17 6 -0.000000410 0.000000768 0.000000331 18 6 0.000000190 -0.000000358 -0.000000653 19 6 -0.000000192 0.000000322 0.000000415 20 6 -0.000000482 0.000000909 0.000000702 21 6 0.000000683 0.000000133 0.000001570 22 6 0.000000361 -0.000001194 -0.000000870 23 6 -0.000000070 0.000000706 0.000000821 24 6 -0.000000038 -0.000000404 -0.000000834 25 6 0.000000744 0.000000756 0.000002114 26 6 0.000000155 -0.000000736 -0.000001040 27 6 -0.000000123 -0.000000056 -0.000000583 28 6 0.000000084 -0.000000659 -0.000001078 29 6 -0.000000265 0.000000013 -0.000000720 30 6 -0.000000123 -0.000000298 -0.000000884 31 6 0.000000009 -0.000000147 -0.000001124 32 1 -0.000000013 -0.000000187 -0.000000270 33 1 0.000000260 -0.000000308 0.000000367 34 1 0.000000332 -0.000000506 0.000000405 35 1 -0.000000395 0.000000483 -0.000000590 36 1 -0.000000420 0.000000483 -0.000000493 37 1 -0.000000330 0.000000175 -0.000000942 38 1 -0.000000076 0.000000492 0.000000563 39 1 -0.000000393 0.000000898 0.000000454 40 1 0.000000127 0.000000142 0.000000644 41 1 -0.000000494 0.000001255 0.000000795 42 1 0.000000442 -0.000000421 0.000001277 43 1 0.000000486 -0.000001194 -0.000000849 44 1 0.000000098 0.000000487 0.000001740 45 1 0.000000303 -0.000001067 -0.000001085 46 1 -0.000000202 0.000000181 -0.000000496 47 1 0.000000201 -0.000000895 -0.000001243 48 1 -0.000000327 0.000000330 -0.000000636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002114 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000443 RMS 0.000000077 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= 4.55D-12 DEPred=-1.73D-11 R=-2.63D-01 Trust test=-2.63D-01 RLast= 8.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.45014258D-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= 2.19664418D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002103 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 -0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 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R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 -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 0.000021 0.000004 NO Predicted change in Energy=-2.484868D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748931 -1.664377 2.622774 2 9 0 -3.555851 -0.969138 1.768336 3 9 0 -6.961812 -0.892989 -1.449285 4 8 0 -0.770953 0.251591 -1.224664 5 7 0 -2.109163 1.983783 0.749138 6 7 0 1.548943 -1.080073 0.259551 7 7 0 -1.832917 2.689715 -0.368500 8 7 0 -3.694811 3.487537 0.625641 9 7 0 8.590532 0.979994 -1.725806 10 6 0 -1.492861 -0.226085 -0.115077 11 6 0 -0.877928 -1.596628 0.293745 12 6 0 -1.355131 0.789130 1.047527 13 6 0 -2.971501 -0.419451 -0.464914 14 6 0 -0.803467 -2.546284 -0.903091 15 6 0 0.481907 -1.425982 0.908981 16 6 0 -3.932427 -0.776912 0.480845 17 6 0 -3.422349 -0.231627 -1.772448 18 6 0 2.645810 -0.977204 1.082637 19 6 0 -5.275402 -0.941801 0.182408 20 6 0 -4.759812 -0.387373 -2.124194 21 6 0 -3.227284 2.461614 1.316805 22 6 0 2.399120 -1.256199 2.404363 23 6 0 -5.667104 -0.739848 -1.134730 24 6 0 3.931034 -0.573821 0.499593 25 6 0 -2.812039 3.580257 -0.395619 26 6 0 5.129831 -0.655486 1.223749 27 6 0 3.964123 -0.089713 -0.816936 28 6 0 6.329470 -0.255688 0.656724 29 6 0 5.158986 0.311306 -1.394555 30 6 0 6.349582 0.232046 -0.658456 31 6 0 7.584882 0.644220 -1.247512 32 1 0 -1.542632 -2.019848 1.054488 33 1 0 -0.300454 1.052195 1.158490 34 1 0 -1.726040 0.385128 1.988278 35 1 0 -0.126063 -2.143101 -1.657134 36 1 0 -1.792346 -2.676709 -1.350646 37 1 0 -0.432890 -3.524757 -0.586506 38 1 0 -0.969623 1.204761 -1.298563 39 1 0 -2.689635 0.037793 -2.525143 40 1 0 -5.988797 -1.215306 0.951092 41 1 0 -5.101279 -0.239683 -3.142955 42 1 0 -3.649760 2.040211 2.217955 43 1 0 3.081134 -1.233100 3.242843 44 1 0 -2.880751 4.322624 -1.178483 45 1 0 5.131368 -1.047051 2.236267 46 1 0 3.035141 -0.032075 -1.374366 47 1 0 7.254507 -0.322901 1.220352 48 1 0 5.179377 0.688122 -2.412226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443487 0.000000 3 F 8.753986 4.686091 0.000000 4 O 4.558921 4.266601 6.299782 0.000000 5 N 4.998829 3.442588 6.054510 2.947404 0.000000 6 N 2.562469 5.324253 8.682631 3.059108 4.796733 7 N 5.879777 4.574033 6.348971 2.793784 1.350469 8 N 7.090670 4.602935 5.845308 4.737501 2.188791 9 N 9.348451 12.788384 15.667161 9.403143 11.027983 10 C 3.819705 2.890554 5.668712 1.407305 2.451573 11 C 2.841766 3.120807 6.367645 2.394353 3.813485 12 C 3.595578 2.907618 6.363841 2.406878 1.443882 13 C 4.992522 2.372978 4.137125 2.422794 2.827204 14 C 3.952141 4.147232 6.399760 2.816482 4.995619 15 C 1.750776 4.153395 7.826522 2.989373 4.285521 16 C 5.224038 1.355136 3.593891 3.736508 3.319293 17 C 6.226582 3.619240 3.615195 2.750176 3.604289 18 C 2.538183 6.239459 9.936001 4.302074 5.611456 19 C 6.539885 2.339395 2.347080 4.867658 4.348022 20 C 7.383136 4.115795 2.357955 4.138651 4.572129 21 C 5.877044 3.475902 5.731607 4.168552 1.341924 22 C 1.713894 5.995717 10.129638 5.049023 5.793261 23 C 7.492603 3.596909 1.341144 4.996332 4.860665 24 C 3.977811 7.603909 11.070415 5.075731 6.564114 25 C 7.021210 5.092440 6.191992 3.991661 2.086440 26 C 4.708228 8.708389 12.385853 6.452656 7.719717 27 C 4.964738 8.000439 10.973658 4.764837 6.605814 28 C 6.082118 9.973177 13.472179 7.362944 8.731225 29 C 6.284173 9.359049 12.180602 5.932672 7.760064 30 C 6.762409 10.268874 13.382239 7.143038 8.752158 31 C 8.187732 11.653935 14.629082 8.365085 9.987770 32 H 2.799489 2.380467 6.075048 3.308997 4.055028 33 H 3.259616 3.880118 7.413362 2.557686 2.075297 34 H 3.275445 2.287055 6.392474 3.354552 2.058628 35 H 4.394587 4.987532 6.952225 2.517432 5.172427 36 H 4.823999 3.969106 5.469439 3.103878 5.121489 37 H 3.893224 4.672190 7.092067 3.844781 5.910825 38 H 5.153860 4.562925 6.350559 0.976455 2.469516 39 H 6.420449 4.494241 4.502813 2.327723 3.852887 40 H 6.956520 2.578315 2.610069 5.840513 5.032545 41 H 8.336567 5.200119 2.599406 4.761609 5.389337 42 H 5.765097 3.044201 5.746478 4.830975 2.129330 43 H 2.451460 6.803927 11.090199 6.082886 6.595914 44 H 7.966701 6.094444 6.628048 4.585487 3.127499 45 H 4.442548 8.700162 12.643261 6.964331 7.988918 46 H 4.885518 7.361782 10.034234 3.819585 5.919191 47 H 6.788878 10.843512 14.476039 8.409289 9.655110 48 H 7.107343 9.824858 12.281516 6.083362 8.049583 6 7 8 9 10 6 N 0.000000 7 N 5.103207 0.000000 8 N 6.963766 2.256432 0.000000 9 N 7.600624 10.649587 12.757222 0.000000 10 C 3.181543 2.946481 4.380437 10.282212 0.000000 11 C 2.481472 4.441093 5.821831 10.018448 1.556813 12 C 3.542382 2.417774 3.596316 10.326858 1.549606 13 C 4.625548 3.312489 4.120321 11.714474 1.531716 14 C 3.005885 5.362950 6.863227 10.067706 2.545497 15 C 1.296140 4.891761 6.455069 8.858929 2.527481 16 C 5.494206 4.140873 4.273517 12.836686 2.570995 17 C 5.437153 3.609931 4.433650 12.073918 2.543586 18 C 1.375197 5.967502 7.768283 6.859861 4.373477 19 C 6.826182 5.034095 4.723744 14.127940 3.861135 20 C 6.779563 4.595394 4.869368 13.426097 3.838689 21 C 6.039344 2.199213 1.322424 12.292820 3.504601 22 C 2.313879 6.416318 7.924826 7.771257 4.749340 23 C 7.357385 5.200962 4.985944 14.373149 4.327580 24 C 2.447093 6.680373 8.640834 5.392371 5.469678 25 C 6.416080 1.323813 1.353091 11.770700 4.038213 26 C 3.732654 7.887045 9.767122 4.832299 6.770295 27 C 2.823602 6.444531 8.575372 4.834664 5.503624 28 C 4.867318 8.737908 10.700416 3.509382 7.860370 29 C 4.207661 7.456294 9.620777 3.511748 6.795066 30 C 5.060684 8.548538 10.636585 2.592396 7.874583 31 C 6.455771 9.677378 11.782386 1.163117 9.189410 32 H 3.327603 4.928401 5.928496 10.927492 2.141949 33 H 2.962250 2.713229 4.211470 9.347406 2.162824 34 H 3.982565 3.298021 3.918900 10.980890 2.202738 35 H 2.758507 5.284887 7.046354 9.259453 2.814431 36 H 4.038093 5.455709 6.747074 11.014371 2.760775 37 H 3.258828 6.373952 7.828263 10.149529 3.496716 38 H 3.740503 1.953300 4.042311 9.572336 1.929180 39 H 5.193235 3.523884 4.778969 11.347636 2.703759 40 H 7.570604 5.853362 5.242616 14.984724 4.725327 41 H 7.517231 5.192414 5.483853 13.818886 4.710511 42 H 6.371659 3.226844 2.152265 12.903567 3.902736 43 H 3.357239 7.251081 8.663001 7.742010 5.762911 44 H 7.132970 2.102480 2.148238 11.960897 4.873174 45 H 4.091731 8.321628 10.052763 5.636732 7.076950 46 H 2.444743 5.667265 7.853658 5.657752 4.703855 47 H 5.835229 9.704719 11.608646 3.487455 8.849248 48 H 4.841999 7.573339 9.788594 3.491752 7.115577 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518801 2.522062 0.000000 14 C 1.529643 3.903105 3.068516 0.000000 15 C 1.502261 2.881081 3.850548 2.488145 0.000000 16 C 3.168107 3.068562 1.394853 3.851798 4.482291 17 C 3.550557 3.642471 1.395775 3.601661 4.884645 18 C 3.663709 4.373637 5.853220 4.278158 2.216762 19 C 4.447355 4.371851 2.449456 4.873487 5.823139 20 C 4.730513 4.799566 2.439733 4.669546 6.144468 21 C 4.799526 2.524810 3.397128 5.990147 5.388675 22 C 3.912754 4.485396 6.146256 4.781227 2.437355 23 C 5.070584 5.068839 2.795994 5.193442 6.515970 24 C 4.920836 5.486475 6.971305 5.317295 3.576346 25 C 5.569214 3.463472 4.003485 6.467333 6.133065 26 C 6.151734 6.646255 8.278821 6.580470 4.721858 27 C 5.191326 5.704651 6.952376 5.363961 4.109773 28 C 7.340059 7.765144 9.369789 7.652361 5.968854 29 C 6.552473 6.973220 8.216025 6.630098 5.495409 30 C 7.515826 7.910962 9.345828 7.677569 6.295675 31 C 8.889096 9.231037 10.638660 8.981221 7.706391 32 H 1.095297 2.815238 2.628977 2.157688 2.114854 33 H 2.845615 1.092639 3.454805 4.177581 2.610690 34 H 2.741914 1.088946 2.866473 4.219518 3.052873 35 H 2.160986 4.174180 3.533960 1.090877 2.732917 36 H 2.169506 4.237267 2.696320 1.093251 3.441288 37 H 2.165775 4.704277 4.012762 1.093144 2.734629 38 H 3.223606 2.413608 2.709345 3.775493 3.728405 39 H 3.728236 3.887078 2.129099 3.586940 4.898420 40 H 5.167058 5.049547 3.426738 5.665434 6.474269 41 H 5.611497 5.714212 3.426394 5.367364 6.999819 42 H 4.961072 2.863639 3.702399 6.235243 5.549647 43 H 4.950102 5.346894 7.144500 5.831239 3.498585 44 H 6.419992 4.446146 4.796321 7.181424 6.979359 45 H 6.339327 6.845388 8.564272 6.879356 4.850028 46 H 4.532387 5.080790 6.087439 4.612836 3.698061 47 H 8.283567 8.682877 10.364395 8.624580 6.868905 48 H 7.016645 7.394585 8.453139 6.966584 6.129118 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608742 6.747588 0.000000 19 C 1.385581 2.785609 7.972281 0.000000 20 C 2.760894 1.391686 8.091657 2.427681 0.000000 21 C 3.418202 4.103058 6.809811 4.130966 4.722906 22 C 6.634616 7.237748 1.373191 7.995887 8.515457 23 C 2.370772 2.388284 8.606834 1.388908 1.387969 24 C 7.866105 7.703993 1.467808 9.219245 9.080189 25 C 4.583489 4.098609 7.262493 5.181822 4.745933 26 C 9.093469 9.071749 2.508740 10.461130 10.444408 27 C 8.031934 7.449369 2.476685 9.332393 8.826357 28 C 10.276630 10.049847 3.777742 11.634809 11.433417 29 C 9.346396 8.606793 3.756700 10.627019 9.970110 30 C 10.394023 9.846146 4.267507 11.714317 11.222776 31 C 11.732657 11.054492 5.696758 13.036374 12.418705 32 H 2.754102 3.837009 4.316357 3.981995 4.808248 33 H 4.122628 4.470439 3.578363 5.447831 5.721386 34 H 2.913903 4.171440 4.667891 4.197604 5.168458 35 H 4.574476 3.812155 4.068039 5.598457 4.977184 36 H 3.397578 2.968712 5.339140 4.182325 3.826917 37 H 4.575658 4.603045 4.330642 5.541914 5.561468 38 H 3.983908 2.881604 4.847932 5.033958 4.193100 39 H 3.353242 1.084438 6.520220 3.869965 2.151084 40 H 2.154525 3.869361 8.638890 1.083796 3.413688 41 H 3.845355 2.167294 8.855335 3.403135 1.084567 42 H 3.321692 4.597422 7.073043 3.959616 5.097023 43 H 7.551608 8.273535 2.218441 8.904090 9.539433 44 H 5.464856 4.624644 7.983966 5.941426 5.158421 45 H 9.236172 9.481603 2.741120 10.608029 10.829786 46 H 7.248696 6.472825 2.661148 8.503897 7.838991 47 H 11.220539 11.088753 4.656948 12.588049 12.471328 48 H 9.671668 8.674384 4.626699 10.894548 10.001357 21 22 23 24 25 21 C 0.000000 22 C 6.830910 0.000000 23 C 4.712972 8.823591 0.000000 24 C 7.818133 2.537824 9.737701 0.000000 25 C 2.087147 7.641164 5.230773 7.970370 0.000000 26 C 8.919996 3.035044 11.051848 1.402920 9.145336 27 C 7.923285 3.766523 9.658375 1.403105 7.717678 28 C 9.957458 4.416211 12.139255 2.424540 9.969407 29 C 9.072200 4.950325 10.880104 2.424688 8.673013 30 C 10.029406 5.215543 12.065329 2.799977 9.757812 31 C 11.259732 6.621172 13.324545 4.229256 10.837066 32 H 4.794826 4.235886 4.841730 5.688578 5.922447 33 H 3.252362 3.764117 6.105015 4.580781 3.887726 34 H 2.648849 4.459151 5.152740 5.927753 4.131731 35 H 6.298037 4.864042 5.739787 4.855322 6.446914 36 H 5.964621 5.803992 4.337257 6.372017 6.411043 37 H 6.875163 4.702333 5.954264 5.378798 7.495199 38 H 3.676528 5.578210 5.086715 5.514813 3.138914 39 H 4.574334 7.202074 3.376877 7.304543 4.135082 40 H 4.612964 8.512979 2.163377 9.950799 5.907862 41 H 5.540607 9.384137 2.145529 9.744870 5.232630 42 H 1.080805 6.891300 4.799886 8.200876 3.147107 43 H 7.560203 1.081076 9.794801 2.946591 8.434234 44 H 3.132076 8.475676 5.778780 8.555205 1.081067 45 H 9.111707 2.745393 11.316581 2.163512 9.562244 46 H 7.258019 4.022660 8.734268 2.146587 6.942363 47 H 10.845771 5.084065 13.141092 3.409975 10.917021 48 H 9.366050 5.891498 11.014411 3.410213 8.734637 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812628 6.127968 8.077157 7.506249 8.384047 33 H 5.692840 4.836618 6.776298 6.072268 6.942399 34 H 6.976414 6.361812 8.189928 7.671545 8.499665 35 H 6.175509 4.653166 7.112677 5.833078 6.969409 36 H 7.656983 6.333587 8.709464 7.566450 8.673579 37 H 6.515644 5.584474 7.613274 6.829158 7.753752 38 H 6.857545 5.123425 7.696286 6.194137 7.411254 39 H 8.699360 6.870714 9.568419 7.934348 9.231993 40 H 11.136051 10.171209 12.359094 11.493723 12.526814 41 H 11.131784 9.360254 12.045739 10.422741 11.726785 42 H 9.237773 8.468669 10.358264 9.676433 10.560779 43 H 2.933860 4.309154 4.265563 5.311131 5.296181 44 H 9.732508 8.151793 10.447827 8.987476 10.109516 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254321 3.315308 0.000000 34 H 9.860565 2.586409 1.779276 0.000000 35 H 8.209484 3.061822 4.262401 4.716025 0.000000 36 H 9.948448 2.505693 4.735634 4.530746 1.776280 37 H 9.061014 2.487799 4.900106 4.856846 1.774644 38 H 8.573003 4.032777 2.551113 3.470921 3.471072 39 H 10.371393 4.285238 4.506256 4.628188 3.475865 40 H 13.875751 4.519553 6.127138 4.669929 6.483463 41 H 12.857397 5.783726 6.574139 6.173506 5.530229 42 H 11.839571 4.719929 3.649178 2.548088 6.703197 43 H 6.631091 5.175624 4.582820 5.225086 5.926550 44 H 11.093462 6.855922 4.776514 5.183204 7.044360 45 H 4.584413 6.847278 5.922257 7.009757 6.633286 46 H 4.601479 5.550367 4.326337 5.843824 3.811771 47 H 2.671109 8.960848 7.679332 9.041087 8.128092 48 H 2.673002 8.033469 6.550657 8.193963 6.060832 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968047 4.812842 0.000000 39 H 3.090808 4.641441 2.413452 0.000000 40 H 5.004388 6.210143 6.009141 4.953679 0.000000 41 H 4.483359 6.254678 4.749608 2.504938 4.301250 42 H 6.199536 7.012997 4.499668 5.237222 4.204096 43 H 6.850909 5.680139 6.555622 8.257518 9.355004 44 H 7.085544 8.241593 3.658948 4.495530 6.698037 45 H 7.966150 6.713274 7.401877 9.220412 11.195448 46 H 5.504478 4.984655 4.192094 5.839711 9.393574 47 H 9.695153 8.521309 8.735846 10.632252 13.276068 48 H 7.813704 7.251149 6.270356 7.896647 11.817913 41 42 43 44 45 41 H 0.000000 42 H 6.003681 0.000000 43 H 10.426753 7.554462 0.000000 44 H 5.441006 4.163721 9.271368 0.000000 45 H 11.588570 9.308047 2.291565 10.231715 0.000000 46 H 8.329006 7.866832 4.771078 7.348439 4.296628 47 H 13.103848 11.201900 4.726095 11.404331 2.462558 48 H 10.348269 10.060834 6.330365 8.927340 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864660 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3650955748 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3107516590 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2935. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3617 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2935. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 1332 231. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000528 -0.000001546 -0.000000678 2 9 0.000000148 -0.000000237 0.000000306 3 9 -0.000000307 0.000000893 0.000000890 4 8 -0.000000419 0.000000307 0.000000233 5 7 0.000000292 -0.000000096 0.000001168 6 7 0.000000098 -0.000000570 -0.000000654 7 7 0.000000539 0.000000718 0.000001587 8 7 0.000001055 0.000000674 0.000002243 9 7 -0.000000194 -0.000000129 -0.000001103 10 6 0.000000005 0.000000044 0.000000128 11 6 -0.000000206 -0.000000012 -0.000000275 12 6 0.000000159 -0.000000132 0.000000532 13 6 -0.000000066 0.000000345 0.000000181 14 6 -0.000000252 0.000000353 -0.000000573 15 6 0.000000010 0.000000273 -0.000000367 16 6 0.000000095 0.000000121 0.000000335 17 6 -0.000000133 0.000000714 0.000000727 18 6 0.000000033 -0.000000741 -0.000000801 19 6 0.000000159 0.000000298 0.000000806 20 6 -0.000000226 0.000000965 0.000000633 21 6 0.000000007 -0.000000489 0.000000782 22 6 0.000000235 -0.000000332 -0.000000609 23 6 -0.000000385 0.000000727 0.000000618 24 6 0.000000102 -0.000000511 -0.000000739 25 6 -0.000000687 -0.000000316 0.000000781 26 6 0.000000121 -0.000000714 -0.000000984 27 6 -0.000000164 -0.000000095 -0.000000664 28 6 0.000000114 -0.000000712 -0.000000934 29 6 -0.000000285 0.000000044 -0.000000808 30 6 -0.000000131 -0.000000294 -0.000000943 31 6 -0.000000005 -0.000000138 -0.000001064 32 1 0.000000113 -0.000000249 -0.000000382 33 1 0.000000274 -0.000000341 0.000000370 34 1 0.000000389 -0.000000393 0.000000389 35 1 -0.000000418 0.000000470 -0.000000578 36 1 -0.000000381 0.000000528 -0.000000438 37 1 -0.000000337 0.000000189 -0.000000917 38 1 -0.000000167 0.000000372 0.000000449 39 1 -0.000000383 0.000000924 0.000000462 40 1 0.000000024 0.000000136 0.000000622 41 1 -0.000000537 0.000001255 0.000000745 42 1 0.000000595 -0.000000374 0.000001114 43 1 0.000000404 -0.000001123 -0.000000806 44 1 0.000000185 0.000000557 0.000001735 45 1 0.000000303 -0.000000963 -0.000001138 46 1 -0.000000204 0.000000147 -0.000000473 47 1 0.000000203 -0.000000849 -0.000001261 48 1 -0.000000305 0.000000303 -0.000000647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002243 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000614 RMS 0.000000110 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= 4.55D-12 DEPred=-2.48D-11 R=-1.83D-01 Trust test=-1.83D-01 RLast= 8.18D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-3.15190473D-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= 2.19664430D-03 Quartic linear search produced a step of -0.51037. Iteration 1 RMS(Cart)= 0.00000480 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 -0.00000 0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 -0.00000 0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 -0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 0.00000 -0.00000 0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 -0.00000 0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 -0.00000 0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 0.00000 0.00000 -0.00000 0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 -0.00000 0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 0.00000 0.00000 -0.00000 0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 0.00000 0.00000 -0.00000 0.00000 2.92833 R18 2.89452 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 -0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 -0.00000 0.00000 2.83886 R21 2.06981 -0.00000 -0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 -0.00000 -0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 -0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 -0.00000 -0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 -0.00000 0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 -0.00000 0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 -0.00000 0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 -0.00000 0.00000 -0.00000 2.61837 R30 2.62991 -0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59495 0.00000 0.00000 -0.00000 0.00000 2.59495 R33 2.77375 0.00000 0.00000 -0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 -0.00000 0.00000 2.62466 R35 2.04808 0.00000 0.00000 -0.00000 0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 -0.00000 0.00000 -0.00000 2.04242 R39 2.04294 -0.00000 -0.00000 0.00000 0.00000 2.04294 R40 2.65114 0.00000 0.00000 -0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 -0.00000 0.00000 2.65148 R42 2.04292 0.00000 0.00000 -0.00000 0.00000 2.04292 R43 2.61881 0.00000 -0.00000 0.00000 -0.00000 2.61881 R44 2.05148 -0.00000 -0.00000 0.00000 -0.00000 2.05148 R45 2.61995 0.00000 -0.00000 0.00000 0.00000 2.61995 R46 2.05021 -0.00000 -0.00000 0.00000 -0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 -0.00000 0.00000 -0.00000 2.05093 R49 2.64942 0.00000 -0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 -0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 -0.00000 0.00000 0.00000 2.70095 A1 1.56047 0.00000 0.00000 -0.00000 0.00000 1.56047 A2 1.86151 0.00000 -0.00000 0.00000 0.00000 1.86151 A3 2.09059 0.00000 0.00000 0.00000 0.00000 2.09060 A4 1.91176 -0.00000 -0.00000 0.00000 -0.00000 1.91176 A5 2.26832 0.00000 -0.00000 0.00000 0.00000 2.26832 A6 1.95702 -0.00000 -0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 0.00000 0.00000 -0.00000 0.00000 1.78985 A8 1.78952 0.00000 -0.00000 0.00000 -0.00000 1.78952 A9 1.87889 -0.00000 -0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 -0.00000 -0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 -0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 0.00000 -0.00000 0.00000 0.00000 1.90726 A14 1.91757 0.00000 0.00000 -0.00000 0.00000 1.91757 A15 1.93940 -0.00000 -0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 -0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 -0.00000 -0.00000 0.00000 -0.00000 1.92505 A19 1.91038 0.00000 -0.00000 -0.00000 -0.00000 1.91038 A20 1.88470 -0.00000 0.00000 -0.00000 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3.13945 0.00000 0.00000 0.00000 0.00000 3.13945 D101 -3.12983 0.00000 -0.00000 0.00000 0.00000 -3.12983 D102 0.02596 -0.00000 -0.00000 0.00000 -0.00000 0.02596 D103 0.00896 0.00000 -0.00000 0.00000 -0.00000 0.00896 D104 -3.11844 -0.00000 -0.00000 0.00000 -0.00000 -3.11844 D105 3.13140 0.00000 0.00000 -0.00000 -0.00000 3.13140 D106 -0.00692 -0.00000 0.00000 -0.00000 -0.00000 -0.00692 D107 -0.00746 0.00000 0.00000 -0.00000 0.00000 -0.00746 D108 3.13740 -0.00000 0.00000 -0.00000 0.00000 3.13740 D109 -0.00434 -0.00000 0.00000 -0.00000 0.00000 -0.00434 D110 -3.13922 -0.00000 -0.00000 -0.00000 -0.00000 -3.13922 D111 3.12324 0.00000 0.00000 -0.00000 0.00000 3.12324 D112 -0.01164 0.00000 0.00000 -0.00000 0.00000 -0.01164 D113 0.00137 -0.00000 -0.00000 0.00000 -0.00000 0.00137 D114 -3.13818 -0.00000 -0.00000 0.00000 -0.00000 -3.13818 D115 3.13963 0.00000 -0.00000 0.00000 -0.00000 3.13963 D116 0.00008 0.00000 -0.00000 0.00000 -0.00000 0.00008 D117 -0.00189 0.00000 0.00000 -0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D119 3.13304 0.00000 0.00000 -0.00000 0.00000 3.13304 D120 -0.00560 0.00000 0.00000 -0.00000 0.00000 -0.00560 D121 0.00336 0.00000 -0.00000 0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 -0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 0.00000 -0.00000 0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000001 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=-2.971742D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664381 2.622773 2 9 0 -3.555855 -0.969137 1.768336 3 9 0 -6.961810 -0.892990 -1.449292 4 8 0 -0.770954 0.251593 -1.224661 5 7 0 -2.109166 1.983784 0.749142 6 7 0 1.548945 -1.080076 0.259551 7 7 0 -1.832920 2.689717 -0.368495 8 7 0 -3.694811 3.487540 0.625650 9 7 0 8.590533 0.979991 -1.725809 10 6 0 -1.492862 -0.226084 -0.115075 11 6 0 -0.877928 -1.596627 0.293746 12 6 0 -1.355133 0.789131 1.047530 13 6 0 -2.971501 -0.419451 -0.464914 14 6 0 -0.803466 -2.546282 -0.903091 15 6 0 0.481908 -1.425982 0.908982 16 6 0 -3.932428 -0.776911 0.480843 17 6 0 -3.422346 -0.231628 -1.772449 18 6 0 2.645811 -0.977205 1.082637 19 6 0 -5.275403 -0.941801 0.182404 20 6 0 -4.759809 -0.387373 -2.124197 21 6 0 -3.227286 2.461614 1.316810 22 6 0 2.399120 -1.256195 2.404364 23 6 0 -5.667103 -0.739849 -1.134734 24 6 0 3.931035 -0.573823 0.499592 25 6 0 -2.812045 3.580257 -0.395615 26 6 0 5.129831 -0.655482 1.223750 27 6 0 3.964125 -0.089721 -0.816939 28 6 0 6.329470 -0.255684 0.656724 29 6 0 5.158988 0.311297 -1.394559 30 6 0 6.349583 0.232043 -0.658458 31 6 0 7.584883 0.644217 -1.247515 32 1 0 -1.542631 -2.019849 1.054489 33 1 0 -0.300456 1.052196 1.158494 34 1 0 -1.726043 0.385128 1.988280 35 1 0 -0.126063 -2.143097 -1.657134 36 1 0 -1.792345 -2.676707 -1.350646 37 1 0 -0.432889 -3.524755 -0.586508 38 1 0 -0.969628 1.204762 -1.298562 39 1 0 -2.689631 0.037793 -2.525142 40 1 0 -5.988799 -1.215305 0.951087 41 1 0 -5.101274 -0.239684 -3.142959 42 1 0 -3.649760 2.040212 2.217961 43 1 0 3.081134 -1.233091 3.242844 44 1 0 -2.880757 4.322625 -1.178477 45 1 0 5.131368 -1.047041 2.236270 46 1 0 3.035143 -0.032088 -1.374370 47 1 0 7.254507 -0.322892 1.220354 48 1 0 5.179380 0.688109 -2.412232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443494 0.000000 3 F 8.753989 4.686091 0.000000 4 O 4.558922 4.266601 6.299780 0.000000 5 N 4.998833 3.442587 6.054510 2.947405 0.000000 6 N 2.562469 5.324258 8.682632 3.059111 4.796740 7 N 5.879781 4.574031 6.348970 2.793786 1.350469 8 N 7.090675 4.602935 5.845315 4.737504 2.188791 9 N 9.348451 12.788389 15.667159 9.403145 11.027989 10 C 3.819706 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120810 6.367645 2.394352 3.813486 12 C 3.595582 2.907619 6.363841 2.406879 1.443882 13 C 4.992524 2.372978 4.137125 2.422793 2.827205 14 C 3.952140 4.147235 6.399758 2.816482 4.995620 15 C 1.750776 4.153400 7.826523 2.989373 4.285524 16 C 5.224042 1.355136 3.593891 3.736507 3.319293 17 C 6.226583 3.619240 3.615195 2.750173 3.604291 18 C 2.538183 6.239464 9.936002 4.302075 5.611459 19 C 6.539889 2.339395 2.347080 4.867657 4.348022 20 C 7.383138 4.115795 2.357955 4.138648 4.572130 21 C 5.877049 3.475901 5.731611 4.168553 1.341924 22 C 1.713894 5.995721 10.129639 5.049021 5.793260 23 C 7.492606 3.596909 1.341143 4.996330 4.860666 24 C 3.977811 7.603914 11.070415 5.075733 6.564119 25 C 7.021215 5.092437 6.191989 3.991662 2.086440 26 C 4.708228 8.708393 12.385853 6.452656 7.719719 27 C 4.964738 8.000445 10.973657 4.764840 6.605823 28 C 6.082118 9.973182 13.472178 7.362945 8.731228 29 C 6.284174 9.359055 12.180601 5.932676 7.760073 30 C 6.762409 10.268879 13.382238 7.143040 8.752164 31 C 8.187732 11.653940 14.629081 8.365088 9.987776 32 H 2.799489 2.380472 6.075050 3.308997 4.055030 33 H 3.259620 3.880118 7.413362 2.557687 2.075297 34 H 3.275451 2.287056 6.392476 3.354552 2.058627 35 H 4.394587 4.987534 6.952222 2.517431 5.172427 36 H 4.823999 3.969107 5.469437 3.103877 5.121490 37 H 3.893222 4.672194 7.092065 3.844780 5.910826 38 H 5.153863 4.562924 6.350554 0.976455 2.469517 39 H 6.420448 4.494241 4.502813 2.327720 3.852889 40 H 6.956525 2.578315 2.610069 5.840512 5.032545 41 H 8.336567 5.200119 2.599406 4.761606 5.389339 42 H 5.765101 3.044201 5.746485 4.830976 2.129330 43 H 2.451460 6.803931 11.090200 6.082884 6.595911 44 H 7.966706 6.094441 6.628045 4.585488 3.127499 45 H 4.442547 8.700166 12.643261 6.964331 7.988916 46 H 4.885519 7.361788 10.034233 3.819590 5.919203 47 H 6.788877 10.843516 14.476038 8.409290 9.655111 48 H 7.107344 9.824863 12.281515 6.083366 8.049594 6 7 8 9 10 6 N 0.000000 7 N 5.103214 0.000000 8 N 6.963773 2.256432 0.000000 9 N 7.600624 10.649593 12.757227 0.000000 10 C 3.181546 2.946482 4.380441 10.282214 0.000000 11 C 2.481472 4.441094 5.821834 10.018448 1.556813 12 C 3.542389 2.417774 3.596316 10.326863 1.549607 13 C 4.625549 3.312489 4.120326 11.714475 1.531715 14 C 3.005883 5.362951 6.863231 10.067705 2.545497 15 C 1.296140 4.891764 6.455073 8.858929 2.527481 16 C 5.494209 4.140872 4.273521 12.836688 2.570995 17 C 5.437152 3.609932 4.433658 12.073916 2.543586 18 C 1.375197 5.967506 7.768286 6.859861 4.373478 19 C 6.826184 5.034093 4.723748 14.127941 3.861135 20 C 6.779562 4.595394 4.869377 13.426095 3.838689 21 C 6.039350 2.199213 1.322424 12.292826 3.504603 22 C 2.313879 6.416317 7.924824 7.771257 4.749339 23 C 7.357386 5.200961 4.985951 14.373148 4.327580 24 C 2.447093 6.680378 8.640839 5.392371 5.469679 25 C 6.416087 1.323813 1.353091 11.770708 4.038214 26 C 3.732654 7.887047 9.767122 4.832300 6.770295 27 C 2.823602 6.444541 8.575381 4.834664 5.503627 28 C 4.867319 8.737910 10.700416 3.509382 7.860370 29 C 4.207661 7.456304 9.620786 3.511749 6.795069 30 C 5.060684 8.548544 10.636590 2.592396 7.874585 31 C 6.455771 9.677384 11.782391 1.163117 9.189412 32 H 3.327603 4.928403 5.928500 10.927492 2.141950 33 H 2.962257 2.713230 4.211469 9.347411 2.162824 34 H 3.982571 3.298021 3.918899 10.980895 2.202739 35 H 2.758504 5.284888 7.046357 9.259451 2.814431 36 H 4.038091 5.455709 6.747078 11.014370 2.760775 37 H 3.258824 6.373953 7.828266 10.149526 3.496716 38 H 3.740510 1.953302 4.042313 9.572342 1.929180 39 H 5.193233 3.523886 4.778978 11.347632 2.703758 40 H 7.570607 5.853360 5.242618 14.984726 4.725327 41 H 7.517229 5.192415 5.483863 13.818881 4.710510 42 H 6.371665 3.226844 2.152265 12.903572 3.902738 43 H 3.357239 7.251077 8.662996 7.742010 5.762909 44 H 7.132977 2.102480 2.148238 11.960905 4.873174 45 H 4.091732 8.321627 10.052759 5.636732 7.076950 46 H 2.444742 5.667279 7.853671 5.657752 4.703859 47 H 5.835230 9.704720 11.608645 3.487455 8.849248 48 H 4.841999 7.573351 9.788606 3.491752 7.115580 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529643 3.903106 3.068515 0.000000 15 C 1.502261 2.881083 3.850549 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851798 4.482294 17 C 3.550556 3.642471 1.395775 3.601657 4.884644 18 C 3.663709 4.373640 5.853221 4.278157 2.216762 19 C 4.447357 4.371851 2.449456 4.873487 5.823141 20 C 4.730512 4.799566 2.439733 4.669543 6.144467 21 C 4.799528 2.524810 3.397132 5.990149 5.388678 22 C 3.912754 4.485395 6.146256 4.781228 2.437355 23 C 5.070584 5.068840 2.795994 5.193440 6.515971 24 C 4.920836 5.486479 6.971306 5.317294 3.576346 25 C 5.569215 3.463472 4.003485 6.467332 6.133068 26 C 6.151734 6.646256 8.278821 6.580471 4.721858 27 C 5.191325 5.704658 6.952377 5.363957 4.109773 28 C 7.340059 7.765146 9.369789 7.652362 5.968854 29 C 6.552473 6.973227 8.216026 6.630094 5.495409 30 C 7.515826 7.910966 9.345829 7.677568 6.295675 31 C 8.889096 9.231041 10.638661 8.981220 7.706391 32 H 1.095297 2.815239 2.628978 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177582 2.610693 34 H 2.741916 1.088946 2.866474 4.219519 3.052876 35 H 2.160986 4.174180 3.533958 1.090877 2.732916 36 H 2.169506 4.237267 2.696318 1.093251 3.441287 37 H 2.165775 4.704278 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709342 3.775492 3.728407 39 H 3.728233 3.887078 2.129099 3.586936 4.898418 40 H 5.167060 5.049547 3.426738 5.665435 6.474273 41 H 5.611496 5.714213 3.426394 5.367360 6.999817 42 H 4.961075 2.863639 3.702404 6.235245 5.549650 43 H 4.950102 5.346892 7.144499 5.831240 3.498585 44 H 6.419993 4.446146 4.796321 7.181424 6.979361 45 H 6.339328 6.845388 8.564272 6.879358 4.850028 46 H 4.532386 5.080800 6.087441 4.612830 3.698060 47 H 8.283568 8.682877 10.364395 8.624582 6.868905 48 H 7.016645 7.394594 8.453141 6.966580 6.129118 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608744 6.747587 0.000000 19 C 1.385581 2.785608 7.972283 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418204 4.103062 6.809815 4.130968 4.722911 22 C 6.634617 7.237746 1.373191 7.995889 8.515455 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866108 7.703991 1.467808 9.219247 9.080187 25 C 4.583487 4.098610 7.262497 5.181818 4.745932 26 C 9.093470 9.071747 2.508740 10.461132 10.444406 27 C 8.031937 7.449368 2.476685 9.332395 8.826355 28 C 10.276632 10.049845 3.777743 11.634810 11.433415 29 C 9.346399 8.606791 3.756700 10.627021 9.970107 30 C 10.394025 9.846145 4.267507 11.714318 11.222774 31 C 11.732659 11.054490 5.696758 13.036375 12.418703 32 H 2.754105 3.837009 4.316357 3.981998 4.808249 33 H 4.122629 4.470439 3.578367 5.447832 5.721385 34 H 2.913904 4.171441 4.667895 4.197605 5.168459 35 H 4.574475 3.812151 4.068038 5.598456 4.977179 36 H 3.397577 2.968708 5.339139 4.182324 3.826914 37 H 4.575659 4.603042 4.330641 5.541915 5.561465 38 H 3.983905 2.881599 4.847936 5.033954 4.193095 39 H 3.353242 1.084438 6.520216 3.869965 2.151084 40 H 2.154526 3.869361 8.638894 1.083796 3.413688 41 H 3.845355 2.167294 8.855332 3.403135 1.084567 42 H 3.321696 4.597428 7.073046 3.959622 5.097030 43 H 7.551609 8.273532 2.218441 8.904091 9.539432 44 H 5.464854 4.624645 7.983970 5.941423 5.158421 45 H 9.236173 9.481601 2.741121 10.608031 10.829784 46 H 7.248699 6.472824 2.661148 8.503899 7.838989 47 H 11.220540 11.088750 4.656949 12.588051 12.471326 48 H 9.671671 8.674383 4.626699 10.894550 10.001355 21 22 23 24 25 21 C 0.000000 22 C 6.830909 0.000000 23 C 4.712976 8.823592 0.000000 24 C 7.818138 2.537824 9.737702 0.000000 25 C 2.087147 7.641163 5.230771 7.970376 0.000000 26 C 8.919997 3.035044 11.051848 1.402920 9.145338 27 C 7.923293 3.766523 9.658374 1.403105 7.717689 28 C 9.957460 4.416211 12.139254 2.424540 9.969411 29 C 9.072209 4.950325 10.880103 2.424688 8.673024 30 C 10.029411 5.215542 12.065328 2.799977 9.757820 31 C 11.259737 6.621172 13.324544 4.229256 10.837074 32 H 4.794829 4.235886 4.841732 5.688578 5.922448 33 H 3.252362 3.764116 6.105016 4.580786 3.887727 34 H 2.648849 4.459151 5.152742 5.927757 4.131731 35 H 6.298039 4.864042 5.739784 4.855320 6.446914 36 H 5.964622 5.803993 4.337255 6.372016 6.411042 37 H 6.875165 4.702335 5.954263 5.378796 7.495199 38 H 3.676530 5.578210 5.086710 5.514818 3.138915 39 H 4.574339 7.202070 3.376877 7.304540 4.135084 40 H 4.612965 8.512982 2.163377 9.950802 5.907858 41 H 5.540613 9.384135 2.145529 9.744867 5.232630 42 H 1.080805 6.891299 4.799893 8.200880 3.147107 43 H 7.560199 1.081076 9.794801 2.946591 8.434231 44 H 3.132076 8.475676 5.778778 8.555210 1.081067 45 H 9.111705 2.745393 11.316581 2.163512 9.562244 46 H 7.258031 4.022660 8.734268 2.146587 6.942377 47 H 10.845771 5.084065 13.141091 3.409975 10.917022 48 H 9.366061 5.891498 11.014411 3.410213 8.734651 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812628 6.127968 8.077157 7.506248 8.384047 33 H 5.692841 4.836627 6.776300 6.072276 6.942405 34 H 6.976416 6.361819 8.189931 7.671551 8.499670 35 H 6.175510 4.653162 7.112677 5.833075 6.969407 36 H 7.656984 6.333584 8.709465 7.566447 8.673578 37 H 6.515644 5.584468 7.613275 6.829153 7.753750 38 H 6.857548 5.123432 7.696290 6.194144 7.411259 39 H 8.699357 6.870711 9.568416 7.934345 9.231989 40 H 11.136054 10.171212 12.359097 11.493725 12.526816 41 H 11.131781 9.360251 12.045736 10.422737 11.726781 42 H 9.237773 8.468676 10.358264 9.676440 10.560783 43 H 2.933860 4.309154 4.265563 5.311132 5.296181 44 H 9.732511 8.151804 10.447830 8.987488 10.109523 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254326 3.315309 0.000000 34 H 9.860570 2.586411 1.779276 0.000000 35 H 8.209482 3.061822 4.262402 4.716026 0.000000 36 H 9.948446 2.505692 4.735634 4.530746 1.776280 37 H 9.061011 2.487798 4.900107 4.856847 1.774644 38 H 8.573008 4.032778 2.551116 3.470922 3.471071 39 H 10.371389 4.285237 4.506256 4.628188 3.475859 40 H 13.875753 4.519557 6.127139 4.669930 6.483463 41 H 12.857393 5.783727 6.574139 6.173507 5.530224 42 H 11.839575 4.719932 3.649176 2.548087 6.703199 43 H 6.631091 5.175624 4.582816 5.225085 5.926551 44 H 11.093470 6.855924 4.776515 5.183204 7.044360 45 H 4.584413 6.847279 5.922255 7.009757 6.633289 46 H 4.601479 5.550366 4.326349 5.843833 3.811764 47 H 2.671109 8.960848 7.679333 9.041088 8.128093 48 H 2.673002 8.033468 6.550667 8.193971 6.060827 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968044 4.812842 0.000000 39 H 3.090804 4.641437 2.413446 0.000000 40 H 5.004388 6.210145 6.009137 4.953679 0.000000 41 H 4.483355 6.254674 4.749602 2.504938 4.301250 42 H 6.199538 7.013000 4.499670 5.237228 4.204101 43 H 6.850911 5.680142 6.555621 8.257513 9.355007 44 H 7.085543 8.241593 3.658948 4.495533 6.698033 45 H 7.966153 6.713278 7.401879 9.220408 11.195451 46 H 5.504473 4.984646 4.192104 5.839709 9.393577 47 H 9.695154 8.521310 8.735849 10.632248 13.276071 48 H 7.813699 7.251141 6.270366 7.896644 11.817915 41 42 43 44 45 41 H 0.000000 42 H 6.003689 0.000000 43 H 10.426751 7.554458 0.000000 44 H 5.441006 4.163721 9.271365 0.000000 45 H 11.588567 9.308044 2.291564 10.231714 0.000000 46 H 8.329003 7.866843 4.771079 7.348454 4.296628 47 H 13.103844 11.201898 4.726095 11.404332 2.462558 48 H 10.348265 10.060844 6.330365 8.927355 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864657 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3646369981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3102931134 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. 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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 32. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 32. Iteration 1 A^-1*A deviation from orthogonality is 3.80D-15 for 1332 231. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 2 cycles NFock= 2 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 0.000000291 -0.000000704 -0.000000502 2 9 0.000000247 -0.000000277 0.000000343 3 9 -0.000000293 0.000000897 0.000000890 4 8 -0.000000117 0.000000440 0.000000241 5 7 0.000000346 -0.000000093 0.000001058 6 7 0.000000073 -0.000000077 -0.000000514 7 7 0.000000131 0.000000128 0.000001092 8 7 0.000000354 -0.000000005 0.000001533 9 7 -0.000000187 -0.000000120 -0.000001096 10 6 -0.000000060 0.000000111 0.000000139 11 6 -0.000000125 -0.000000046 -0.000000309 12 6 0.000000153 -0.000000184 0.000000467 13 6 -0.000000156 0.000000319 0.000000382 14 6 -0.000000314 0.000000320 -0.000000605 15 6 0.000000085 -0.000000398 -0.000000513 16 6 0.000000045 0.000000168 0.000000297 17 6 -0.000000245 0.000000714 0.000000592 18 6 0.000000035 -0.000000463 -0.000000714 19 6 0.000000031 0.000000299 0.000000672 20 6 -0.000000321 0.000000952 0.000000660 21 6 0.000000432 -0.000000182 0.000001189 22 6 0.000000401 -0.000000988 -0.000000833 23 6 -0.000000287 0.000000714 0.000000695 24 6 0.000000036 -0.000000432 -0.000000757 25 6 0.000000131 0.000000469 0.000001563 26 6 0.000000057 -0.000000706 -0.000001017 27 6 -0.000000152 -0.000000141 -0.000000580 28 6 0.000000101 -0.000000727 -0.000000862 29 6 -0.000000412 0.000000024 -0.000000849 30 6 -0.000000166 -0.000000307 -0.000000881 31 6 0.000000123 -0.000000111 -0.000001153 32 1 0.000000037 -0.000000206 -0.000000320 33 1 0.000000292 -0.000000336 0.000000353 34 1 0.000000401 -0.000000459 0.000000411 35 1 -0.000000411 0.000000469 -0.000000578 36 1 -0.000000388 0.000000506 -0.000000465 37 1 -0.000000334 0.000000183 -0.000000916 38 1 -0.000000108 0.000000389 0.000000518 39 1 -0.000000419 0.000000897 0.000000459 40 1 0.000000054 0.000000139 0.000000625 41 1 -0.000000527 0.000001256 0.000000759 42 1 0.000000539 -0.000000386 0.000001193 43 1 0.000000423 -0.000001202 -0.000000848 44 1 0.000000144 0.000000522 0.000001714 45 1 0.000000308 -0.000000993 -0.000001130 46 1 -0.000000186 0.000000164 -0.000000480 47 1 0.000000226 -0.000000856 -0.000001262 48 1 -0.000000289 0.000000321 -0.000000663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001714 RMS 0.000000590 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 0.000000039 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= 3.37D-11 DEPred=-2.97D-11 R=-1.13D+00 Trust test=-1.13D+00 RLast= 2.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-2.07801573D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 -0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 -0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59495 -0.00000 0.00000 0.00000 0.00000 2.59495 R33 2.77375 -0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 -0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 0.00000 0.00000 -0.00000 -0.00000 1.86151 A3 2.09060 0.00000 0.00000 -0.00000 -0.00000 2.09060 A4 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 0.00000 0.00000 -0.00000 -0.00000 2.26832 A6 1.95702 -0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 0.00000 0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 -0.00000 0.00000 -0.00000 -0.00000 1.90030 A11 1.93689 0.00000 0.00000 0.00000 0.00000 1.93689 A12 1.92264 -0.00000 0.00000 -0.00000 -0.00000 1.92264 A13 1.90726 0.00000 0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.94453 -0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 -0.00000 0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 0.00000 0.00000 -0.00000 -0.00000 1.92505 A19 1.91038 -0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88470 0.00000 0.00000 0.00000 0.00000 1.88471 A21 1.91835 0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A23 1.88349 0.00000 0.00000 0.00000 0.00000 1.88349 A24 1.89623 -0.00000 0.00000 -0.00000 -0.00000 1.89623 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90749 -0.00000 0.00000 -0.00000 -0.00000 1.90749 A27 2.14424 -0.00000 0.00000 0.00000 0.00000 2.14424 A28 2.10457 0.00000 0.00000 0.00000 0.00000 2.10457 A29 2.03435 -0.00000 0.00000 -0.00000 -0.00000 2.03435 A30 1.91942 0.00000 0.00000 0.00000 0.00000 1.91942 A31 1.92874 0.00000 0.00000 -0.00000 -0.00000 1.92874 A32 1.92369 -0.00000 0.00000 -0.00000 -0.00000 1.92369 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A38 2.17768 0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04553 -0.00000 0.00000 0.00000 0.00000 2.04553 A41 2.15577 0.00000 0.00000 0.00000 0.00000 2.15578 A42 2.13192 0.00000 0.00000 0.00000 0.00000 2.13192 A43 2.05488 0.00000 0.00000 0.00000 0.00000 2.05488 A44 2.09637 -0.00000 0.00000 -0.00000 -0.00000 2.09637 A45 2.00160 0.00000 0.00000 -0.00000 -0.00000 2.00160 A46 2.07282 0.00000 0.00000 -0.00000 -0.00000 2.07282 A47 2.20865 -0.00000 0.00000 0.00000 0.00000 2.20865 A48 2.04913 -0.00000 0.00000 0.00000 0.00000 2.04913 A49 2.11211 0.00000 0.00000 0.00000 0.00000 2.11211 A50 2.12194 -0.00000 0.00000 -0.00000 -0.00000 2.12194 A51 2.06741 -0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12322 0.00000 0.00000 -0.00000 -0.00000 2.12322 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 1.92807 0.00000 0.00000 0.00000 0.00000 1.92807 A55 2.14073 -0.00000 0.00000 -0.00000 -0.00000 2.14072 A56 2.21437 -0.00000 0.00000 0.00000 0.00000 2.21437 A57 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A58 2.11025 -0.00000 0.00000 -0.00000 -0.00000 2.11025 A59 2.25088 0.00000 0.00000 0.00000 0.00000 2.25088 A60 2.06926 0.00000 0.00000 -0.00000 -0.00000 2.06926 A61 2.08615 0.00000 0.00000 0.00000 0.00000 2.08615 A62 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A63 2.12607 -0.00000 0.00000 0.00000 0.00000 2.12607 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.07631 0.00000 0.00000 -0.00000 -0.00000 2.07631 A66 2.00532 -0.00000 0.00000 -0.00000 -0.00000 2.00532 A67 2.12209 0.00000 0.00000 -0.00000 -0.00000 2.12209 A68 2.15574 0.00000 0.00000 0.00000 0.00000 2.15574 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09860 -0.00000 0.00000 0.00000 0.00000 2.09860 A71 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A72 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A73 2.07171 -0.00000 0.00000 -0.00000 -0.00000 2.07171 A74 2.10427 -0.00000 0.00000 -0.00000 -0.00000 2.10427 A75 2.09013 -0.00000 0.00000 -0.00000 -0.00000 2.09013 A76 2.10304 0.00000 0.00000 0.00000 0.00000 2.10304 A77 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08999 A78 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A79 2.10278 0.00000 0.00000 0.00000 0.00000 2.10278 A80 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A81 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A82 2.09328 0.00000 0.00000 -0.00000 -0.00000 2.09328 A83 2.09586 0.00000 0.00000 0.00000 0.00000 2.09586 A84 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 A85 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12107 -0.00000 0.00000 -0.00000 -0.00000 -3.12107 D3 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00477 D4 3.12494 0.00000 0.00000 0.00001 0.00001 3.12494 D5 -2.84355 0.00000 0.00000 -0.00000 -0.00000 -2.84355 D6 -0.75946 -0.00000 0.00000 -0.00000 -0.00000 -0.75946 D7 1.35325 -0.00000 0.00000 -0.00000 -0.00000 1.35325 D8 3.00372 -0.00000 0.00000 -0.00001 -0.00001 3.00371 D9 0.01494 0.00000 0.00000 0.00000 0.00000 0.01494 D10 -1.01660 0.00000 0.00000 -0.00000 -0.00000 -1.01660 D11 1.06004 -0.00000 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0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.053277D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748932 -1.664391 2.622766 2 9 0 -3.555853 -0.969134 1.768335 3 9 0 -6.961811 -0.892982 -1.449289 4 8 0 -0.770954 0.251601 -1.224662 5 7 0 -2.109164 1.983783 0.749152 6 7 0 1.548945 -1.080073 0.259548 7 7 0 -1.832922 2.689721 -0.368483 8 7 0 -3.694821 3.487528 0.625660 9 7 0 8.590536 0.979984 -1.725809 10 6 0 -1.492861 -0.226081 -0.115077 11 6 0 -0.877928 -1.596626 0.293738 12 6 0 -1.355129 0.789130 1.047532 13 6 0 -2.971501 -0.419446 -0.464914 14 6 0 -0.803465 -2.546275 -0.903103 15 6 0 0.481908 -1.425984 0.908976 16 6 0 -3.932427 -0.776907 0.480843 17 6 0 -3.422347 -0.231621 -1.772448 18 6 0 2.645811 -0.977207 1.082635 19 6 0 -5.275402 -0.941796 0.182405 20 6 0 -4.759810 -0.387366 -2.124196 21 6 0 -3.227289 2.461603 1.316818 22 6 0 2.399119 -1.256207 2.404359 23 6 0 -5.667103 -0.739842 -1.134732 24 6 0 3.931035 -0.573823 0.499592 25 6 0 -2.812052 3.580254 -0.395602 26 6 0 5.129825 -0.655443 1.223765 27 6 0 3.964132 -0.089760 -0.816953 28 6 0 6.329465 -0.255647 0.656739 29 6 0 5.158996 0.311256 -1.394574 30 6 0 6.349585 0.232040 -0.658458 31 6 0 7.584886 0.644212 -1.247515 32 1 0 -1.542632 -2.019850 1.054479 33 1 0 -0.300451 1.052195 1.158492 34 1 0 -1.726033 0.385123 1.988283 35 1 0 -0.126060 -2.143088 -1.657143 36 1 0 -1.792344 -2.676697 -1.350660 37 1 0 -0.432890 -3.524750 -0.586522 38 1 0 -0.969629 1.204769 -1.298560 39 1 0 -2.689633 0.037800 -2.525142 40 1 0 -5.988798 -1.215300 0.951089 41 1 0 -5.101276 -0.239676 -3.142957 42 1 0 -3.649763 2.040194 2.217967 43 1 0 3.081133 -1.233114 3.242840 44 1 0 -2.880767 4.322625 -1.178463 45 1 0 5.131358 -1.046968 2.236298 46 1 0 3.035156 -0.032155 -1.374395 47 1 0 7.254496 -0.322824 1.220381 48 1 0 5.179393 0.688037 -2.412257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443491 0.000000 3 F 8.753985 4.686091 0.000000 4 O 4.558923 4.266601 6.299781 0.000000 5 N 4.998831 3.442580 6.054511 2.947406 0.000000 6 N 2.562469 5.324257 8.682632 3.059112 4.796737 7 N 5.879782 4.574025 6.348969 2.793787 1.350469 8 N 7.090672 4.602918 5.845298 4.737501 2.188791 9 N 9.348453 12.788388 15.667162 9.403148 11.027993 10 C 3.819706 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120812 6.367644 2.394352 3.813485 12 C 3.595581 2.907616 6.363843 2.406878 1.443882 13 C 4.992522 2.372978 4.137125 2.422793 2.827205 14 C 3.952140 4.147239 6.399759 2.816481 4.995620 15 C 1.750776 4.153399 7.826522 2.989375 4.285523 16 C 5.224039 1.355136 3.593890 3.736507 3.319290 17 C 6.226581 3.619240 3.615195 2.750174 3.604294 18 C 2.538183 6.239461 9.936001 4.302077 5.611457 19 C 6.539886 2.339395 2.347080 4.867657 4.348019 20 C 7.383135 4.115794 2.357955 4.138649 4.572133 21 C 5.877045 3.475885 5.731600 4.168550 1.341924 22 C 1.713894 5.995718 10.129637 5.049024 5.793260 23 C 7.492603 3.596909 1.341143 4.996331 4.860667 24 C 3.977812 7.603912 11.070415 5.075734 6.564117 25 C 7.021214 5.092425 6.191979 3.991661 2.086440 26 C 4.708227 8.708385 12.385851 6.452652 7.719698 27 C 4.964740 8.000449 10.973661 4.764850 6.605845 28 C 6.082118 9.973175 13.472177 7.362942 8.731211 29 C 6.284175 9.359058 12.180605 5.932684 7.760093 30 C 6.762410 10.268877 13.382240 7.143042 8.752166 31 C 8.187734 11.653939 14.629083 8.365090 9.987779 32 H 2.799489 2.380474 6.075046 3.308996 4.055029 33 H 3.259623 3.880118 7.413363 2.557683 2.075297 34 H 3.275444 2.287057 6.392482 3.354552 2.058628 35 H 4.394586 4.987539 6.952226 2.517432 5.172428 36 H 4.823999 3.969114 5.469439 3.103875 5.121490 37 H 3.893221 4.672197 7.092065 3.844780 5.910825 38 H 5.153865 4.562922 6.350554 0.976454 2.469519 39 H 6.420447 4.494241 4.502813 2.327722 3.852894 40 H 6.956522 2.578316 2.610068 5.840513 5.032541 41 H 8.336565 5.200119 2.599406 4.761607 5.389343 42 H 5.765096 3.044182 5.746473 4.830973 2.129329 43 H 2.451459 6.803927 11.090197 6.082888 6.595914 44 H 7.966706 6.094429 6.628033 4.585486 3.127499 45 H 4.442547 8.700154 12.643258 6.964324 7.988880 46 H 4.885520 7.361798 10.034240 3.819608 5.919247 47 H 6.788877 10.843506 14.476036 8.409284 9.655083 48 H 7.107346 9.824871 12.281522 6.083379 8.049629 6 7 8 9 10 6 N 0.000000 7 N 5.103214 0.000000 8 N 6.963770 2.256432 0.000000 9 N 7.600624 10.649601 12.757240 0.000000 10 C 3.181545 2.946482 4.380434 10.282215 0.000000 11 C 2.481473 4.441095 5.821828 10.018448 1.556813 12 C 3.542384 2.417774 3.596315 10.326863 1.549607 13 C 4.625549 3.312489 4.120314 11.714476 1.531716 14 C 3.005884 5.362952 6.863223 10.067701 2.545497 15 C 1.296140 4.891765 6.455070 8.858929 2.527481 16 C 5.494208 4.140868 4.273504 12.836689 2.570995 17 C 5.437152 3.609935 4.433648 12.073919 2.543586 18 C 1.375197 5.967507 7.768287 6.859862 4.373477 19 C 6.826184 5.034090 4.723729 14.127943 3.861135 20 C 6.779563 4.595396 4.869365 13.426098 3.838689 21 C 6.039346 2.199213 1.322424 12.292834 3.504598 22 C 2.313879 6.416321 7.924828 7.771260 4.749340 23 C 7.357386 5.200960 4.985934 14.373151 4.327580 24 C 2.447093 6.680380 8.640842 5.392372 5.469679 25 C 6.416086 1.323813 1.353091 11.770721 4.038211 26 C 3.732657 7.887029 9.767104 4.832300 6.770290 27 C 2.823598 6.444569 8.575411 4.834665 5.503634 28 C 4.867320 8.737896 10.700403 3.509382 7.860366 29 C 4.207657 7.456331 9.620817 3.511749 6.795075 30 C 5.060684 8.548549 10.636599 2.592397 7.874585 31 C 6.455771 9.677391 11.782403 1.163117 9.189413 32 H 3.327603 4.928403 5.928492 10.927492 2.141949 33 H 2.962252 2.713229 4.211472 9.347409 2.162824 34 H 3.982563 3.298021 3.918900 10.980890 2.202740 35 H 2.758504 5.284890 7.046352 9.259447 2.814432 36 H 4.038092 5.455709 6.747068 11.014365 2.760775 37 H 3.258826 6.373954 7.828258 10.149523 3.496716 38 H 3.740510 1.953304 4.042311 9.572347 1.929180 39 H 5.193234 3.523892 4.778973 11.347636 2.703759 40 H 7.570607 5.853356 5.242598 14.984727 4.725327 41 H 7.517230 5.192418 5.483853 13.818885 4.710510 42 H 6.371659 3.226844 2.152265 12.903578 3.902732 43 H 3.357239 7.251084 8.663004 7.742015 5.762911 44 H 7.132977 2.102480 2.148239 11.960921 4.873171 45 H 4.091738 8.321593 10.052722 5.636731 7.076941 46 H 2.444734 5.667331 7.853723 5.657753 4.703873 47 H 5.835233 9.704694 11.608618 3.487455 8.849241 48 H 4.841995 7.573395 9.788655 3.491753 7.115590 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851801 4.482293 17 C 3.550554 3.642473 1.395775 3.601656 4.884643 18 C 3.663710 4.373636 5.853221 4.278157 2.216762 19 C 4.447356 4.371852 2.449455 4.873490 5.823140 20 C 4.730510 4.799568 2.439733 4.669542 6.144466 21 C 4.799522 2.524810 3.397122 5.990143 5.388674 22 C 3.912754 4.485394 6.146256 4.781226 2.437354 23 C 5.070583 5.068842 2.795994 5.193441 6.515970 24 C 4.920836 5.486475 6.971306 5.317294 3.576347 25 C 5.569211 3.463471 4.003477 6.467329 6.133067 26 C 6.151737 6.646238 8.278817 6.580482 4.721860 27 C 5.191322 5.704673 6.952383 5.363942 4.109770 28 C 7.340061 7.765131 9.369786 7.652370 5.968855 29 C 6.552469 6.973239 8.216031 6.630080 5.495407 30 C 7.515826 7.910965 9.345830 7.677565 6.295675 31 C 8.889096 9.231041 10.638662 8.981217 7.706391 32 H 1.095297 2.815240 2.628976 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741915 1.088946 2.866478 4.219519 3.052870 35 H 2.160986 4.174180 3.533961 1.090877 2.732916 36 H 2.169506 4.237268 2.696320 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709342 3.775491 3.728409 39 H 3.728231 3.887081 2.129099 3.586932 4.898418 40 H 5.167061 5.049548 3.426738 5.665439 6.474272 41 H 5.611494 5.714215 3.426394 5.367358 6.999816 42 H 4.961067 2.863638 3.702394 6.235237 5.549644 43 H 4.950101 5.346893 7.144499 5.831238 3.498584 44 H 6.419990 4.446145 4.796313 7.181420 6.979361 45 H 6.339335 6.845358 8.564265 6.879381 4.850033 46 H 4.532379 5.080831 6.087452 4.612800 3.698056 47 H 8.283572 8.682855 10.364390 8.624596 6.868908 48 H 7.016640 7.394616 8.453150 6.966557 6.129115 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418190 4.103056 6.809813 4.130954 4.722904 22 C 6.634616 7.237746 1.373191 7.995887 8.515455 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866107 7.703993 1.467808 9.219246 9.080189 25 C 4.583476 4.098605 7.262499 5.181807 4.745926 26 C 9.093465 9.071746 2.508741 10.461127 10.444405 27 C 8.031942 7.449374 2.476685 9.332399 8.826360 28 C 10.276628 10.049844 3.777743 11.634807 11.433415 29 C 9.346404 8.606797 3.756700 10.627025 9.970112 30 C 10.394025 9.846147 4.267508 11.714319 11.222777 31 C 11.732660 11.054493 5.696759 13.036376 12.418706 32 H 2.754104 3.837005 4.316358 3.981996 4.808245 33 H 4.122629 4.470439 3.578363 5.447832 5.721386 34 H 2.913909 4.171445 4.667886 4.197610 5.168465 35 H 4.574480 3.812152 4.068037 5.598461 4.977182 36 H 3.397582 2.968705 5.339139 4.182328 3.826912 37 H 4.575661 4.603040 4.330642 5.541916 5.561462 38 H 3.983904 2.881600 4.847938 5.033953 4.193095 39 H 3.353242 1.084438 6.520218 3.869964 2.151083 40 H 2.154526 3.869361 8.638893 1.083796 3.413687 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321680 4.597421 7.073042 3.959606 5.097022 43 H 7.551607 8.273533 2.218441 8.904089 9.539432 44 H 5.464843 4.624639 7.983973 5.941411 5.158413 45 H 9.236165 9.481598 2.741122 10.608024 10.829782 46 H 7.248709 6.472834 2.661148 8.503908 7.838997 47 H 11.220533 11.088748 4.656949 12.588045 12.471324 48 H 9.671679 8.674391 4.626699 10.894557 10.001362 21 22 23 24 25 21 C 0.000000 22 C 6.830910 0.000000 23 C 4.712965 8.823591 0.000000 24 C 7.818138 2.537824 9.737702 0.000000 25 C 2.087147 7.641167 5.230761 7.970380 0.000000 26 C 8.919977 3.035041 11.051846 1.402920 9.145321 27 C 7.923318 3.766526 9.658379 1.403105 7.717720 28 C 9.957444 4.416210 12.139253 2.424540 9.969397 29 C 9.072233 4.950328 10.880108 2.424689 8.673055 30 C 10.029416 5.215544 12.065330 2.799978 9.757829 31 C 11.259744 6.621174 13.324547 4.229257 10.837085 32 H 4.794822 4.235886 4.841729 5.688578 5.922443 33 H 3.252365 3.764118 6.105017 4.580782 3.887728 34 H 2.648849 4.459144 5.152747 5.927749 4.131732 35 H 6.298035 4.864040 5.739788 4.855319 6.446913 36 H 5.964615 5.803992 4.337257 6.372015 6.411036 37 H 6.875158 4.702333 5.954263 5.378797 7.495195 38 H 3.676528 5.578214 5.086710 5.514821 3.138914 39 H 4.574336 7.202071 3.376877 7.304543 4.135083 40 H 4.612950 8.512980 2.163377 9.950801 5.907846 41 H 5.540607 9.384135 2.145529 9.744869 5.232626 42 H 1.080805 6.891297 4.799881 8.200878 3.147107 43 H 7.560204 1.081076 9.794799 2.946593 8.434240 44 H 3.132076 8.475681 5.778767 8.555216 1.081067 45 H 9.111668 2.745387 11.316578 2.163513 9.562209 46 H 7.258076 4.022664 8.734276 2.146586 6.942433 47 H 10.845744 5.084063 13.141088 3.409975 10.916997 48 H 9.366101 5.891503 11.014418 3.410214 8.734702 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718017 3.719403 2.451941 2.453045 1.429281 32 H 6.812631 6.127965 8.077160 7.506245 8.384047 33 H 5.692819 4.836643 6.776282 6.072289 6.942402 34 H 6.976394 6.361828 8.189911 7.671558 8.499664 35 H 6.175521 4.653144 7.112685 5.833058 6.969404 36 H 7.656994 6.333569 8.709472 7.566433 8.673574 37 H 6.515663 5.584448 7.613289 6.829134 7.753748 38 H 6.857540 5.123451 7.696283 6.194160 7.411263 39 H 8.699357 6.870718 9.568417 7.934351 9.231993 40 H 11.136049 10.171216 12.359093 11.493730 12.526817 41 H 11.131782 9.360256 12.045737 10.422742 11.726784 42 H 9.237752 8.468698 10.358248 9.676461 10.560785 43 H 2.933856 4.309161 4.265562 5.311139 5.296186 44 H 9.732494 8.151839 10.447818 8.987523 10.109534 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395079 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254324 3.315312 0.000000 34 H 9.860565 2.586412 1.779276 0.000000 35 H 8.209478 3.061822 4.262399 4.716025 0.000000 36 H 9.948443 2.505693 4.735633 4.530749 1.776280 37 H 9.061009 2.487797 4.900106 4.856846 1.774644 38 H 8.573013 4.032777 2.551113 3.470922 3.471072 39 H 10.371393 4.285233 4.506256 4.628192 3.475859 40 H 13.875754 4.519556 6.127140 4.669935 6.483468 41 H 12.857397 5.783722 6.574140 6.173513 5.530225 42 H 11.839580 4.719923 3.649180 2.548087 6.703193 43 H 6.631096 5.175623 4.582822 5.225079 5.926548 44 H 11.093484 6.855919 4.776515 5.183204 7.044358 45 H 4.584413 6.847286 5.922221 7.009722 6.633310 46 H 4.601480 5.550360 4.326385 5.843856 3.811728 47 H 2.671109 8.960853 7.679306 9.041061 8.128107 48 H 2.673002 8.033463 6.550692 8.193988 6.060801 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968042 4.812841 0.000000 39 H 3.090797 4.641433 2.413449 0.000000 40 H 5.004394 6.210147 6.009136 4.953679 0.000000 41 H 4.483351 6.254671 4.749604 2.504937 4.301250 42 H 6.199530 7.012991 4.499668 5.237224 4.204083 43 H 6.850909 5.680138 6.555628 8.257516 9.355004 44 H 7.085536 8.241589 3.658947 4.495531 6.698019 45 H 7.966174 6.713313 7.401863 9.220408 11.195444 46 H 5.504445 4.984606 4.192139 5.839719 9.393586 47 H 9.695168 8.521334 8.735836 10.632248 13.276065 48 H 7.813677 7.251111 6.270391 7.896652 11.817923 41 42 43 44 45 41 H 0.000000 42 H 6.003683 0.000000 43 H 10.426751 7.554460 0.000000 44 H 5.441000 4.163721 9.271375 0.000000 45 H 11.588567 9.308006 2.291550 10.231679 0.000000 46 H 8.329009 7.866882 4.771088 7.348513 4.296628 47 H 13.103845 11.201870 4.726091 11.404307 2.462558 48 H 10.348272 10.060880 6.330375 8.927411 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864662 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3650217927 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3106778671 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 2419. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 2419. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3675 241. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000364 -0.000001039 -0.000000697 2 9 0.000000213 -0.000000271 0.000000323 3 9 -0.000000293 0.000000901 0.000000869 4 8 -0.000000237 0.000000319 0.000000160 5 7 0.000000105 0.000000032 0.000000710 6 7 -0.000000241 -0.000000389 -0.000000519 7 7 0.000000182 0.000000326 0.000001009 8 7 0.000000310 0.000000132 0.000001687 9 7 -0.000000316 -0.000000171 -0.000001034 10 6 0.000000013 0.000000151 0.000000325 11 6 0.000000110 -0.000000037 -0.000000324 12 6 0.000000352 -0.000000282 0.000000397 13 6 0.000000041 0.000000387 0.000000358 14 6 -0.000000336 0.000000281 -0.000000541 15 6 0.000000008 -0.000000082 -0.000000481 16 6 0.000000013 0.000000083 0.000000638 17 6 -0.000000377 0.000000779 0.000000316 18 6 0.000000239 -0.000000593 -0.000000657 19 6 -0.000000207 0.000000323 0.000000422 20 6 -0.000000467 0.000000906 0.000000697 21 6 0.000000402 -0.000000183 0.000001403 22 6 0.000000188 -0.000000731 -0.000000570 23 6 -0.000000043 0.000000733 0.000000796 24 6 0.000000121 -0.000000453 -0.000000829 25 6 0.000000403 0.000000054 0.000001491 26 6 0.000000289 -0.000000698 -0.000001009 27 6 -0.000000072 -0.000000005 -0.000000728 28 6 0.000000043 -0.000000586 -0.000001334 29 6 0.000000075 0.000000023 -0.000000583 30 6 -0.000000062 -0.000000260 -0.000000984 31 6 -0.000000297 -0.000000227 -0.000000967 32 1 0.000000035 -0.000000225 -0.000000290 33 1 0.000000245 -0.000000288 0.000000375 34 1 0.000000295 -0.000000494 0.000000415 35 1 -0.000000400 0.000000483 -0.000000583 36 1 -0.000000414 0.000000498 -0.000000470 37 1 -0.000000339 0.000000195 -0.000000962 38 1 -0.000000124 0.000000506 0.000000530 39 1 -0.000000352 0.000000922 0.000000469 40 1 0.000000140 0.000000139 0.000000662 41 1 -0.000000487 0.000001255 0.000000800 42 1 0.000000454 -0.000000385 0.000001212 43 1 0.000000493 -0.000001113 -0.000000829 44 1 0.000000090 0.000000556 0.000001741 45 1 0.000000299 -0.000001065 -0.000001082 46 1 -0.000000255 0.000000188 -0.000000516 47 1 0.000000164 -0.000000912 -0.000001231 48 1 -0.000000368 0.000000317 -0.000000586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001741 RMS 0.000000595 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 0.000000056 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= -3.82D-11 DEPred=-1.05D-11 R= 3.63D+00 Trust test= 3.63D+00 RLast= 8.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-3.73505488D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664418D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002341 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 -0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 -0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59495 0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.273143D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748935 -1.664389 2.622772 2 9 0 -3.555855 -0.969136 1.768337 3 9 0 -6.961811 -0.892989 -1.449289 4 8 0 -0.770954 0.251591 -1.224663 5 7 0 -2.109165 1.983784 0.749140 6 7 0 1.548944 -1.080077 0.259551 7 7 0 -1.832918 2.689716 -0.368498 8 7 0 -3.694808 3.487542 0.625646 9 7 0 8.590530 0.979997 -1.725807 10 6 0 -1.492862 -0.226085 -0.115075 11 6 0 -0.877928 -1.596628 0.293746 12 6 0 -1.355132 0.789131 1.047528 13 6 0 -2.971501 -0.419451 -0.464913 14 6 0 -0.803467 -2.546283 -0.903091 15 6 0 0.481908 -1.425983 0.908982 16 6 0 -3.932428 -0.776911 0.480845 17 6 0 -3.422347 -0.231628 -1.772448 18 6 0 2.645811 -0.977207 1.082637 19 6 0 -5.275403 -0.941799 0.182406 20 6 0 -4.759810 -0.387373 -2.124196 21 6 0 -3.227284 2.461616 1.316807 22 6 0 2.399121 -1.256200 2.404363 23 6 0 -5.667103 -0.739848 -1.134732 24 6 0 3.931035 -0.573823 0.499593 25 6 0 -2.812041 3.580256 -0.395618 26 6 0 5.129832 -0.655483 1.223750 27 6 0 3.964123 -0.089718 -0.816938 28 6 0 6.329470 -0.255684 0.656724 29 6 0 5.158986 0.311302 -1.394557 30 6 0 6.349582 0.232046 -0.658456 31 6 0 7.584881 0.644222 -1.247513 32 1 0 -1.542631 -2.019849 1.054489 33 1 0 -0.300455 1.052196 1.158492 34 1 0 -1.726042 0.385129 1.988279 35 1 0 -0.126064 -2.143099 -1.657133 36 1 0 -1.792346 -2.676707 -1.350646 37 1 0 -0.432890 -3.524757 -0.586507 38 1 0 -0.969627 1.204760 -1.298564 39 1 0 -2.689631 0.037792 -2.525142 40 1 0 -5.988799 -1.215303 0.951090 41 1 0 -5.101275 -0.239685 -3.142958 42 1 0 -3.649760 2.040215 2.217958 43 1 0 3.081135 -1.233098 3.242844 44 1 0 -2.880753 4.322624 -1.178482 45 1 0 5.131369 -1.047046 2.236268 46 1 0 3.035142 -0.032084 -1.374368 47 1 0 7.254507 -0.322894 1.220353 48 1 0 5.179377 0.688117 -2.412228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443495 0.000000 3 F 8.753990 4.686091 0.000000 4 O 4.558925 4.266602 6.299779 0.000000 5 N 4.998839 3.442587 6.054509 2.947405 0.000000 6 N 2.562469 5.324258 8.682632 3.059111 4.796738 7 N 5.879786 4.574032 6.348970 2.793785 1.350469 8 N 7.090680 4.602936 5.845315 4.737504 2.188791 9 N 9.348451 12.788387 15.667158 9.403144 11.027984 10 C 3.819709 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120810 6.367646 2.394352 3.813486 12 C 3.595588 2.907619 6.363841 2.406879 1.443882 13 C 4.992526 2.372978 4.137125 2.422792 2.827205 14 C 3.952138 4.147235 6.399759 2.816481 4.995620 15 C 1.750776 4.153399 7.826523 2.989374 4.285524 16 C 5.224043 1.355136 3.593891 3.736507 3.319293 17 C 6.226584 3.619240 3.615195 2.750173 3.604290 18 C 2.538183 6.239464 9.936002 4.302076 5.611459 19 C 6.539890 2.339395 2.347080 4.867656 4.348021 20 C 7.383139 4.115795 2.357955 4.138648 4.572129 21 C 5.877055 3.475902 5.731610 4.168553 1.341924 22 C 1.713894 5.995721 10.129639 5.049024 5.793263 23 C 7.492607 3.596909 1.341144 4.996330 4.860665 24 C 3.977812 7.603913 11.070415 5.075733 6.564117 25 C 7.021220 5.092438 6.191989 3.991662 2.086440 26 C 4.708228 8.708393 12.385853 6.452657 7.719718 27 C 4.964739 8.000443 10.973657 4.764839 6.605818 28 C 6.082118 9.973181 13.472178 7.362946 8.731226 29 C 6.284174 9.359053 12.180600 5.932674 7.760067 30 C 6.762409 10.268877 13.382238 7.143039 8.752160 31 C 8.187732 11.653938 14.629080 8.365087 9.987771 32 H 2.799489 2.380472 6.075050 3.308997 4.055031 33 H 3.259626 3.880119 7.413361 2.557687 2.075297 34 H 3.275456 2.287055 6.392475 3.354552 2.058627 35 H 4.394585 4.987535 6.952223 2.517430 5.172427 36 H 4.823997 3.969108 5.469437 3.103876 5.121489 37 H 3.893219 4.672194 7.092066 3.844780 5.910826 38 H 5.153867 4.562924 6.350554 0.976455 2.469517 39 H 6.420449 4.494241 4.502813 2.327719 3.852888 40 H 6.956526 2.578315 2.610069 5.840512 5.032544 41 H 8.336569 5.200119 2.599406 4.761605 5.389337 42 H 5.765108 3.044202 5.746483 4.830976 2.129330 43 H 2.451460 6.803931 11.090200 6.082886 6.595915 44 H 7.966711 6.094442 6.628046 4.585487 3.127499 45 H 4.442548 8.700166 12.643262 6.964332 7.988918 46 H 4.885519 7.361787 10.034233 3.819588 5.919197 47 H 6.788877 10.843516 14.476038 8.409290 9.655110 48 H 7.107344 9.824861 12.281514 6.083364 8.049587 6 7 8 9 10 6 N 0.000000 7 N 5.103212 0.000000 8 N 6.963771 2.256432 0.000000 9 N 7.600624 10.649587 12.757220 0.000000 10 C 3.181545 2.946482 4.380441 10.282212 0.000000 11 C 2.481472 4.441095 5.821835 10.018448 1.556813 12 C 3.542387 2.417774 3.596316 10.326859 1.549606 13 C 4.625549 3.312490 4.120326 11.714473 1.531715 14 C 3.005884 5.362951 6.863230 10.067706 2.545497 15 C 1.296140 4.891764 6.455073 8.858929 2.527482 16 C 5.494208 4.140873 4.273521 12.836687 2.570995 17 C 5.437152 3.609932 4.433657 12.073915 2.543586 18 C 1.375197 5.967506 7.768286 6.859861 4.373478 19 C 6.826184 5.034094 4.723749 14.127940 3.861135 20 C 6.779563 4.595395 4.869376 13.426094 3.838689 21 C 6.039349 2.199213 1.322424 12.292820 3.504603 22 C 2.313879 6.416320 7.924827 7.771257 4.749340 23 C 7.357386 5.200961 4.985950 14.373147 4.327580 24 C 2.447093 6.680376 8.640837 5.392371 5.469679 25 C 6.416085 1.323813 1.353091 11.770701 4.038214 26 C 3.732655 7.887046 9.767121 4.832300 6.770295 27 C 2.823602 6.444536 8.575376 4.834664 5.503625 28 C 4.867319 8.737908 10.700414 3.509382 7.860370 29 C 4.207661 7.456297 9.620779 3.511748 6.795067 30 C 5.060684 8.548539 10.636585 2.592396 7.874583 31 C 6.455771 9.677378 11.782385 1.163116 9.189411 32 H 3.327602 4.928404 5.928501 10.927492 2.141950 33 H 2.962256 2.713230 4.211469 9.347407 2.162824 34 H 3.982570 3.298021 3.918900 10.980891 2.202738 35 H 2.758505 5.284887 7.046356 9.259453 2.814431 36 H 4.038092 5.455709 6.747078 11.014371 2.760775 37 H 3.258826 6.373953 7.828266 10.149529 3.496716 38 H 3.740509 1.953302 4.042312 9.572339 1.929180 39 H 5.193233 3.523886 4.778977 11.347632 2.703758 40 H 7.570607 5.853361 5.242619 14.984724 4.725327 41 H 7.517230 5.192415 5.483862 13.818881 4.710510 42 H 6.371664 3.226844 2.152265 12.903567 3.902739 43 H 3.357239 7.251081 8.663000 7.742010 5.762911 44 H 7.132975 2.102480 2.148238 11.960897 4.873175 45 H 4.091732 8.321628 10.052761 5.636732 7.076950 46 H 2.444742 5.667272 7.853665 5.657752 4.703857 47 H 5.835230 9.704718 11.608643 3.487455 8.849248 48 H 4.841999 7.573343 9.788597 3.491752 7.115578 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529642 3.903106 3.068515 0.000000 15 C 1.502261 2.881084 3.850549 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851799 4.482294 17 C 3.550556 3.642471 1.395775 3.601658 4.884645 18 C 3.663709 4.373640 5.853221 4.278157 2.216762 19 C 4.447357 4.371851 2.449456 4.873488 5.823141 20 C 4.730512 4.799565 2.439733 4.669544 6.144467 21 C 4.799528 2.524810 3.397131 5.990149 5.388678 22 C 3.912754 4.485398 6.146257 4.781227 2.437355 23 C 5.070584 5.068839 2.795994 5.193440 6.515971 24 C 4.920836 5.486478 6.971306 5.317295 3.576347 25 C 5.569215 3.463472 4.003485 6.467332 6.133068 26 C 6.151734 6.646256 8.278821 6.580471 4.721858 27 C 5.191325 5.704655 6.952376 5.363959 4.109773 28 C 7.340059 7.765145 9.369789 7.652362 5.968854 29 C 6.552473 6.973223 8.216025 6.630096 5.495409 30 C 7.515826 7.910964 9.345828 7.677569 6.295675 31 C 8.889096 9.231038 10.638660 8.981221 7.706391 32 H 1.095297 2.815240 2.628978 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177582 2.610693 34 H 2.741916 1.088946 2.866473 4.219519 3.052876 35 H 2.160986 4.174180 3.533959 1.090877 2.732916 36 H 2.169506 4.237267 2.696318 1.093251 3.441287 37 H 2.165775 4.704278 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709343 3.775491 3.728408 39 H 3.728234 3.887077 2.129099 3.586936 4.898418 40 H 5.167060 5.049547 3.426737 5.665436 6.474272 41 H 5.611496 5.714212 3.426394 5.367360 6.999818 42 H 4.961075 2.863639 3.702403 6.235246 5.549651 43 H 4.950102 5.346895 7.144500 5.831240 3.498585 44 H 6.419993 4.446146 4.796321 7.181424 6.979361 45 H 6.339329 6.845389 8.564273 6.879358 4.850029 46 H 4.532386 5.080796 6.087440 4.612832 3.698060 47 H 8.283568 8.682877 10.364395 8.624582 6.868905 48 H 7.016645 7.394588 8.453139 6.966582 6.129117 16 17 18 19 20 16 C 0.000000 17 C 2.373783 0.000000 18 C 6.608744 6.747587 0.000000 19 C 1.385581 2.785609 7.972283 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418204 4.103061 6.809815 4.130968 4.722910 22 C 6.634618 7.237747 1.373191 7.995890 8.515456 23 C 2.370772 2.388284 8.606835 1.388908 1.387969 24 C 7.866107 7.703991 1.467808 9.219247 9.080188 25 C 4.583488 4.098609 7.262497 5.181819 4.745932 26 C 9.093470 9.071748 2.508740 10.461132 10.444407 27 C 8.031936 7.449368 2.476685 9.332394 8.826355 28 C 10.276632 10.049845 3.777743 11.634810 11.433415 29 C 9.346398 8.606791 3.756700 10.627020 9.970107 30 C 10.394024 9.846144 4.267507 11.714317 11.222774 31 C 11.732658 11.054490 5.696758 13.036374 12.418702 32 H 2.754105 3.837009 4.316357 3.981998 4.808249 33 H 4.122628 4.470439 3.578367 5.447832 5.721385 34 H 2.913904 4.171440 4.667895 4.197604 5.168458 35 H 4.574476 3.812151 4.068038 5.598457 4.977180 36 H 3.397578 2.968708 5.339139 4.182324 3.826914 37 H 4.575660 4.603042 4.330641 5.541915 5.561465 38 H 3.983906 2.881599 4.847937 5.033954 4.193095 39 H 3.353243 1.084438 6.520217 3.869965 2.151084 40 H 2.154525 3.869361 8.638894 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321695 4.597427 7.073047 3.959621 5.097029 43 H 7.551610 8.273534 2.218441 8.904092 9.539433 44 H 5.464855 4.624645 7.983970 5.941424 5.158421 45 H 9.236174 9.481602 2.741121 10.608032 10.829785 46 H 7.248697 6.472824 2.661148 8.503898 7.838989 47 H 11.220540 11.088751 4.656949 12.588051 12.471326 48 H 9.671669 8.674382 4.626699 10.894549 10.001354 21 22 23 24 25 21 C 0.000000 22 C 6.830912 0.000000 23 C 4.712975 8.823592 0.000000 24 C 7.818136 2.537824 9.737702 0.000000 25 C 2.087147 7.641166 5.230771 7.970373 0.000000 26 C 8.919997 3.035044 11.051848 1.402920 9.145337 27 C 7.923289 3.766523 9.658374 1.403105 7.717683 28 C 9.957458 4.416211 12.139254 2.424540 9.969408 29 C 9.072203 4.950325 10.880103 2.424688 8.673017 30 C 10.029407 5.215543 12.065328 2.799977 9.757814 31 C 11.259732 6.621172 13.324544 4.229256 10.837067 32 H 4.794830 4.235886 4.841732 5.688578 5.922449 33 H 3.252362 3.764119 6.105015 4.580785 3.887726 34 H 2.648849 4.459154 5.152740 5.927756 4.131731 35 H 6.298038 4.864042 5.739785 4.855321 6.446913 36 H 5.964622 5.803993 4.337255 6.372016 6.411041 37 H 6.875165 4.702334 5.954263 5.378798 7.495199 38 H 3.676529 5.578212 5.086710 5.514817 3.138914 39 H 4.574337 7.202071 3.376877 7.304540 4.135083 40 H 4.612965 8.512983 2.163377 9.950801 5.907859 41 H 5.540611 9.384136 2.145529 9.744867 5.232630 42 H 1.080805 6.891302 4.799891 8.200879 3.147107 43 H 7.560203 1.081076 9.794801 2.946591 8.434234 44 H 3.132076 8.475678 5.778779 8.555208 1.081067 45 H 9.111707 2.745393 11.316582 2.163512 9.562245 46 H 7.258026 4.022660 8.734267 2.146587 6.942370 47 H 10.845770 5.084065 13.141091 3.409975 10.917020 48 H 9.366054 5.891498 11.014410 3.410213 8.734642 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812628 6.127968 8.077157 7.506248 8.384047 33 H 5.692841 4.836623 6.776299 6.072272 6.942401 34 H 6.976416 6.361816 8.189930 7.671548 8.499667 35 H 6.175510 4.653164 7.112678 5.833077 6.969409 36 H 7.656984 6.333585 8.709465 7.566449 8.673579 37 H 6.515645 5.584471 7.613276 6.829156 7.753752 38 H 6.857548 5.123430 7.696289 6.194141 7.411257 39 H 8.699357 6.870711 9.568416 7.934345 9.231989 40 H 11.136053 10.171211 12.359096 11.493724 12.526815 41 H 11.131782 9.360251 12.045736 10.422737 11.726781 42 H 9.237773 8.468673 10.358263 9.676436 10.560779 43 H 2.933860 4.309154 4.265563 5.311132 5.296181 44 H 9.732509 8.151798 10.447827 8.987480 10.109517 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254322 3.315310 0.000000 34 H 9.860567 2.586411 1.779276 0.000000 35 H 8.209484 3.061821 4.262402 4.716026 0.000000 36 H 9.948448 2.505692 4.735634 4.530746 1.776280 37 H 9.061014 2.487798 4.900108 4.856848 1.774644 38 H 8.573005 4.032778 2.551116 3.470922 3.471071 39 H 10.371389 4.285237 4.506255 4.628187 3.475860 40 H 13.875752 4.519557 6.127138 4.669929 6.483463 41 H 12.857393 5.783727 6.574139 6.173506 5.530225 42 H 11.839571 4.719933 3.649177 2.548087 6.703199 43 H 6.631091 5.175624 4.582820 5.225088 5.926550 44 H 11.093462 6.855925 4.776514 5.183204 7.044359 45 H 4.584413 6.847279 5.922257 7.009758 6.633288 46 H 4.601479 5.550366 4.326344 5.843829 3.811766 47 H 2.671109 8.960848 7.679332 9.041088 8.128093 48 H 2.673002 8.033468 6.550661 8.193967 6.060830 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968044 4.812841 0.000000 39 H 3.090804 4.641437 2.413446 0.000000 40 H 5.004388 6.210145 6.009138 4.953679 0.000000 41 H 4.483355 6.254675 4.749603 2.504938 4.301250 42 H 6.199538 7.013001 4.499669 5.237226 4.204100 43 H 6.850910 5.680141 6.555624 8.257515 9.355007 44 H 7.085543 8.241593 3.658948 4.495532 6.698035 45 H 7.966152 6.713278 7.401880 9.220409 11.195452 46 H 5.504475 4.984650 4.192100 5.839708 9.393576 47 H 9.695155 8.521311 8.735848 10.632249 13.276070 48 H 7.813701 7.251145 6.270361 7.896643 11.817914 41 42 43 44 45 41 H 0.000000 42 H 6.003687 0.000000 43 H 10.426752 7.554462 0.000000 44 H 5.441006 4.163721 9.271368 0.000000 45 H 11.588568 9.308047 2.291565 10.231714 0.000000 46 H 8.329003 7.866838 4.771079 7.348446 4.296628 47 H 13.103845 11.201898 4.726095 11.404330 2.462558 48 H 10.348265 10.060838 6.330365 8.927344 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864656 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3645726016 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3102287262 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 3128. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1350 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3128. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1332 231. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000234 -0.000000519 -0.000000450 2 9 0.000000230 -0.000000253 0.000000226 3 9 -0.000000294 0.000000896 0.000000894 4 8 -0.000000053 0.000000458 0.000000275 5 7 0.000000432 -0.000000204 0.000001210 6 7 0.000000163 0.000000043 -0.000000575 7 7 0.000000104 0.000000125 0.000001088 8 7 0.000000399 -0.000000080 0.000001583 9 7 -0.000000028 -0.000000066 -0.000001175 10 6 -0.000000081 0.000000094 0.000000057 11 6 -0.000000220 -0.000000031 -0.000000292 12 6 0.000000156 -0.000000227 0.000000521 13 6 -0.000000255 0.000000278 0.000000420 14 6 -0.000000295 0.000000305 -0.000000648 15 6 0.000000152 -0.000000614 -0.000000476 16 6 0.000000062 0.000000148 0.000000306 17 6 -0.000000222 0.000000707 0.000000657 18 6 -0.000000012 -0.000000403 -0.000000746 19 6 0.000000176 0.000000301 0.000000772 20 6 -0.000000246 0.000000972 0.000000648 21 6 0.000000341 -0.000000061 0.000001082 22 6 0.000000431 -0.000001099 -0.000000882 23 6 -0.000000405 0.000000699 0.000000653 24 6 0.000000016 -0.000000407 -0.000000747 25 6 0.000000032 0.000000591 0.000001538 26 6 0.000000079 -0.000000762 -0.000000991 27 6 -0.000000142 -0.000000085 -0.000000625 28 6 0.000000176 -0.000000618 -0.000001070 29 6 -0.000000207 0.000000005 -0.000000757 30 6 0.000000035 -0.000000238 -0.000000998 31 6 -0.000000438 -0.000000306 -0.000000867 32 1 0.000000033 -0.000000175 -0.000000334 33 1 0.000000328 -0.000000356 0.000000363 34 1 0.000000418 -0.000000436 0.000000406 35 1 -0.000000420 0.000000464 -0.000000576 36 1 -0.000000377 0.000000511 -0.000000456 37 1 -0.000000333 0.000000188 -0.000000898 38 1 -0.000000112 0.000000385 0.000000508 39 1 -0.000000436 0.000000890 0.000000460 40 1 0.000000021 0.000000138 0.000000608 41 1 -0.000000542 0.000001257 0.000000743 42 1 0.000000598 -0.000000394 0.000001143 43 1 0.000000412 -0.000001220 -0.000000845 44 1 0.000000162 0.000000511 0.000001712 45 1 0.000000288 -0.000000976 -0.000001139 46 1 -0.000000185 0.000000139 -0.000000451 47 1 0.000000154 -0.000000855 -0.000001262 48 1 -0.000000329 0.000000282 -0.000000613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001712 RMS 0.000000595 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 0.000000057 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= 3.14D-11 DEPred=-1.27D-11 R=-2.46D+00 Trust test=-2.46D+00 RLast= 9.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-5.45995586D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003069 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 -0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 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2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 -0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 0.00000 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0.02596 -0.00000 0.00000 -0.00001 -0.00001 0.02595 D103 0.00896 0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11844 -0.00000 0.00000 -0.00001 -0.00001 -3.11844 D105 3.13140 0.00000 0.00000 0.00000 0.00000 3.13140 D106 -0.00692 -0.00000 0.00000 0.00000 0.00000 -0.00692 D107 -0.00746 0.00000 0.00000 0.00000 0.00000 -0.00746 D108 3.13740 -0.00000 0.00000 0.00000 0.00000 3.13741 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13922 -0.00000 0.00000 -0.00000 -0.00000 -3.13922 D111 3.12324 0.00000 0.00000 0.00000 0.00000 3.12324 D112 -0.01164 0.00000 0.00000 0.00000 0.00000 -0.01164 D113 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13818 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D116 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00007 D117 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D119 3.13304 0.00000 0.00000 0.00000 0.00000 3.13304 D120 -0.00560 0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 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 0.000031 0.000004 NO Predicted change in Energy=-2.048789D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748931 -1.664384 2.622766 2 9 0 -3.555853 -0.969136 1.768333 3 9 0 -6.961810 -0.892984 -1.449292 4 8 0 -0.770954 0.251606 -1.224660 5 7 0 -2.109167 1.983782 0.749157 6 7 0 1.548946 -1.080071 0.259547 7 7 0 -1.832926 2.689723 -0.368477 8 7 0 -3.694827 3.487524 0.625667 9 7 0 8.590539 0.979972 -1.725812 10 6 0 -1.492861 -0.226078 -0.115076 11 6 0 -0.877927 -1.596624 0.293736 12 6 0 -1.355130 0.789130 1.047535 13 6 0 -2.971501 -0.419445 -0.464915 14 6 0 -0.803463 -2.546272 -0.903106 15 6 0 0.481908 -1.425982 0.908975 16 6 0 -3.932427 -0.776908 0.480841 17 6 0 -3.422346 -0.231618 -1.772449 18 6 0 2.645811 -0.977204 1.082634 19 6 0 -5.275402 -0.941797 0.182403 20 6 0 -4.759809 -0.387364 -2.124198 21 6 0 -3.227294 2.461599 1.316823 22 6 0 2.399119 -1.256203 2.404359 23 6 0 -5.667102 -0.739842 -1.134735 24 6 0 3.931036 -0.573822 0.499592 25 6 0 -2.812058 3.580255 -0.395594 26 6 0 5.129825 -0.655432 1.223769 27 6 0 3.964136 -0.089773 -0.816959 28 6 0 6.329464 -0.255639 0.656742 29 6 0 5.159000 0.311240 -1.394580 30 6 0 6.349587 0.232034 -0.658460 31 6 0 7.584889 0.644203 -1.247517 32 1 0 -1.542631 -2.019850 1.054476 33 1 0 -0.300453 1.052196 1.158495 34 1 0 -1.726034 0.385121 1.988285 35 1 0 -0.126059 -2.143083 -1.657145 36 1 0 -1.792342 -2.676694 -1.350663 37 1 0 -0.432887 -3.524747 -0.586526 38 1 0 -0.969630 1.204774 -1.298556 39 1 0 -2.689632 0.037805 -2.525142 40 1 0 -5.988798 -1.215304 0.951085 41 1 0 -5.101274 -0.239673 -3.142959 42 1 0 -3.649767 2.040187 2.217971 43 1 0 3.081132 -1.233111 3.242840 44 1 0 -2.880774 4.322627 -1.178453 45 1 0 5.131355 -1.046945 2.236306 46 1 0 3.035161 -0.032176 -1.374404 47 1 0 7.254495 -0.322808 1.220387 48 1 0 5.179400 0.688011 -2.412267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443489 0.000000 3 F 8.753984 4.686091 0.000000 4 O 4.558920 4.266601 6.299781 0.000000 5 N 4.998825 3.442578 6.054511 2.947406 0.000000 6 N 2.562469 5.324257 8.682631 3.059112 4.796739 7 N 5.879776 4.574023 6.348968 2.793788 1.350469 8 N 7.090666 4.602914 5.845295 4.737501 2.188791 9 N 9.348453 12.788390 15.667163 9.403150 11.028002 10 C 3.819703 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120812 6.367644 2.394352 3.813485 12 C 3.595575 2.907616 6.363843 2.406878 1.443882 13 C 4.992520 2.372978 4.137125 2.422793 2.827205 14 C 3.952141 4.147239 6.399758 2.816482 4.995620 15 C 1.750776 4.153399 7.826522 2.989374 4.285522 16 C 5.224038 1.355136 3.593890 3.736508 3.319289 17 C 6.226579 3.619239 3.615195 2.750175 3.604294 18 C 2.538183 6.239462 9.936001 4.302076 5.611458 19 C 6.539884 2.339395 2.347080 4.867657 4.348019 20 C 7.383134 4.115794 2.357955 4.138650 4.572133 21 C 5.877039 3.475882 5.731599 4.168550 1.341924 22 C 1.713894 5.995717 10.129637 5.049022 5.793258 23 C 7.492601 3.596909 1.341143 4.996332 4.860667 24 C 3.977812 7.603913 11.070416 5.075735 6.564121 25 C 7.021209 5.092422 6.191977 3.991661 2.086440 26 C 4.708227 8.708384 12.385851 6.452651 7.719696 27 C 4.964740 8.000453 10.973663 4.764854 6.605858 28 C 6.082118 9.973175 13.472177 7.362941 8.731211 29 C 6.284176 9.359062 12.180607 5.932688 7.760107 30 C 6.762410 10.268879 13.382241 7.143043 8.752173 31 C 8.187733 11.653941 14.629083 8.365091 9.987787 32 H 2.799490 2.380474 6.075046 3.308996 4.055028 33 H 3.259617 3.880118 7.413363 2.557682 2.075297 34 H 3.275437 2.287057 6.392483 3.354552 2.058628 35 H 4.394587 4.987538 6.952225 2.517433 5.172429 36 H 4.824000 3.969114 5.469437 3.103876 5.121490 37 H 3.893225 4.672197 7.092064 3.844781 5.910825 38 H 5.153861 4.562921 6.350553 0.976454 2.469520 39 H 6.420445 4.494240 4.502813 2.327723 3.852895 40 H 6.956521 2.578316 2.610068 5.840513 5.032541 41 H 8.336563 5.200119 2.599406 4.761607 5.389344 42 H 5.765089 3.044178 5.746472 4.830972 2.129329 43 H 2.451459 6.803927 11.090197 6.082886 6.595912 44 H 7.966701 6.094426 6.628031 4.585487 3.127499 45 H 4.442547 8.700152 12.643258 6.964321 7.988872 46 H 4.885521 7.361804 10.034242 3.819615 5.919266 47 H 6.788877 10.843505 14.476035 8.409282 9.655080 48 H 7.107346 9.824876 12.281524 6.083384 8.049648 6 7 8 9 10 6 N 0.000000 7 N 5.103217 0.000000 8 N 6.963772 2.256432 0.000000 9 N 7.600623 10.649612 12.757253 0.000000 10 C 3.181546 2.946482 4.380433 10.282217 0.000000 11 C 2.481473 4.441095 5.821826 10.018447 1.556813 12 C 3.542386 2.417774 3.596315 10.326869 1.549607 13 C 4.625549 3.312488 4.120312 11.714478 1.531716 14 C 3.005883 5.362953 6.863222 10.067697 2.545497 15 C 1.296140 4.891765 6.455069 8.858928 2.527481 16 C 5.494209 4.140867 4.273500 12.836691 2.570995 17 C 5.437152 3.609935 4.433647 12.073920 2.543586 18 C 1.375197 5.967509 7.768288 6.859862 4.373477 19 C 6.826184 5.034089 4.723726 14.127944 3.861135 20 C 6.779563 4.595396 4.869363 13.426099 3.838689 21 C 6.039348 2.199213 1.322424 12.292845 3.504597 22 C 2.313879 6.416319 7.924826 7.771260 4.749339 23 C 7.357386 5.200960 4.985931 14.373151 4.327580 24 C 2.447093 6.680384 8.640846 5.392371 5.469680 25 C 6.416089 1.323813 1.353091 11.770734 4.038210 26 C 3.732658 7.887027 9.767102 4.832299 6.770289 27 C 2.823597 6.444584 8.575426 4.834664 5.503638 28 C 4.867321 8.737897 10.700405 3.509381 7.860366 29 C 4.207657 7.456346 9.620834 3.511749 6.795079 30 C 5.060683 8.548558 10.636609 2.592396 7.874587 31 C 6.455770 9.677401 11.782414 1.163117 9.189415 32 H 3.327603 4.928402 5.928489 10.927491 2.141949 33 H 2.962253 2.713229 4.211473 9.347416 2.162823 34 H 3.982564 3.298021 3.918900 10.980895 2.202740 35 H 2.758504 5.284892 7.046352 9.259442 2.814433 36 H 4.038091 5.455710 6.747067 11.014362 2.760775 37 H 3.258825 6.373954 7.828257 10.149517 3.496716 38 H 3.740512 1.953305 4.042311 9.572352 1.929180 39 H 5.193234 3.523893 4.778973 11.347637 2.703759 40 H 7.570607 5.853354 5.242594 14.984729 4.725327 41 H 7.517230 5.192419 5.483852 13.818886 4.710510 42 H 6.371660 3.226844 2.152265 12.903587 3.902731 43 H 3.357239 7.251083 8.663002 7.742016 5.762910 44 H 7.132980 2.102480 2.148239 11.960936 4.873170 45 H 4.091739 8.321586 10.052714 5.636730 7.076938 46 H 2.444732 5.667353 7.853745 5.657752 4.703880 47 H 5.835234 9.704692 11.608616 3.487455 8.849240 48 H 4.841993 7.573417 9.788678 3.491753 7.115596 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881081 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851801 4.482293 17 C 3.550554 3.642474 1.395775 3.601656 4.884643 18 C 3.663710 4.373637 5.853221 4.278157 2.216762 19 C 4.447356 4.371852 2.449455 4.873489 5.823140 20 C 4.730510 4.799569 2.439733 4.669542 6.144466 21 C 4.799521 2.524810 3.397121 5.990142 5.388673 22 C 3.912754 4.485392 6.146255 4.781227 2.437354 23 C 5.070583 5.068842 2.795994 5.193440 6.515970 24 C 4.920836 5.486478 6.971307 5.317293 3.576347 25 C 5.569211 3.463471 4.003476 6.467329 6.133067 26 C 6.151738 6.646236 8.278817 6.580485 4.721861 27 C 5.191321 5.704682 6.952386 5.363936 4.109770 28 C 7.340062 7.765131 9.369786 7.652371 5.968856 29 C 6.552469 6.973249 8.216034 6.630075 5.495406 30 C 7.515825 7.910970 9.345831 7.677563 6.295675 31 C 8.889095 9.231046 10.638664 8.981213 7.706390 32 H 1.095297 2.815239 2.628976 2.157688 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741914 1.088946 2.866479 4.219519 3.052869 35 H 2.160986 4.174180 3.533961 1.090877 2.732916 36 H 2.169506 4.237268 2.696320 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709342 3.775492 3.728409 39 H 3.728231 3.887082 2.129099 3.586932 4.898417 40 H 5.167061 5.049548 3.426738 5.665438 6.474272 41 H 5.611493 5.714216 3.426394 5.367357 6.999816 42 H 4.961065 2.863638 3.702392 6.235235 5.549643 43 H 4.950101 5.346891 7.144498 5.831238 3.498584 44 H 6.419990 4.446145 4.796312 7.181420 6.979361 45 H 6.339337 6.845352 8.564264 6.879386 4.850034 46 H 4.532378 5.080845 6.087457 4.612791 3.698055 47 H 8.283572 8.682852 10.364389 8.624599 6.868908 48 H 7.016639 7.394629 8.453154 6.966549 6.129114 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418187 4.103056 6.809814 4.130952 4.722903 22 C 6.634615 7.237745 1.373191 7.995887 8.515454 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866108 7.703993 1.467808 9.219247 9.080189 25 C 4.583474 4.098605 7.262501 5.181805 4.745925 26 C 9.093465 9.071745 2.508741 10.461127 10.444405 27 C 8.031945 7.449376 2.476685 9.332402 8.826361 28 C 10.276628 10.049844 3.777743 11.634807 11.433415 29 C 9.346407 8.606799 3.756700 10.627028 9.970114 30 C 10.394027 9.846148 4.267508 11.714320 11.222777 31 C 11.732661 11.054494 5.696758 13.036377 12.418706 32 H 2.754104 3.837005 4.316358 3.981995 4.808244 33 H 4.122629 4.470439 3.578364 5.447832 5.721386 34 H 2.913910 4.171446 4.667886 4.197611 5.168466 35 H 4.574479 3.812152 4.068037 5.598460 4.977181 36 H 3.397582 2.968705 5.339139 4.182327 3.826911 37 H 4.575661 4.603039 4.330641 5.541915 5.561462 38 H 3.983904 2.881600 4.847939 5.033953 4.193095 39 H 3.353242 1.084438 6.520218 3.869964 2.151083 40 H 2.154526 3.869361 8.638893 1.083796 3.413687 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321677 4.597420 7.073043 3.959603 5.097021 43 H 7.551607 8.273533 2.218442 8.904088 9.539431 44 H 5.464841 4.624638 7.983975 5.941408 5.158412 45 H 9.236164 9.481597 2.741122 10.608023 10.829782 46 H 7.248713 6.472837 2.661147 8.503911 7.838999 47 H 11.220533 11.088747 4.656949 12.588044 12.471324 48 H 9.671683 8.674394 4.626699 10.894561 10.001364 21 22 23 24 25 21 C 0.000000 22 C 6.830908 0.000000 23 C 4.712964 8.823590 0.000000 24 C 7.818142 2.537824 9.737703 0.000000 25 C 2.087147 7.641166 5.230760 7.970385 0.000000 26 C 8.919976 3.035041 11.051846 1.402920 9.145319 27 C 7.923331 3.766527 9.658381 1.403105 7.717736 28 C 9.957445 4.416210 12.139253 2.424540 9.969399 29 C 9.072247 4.950329 10.880110 2.424689 8.673073 30 C 10.029424 5.215545 12.065331 2.799978 9.757839 31 C 11.259754 6.621174 13.324548 4.229256 10.837097 32 H 4.794820 4.235886 4.841728 5.688578 5.922442 33 H 3.252366 3.764116 6.105017 4.580785 3.887728 34 H 2.648849 4.459142 5.152749 5.927750 4.131732 35 H 6.298035 4.864041 5.739787 4.855318 6.446914 36 H 5.964614 5.803992 4.337256 6.372014 6.411036 37 H 6.875157 4.702334 5.954262 5.378795 7.495195 38 H 3.676529 5.578213 5.086710 5.514823 3.138915 39 H 4.574337 7.202070 3.376877 7.304543 4.135084 40 H 4.612948 8.512980 2.163376 9.950802 5.907843 41 H 5.540607 9.384134 2.145529 9.744869 5.232626 42 H 1.080805 6.891295 4.799880 8.200881 3.147107 43 H 7.560202 1.081076 9.794799 2.946593 8.434238 44 H 3.132076 8.475680 5.778765 8.555221 1.081067 45 H 9.111659 2.745386 11.316577 2.163513 9.562201 46 H 7.258095 4.022665 8.734278 2.146586 6.942455 47 H 10.845741 5.084062 13.141088 3.409975 10.916994 48 H 9.366121 5.891504 11.014421 3.410213 8.734726 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812632 6.127964 8.077160 7.506245 8.384046 33 H 5.692817 4.836654 6.776281 6.072300 6.942408 34 H 6.976391 6.361835 8.189910 7.671566 8.499668 35 H 6.175523 4.653138 7.112686 5.833052 6.969401 36 H 7.656996 6.333564 8.709473 7.566428 8.673572 37 H 6.515666 5.584439 7.613290 6.829125 7.753743 38 H 6.857538 5.123459 7.696283 6.194169 7.411268 39 H 8.699357 6.870720 9.568416 7.934353 9.231994 40 H 11.136049 10.171219 12.359093 11.493733 12.526818 41 H 11.131781 9.360257 12.045737 10.422743 11.726785 42 H 9.237750 8.468709 10.358248 9.676474 10.560793 43 H 2.933855 4.309163 4.265562 5.311141 5.296187 44 H 9.732493 8.151855 10.447821 8.987542 10.109546 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395079 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783044 0.000000 33 H 8.254330 3.315311 0.000000 34 H 9.860569 2.586410 1.779276 0.000000 35 H 8.209474 3.061822 4.262399 4.716025 0.000000 36 H 9.948439 2.505693 4.735633 4.530748 1.776280 37 H 9.061003 2.487797 4.900106 4.856845 1.774644 38 H 8.573018 4.032777 2.551113 3.470923 3.471073 39 H 10.371394 4.285233 4.506256 4.628194 3.475859 40 H 13.875755 4.519556 6.127140 4.669936 6.483467 41 H 12.857397 5.783722 6.574140 6.173515 5.530225 42 H 11.839589 4.719919 3.649180 2.548087 6.703192 43 H 6.631097 5.175623 4.582820 5.225076 5.926549 44 H 11.093497 6.855918 4.776516 5.183204 7.044360 45 H 4.584412 6.847288 5.922213 7.009715 6.633316 46 H 4.601479 5.550359 4.326402 5.843867 3.811717 47 H 2.671109 8.960853 7.679303 9.041057 8.128110 48 H 2.673002 8.033462 6.550707 8.193999 6.060791 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812842 0.000000 39 H 3.090798 4.641433 2.413449 0.000000 40 H 5.004393 6.210146 6.009136 4.953679 0.000000 41 H 4.483350 6.254670 4.749604 2.504937 4.301250 42 H 6.199527 7.012988 4.499668 5.237224 4.204080 43 H 6.850909 5.680138 6.555626 8.257515 9.355003 44 H 7.085536 8.241589 3.658948 4.495532 6.698016 45 H 7.966179 6.713321 7.401858 9.220407 11.195443 46 H 5.504436 4.984592 4.192153 5.839722 9.393590 47 H 9.695170 8.521337 8.735835 10.632247 13.276064 48 H 7.813669 7.251098 6.270404 7.896655 11.817927 41 42 43 44 45 41 H 0.000000 42 H 6.003682 0.000000 43 H 10.426750 7.554458 0.000000 44 H 5.441000 4.163721 9.271374 0.000000 45 H 11.588567 9.307997 2.291546 10.231671 0.000000 46 H 8.329011 7.866899 4.771090 7.348536 4.296628 47 H 13.103844 11.201867 4.726090 11.404305 2.462557 48 H 10.348274 10.060898 6.330377 8.927437 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864664 0.0631279 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3651015790 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3107576420 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= -0.000001 -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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2424. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3067 370. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2424. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3348 2807. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000421 -0.000001275 -0.000000698 2 9 0.000000211 -0.000000290 0.000000428 3 9 -0.000000330 0.000000897 0.000000860 4 8 -0.000000328 0.000000312 0.000000114 5 7 0.000000049 -0.000000008 0.000000692 6 7 -0.000000210 -0.000000548 -0.000000467 7 7 0.000000260 0.000000339 0.000001106 8 7 0.000000408 0.000000248 0.000001621 9 7 -0.000000359 -0.000000181 -0.000001010 10 6 0.000000000 0.000000160 0.000000385 11 6 0.000000129 -0.000000050 -0.000000346 12 6 0.000000335 -0.000000189 0.000000357 13 6 0.000000084 0.000000401 0.000000281 14 6 -0.000000353 0.000000310 -0.000000504 15 6 -0.000000007 0.000000159 -0.000000519 16 6 0.000000045 0.000000115 0.000000544 17 6 -0.000000341 0.000000777 0.000000364 18 6 0.000000208 -0.000000664 -0.000000653 19 6 -0.000000296 0.000000318 0.000000378 20 6 -0.000000502 0.000000899 0.000000701 21 6 0.000000511 -0.000000247 0.000001360 22 6 0.000000186 -0.000000555 -0.000000575 23 6 0.000000056 0.000000746 0.000000827 24 6 0.000000072 -0.000000485 -0.000000828 25 6 0.000000234 0.000000001 0.000001490 26 6 0.000000340 -0.000000685 -0.000001004 27 6 -0.000000132 -0.000000010 -0.000000733 28 6 -0.000000011 -0.000000669 -0.000001164 29 6 -0.000000109 0.000000032 -0.000000645 30 6 -0.000000091 -0.000000285 -0.000000914 31 6 0.000000015 -0.000000125 -0.000001132 32 1 0.000000047 -0.000000263 -0.000000285 33 1 0.000000206 -0.000000270 0.000000376 34 1 0.000000283 -0.000000492 0.000000407 35 1 -0.000000392 0.000000490 -0.000000586 36 1 -0.000000415 0.000000498 -0.000000470 37 1 -0.000000334 0.000000188 -0.000000973 38 1 -0.000000104 0.000000484 0.000000527 39 1 -0.000000341 0.000000924 0.000000474 40 1 0.000000152 0.000000137 0.000000678 41 1 -0.000000485 0.000001255 0.000000804 42 1 0.000000412 -0.000000389 0.000001257 43 1 0.000000496 -0.000001089 -0.000000830 44 1 0.000000096 0.000000538 0.000001760 45 1 0.000000299 -0.000001074 -0.000001079 46 1 -0.000000237 0.000000190 -0.000000518 47 1 0.000000185 -0.000000911 -0.000001225 48 1 -0.000000361 0.000000338 -0.000000632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001760 RMS 0.000000599 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 0.000000066 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= -3.37D-11 DEPred=-2.05D-11 R= 1.64D+00 Trust test= 1.64D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-8.16434428D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664416D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003064 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 -0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59496 0.00000 0.00000 -0.00000 -0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 -0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 -0.00000 0.00000 -0.00000 -0.00000 2.09060 A4 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 -0.00000 0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 -0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 -0.00000 0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 -0.00000 0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 -0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 0.00000 0.00000 -0.00000 -0.00000 1.91038 A20 1.88471 -0.00000 0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 -0.00000 0.00000 0.00000 0.00000 1.91835 A22 1.90272 -0.00000 0.00000 -0.00000 -0.00000 1.90272 A23 1.88349 0.00000 0.00000 -0.00000 -0.00000 1.88349 A24 1.89623 0.00000 0.00000 0.00000 0.00000 1.89623 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90749 0.00000 0.00000 0.00000 0.00000 1.90749 A27 2.14424 0.00000 0.00000 0.00000 0.00000 2.14424 A28 2.10457 -0.00000 0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 0.00000 0.00000 0.00000 0.00000 2.03435 A30 1.91942 -0.00000 0.00000 -0.00000 -0.00000 1.91942 A31 1.92874 -0.00000 0.00000 0.00000 0.00000 1.92874 A32 1.92369 0.00000 0.00000 0.00000 0.00000 1.92369 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89706 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89485 -0.00000 0.00000 -0.00000 -0.00000 1.89485 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A38 2.17768 -0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04553 -0.00000 0.00000 -0.00000 -0.00000 2.04553 A41 2.15578 -0.00000 0.00000 -0.00000 -0.00000 2.15577 A42 2.13192 -0.00000 0.00000 -0.00000 -0.00000 2.13191 A43 2.05488 -0.00000 0.00000 -0.00000 -0.00000 2.05488 A44 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637 A45 2.00160 -0.00000 0.00000 0.00000 0.00000 2.00160 A46 2.07282 -0.00000 0.00000 0.00000 0.00000 2.07282 A47 2.20865 0.00000 0.00000 -0.00000 -0.00000 2.20865 A48 2.04913 0.00000 0.00000 -0.00000 -0.00000 2.04913 A49 2.11211 -0.00000 0.00000 -0.00000 -0.00000 2.11211 A50 2.12194 0.00000 0.00000 0.00000 0.00000 2.12194 A51 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12322 -0.00000 0.00000 0.00000 0.00000 2.12322 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 1.92807 -0.00000 0.00000 -0.00000 -0.00000 1.92807 A55 2.14072 0.00000 0.00000 0.00000 0.00000 2.14073 A56 2.21437 -0.00000 0.00000 -0.00000 -0.00000 2.21437 A57 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A58 2.11025 0.00000 0.00000 0.00000 0.00000 2.11025 A59 2.25088 -0.00000 0.00000 -0.00000 -0.00000 2.25088 A60 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 A61 2.08615 -0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A63 2.12607 0.00000 0.00000 -0.00000 -0.00000 2.12607 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.07631 -0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 0.00000 0.00000 0.00000 0.00000 2.00532 A67 2.12209 -0.00000 0.00000 0.00000 0.00000 2.12209 A68 2.15574 -0.00000 0.00000 -0.00000 -0.00000 2.15574 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 0.00000 0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 -0.00000 0.00000 -0.00000 -0.00000 2.10427 A75 2.09013 0.00000 0.00000 0.00000 0.00000 2.09013 A76 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A77 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A78 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10278 -0.00000 0.00000 -0.00000 -0.00000 2.10278 A80 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A81 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A82 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A83 2.09586 -0.00000 0.00000 -0.00000 -0.00000 2.09586 A84 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D1 0.00525 0.00000 0.00000 0.00001 0.00001 0.00527 D2 -3.12107 0.00000 0.00000 0.00000 0.00000 -3.12107 D3 -0.00477 -0.00000 0.00000 -0.00001 -0.00001 -0.00478 D4 3.12495 -0.00000 0.00000 -0.00001 -0.00001 3.12494 D5 -2.84355 -0.00000 0.00000 0.00000 0.00000 -2.84355 D6 -0.75946 0.00000 0.00000 0.00001 0.00001 -0.75946 D7 1.35325 -0.00000 0.00000 0.00000 0.00000 1.35325 D8 3.00371 -0.00000 0.00000 0.00001 0.00001 3.00372 D9 0.01494 -0.00000 0.00000 -0.00000 -0.00000 0.01494 D10 -1.01660 -0.00000 0.00000 0.00000 0.00000 -1.01660 D11 1.06003 -0.00000 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-0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 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=-2.472094D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748936 -1.664392 2.622772 2 9 0 -3.555856 -0.969136 1.768337 3 9 0 -6.961810 -0.892988 -1.449291 4 8 0 -0.770955 0.251590 -1.224662 5 7 0 -2.109165 1.983784 0.749140 6 7 0 1.548945 -1.080078 0.259551 7 7 0 -1.832917 2.689716 -0.368498 8 7 0 -3.694806 3.487544 0.625647 9 7 0 8.590529 0.980000 -1.725807 10 6 0 -1.492862 -0.226085 -0.115075 11 6 0 -0.877928 -1.596629 0.293747 12 6 0 -1.355133 0.789131 1.047529 13 6 0 -2.971501 -0.419452 -0.464913 14 6 0 -0.803467 -2.546283 -0.903090 15 6 0 0.481908 -1.425984 0.908982 16 6 0 -3.932429 -0.776911 0.480844 17 6 0 -3.422346 -0.231629 -1.772448 18 6 0 2.645811 -0.977208 1.082637 19 6 0 -5.275403 -0.941799 0.182405 20 6 0 -4.759809 -0.387373 -2.124196 21 6 0 -3.227283 2.461618 1.316807 22 6 0 2.399121 -1.256200 2.404364 23 6 0 -5.667103 -0.739848 -1.134733 24 6 0 3.931035 -0.573824 0.499592 25 6 0 -2.812040 3.580257 -0.395619 26 6 0 5.129832 -0.655483 1.223749 27 6 0 3.964123 -0.089719 -0.816938 28 6 0 6.329469 -0.255683 0.656724 29 6 0 5.158986 0.311301 -1.394557 30 6 0 6.349581 0.232047 -0.658457 31 6 0 7.584880 0.644224 -1.247514 32 1 0 -1.542631 -2.019850 1.054490 33 1 0 -0.300456 1.052195 1.158494 34 1 0 -1.726044 0.385129 1.988280 35 1 0 -0.126065 -2.143099 -1.657133 36 1 0 -1.792347 -2.676708 -1.350645 37 1 0 -0.432890 -3.524757 -0.586507 38 1 0 -0.969627 1.204759 -1.298563 39 1 0 -2.689630 0.037791 -2.525141 40 1 0 -5.988800 -1.215303 0.951089 41 1 0 -5.101274 -0.239684 -3.142958 42 1 0 -3.649760 2.040217 2.217959 43 1 0 3.081135 -1.233098 3.242844 44 1 0 -2.880750 4.322625 -1.178482 45 1 0 5.131369 -1.047045 2.236268 46 1 0 3.035142 -0.032086 -1.374369 47 1 0 7.254506 -0.322892 1.220353 48 1 0 5.179376 0.688116 -2.412229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443498 0.000000 3 F 8.753992 4.686091 0.000000 4 O 4.558926 4.266602 6.299779 0.000000 5 N 4.998843 3.442588 6.054509 2.947405 0.000000 6 N 2.562469 5.324259 8.682632 3.059112 4.796740 7 N 5.879789 4.574033 6.348971 2.793785 1.350469 8 N 7.090684 4.602939 5.845318 4.737504 2.188791 9 N 9.348451 12.788388 15.667157 9.403144 11.027982 10 C 3.819711 2.890555 5.668712 1.407305 2.451574 11 C 2.841767 3.120811 6.367646 2.394352 3.813487 12 C 3.595591 2.907619 6.363841 2.406879 1.443882 13 C 4.992527 2.372979 4.137125 2.422792 2.827205 14 C 3.952138 4.147235 6.399759 2.816480 4.995620 15 C 1.750776 4.153401 7.826524 2.989374 4.285525 16 C 5.224046 1.355136 3.593891 3.736507 3.319294 17 C 6.226585 3.619240 3.615195 2.750172 3.604289 18 C 2.538183 6.239465 9.936002 4.302077 5.611460 19 C 6.539893 2.339395 2.347080 4.867656 4.348022 20 C 7.383140 4.115795 2.357955 4.138647 4.572129 21 C 5.877059 3.475904 5.731612 4.168553 1.341924 22 C 1.713894 5.995723 10.129640 5.049024 5.793263 23 C 7.492609 3.596909 1.341144 4.996329 4.860665 24 C 3.977812 7.603915 11.070415 5.075733 6.564118 25 C 7.021223 5.092440 6.191990 3.991662 2.086440 26 C 4.708228 8.708394 12.385853 6.452657 7.719718 27 C 4.964739 8.000444 10.973656 4.764839 6.605819 28 C 6.082118 9.973182 13.472178 7.362945 8.731226 29 C 6.284174 9.359054 12.180599 5.932674 7.760067 30 C 6.762409 10.268878 13.382237 7.143039 8.752159 31 C 8.187732 11.653939 14.629079 8.365086 9.987770 32 H 2.799489 2.380473 6.075051 3.308997 4.055032 33 H 3.259629 3.880119 7.413361 2.557688 2.075297 34 H 3.275461 2.287055 6.392474 3.354552 2.058627 35 H 4.394585 4.987535 6.952222 2.517429 5.172426 36 H 4.823997 3.969107 5.469437 3.103875 5.121489 37 H 3.893217 4.672195 7.092066 3.844779 5.910826 38 H 5.153869 4.562925 6.350553 0.976455 2.469517 39 H 6.420450 4.494241 4.502813 2.327718 3.852887 40 H 6.956529 2.578315 2.610069 5.840511 5.032545 41 H 8.336570 5.200119 2.599406 4.761604 5.389337 42 H 5.765113 3.044205 5.746485 4.830977 2.129330 43 H 2.451460 6.803933 11.090201 6.082886 6.595915 44 H 7.966714 6.094444 6.628047 4.585487 3.127499 45 H 4.442547 8.700168 12.643262 6.964332 7.988918 46 H 4.885519 7.361788 10.034232 3.819588 5.919198 47 H 6.788877 10.843517 14.476038 8.409290 9.655109 48 H 7.107344 9.824862 12.281513 6.083364 8.049586 6 7 8 9 10 6 N 0.000000 7 N 5.103213 0.000000 8 N 6.963772 2.256432 0.000000 9 N 7.600624 10.649584 12.757217 0.000000 10 C 3.181546 2.946482 4.380442 10.282212 0.000000 11 C 2.481472 4.441095 5.821836 10.018448 1.556813 12 C 3.542389 2.417774 3.596316 10.326859 1.549606 13 C 4.625549 3.312491 4.120329 11.714473 1.531715 14 C 3.005883 5.362951 6.863232 10.067706 2.545496 15 C 1.296140 4.891764 6.455074 8.858929 2.527482 16 C 5.494209 4.140874 4.273524 12.836687 2.570995 17 C 5.437152 3.609933 4.433660 12.073914 2.543585 18 C 1.375197 5.967506 7.768287 6.859861 4.373478 19 C 6.826185 5.034095 4.723752 14.127940 3.861135 20 C 6.779563 4.595395 4.869379 13.426092 3.838689 21 C 6.039350 2.199213 1.322424 12.292818 3.504604 22 C 2.313879 6.416320 7.924828 7.771257 4.749340 23 C 7.357386 5.200962 4.985953 14.373146 4.327580 24 C 2.447093 6.680375 8.640836 5.392371 5.469679 25 C 6.416086 1.323813 1.353091 11.770697 4.038215 26 C 3.732655 7.887045 9.767120 4.832299 6.770295 27 C 2.823602 6.444535 8.575375 4.834664 5.503625 28 C 4.867319 8.737906 10.700412 3.509382 7.860370 29 C 4.207661 7.456296 9.620778 3.511748 6.795067 30 C 5.060684 8.548537 10.636583 2.592396 7.874583 31 C 6.455771 9.677376 11.782382 1.163116 9.189410 32 H 3.327602 4.928405 5.928504 10.927492 2.141950 33 H 2.962258 2.713229 4.211468 9.347407 2.162825 34 H 3.982572 3.298021 3.918900 10.980892 2.202738 35 H 2.758505 5.284886 7.046356 9.259453 2.814431 36 H 4.038092 5.455709 6.747079 11.014371 2.760774 37 H 3.258825 6.373953 7.828268 10.149529 3.496716 38 H 3.740509 1.953301 4.042313 9.572337 1.929180 39 H 5.193232 3.523886 4.778978 11.347629 2.703758 40 H 7.570608 5.853362 5.242623 14.984724 4.725327 41 H 7.517229 5.192415 5.483864 13.818879 4.710510 42 H 6.371666 3.226844 2.152265 12.903566 3.902740 43 H 3.357239 7.251080 8.663000 7.742010 5.762911 44 H 7.132976 2.102480 2.148238 11.960893 4.873175 45 H 4.091732 8.321627 10.052760 5.636731 7.076950 46 H 2.444742 5.667272 7.853665 5.657752 4.703857 47 H 5.835230 9.704716 11.608641 3.487455 8.849248 48 H 4.841999 7.573341 9.788596 3.491752 7.115578 11 12 13 14 15 11 C 0.000000 12 C 2.547109 0.000000 13 C 2.518801 2.522062 0.000000 14 C 1.529642 3.903106 3.068515 0.000000 15 C 1.502261 2.881085 3.850549 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851799 4.482294 17 C 3.550556 3.642470 1.395775 3.601657 4.884644 18 C 3.663709 4.373641 5.853221 4.278157 2.216762 19 C 4.447357 4.371851 2.449456 4.873488 5.823142 20 C 4.730513 4.799565 2.439733 4.669543 6.144468 21 C 4.799530 2.524811 3.397133 5.990150 5.388679 22 C 3.912754 4.485399 6.146257 4.781227 2.437355 23 C 5.070584 5.068839 2.795994 5.193440 6.515972 24 C 4.920836 5.486479 6.971306 5.317295 3.576347 25 C 5.569215 3.463472 4.003486 6.467332 6.133068 26 C 6.151734 6.646257 8.278822 6.580472 4.721858 27 C 5.191325 5.704656 6.952376 5.363958 4.109772 28 C 7.340059 7.765145 9.369789 7.652363 5.968854 29 C 6.552472 6.973224 8.216024 6.630096 5.495408 30 C 7.515826 7.910964 9.345827 7.677569 6.295675 31 C 8.889096 9.231038 10.638659 8.981222 7.706391 32 H 1.095297 2.815240 2.628979 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177583 2.610694 34 H 2.741916 1.088946 2.866473 4.219519 3.052878 35 H 2.160986 4.174180 3.533958 1.090877 2.732916 36 H 2.169506 4.237267 2.696318 1.093251 3.441287 37 H 2.165775 4.704278 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709342 3.775491 3.728408 39 H 3.728233 3.887077 2.129099 3.586935 4.898418 40 H 5.167061 5.049547 3.426737 5.665435 6.474273 41 H 5.611496 5.714212 3.426394 5.367360 6.999817 42 H 4.961077 2.863640 3.702405 6.235247 5.549652 43 H 4.950102 5.346896 7.144500 5.831240 3.498585 44 H 6.419994 4.446146 4.796323 7.181424 6.979361 45 H 6.339329 6.845390 8.564273 6.879358 4.850029 46 H 4.532386 5.080797 6.087440 4.612831 3.698060 47 H 8.283568 8.682877 10.364395 8.624582 6.868905 48 H 7.016645 7.394589 8.453139 6.966582 6.129117 16 17 18 19 20 16 C 0.000000 17 C 2.373783 0.000000 18 C 6.608745 6.747587 0.000000 19 C 1.385581 2.785609 7.972284 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418206 4.103062 6.809816 4.130970 4.722911 22 C 6.634619 7.237747 1.373191 7.995891 8.515456 23 C 2.370772 2.388284 8.606835 1.388908 1.387969 24 C 7.866108 7.703991 1.467808 9.219247 9.080187 25 C 4.583489 4.098610 7.262497 5.181821 4.745933 26 C 9.093471 9.071747 2.508740 10.461132 10.444406 27 C 8.031936 7.449367 2.476685 9.332394 8.826354 28 C 10.276632 10.049844 3.777743 11.634810 11.433414 29 C 9.346398 8.606790 3.756700 10.627020 9.970106 30 C 10.394024 9.846143 4.267507 11.714317 11.222773 31 C 11.732658 11.054488 5.696758 13.036374 12.418701 32 H 2.754106 3.837010 4.316357 3.981999 4.808250 33 H 4.122629 4.470439 3.578369 5.447832 5.721385 34 H 2.913903 4.171439 4.667898 4.197603 5.168457 35 H 4.574475 3.812150 4.068038 5.598456 4.977179 36 H 3.397577 2.968708 5.339139 4.182324 3.826913 37 H 4.575660 4.603042 4.330641 5.541915 5.561465 38 H 3.983906 2.881598 4.847937 5.033954 4.193094 39 H 3.353242 1.084438 6.520216 3.869965 2.151084 40 H 2.154525 3.869361 8.638895 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321698 4.597428 7.073049 3.959623 5.097030 43 H 7.551611 8.273534 2.218441 8.904093 9.539433 44 H 5.464857 4.624646 7.983970 5.941426 5.158423 45 H 9.236175 9.481601 2.741121 10.608032 10.829785 46 H 7.248698 6.472823 2.661148 8.503898 7.838988 47 H 11.220540 11.088750 4.656948 12.588051 12.471325 48 H 9.671669 8.674381 4.626699 10.894548 10.001352 21 22 23 24 25 21 C 0.000000 22 C 6.830913 0.000000 23 C 4.712977 8.823593 0.000000 24 C 7.818137 2.537824 9.737701 0.000000 25 C 2.087147 7.641166 5.230772 7.970373 0.000000 26 C 8.919997 3.035044 11.051848 1.402920 9.145336 27 C 7.923289 3.766523 9.658373 1.403105 7.717682 28 C 9.957457 4.416211 12.139254 2.424540 9.969406 29 C 9.072203 4.950325 10.880102 2.424688 8.673015 30 C 10.029406 5.215543 12.065327 2.799977 9.757812 31 C 11.259731 6.621172 13.324543 4.229256 10.837064 32 H 4.794832 4.235886 4.841733 5.688578 5.922450 33 H 3.252361 3.764120 6.105015 4.580786 3.887726 34 H 2.648849 4.459156 5.152740 5.927758 4.131731 35 H 6.298039 4.864042 5.739784 4.855321 6.446913 36 H 5.964623 5.803993 4.337255 6.372016 6.411042 37 H 6.875166 4.702334 5.954263 5.378797 7.495199 38 H 3.676529 5.578212 5.086710 5.514817 3.138914 39 H 4.574338 7.202070 3.376877 7.304539 4.135083 40 H 4.612968 8.512984 2.163377 9.950802 5.907861 41 H 5.540612 9.384136 2.145529 9.744866 5.232630 42 H 1.080805 6.891304 4.799893 8.200880 3.147107 43 H 7.560204 1.081076 9.794802 2.946591 8.434234 44 H 3.132076 8.475678 5.778780 8.555207 1.081067 45 H 9.111707 2.745393 11.316582 2.163512 9.562244 46 H 7.258026 4.022660 8.734267 2.146587 6.942370 47 H 10.845769 5.084065 13.141091 3.409975 10.917018 48 H 9.366053 5.891498 11.014408 3.410213 8.734640 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812628 6.127968 8.077157 7.506248 8.384047 33 H 5.692842 4.836624 6.776299 6.072273 6.942402 34 H 6.976418 6.361818 8.189932 7.671549 8.499669 35 H 6.175510 4.653163 7.112678 5.833076 6.969409 36 H 7.656984 6.333585 8.709465 7.566449 8.673579 37 H 6.515646 5.584470 7.613276 6.829156 7.753752 38 H 6.857548 5.123429 7.696288 6.194140 7.411256 39 H 8.699356 6.870710 9.568414 7.934343 9.231987 40 H 11.136054 10.171211 12.359097 11.493724 12.526815 41 H 11.131781 9.360250 12.045735 10.422735 11.726779 42 H 9.237774 8.468674 10.358264 9.676436 10.560779 43 H 2.933860 4.309154 4.265563 5.311132 5.296181 44 H 9.732507 8.151797 10.447825 8.987478 10.109514 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254323 3.315310 0.000000 34 H 9.860568 2.586412 1.779276 0.000000 35 H 8.209484 3.061821 4.262402 4.716026 0.000000 36 H 9.948448 2.505692 4.735634 4.530746 1.776280 37 H 9.061014 2.487798 4.900108 4.856849 1.774644 38 H 8.573004 4.032778 2.551117 3.470922 3.471070 39 H 10.371387 4.285237 4.506255 4.628186 3.475858 40 H 13.875752 4.519558 6.127138 4.669929 6.483463 41 H 12.857391 5.783727 6.574139 6.173506 5.530223 42 H 11.839570 4.719936 3.649176 2.548088 6.703200 43 H 6.631091 5.175624 4.582820 5.225090 5.926551 44 H 11.093459 6.855926 4.776514 5.183204 7.044358 45 H 4.584413 6.847279 5.922257 7.009760 6.633289 46 H 4.601479 5.550366 4.326346 5.843831 3.811766 47 H 2.671109 8.960848 7.679332 9.041089 8.128094 48 H 2.673002 8.033468 6.550662 8.193968 6.060829 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812841 0.000000 39 H 3.090803 4.641436 2.413445 0.000000 40 H 5.004388 6.210145 6.009137 4.953679 0.000000 41 H 4.483355 6.254674 4.749602 2.504938 4.301251 42 H 6.199540 7.013003 4.499670 5.237227 4.204103 43 H 6.850910 5.680141 6.555624 8.257514 9.355008 44 H 7.085543 8.241593 3.658948 4.495533 6.698036 45 H 7.966153 6.713278 7.401879 9.220408 11.195453 46 H 5.504474 4.984649 4.192100 5.839707 9.393576 47 H 9.695155 8.521312 8.735848 10.632247 13.276071 48 H 7.813701 7.251145 6.270360 7.896641 11.817913 41 42 43 44 45 41 H 0.000000 42 H 6.003688 0.000000 43 H 10.426752 7.554464 0.000000 44 H 5.441007 4.163721 9.271367 0.000000 45 H 11.588568 9.308047 2.291565 10.231712 0.000000 46 H 8.329001 7.866839 4.771079 7.348446 4.296628 47 H 13.103843 11.201898 4.726095 11.404327 2.462558 48 H 10.348263 10.060838 6.330365 8.927342 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864654 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3643951837 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3100513256 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= 0.000001 -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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 953. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2406 912. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 953. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1332 231. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000191 -0.000000185 -0.000000513 2 9 0.000000254 -0.000000248 0.000000173 3 9 -0.000000260 0.000000899 0.000000905 4 8 0.000000027 0.000000494 0.000000311 5 7 0.000000449 -0.000000083 0.000001138 6 7 0.000000040 0.000000234 -0.000000662 7 7 -0.000000053 0.000000034 0.000000952 8 7 0.000000120 -0.000000239 0.000001587 9 7 -0.000000070 -0.000000087 -0.000001158 10 6 -0.000000053 0.000000098 0.000000004 11 6 -0.000000190 -0.000000026 -0.000000260 12 6 0.000000178 -0.000000292 0.000000575 13 6 -0.000000309 0.000000267 0.000000481 14 6 -0.000000293 0.000000300 -0.000000685 15 6 0.000000118 -0.000000929 -0.000000406 16 6 0.000000042 0.000000143 0.000000350 17 6 -0.000000262 0.000000707 0.000000618 18 6 0.000000064 -0.000000331 -0.000000677 19 6 0.000000227 0.000000299 0.000000810 20 6 -0.000000214 0.000000981 0.000000647 21 6 0.000000358 -0.000000072 0.000001251 22 6 0.000000419 -0.000001344 -0.000000828 23 6 -0.000000477 0.000000692 0.000000615 24 6 0.000000058 -0.000000359 -0.000000740 25 6 0.000000441 0.000000687 0.000001578 26 6 0.000000038 -0.000000789 -0.000000960 27 6 -0.000000119 -0.000000082 -0.000000634 28 6 0.000000186 -0.000000621 -0.000001027 29 6 -0.000000222 0.000000005 -0.000000799 30 6 -0.000000059 -0.000000250 -0.000001000 31 6 -0.000000292 -0.000000255 -0.000000926 32 1 0.000000022 -0.000000138 -0.000000341 33 1 0.000000325 -0.000000377 0.000000356 34 1 0.000000435 -0.000000446 0.000000403 35 1 -0.000000431 0.000000451 -0.000000573 36 1 -0.000000374 0.000000505 -0.000000460 37 1 -0.000000334 0.000000188 -0.000000890 38 1 -0.000000111 0.000000373 0.000000536 39 1 -0.000000458 0.000000881 0.000000458 40 1 0.000000011 0.000000140 0.000000599 41 1 -0.000000544 0.000001256 0.000000743 42 1 0.000000617 -0.000000377 0.000001119 43 1 0.000000415 -0.000001248 -0.000000859 44 1 0.000000138 0.000000546 0.000001677 45 1 0.000000291 -0.000000988 -0.000001160 46 1 -0.000000215 0.000000154 -0.000000455 47 1 0.000000190 -0.000000867 -0.000001265 48 1 -0.000000316 0.000000298 -0.000000609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001677 RMS 0.000000602 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 0.000000074 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= 1.18D-11 DEPred=-2.47D-11 R=-4.78D-01 Trust test=-4.78D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.22080499D-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= 2.19664430D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 -0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 -0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 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2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 -0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.443796D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748930 -1.664377 2.622769 2 9 0 -3.555852 -0.969136 1.768334 3 9 0 -6.961810 -0.892985 -1.449290 4 8 0 -0.770953 0.251602 -1.224661 5 7 0 -2.109166 1.983782 0.749152 6 7 0 1.548945 -1.080070 0.259548 7 7 0 -1.832924 2.689721 -0.368483 8 7 0 -3.694825 3.487525 0.625659 9 7 0 8.590538 0.979975 -1.725811 10 6 0 -1.492861 -0.226080 -0.115077 11 6 0 -0.877927 -1.596625 0.293739 12 6 0 -1.355130 0.789130 1.047532 13 6 0 -2.971501 -0.419446 -0.464915 14 6 0 -0.803464 -2.546275 -0.903101 15 6 0 0.481908 -1.425981 0.908977 16 6 0 -3.932427 -0.776909 0.480842 17 6 0 -3.422347 -0.231621 -1.772449 18 6 0 2.645810 -0.977203 1.082635 19 6 0 -5.275401 -0.941798 0.182404 20 6 0 -4.759810 -0.387366 -2.124196 21 6 0 -3.227292 2.461601 1.316818 22 6 0 2.399119 -1.256201 2.404360 23 6 0 -5.667103 -0.739844 -1.134733 24 6 0 3.931036 -0.573821 0.499592 25 6 0 -2.812054 3.580255 -0.395600 26 6 0 5.129827 -0.655448 1.223763 27 6 0 3.964132 -0.089754 -0.816952 28 6 0 6.329466 -0.255655 0.656737 29 6 0 5.158996 0.311260 -1.394572 30 6 0 6.349586 0.232036 -0.658459 31 6 0 7.584887 0.644206 -1.247516 32 1 0 -1.542631 -2.019849 1.054480 33 1 0 -0.300453 1.052196 1.158493 34 1 0 -1.726035 0.385123 1.988283 35 1 0 -0.126060 -2.143088 -1.657142 36 1 0 -1.792342 -2.676698 -1.350658 37 1 0 -0.432888 -3.524750 -0.586520 38 1 0 -0.969627 1.204771 -1.298558 39 1 0 -2.689633 0.037802 -2.525143 40 1 0 -5.988797 -1.215305 0.951087 41 1 0 -5.101276 -0.239675 -3.142958 42 1 0 -3.649766 2.040191 2.217966 43 1 0 3.081132 -1.233106 3.242841 44 1 0 -2.880770 4.322625 -1.178461 45 1 0 5.131359 -1.046978 2.236294 46 1 0 3.035155 -0.032144 -1.374392 47 1 0 7.254499 -0.322838 1.220376 48 1 0 5.179394 0.688044 -2.412255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443486 0.000000 3 F 8.753983 4.686091 0.000000 4 O 4.558918 4.266601 6.299782 0.000000 5 N 4.998822 3.442580 6.054510 2.947405 0.000000 6 N 2.562469 5.324255 8.682631 3.059110 4.796736 7 N 5.879773 4.574025 6.348968 2.793787 1.350469 8 N 7.090663 4.602917 5.845295 4.737500 2.188791 9 N 9.348452 12.788388 15.667163 9.403148 11.027998 10 C 3.819702 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120810 6.367644 2.394352 3.813485 12 C 3.595572 2.907616 6.363843 2.406878 1.443882 13 C 4.992519 2.372978 4.137125 2.422794 2.827204 14 C 3.952142 4.147236 6.399759 2.816483 4.995620 15 C 1.750776 4.153397 7.826522 2.989373 4.285521 16 C 5.224036 1.355136 3.593890 3.736508 3.319289 17 C 6.226579 3.619240 3.615195 2.750176 3.604292 18 C 2.538183 6.239460 9.936001 4.302075 5.611456 19 C 6.539883 2.339395 2.347080 4.867658 4.348019 20 C 7.383133 4.115794 2.357955 4.138651 4.572132 21 C 5.877036 3.475885 5.731599 4.168550 1.341924 22 C 1.713894 5.995716 10.129637 5.049021 5.793258 23 C 7.492600 3.596909 1.341143 4.996332 4.860666 24 C 3.977812 7.603911 11.070416 5.075733 6.564119 25 C 7.021205 5.092426 6.191980 3.991662 2.086440 26 C 4.708228 8.708385 12.385852 6.452652 7.719703 27 C 4.964740 8.000448 10.973662 4.764848 6.605845 28 C 6.082119 9.973175 13.472178 7.362942 8.731216 29 C 6.284175 9.359058 12.180606 5.932683 7.760095 30 C 6.762410 10.268877 13.382241 7.143042 8.752169 31 C 8.187733 11.653939 14.629083 8.365090 9.987784 32 H 2.799490 2.380471 6.075046 3.308996 4.055027 33 H 3.259613 3.880118 7.413362 2.557683 2.075297 34 H 3.275435 2.287056 6.392481 3.354552 2.058628 35 H 4.394588 4.987536 6.952226 2.517433 5.172429 36 H 4.824001 3.969111 5.469439 3.103878 5.121490 37 H 3.893226 4.672194 7.092065 3.844781 5.910825 38 H 5.153858 4.562922 6.350556 0.976454 2.469519 39 H 6.420445 4.494240 4.502813 2.327724 3.852893 40 H 6.956519 2.578316 2.610068 5.840513 5.032541 41 H 8.336563 5.200119 2.599406 4.761609 5.389341 42 H 5.765086 3.044182 5.746471 4.830972 2.129329 43 H 2.451459 6.803926 11.090197 6.082885 6.595912 44 H 7.966697 6.094430 6.628034 4.585487 3.127499 45 H 4.442547 8.700154 12.643258 6.964324 7.988886 46 H 4.885520 7.361797 10.034240 3.819606 5.919243 47 H 6.788877 10.843507 14.476036 8.409284 9.655090 48 H 7.107345 9.824870 12.281522 6.083378 8.049629 6 7 8 9 10 6 N 0.000000 7 N 5.103213 0.000000 8 N 6.963769 2.256432 0.000000 9 N 7.600623 10.649607 12.757247 0.000000 10 C 3.181545 2.946481 4.380433 10.282216 0.000000 11 C 2.481472 4.441094 5.821826 10.018447 1.556813 12 C 3.542383 2.417774 3.596315 10.326866 1.549607 13 C 4.625548 3.312488 4.120312 11.714477 1.531716 14 C 3.005884 5.362952 6.863222 10.067699 2.545497 15 C 1.296140 4.891764 6.455068 8.858929 2.527481 16 C 5.494207 4.140868 4.273502 12.836690 2.570995 17 C 5.437152 3.609934 4.433645 12.073920 2.543586 18 C 1.375198 5.967507 7.768286 6.859862 4.373477 19 C 6.826183 5.034090 4.723727 14.127943 3.861135 20 C 6.779563 4.595395 4.869361 13.426099 3.838689 21 C 6.039346 2.199213 1.322424 12.292840 3.504598 22 C 2.313879 6.416319 7.924825 7.771259 4.749339 23 C 7.357385 5.200959 4.985931 14.373151 4.327580 24 C 2.447093 6.680381 8.640843 5.392371 5.469680 25 C 6.416086 1.323813 1.353091 11.770727 4.038211 26 C 3.732657 7.887034 9.767110 4.832299 6.770291 27 C 2.823598 6.444569 8.575411 4.834664 5.503634 28 C 4.867320 8.737902 10.700410 3.509381 7.860367 29 C 4.207658 7.456332 9.620819 3.511748 6.795075 30 C 5.060683 8.548554 10.636605 2.592396 7.874586 31 C 6.455770 9.677397 11.782409 1.163117 9.189414 32 H 3.327603 4.928401 5.928489 10.927492 2.141949 33 H 2.962251 2.713229 4.211473 9.347413 2.162823 34 H 3.982563 3.298021 3.918900 10.980893 2.202740 35 H 2.758505 5.284891 7.046351 9.259445 2.814432 36 H 4.038092 5.455710 6.747067 11.014364 2.760775 37 H 3.258826 6.373954 7.828257 10.149519 3.496716 38 H 3.740508 1.953304 4.042311 9.572348 1.929180 39 H 5.193234 3.523890 4.778970 11.347638 2.703759 40 H 7.570606 5.853356 5.242596 14.984727 4.725327 41 H 7.517230 5.192417 5.483849 13.818887 4.710510 42 H 6.371658 3.226844 2.152265 12.903583 3.902731 43 H 3.357239 7.251082 8.663001 7.742014 5.762910 44 H 7.132977 2.102480 2.148239 11.960928 4.873171 45 H 4.091737 8.321600 10.052730 5.636731 7.076942 46 H 2.444735 5.667327 7.853719 5.657752 4.703872 47 H 5.835232 9.704702 11.608628 3.487455 8.849243 48 H 4.841995 7.573395 9.788655 3.491753 7.115590 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881080 3.850548 2.488145 0.000000 16 C 3.168108 3.068562 1.394853 3.851800 4.482292 17 C 3.550555 3.642473 1.395775 3.601658 4.884644 18 C 3.663710 4.373636 5.853220 4.278158 2.216762 19 C 4.447356 4.371851 2.449455 4.873489 5.823139 20 C 4.730511 4.799568 2.439733 4.669544 6.144466 21 C 4.799521 2.524810 3.397121 5.990142 5.388673 22 C 3.912754 4.485392 6.146255 4.781227 2.437354 23 C 5.070583 5.068841 2.795994 5.193441 6.515970 24 C 4.920836 5.486476 6.971306 5.317294 3.576347 25 C 5.569211 3.463471 4.003478 6.467330 6.133066 26 C 6.151737 6.646242 8.278818 6.580480 4.721860 27 C 5.191323 5.704672 6.952383 5.363944 4.109771 28 C 7.340061 7.765135 9.369787 7.652368 5.968855 29 C 6.552470 6.973240 8.216032 6.630082 5.495407 30 C 7.515825 7.910968 9.345830 7.677564 6.295675 31 C 8.889095 9.231043 10.638663 8.981215 7.706390 32 H 1.095297 2.815238 2.628976 2.157688 2.114854 33 H 2.845615 1.092639 3.454805 4.177581 2.610691 34 H 2.741913 1.088946 2.866478 4.219518 3.052869 35 H 2.160986 4.174180 3.533961 1.090877 2.732916 36 H 2.169506 4.237268 2.696320 1.093251 3.441287 37 H 2.165775 4.704276 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709343 3.775492 3.728407 39 H 3.728233 3.887081 2.129099 3.586935 4.898419 40 H 5.167060 5.049547 3.426738 5.665437 6.474271 41 H 5.611495 5.714215 3.426394 5.367360 6.999817 42 H 4.961065 2.863638 3.702392 6.235236 5.549642 43 H 4.950101 5.346891 7.144499 5.831238 3.498585 44 H 6.419990 4.446146 4.796313 7.181422 6.979360 45 H 6.339334 6.845362 8.564266 6.879376 4.850032 46 H 4.532380 5.080828 6.087451 4.612805 3.698057 47 H 8.283571 8.682860 10.364391 8.624592 6.868907 48 H 7.016641 7.394616 8.453150 6.966559 6.129115 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608742 6.747587 0.000000 19 C 1.385581 2.785608 7.972281 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418189 4.103055 6.809812 4.130953 4.722902 22 C 6.634615 7.237746 1.373191 7.995886 8.515455 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866107 7.703993 1.467808 9.219246 9.080189 25 C 4.583477 4.098605 7.262498 5.181808 4.745926 26 C 9.093466 9.071747 2.508741 10.461128 10.444406 27 C 8.031942 7.449374 2.476685 9.332399 8.826360 28 C 10.276628 10.049845 3.777743 11.634807 11.433416 29 C 9.346404 8.606798 3.756700 10.627025 9.970113 30 C 10.394025 9.846148 4.267508 11.714319 11.222778 31 C 11.732660 11.054494 5.696758 13.036376 12.418707 32 H 2.754103 3.837006 4.316358 3.981995 4.808245 33 H 4.122629 4.470439 3.578363 5.447832 5.721386 34 H 2.913908 4.171445 4.667886 4.197609 5.168464 35 H 4.574478 3.812153 4.068038 5.598459 4.977182 36 H 3.397581 2.968708 5.339139 4.182327 3.826914 37 H 4.575660 4.603042 4.330642 5.541915 5.561464 38 H 3.983905 2.881602 4.847936 5.033955 4.193098 39 H 3.353242 1.084438 6.520219 3.869964 2.151083 40 H 2.154526 3.869361 8.638891 1.083796 3.413687 41 H 3.845355 2.167294 8.855334 3.403135 1.084567 42 H 3.321679 4.597419 7.073042 3.959604 5.097019 43 H 7.551607 8.273533 2.218441 8.904088 9.539431 44 H 5.464844 4.624639 7.983973 5.941412 5.158413 45 H 9.236166 9.481599 2.741122 10.608025 10.829783 46 H 7.248708 6.472834 2.661148 8.503907 7.838997 47 H 11.220534 11.088749 4.656949 12.588046 12.471325 48 H 9.671678 8.674392 4.626699 10.894557 10.001363 21 22 23 24 25 21 C 0.000000 22 C 6.830907 0.000000 23 C 4.712964 8.823590 0.000000 24 C 7.818139 2.537824 9.737702 0.000000 25 C 2.087147 7.641165 5.230762 7.970381 0.000000 26 C 8.919982 3.035042 11.051847 1.402920 9.145325 27 C 7.923318 3.766526 9.658379 1.403105 7.717719 28 C 9.957450 4.416210 12.139254 2.424540 9.969403 29 C 9.072234 4.950328 10.880109 2.424689 8.673057 30 C 10.029420 5.215544 12.065331 2.799978 9.757833 31 C 11.259749 6.621174 13.324547 4.229256 10.837090 32 H 4.794820 4.235886 4.841728 5.688578 5.922442 33 H 3.252365 3.764116 6.105016 4.580783 3.887728 34 H 2.648849 4.459143 5.152747 5.927750 4.131732 35 H 6.298035 4.864041 5.739788 4.855319 6.446914 36 H 5.964615 5.803992 4.337257 6.372015 6.411038 37 H 6.875157 4.702334 5.954263 5.378796 7.495196 38 H 3.676528 5.578211 5.086712 5.514819 3.138915 39 H 4.574335 7.202072 3.376877 7.304544 4.135083 40 H 4.612950 8.512979 2.163377 9.950801 5.907847 41 H 5.540605 9.384135 2.145529 9.744869 5.232626 42 H 1.080805 6.891295 4.799879 8.200879 3.147107 43 H 7.560201 1.081076 9.794799 2.946593 8.434236 44 H 3.132077 8.475679 5.778768 8.555217 1.081067 45 H 9.111674 2.745388 11.316578 2.163512 9.562215 46 H 7.258072 4.022664 8.734276 2.146586 6.942428 47 H 10.845752 5.084063 13.141089 3.409975 10.917004 48 H 9.366101 5.891502 11.014418 3.410213 8.734701 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812631 6.127966 8.077159 7.506246 8.384046 33 H 5.692824 4.836643 6.776287 6.072290 6.942405 34 H 6.976397 6.361827 8.189915 7.671559 8.499666 35 H 6.175518 4.653147 7.112683 5.833060 6.969403 36 H 7.656992 6.333571 8.709470 7.566435 8.673574 37 H 6.515658 5.584450 7.613284 6.829135 7.753745 38 H 6.857540 5.123448 7.696284 6.194159 7.411263 39 H 8.699358 6.870719 9.568418 7.934353 9.231994 40 H 11.136049 10.171216 12.359093 11.493730 12.526817 41 H 11.131782 9.360257 12.045738 10.422743 11.726785 42 H 9.237757 8.468697 10.358254 9.676462 10.560790 43 H 2.933857 4.309160 4.265563 5.311138 5.296185 44 H 9.732500 8.151838 10.447825 8.987525 10.109539 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395079 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254327 3.315310 0.000000 34 H 9.860567 2.586409 1.779276 0.000000 35 H 8.209477 3.061822 4.262400 4.716025 0.000000 36 H 9.948441 2.505693 4.735634 4.530748 1.776280 37 H 9.061005 2.487798 4.900106 4.856845 1.774644 38 H 8.573013 4.032777 2.551112 3.470922 3.471073 39 H 10.371395 4.285234 4.506256 4.628192 3.475862 40 H 13.875754 4.519555 6.127139 4.669934 6.483466 41 H 12.857398 5.783723 6.574140 6.173513 5.530227 42 H 11.839585 4.719919 3.649180 2.548087 6.703192 43 H 6.631095 5.175623 4.582819 5.225077 5.926549 44 H 11.093490 6.855918 4.776515 5.183204 7.044360 45 H 4.584412 6.847285 5.922226 7.009727 6.633306 46 H 4.601479 5.550361 4.326381 5.843853 3.811734 47 H 2.671109 8.960851 7.679312 9.041065 8.128104 48 H 2.673002 8.033464 6.550691 8.193987 6.060804 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968045 4.812842 0.000000 39 H 3.090802 4.641436 2.413451 0.000000 40 H 5.004392 6.210145 6.009138 4.953679 0.000000 41 H 4.483354 6.254673 4.749606 2.504937 4.301250 42 H 6.199528 7.012989 4.499668 5.237222 4.204082 43 H 6.850909 5.680139 6.555624 8.257516 9.355002 44 H 7.085539 8.241591 3.658949 4.495531 6.698021 45 H 7.966170 6.713306 7.401864 9.220409 11.195444 46 H 5.504450 4.984612 4.192134 5.839719 9.393585 47 H 9.695165 8.521327 8.735838 10.632249 13.276065 48 H 7.813679 7.251113 6.270390 7.896654 11.817923 41 42 43 44 45 41 H 0.000000 42 H 6.003680 0.000000 43 H 10.426751 7.554458 0.000000 44 H 5.441000 4.163721 9.271372 0.000000 45 H 11.588568 9.308013 2.291552 10.231686 0.000000 46 H 8.329010 7.866878 4.771087 7.348508 4.296628 47 H 13.103846 11.201878 4.726092 11.404315 2.462558 48 H 10.348273 10.060879 6.330374 8.927411 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864665 0.0631279 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3652987696 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3109548198 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2033. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3340 2815. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2033. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3303 552. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000512 -0.000001685 -0.000000706 2 9 0.000000186 -0.000000286 0.000000459 3 9 -0.000000282 0.000000904 0.000000879 4 8 -0.000000430 0.000000292 0.000000133 5 7 0.000000192 -0.000000100 0.000000756 6 7 0.000000001 -0.000000743 -0.000000509 7 7 0.000000411 0.000000568 0.000001455 8 7 0.000000778 0.000000651 0.000001847 9 7 -0.000000279 -0.000000151 -0.000001051 10 6 0.000000023 0.000000129 0.000000357 11 6 0.000000021 -0.000000034 -0.000000334 12 6 0.000000241 -0.000000088 0.000000383 13 6 0.000000144 0.000000390 0.000000229 14 6 -0.000000310 0.000000323 -0.000000492 15 6 -0.000000056 0.000000479 -0.000000437 16 6 0.000000004 0.000000108 0.000000457 17 6 -0.000000286 0.000000767 0.000000452 18 6 0.000000180 -0.000000749 -0.000000721 19 6 -0.000000204 0.000000320 0.000000451 20 6 -0.000000477 0.000000899 0.000000703 21 6 0.000000336 -0.000000383 0.000001063 22 6 0.000000167 -0.000000235 -0.000000631 23 6 -0.000000055 0.000000737 0.000000782 24 6 0.000000035 -0.000000543 -0.000000833 25 6 -0.000000288 -0.000000316 0.000001160 26 6 0.000000264 -0.000000675 -0.000001032 27 6 -0.000000148 -0.000000049 -0.000000669 28 6 0.000000044 -0.000000697 -0.000001110 29 6 -0.000000192 0.000000050 -0.000000668 30 6 -0.000000092 -0.000000300 -0.000000895 31 6 -0.000000030 -0.000000142 -0.000001095 32 1 0.000000075 -0.000000287 -0.000000321 33 1 0.000000219 -0.000000291 0.000000378 34 1 0.000000306 -0.000000455 0.000000407 35 1 -0.000000391 0.000000493 -0.000000589 36 1 -0.000000420 0.000000511 -0.000000462 37 1 -0.000000336 0.000000185 -0.000000960 38 1 -0.000000130 0.000000463 0.000000473 39 1 -0.000000327 0.000000936 0.000000458 40 1 0.000000126 0.000000139 0.000000656 41 1 -0.000000493 0.000001254 0.000000794 42 1 0.000000429 -0.000000414 0.000001273 43 1 0.000000464 -0.000001075 -0.000000812 44 1 0.000000132 0.000000522 0.000001789 45 1 0.000000304 -0.000001044 -0.000001086 46 1 -0.000000207 0.000000182 -0.000000494 47 1 0.000000178 -0.000000893 -0.000001249 48 1 -0.000000341 0.000000334 -0.000000638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001847 RMS 0.000000614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000437 RMS 0.000000096 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= -1.14D-11 DEPred=-2.44D-11 R= 4.65D-01 Trust test= 4.65D-01 RLast= 8.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-2.45621328D-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= 2.19664420D-03 Quartic linear search produced a step of -0.34095. Iteration 1 RMS(Cart)= 0.00001230 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 -0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 -0.00000 0.00000 0.00000 2.53587 R10 2.44935 -0.00000 -0.00000 0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 -0.00000 0.00000 0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 -0.00000 0.00000 2.49902 R14 2.55697 -0.00000 -0.00000 0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 -0.00000 0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 -0.00000 0.00000 2.94195 R17 2.92833 0.00000 -0.00000 0.00000 0.00000 2.92833 R18 2.89452 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 -0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 -0.00000 0.00000 0.00000 2.83886 R21 2.06981 0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 -0.00000 -0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 0.00000 0.00000 -0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 -0.00000 -0.00000 0.00000 -0.00000 2.06574 R29 2.61837 0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 -0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59496 -0.00000 -0.00000 0.00000 0.00000 2.59496 R33 2.77375 0.00000 -0.00000 0.00000 0.00000 2.77375 R34 2.62466 -0.00000 -0.00000 0.00000 0.00000 2.62466 R35 2.04808 -0.00000 -0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 -0.00000 -0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 -0.00000 0.00000 -0.00000 2.04954 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 0.00000 0.00000 -0.00000 0.00000 2.04294 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 -0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 0.00000 2.61995 R46 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 -0.00000 -0.00000 0.00000 0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 0.00000 0.00000 -0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 -0.00000 0.00000 0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 -0.00000 -0.00000 -0.00000 -0.00000 2.09059 A4 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 0.00000 0.00000 -0.00000 -0.00000 2.26832 A6 1.95702 0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 0.00000 -0.00000 0.00000 0.00000 1.78985 A8 1.78952 -0.00000 0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 -0.00000 -0.00000 0.00000 -0.00000 1.87889 A10 1.90030 0.00000 0.00000 -0.00000 0.00000 1.90030 A11 1.93689 -0.00000 -0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 -0.00000 0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 -0.00000 -0.00000 0.00000 0.00000 1.91757 A15 1.93940 -0.00000 -0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 -0.00000 0.00000 -0.00000 -0.00000 1.92505 A19 1.91038 0.00000 -0.00000 -0.00000 -0.00000 1.91038 A20 1.88471 -0.00000 -0.00000 0.00000 -0.00000 1.88470 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1.92199 A58 2.11025 0.00000 0.00000 -0.00000 -0.00000 2.11025 A59 2.25088 -0.00000 -0.00000 0.00000 0.00000 2.25088 A60 2.06926 -0.00000 -0.00000 -0.00000 -0.00000 2.06926 A61 2.08615 -0.00000 -0.00000 0.00000 0.00000 2.08615 A62 2.12777 0.00000 0.00000 -0.00000 0.00000 2.12777 A63 2.12607 0.00000 -0.00000 0.00000 0.00000 2.12607 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.07631 -0.00000 0.00000 -0.00000 -0.00000 2.07631 A66 2.00532 0.00000 0.00000 0.00000 0.00000 2.00532 A67 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A68 2.15574 -0.00000 -0.00000 0.00000 -0.00000 2.15574 A69 2.10797 0.00000 -0.00000 0.00000 0.00000 2.10797 A70 2.09860 0.00000 -0.00000 0.00000 0.00000 2.09860 A71 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A72 2.10719 -0.00000 -0.00000 0.00000 0.00000 2.10719 A73 2.07171 0.00000 0.00000 -0.00000 -0.00000 2.07171 A74 2.10427 -0.00000 -0.00000 0.00000 0.00000 2.10427 A75 2.09013 0.00000 0.00000 0.00000 0.00000 2.09013 A76 2.10304 -0.00000 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0.00000 3.13945 D101 -3.12983 0.00000 0.00000 -0.00000 -0.00000 -3.12983 D102 0.02595 0.00000 0.00000 -0.00000 -0.00000 0.02595 D103 0.00896 -0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11844 -0.00000 0.00000 -0.00000 -0.00000 -3.11845 D105 3.13140 -0.00000 -0.00000 0.00000 -0.00000 3.13140 D106 -0.00692 -0.00000 -0.00000 0.00000 0.00000 -0.00691 D107 -0.00746 -0.00000 -0.00000 0.00000 0.00000 -0.00746 D108 3.13740 0.00000 -0.00000 0.00000 0.00000 3.13741 D109 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13922 D111 3.12324 0.00000 -0.00000 0.00000 0.00000 3.12324 D112 -0.01164 -0.00000 -0.00000 0.00000 0.00000 -0.01164 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13818 D115 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D116 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D117 -0.00189 -0.00000 -0.00000 0.00000 -0.00000 -0.00189 D118 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D119 3.13304 0.00000 -0.00000 0.00000 0.00000 3.13304 D120 -0.00560 -0.00000 -0.00000 0.00000 0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 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=-1.527879D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664406 2.622762 2 9 0 -3.555853 -0.969128 1.768337 3 9 0 -6.961811 -0.892979 -1.449287 4 8 0 -0.770955 0.251603 -1.224662 5 7 0 -2.109163 1.983784 0.749155 6 7 0 1.548945 -1.080073 0.259547 7 7 0 -1.832921 2.689725 -0.368479 8 7 0 -3.694826 3.487522 0.625661 9 7 0 8.590536 0.979985 -1.725808 10 6 0 -1.492860 -0.226079 -0.115076 11 6 0 -0.877927 -1.596625 0.293736 12 6 0 -1.355127 0.789131 1.047533 13 6 0 -2.971501 -0.419443 -0.464913 14 6 0 -0.803465 -2.546271 -0.903107 15 6 0 0.481908 -1.425986 0.908974 16 6 0 -3.932427 -0.776903 0.480845 17 6 0 -3.422347 -0.231620 -1.772447 18 6 0 2.645811 -0.977210 1.082634 19 6 0 -5.275402 -0.941791 0.182407 20 6 0 -4.759810 -0.387364 -2.124195 21 6 0 -3.227293 2.461598 1.316818 22 6 0 2.399121 -1.256217 2.404358 23 6 0 -5.667103 -0.739839 -1.134731 24 6 0 3.931036 -0.573825 0.499592 25 6 0 -2.812056 3.580252 -0.395600 26 6 0 5.129824 -0.655429 1.223771 27 6 0 3.964135 -0.089776 -0.816958 28 6 0 6.329463 -0.255633 0.656745 29 6 0 5.158998 0.311241 -1.394578 30 6 0 6.349585 0.232039 -0.658458 31 6 0 7.584886 0.644212 -1.247514 32 1 0 -1.542631 -2.019851 1.054475 33 1 0 -0.300449 1.052197 1.158490 34 1 0 -1.726028 0.385124 1.988285 35 1 0 -0.126060 -2.143083 -1.657146 36 1 0 -1.792344 -2.676692 -1.350665 37 1 0 -0.432890 -3.524748 -0.586529 38 1 0 -0.969630 1.204772 -1.298559 39 1 0 -2.689632 0.037800 -2.525141 40 1 0 -5.988799 -1.215294 0.951091 41 1 0 -5.101275 -0.239675 -3.142957 42 1 0 -3.649767 2.040186 2.217965 43 1 0 3.081134 -1.233130 3.242839 44 1 0 -2.880773 4.322623 -1.178460 45 1 0 5.131355 -1.046941 2.236308 46 1 0 3.035160 -0.032182 -1.374404 47 1 0 7.254493 -0.322798 1.220390 48 1 0 5.179397 0.688012 -2.412266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443495 0.000000 3 F 8.753986 4.686091 0.000000 4 O 4.558929 4.266601 6.299779 0.000000 5 N 4.998841 3.442576 6.054511 2.947406 0.000000 6 N 2.562469 5.324258 8.682631 3.059114 4.796738 7 N 5.879792 4.574022 6.348970 2.793789 1.350469 8 N 7.090683 4.602906 5.845287 4.737498 2.188791 9 N 9.348453 12.788387 15.667161 9.403148 11.027992 10 C 3.819711 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120815 6.367643 2.394352 3.813486 12 C 3.595590 2.907616 6.363844 2.406878 1.443882 13 C 4.992525 2.372978 4.137125 2.422792 2.827205 14 C 3.952137 4.147244 6.399759 2.816479 4.995620 15 C 1.750776 4.153401 7.826522 2.989377 4.285525 16 C 5.224042 1.355136 3.593890 3.736507 3.319288 17 C 6.226582 3.619240 3.615195 2.750172 3.604295 18 C 2.538183 6.239463 9.936001 4.302080 5.611460 19 C 6.539888 2.339395 2.347080 4.867656 4.348018 20 C 7.383136 4.115795 2.357955 4.138647 4.572134 21 C 5.877056 3.475874 5.731592 4.168548 1.341924 22 C 1.713894 5.995720 10.129637 5.049028 5.793265 23 C 7.492604 3.596909 1.341143 4.996329 4.860667 24 C 3.977812 7.603913 11.070416 5.075737 6.564119 25 C 7.021225 5.092417 6.191972 3.991659 2.086440 26 C 4.708228 8.708384 12.385851 6.452653 7.719692 27 C 4.964741 8.000452 10.973662 4.764855 6.605855 28 C 6.082119 9.973173 13.472176 7.362942 8.731205 29 C 6.284176 9.359061 12.180606 5.932688 7.760101 30 C 6.762411 10.268877 13.382240 7.143043 8.752166 31 C 8.187734 11.653939 14.629082 8.365091 9.987779 32 H 2.799489 2.380479 6.075045 3.308996 4.055030 33 H 3.259637 3.880119 7.413363 2.557682 2.075296 34 H 3.275450 2.287058 6.392485 3.354552 2.058628 35 H 4.394583 4.987543 6.952227 2.517430 5.172428 36 H 4.823996 3.969120 5.469437 3.103872 5.121489 37 H 3.893216 4.672203 7.092063 3.844779 5.910826 38 H 5.153873 4.562920 6.350551 0.976454 2.469520 39 H 6.420448 4.494241 4.502813 2.327719 3.852897 40 H 6.956525 2.578316 2.610068 5.840511 5.032539 41 H 8.336566 5.200119 2.599406 4.761605 5.389345 42 H 5.765105 3.044168 5.746463 4.830970 2.129329 43 H 2.451459 6.803929 11.090198 6.082893 6.595922 44 H 7.966717 6.094421 6.628026 4.585485 3.127499 45 H 4.442547 8.700152 12.643258 6.964324 7.988869 46 H 4.885521 7.361803 10.034242 3.819617 5.919264 47 H 6.788877 10.843504 14.476034 8.409283 9.655073 48 H 7.107347 9.824874 12.281522 6.083383 8.049641 6 7 8 9 10 6 N 0.000000 7 N 5.103215 0.000000 8 N 6.963771 2.256432 0.000000 9 N 7.600623 10.649601 12.757244 0.000000 10 C 3.181545 2.946483 4.380431 10.282214 0.000000 11 C 2.481473 4.441096 5.821825 10.018446 1.556813 12 C 3.542383 2.417774 3.596315 10.326860 1.549607 13 C 4.625549 3.312490 4.120307 11.714475 1.531715 14 C 3.005884 5.362953 6.863218 10.067699 2.545497 15 C 1.296140 4.891768 6.455071 8.858929 2.527482 16 C 5.494209 4.140867 4.273493 12.836688 2.570995 17 C 5.437151 3.609938 4.433642 12.073918 2.543585 18 C 1.375198 5.967511 7.768291 6.859862 4.373478 19 C 6.826184 5.034089 4.723717 14.127942 3.861135 20 C 6.779562 4.595399 4.869357 13.426097 3.838689 21 C 6.039346 2.199213 1.322424 12.292836 3.504594 22 C 2.313879 6.416327 7.924835 7.771260 4.749342 23 C 7.357386 5.200961 4.985923 14.373149 4.327580 24 C 2.447093 6.680382 8.640845 5.392371 5.469680 25 C 6.416087 1.323813 1.353091 11.770724 4.038208 26 C 3.732659 7.887023 9.767100 4.832299 6.770288 27 C 2.823596 6.444580 8.575424 4.834664 5.503637 28 C 4.867321 8.737890 10.700400 3.509381 7.860364 29 C 4.207656 7.456340 9.620828 3.511749 6.795077 30 C 5.060683 8.548550 10.636603 2.592396 7.874585 31 C 6.455770 9.677392 11.782406 1.163117 9.189412 32 H 3.327603 4.928404 5.928489 10.927491 2.141950 33 H 2.962251 2.713227 4.211474 9.347406 2.162823 34 H 3.982560 3.298021 3.918901 10.980885 2.202740 35 H 2.758504 5.284891 7.046348 9.259444 2.814432 36 H 4.038092 5.455709 6.747061 11.014363 2.760774 37 H 3.258827 6.373955 7.828254 10.149522 3.496716 38 H 3.740512 1.953306 4.042309 9.572348 1.929180 39 H 5.193233 3.523897 4.778970 11.347635 2.703758 40 H 7.570608 5.853354 5.242585 14.984726 4.725327 41 H 7.517229 5.192422 5.483846 13.818884 4.710510 42 H 6.371658 3.226844 2.152265 12.903580 3.902728 43 H 3.357239 7.251092 8.663014 7.742017 5.762913 44 H 7.132979 2.102480 2.148239 11.960926 4.873169 45 H 4.091741 8.321582 10.052712 5.636730 7.076938 46 H 2.444730 5.667352 7.853744 5.657752 4.703878 47 H 5.835234 9.704684 11.608611 3.487455 8.849238 48 H 4.841992 7.573409 9.788672 3.491753 7.115593 11 12 13 14 15 11 C 0.000000 12 C 2.547109 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881083 3.850549 2.488144 0.000000 16 C 3.168110 3.068562 1.394853 3.851804 4.482294 17 C 3.550552 3.642474 1.395775 3.601653 4.884643 18 C 3.663710 4.373637 5.853221 4.278157 2.216762 19 C 4.447357 4.371852 2.449455 4.873491 5.823140 20 C 4.730509 4.799569 2.439733 4.669540 6.144466 21 C 4.799519 2.524810 3.397115 5.990139 5.388675 22 C 3.912754 4.485398 6.146257 4.781225 2.437354 23 C 5.070582 5.068842 2.795994 5.193440 6.515970 24 C 4.920836 5.486475 6.971307 5.317294 3.576347 25 C 5.569209 3.463471 4.003472 6.467325 6.133069 26 C 6.151739 6.646232 8.278816 6.580487 4.721862 27 C 5.191320 5.704678 6.952385 5.363935 4.109770 28 C 7.340062 7.765125 9.369785 7.652374 5.968856 29 C 6.552468 6.973243 8.216033 6.630075 5.495406 30 C 7.515825 7.910963 9.345830 7.677564 6.295675 31 C 8.889095 9.231038 10.638661 8.981215 7.706390 32 H 1.095297 2.815242 2.628976 2.157687 2.114854 33 H 2.845618 1.092639 3.454805 4.177581 2.610696 34 H 2.741915 1.088946 2.866480 4.219520 3.052869 35 H 2.160986 4.174179 3.533962 1.090877 2.732915 36 H 2.169506 4.237268 2.696319 1.093251 3.441287 37 H 2.165775 4.704278 4.012760 1.093144 2.734627 38 H 3.223607 2.413610 2.709341 3.775489 3.728412 39 H 3.728229 3.887081 2.129099 3.586927 4.898416 40 H 5.167062 5.049548 3.426738 5.665442 6.474273 41 H 5.611492 5.714217 3.426394 5.367354 6.999815 42 H 4.961063 2.863638 3.702386 6.235232 5.549644 43 H 4.950101 5.346898 7.144501 5.831236 3.498584 44 H 6.419988 4.446145 4.796309 7.181416 6.979363 45 H 6.339339 6.845349 8.564264 6.879390 4.850036 46 H 4.532376 5.080842 6.087456 4.612788 3.698054 47 H 8.283573 8.682846 10.364388 8.624602 6.868909 48 H 7.016637 7.394622 8.453152 6.966548 6.129113 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608744 6.747588 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418179 4.103051 6.809816 4.130943 4.722898 22 C 6.634617 7.237747 1.373191 7.995888 8.515455 23 C 2.370772 2.388284 8.606835 1.388909 1.387969 24 C 7.866108 7.703993 1.467808 9.219247 9.080189 25 C 4.583468 4.098601 7.262504 5.181799 4.745921 26 C 9.093464 9.071745 2.508741 10.461127 10.444405 27 C 8.031945 7.449375 2.476685 9.332401 8.826361 28 C 10.276627 10.049843 3.777743 11.634806 11.433414 29 C 9.346405 8.606798 3.756700 10.627026 9.970113 30 C 10.394025 9.846147 4.267508 11.714319 11.222776 31 C 11.732659 11.054492 5.696758 13.036375 12.418705 32 H 2.754105 3.837003 4.316358 3.981996 4.808243 33 H 4.122630 4.470439 3.578366 5.447833 5.721386 34 H 2.913911 4.171448 4.667884 4.197613 5.168468 35 H 4.574482 3.812151 4.068037 5.598463 4.977180 36 H 3.397585 2.968701 5.339139 4.182330 3.826908 37 H 4.575663 4.603036 4.330642 5.541917 5.561459 38 H 3.983903 2.881598 4.847943 5.033951 4.193094 39 H 3.353242 1.084438 6.520218 3.869964 2.151084 40 H 2.154526 3.869361 8.638893 1.083796 3.413687 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321668 4.597414 7.073045 3.959593 5.097014 43 H 7.551609 8.273535 2.218442 8.904090 9.539433 44 H 5.464836 4.624635 7.983979 5.941402 5.158408 45 H 9.236164 9.481597 2.741123 10.608024 10.829782 46 H 7.248712 6.472836 2.661148 8.503911 7.838999 47 H 11.220531 11.088746 4.656949 12.588043 12.471323 48 H 9.671681 8.674392 4.626699 10.894559 10.001363 21 22 23 24 25 21 C 0.000000 22 C 6.830916 0.000000 23 C 4.712957 8.823591 0.000000 24 C 7.818141 2.537825 9.737702 0.000000 25 C 2.087147 7.641175 5.230754 7.970384 0.000000 26 C 8.919973 3.035041 11.051846 1.402921 9.145317 27 C 7.923329 3.766528 9.658380 1.403105 7.717734 28 C 9.957441 4.416210 12.139252 2.424540 9.969394 29 C 9.072243 4.950330 10.880109 2.424689 8.673068 30 C 10.029419 5.215546 12.065330 2.799978 9.757833 31 C 11.259747 6.621175 13.324546 4.229257 10.837089 32 H 4.794819 4.235886 4.841727 5.688578 5.922441 33 H 3.252367 3.764125 6.105017 4.580782 3.887728 34 H 2.648850 4.459144 5.152751 5.927745 4.131732 35 H 6.298031 4.864039 5.739789 4.855319 6.446909 36 H 5.964609 5.803991 4.337256 6.372015 6.411030 37 H 6.875154 4.702331 5.954261 5.378797 7.495192 38 H 3.676527 5.578220 5.086708 5.514824 3.138913 39 H 4.574333 7.202072 3.376877 7.304543 4.135081 40 H 4.612939 8.512981 2.163377 9.950802 5.907836 41 H 5.540602 9.384135 2.145529 9.744869 5.232622 42 H 1.080805 6.891303 4.799871 8.200880 3.147107 43 H 7.560213 1.081076 9.794800 2.946594 8.434250 44 H 3.132076 8.475689 5.778760 8.555221 1.081067 45 H 9.111658 2.745386 11.316577 2.163513 9.562199 46 H 7.258094 4.022667 8.734278 2.146586 6.942455 47 H 10.845736 5.084062 13.141087 3.409975 10.916989 48 H 9.366115 5.891504 11.014419 3.410213 8.734719 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812633 6.127963 8.077161 7.506244 8.384047 33 H 5.692813 4.836649 6.776275 6.072293 6.942400 34 H 6.976385 6.361830 8.189903 7.671559 8.499659 35 H 6.175525 4.653137 7.112688 5.833052 6.969402 36 H 7.656999 6.333563 8.709475 7.566428 8.673573 37 H 6.515671 5.584439 7.613295 6.829127 7.753747 38 H 6.857539 5.123459 7.696282 6.194167 7.411265 39 H 8.699356 6.870719 9.568415 7.934352 9.231992 40 H 11.136049 10.171218 12.359092 11.493731 12.526817 41 H 11.131781 9.360256 12.045736 10.422742 11.726784 42 H 9.237748 8.468707 10.358244 9.676470 10.560788 43 H 2.933855 4.309165 4.265563 5.311143 5.296188 44 H 9.732491 8.151853 10.447816 8.987537 10.109539 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395079 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783044 0.000000 33 H 8.254321 3.315316 0.000000 34 H 9.860560 2.586415 1.779276 0.000000 35 H 8.209476 3.061821 4.262397 4.716025 0.000000 36 H 9.948440 2.505693 4.735633 4.530750 1.776280 37 H 9.061008 2.487797 4.900108 4.856847 1.774644 38 H 8.573014 4.032778 2.551112 3.470923 3.471070 39 H 10.371392 4.285230 4.506255 4.628194 3.475855 40 H 13.875753 4.519558 6.127141 4.669938 6.483471 41 H 12.857396 5.783719 6.574139 6.173517 5.530223 42 H 11.839582 4.719919 3.649183 2.548089 6.703189 43 H 6.631098 5.175623 4.582831 5.225080 5.926547 44 H 11.093488 6.855917 4.776514 5.183204 7.044355 45 H 4.584412 6.847290 5.922210 7.009710 6.633319 46 H 4.601479 5.550357 4.326398 5.843863 3.811714 47 H 2.671109 8.960855 7.679296 9.041049 8.128112 48 H 2.673002 8.033460 6.550698 8.193991 6.060790 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968039 4.812840 0.000000 39 H 3.090791 4.641427 2.413448 0.000000 40 H 5.004398 6.210150 6.009134 4.953679 0.000000 41 H 4.483346 6.254666 4.749602 2.504938 4.301250 42 H 6.199523 7.012986 4.499666 5.237220 4.204069 43 H 6.850907 5.680135 6.555635 8.257518 9.355004 44 H 7.085530 8.241586 3.658946 4.495530 6.698010 45 H 7.966183 6.713327 7.401860 9.220407 11.195443 46 H 5.504434 4.984590 4.192154 5.839721 9.393589 47 H 9.695174 8.521344 8.735833 10.632246 13.276063 48 H 7.813667 7.251099 6.270400 7.896653 11.817924 41 42 43 44 45 41 H 0.000000 42 H 6.003676 0.000000 43 H 10.426752 7.554468 0.000000 44 H 5.440997 4.163721 9.271387 0.000000 45 H 11.588567 9.307996 2.291544 10.231669 0.000000 46 H 8.329010 7.866897 4.771092 7.348536 4.296628 47 H 13.103844 11.201863 4.726090 11.404299 2.462557 48 H 10.348272 10.060892 6.330379 8.927431 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864663 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3649911119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3106471804 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" 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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2801. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3490 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2801. Iteration 1 A^-1*A deviation from orthogonality is 3.72D-15 for 1332 231. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000230 -0.000000607 -0.000000500 2 9 0.000000251 -0.000000284 0.000000300 3 9 -0.000000382 0.000000891 0.000000847 4 8 -0.000000027 0.000000424 0.000000179 5 7 0.000000014 -0.000000177 0.000000775 6 7 -0.000000116 -0.000000161 -0.000000449 7 7 0.000000040 -0.000000030 0.000000838 8 7 0.000000124 -0.000000225 0.000001347 9 7 -0.000000295 -0.000000165 -0.000001043 10 6 -0.000000108 0.000000186 0.000000243 11 6 0.000000046 -0.000000050 -0.000000342 12 6 0.000000410 -0.000000239 0.000000407 13 6 -0.000000177 0.000000291 0.000000452 14 6 -0.000000366 0.000000261 -0.000000584 15 6 0.000000130 -0.000000403 -0.000000617 16 6 0.000000118 0.000000145 0.000000434 17 6 -0.000000324 0.000000764 0.000000460 18 6 0.000000156 -0.000000490 -0.000000671 19 6 -0.000000162 0.000000312 0.000000500 20 6 -0.000000399 0.000000936 0.000000651 21 6 0.000000709 0.000000042 0.000001511 22 6 0.000000306 -0.000000995 -0.000000756 23 6 -0.000000063 0.000000721 0.000000831 24 6 0.000000042 -0.000000391 -0.000000783 25 6 0.000000499 0.000000635 0.000001857 26 6 0.000000163 -0.000000802 -0.000001047 27 6 -0.000000180 0.000000023 -0.000000574 28 6 0.000000022 -0.000000690 -0.000000978 29 6 -0.000000287 0.000000005 -0.000000777 30 6 -0.000000159 -0.000000313 -0.000000881 31 6 0.000000169 -0.000000072 -0.000001196 32 1 0.000000006 -0.000000170 -0.000000260 33 1 0.000000298 -0.000000320 0.000000421 34 1 0.000000284 -0.000000510 0.000000396 35 1 -0.000000410 0.000000471 -0.000000575 36 1 -0.000000390 0.000000490 -0.000000470 37 1 -0.000000331 0.000000188 -0.000000949 38 1 -0.000000088 0.000000469 0.000000568 39 1 -0.000000406 0.000000902 0.000000475 40 1 0.000000115 0.000000133 0.000000665 41 1 -0.000000512 0.000001260 0.000000774 42 1 0.000000466 -0.000000393 0.000001179 43 1 0.000000468 -0.000001142 -0.000000856 44 1 0.000000099 0.000000523 0.000001727 45 1 0.000000311 -0.000001061 -0.000001122 46 1 -0.000000201 0.000000172 -0.000000511 47 1 0.000000230 -0.000000896 -0.000001235 48 1 -0.000000324 0.000000343 -0.000000662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001857 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000056 Search for a local minimum. Step number 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= 1.32D-11 DEPred=-1.53D-11 R=-8.63D-01 Trust test=-8.63D-01 RLast= 6.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-7.73443461D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664410D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 -0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 -0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 -0.00000 0.00000 -0.00000 -0.00000 1.86151 A3 2.09059 -0.00000 0.00000 0.00000 0.00000 2.09059 A4 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 -0.00000 0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 0.00000 0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 -0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 0.00000 0.00000 0.00000 0.00000 1.93689 A12 1.92264 -0.00000 0.00000 -0.00000 -0.00000 1.92264 A13 1.90726 0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 0.00000 0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.94453 -0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 -0.00000 0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 -0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88470 0.00000 0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 -0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A23 1.88349 0.00000 0.00000 -0.00000 -0.00000 1.88349 A24 1.89623 0.00000 0.00000 0.00000 0.00000 1.89623 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90749 -0.00000 0.00000 0.00000 0.00000 1.90749 A27 2.14424 -0.00000 0.00000 -0.00000 -0.00000 2.14424 A28 2.10457 0.00000 0.00000 0.00000 0.00000 2.10457 A29 2.03435 -0.00000 0.00000 0.00000 0.00000 2.03435 A30 1.91942 -0.00000 0.00000 -0.00000 -0.00000 1.91942 A31 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A32 1.92369 0.00000 0.00000 0.00000 0.00000 1.92369 A33 1.89949 -0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89706 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89485 -0.00000 0.00000 -0.00000 -0.00000 1.89485 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A38 2.17768 0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04553 0.00000 0.00000 -0.00000 -0.00000 2.04553 A41 2.15577 0.00000 0.00000 -0.00000 -0.00000 2.15577 A42 2.13192 -0.00000 0.00000 -0.00000 -0.00000 2.13191 A43 2.05488 0.00000 0.00000 -0.00000 -0.00000 2.05488 A44 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637 A45 2.00160 -0.00000 0.00000 0.00000 0.00000 2.00160 A46 2.07282 -0.00000 0.00000 0.00000 0.00000 2.07282 A47 2.20865 0.00000 0.00000 -0.00000 -0.00000 2.20865 A48 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 A49 2.11211 -0.00000 0.00000 -0.00000 -0.00000 2.11211 A50 2.12194 0.00000 0.00000 0.00000 0.00000 2.12194 A51 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12322 0.00000 0.00000 0.00000 0.00000 2.12322 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 1.92807 -0.00000 0.00000 -0.00000 -0.00000 1.92807 A55 2.14072 0.00000 0.00000 0.00000 0.00000 2.14073 A56 2.21437 -0.00000 0.00000 -0.00000 -0.00000 2.21437 A57 1.92199 0.00000 0.00000 -0.00000 -0.00000 1.92199 A58 2.11025 0.00000 0.00000 0.00000 0.00000 2.11025 A59 2.25088 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A60 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08615 -0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A63 2.12607 -0.00000 0.00000 -0.00000 -0.00000 2.12607 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.07631 0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 0.00000 0.00000 0.00000 0.00000 2.00532 A67 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A68 2.15574 -0.00000 0.00000 -0.00000 -0.00000 2.15574 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 -0.00000 0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 -0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 -0.00000 0.00000 -0.00000 -0.00000 2.10427 A75 2.09013 0.00000 0.00000 -0.00000 -0.00000 2.09013 A76 2.10304 0.00000 0.00000 -0.00000 -0.00000 2.10304 A77 2.08999 -0.00000 0.00000 0.00000 0.00000 2.08999 A78 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A79 2.10278 0.00000 0.00000 -0.00000 -0.00000 2.10278 A80 2.08972 -0.00000 0.00000 0.00000 0.00000 2.08972 A81 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A82 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A83 2.09586 0.00000 0.00000 -0.00000 -0.00000 2.09586 A84 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D1 0.00526 -0.00000 0.00000 -0.00001 -0.00001 0.00525 D2 -3.12107 -0.00000 0.00000 -0.00000 -0.00000 -3.12107 D3 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00477 D4 3.12494 0.00000 0.00000 -0.00001 -0.00001 3.12494 D5 -2.84355 0.00000 0.00000 0.00001 0.00001 -2.84354 D6 -0.75946 -0.00000 0.00000 0.00000 0.00000 -0.75946 D7 1.35325 0.00000 0.00000 0.00000 0.00000 1.35325 D8 3.00370 0.00000 0.00000 0.00002 0.00002 3.00372 D9 0.01494 0.00000 0.00000 0.00000 0.00000 0.01494 D10 -1.01661 0.00000 0.00000 0.00000 0.00000 -1.01660 D11 1.06003 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 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 0.000035 0.000004 NO Predicted change in Energy=-3.178661D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748932 -1.664374 2.622775 2 9 0 -3.555854 -0.969141 1.768334 3 9 0 -6.961810 -0.892992 -1.449291 4 8 0 -0.770953 0.251592 -1.224662 5 7 0 -2.109167 1.983783 0.749140 6 7 0 1.548944 -1.080074 0.259552 7 7 0 -1.832920 2.689715 -0.368498 8 7 0 -3.694810 3.487541 0.625646 9 7 0 8.590533 0.979989 -1.725809 10 6 0 -1.492862 -0.226085 -0.115076 11 6 0 -0.877928 -1.596628 0.293747 12 6 0 -1.355134 0.789131 1.047528 13 6 0 -2.971501 -0.419452 -0.464914 14 6 0 -0.803466 -2.546284 -0.903089 15 6 0 0.481907 -1.425980 0.908983 16 6 0 -3.932428 -0.776914 0.480843 17 6 0 -3.422347 -0.231627 -1.772449 18 6 0 2.645810 -0.977202 1.082638 19 6 0 -5.275402 -0.941804 0.182404 20 6 0 -4.759810 -0.387373 -2.124197 21 6 0 -3.227285 2.461616 1.316808 22 6 0 2.399120 -1.256193 2.404364 23 6 0 -5.667103 -0.739850 -1.134734 24 6 0 3.931034 -0.573821 0.499593 25 6 0 -2.812041 3.580258 -0.395616 26 6 0 5.129832 -0.655488 1.223748 27 6 0 3.964123 -0.089712 -0.816936 28 6 0 6.329471 -0.255692 0.656722 29 6 0 5.158986 0.311305 -1.394556 30 6 0 6.349583 0.232043 -0.658457 31 6 0 7.584883 0.644216 -1.247515 32 1 0 -1.542631 -2.019848 1.054490 33 1 0 -0.300457 1.052196 1.158494 34 1 0 -1.726045 0.385127 1.988279 35 1 0 -0.126063 -2.143100 -1.657132 36 1 0 -1.792345 -2.676710 -1.350644 37 1 0 -0.432889 -3.524757 -0.586504 38 1 0 -0.969625 1.204762 -1.298562 39 1 0 -2.689633 0.037795 -2.525142 40 1 0 -5.988798 -1.215310 0.951088 41 1 0 -5.101276 -0.239683 -3.142958 42 1 0 -3.649761 2.040215 2.217959 43 1 0 3.081134 -1.233089 3.242845 44 1 0 -2.880752 4.322626 -1.178480 45 1 0 5.131370 -1.047054 2.236265 46 1 0 3.035141 -0.032073 -1.374365 47 1 0 7.254509 -0.322906 1.220349 48 1 0 5.179377 0.688123 -2.412226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443489 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558919 4.266602 6.299782 0.000000 5 N 4.998828 3.442590 6.054510 2.947404 0.000000 6 N 2.562470 5.324255 8.682631 3.059109 4.796737 7 N 5.879776 4.574034 6.348970 2.793784 1.350469 8 N 7.090669 4.602941 5.845317 4.737504 2.188791 9 N 9.348451 12.788388 15.667160 9.403144 11.027989 10 C 3.819705 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120807 6.367646 2.394352 3.813485 12 C 3.595578 2.907619 6.363841 2.406878 1.443882 13 C 4.992523 2.372978 4.137125 2.422794 2.827205 14 C 3.952141 4.147230 6.399759 2.816483 4.995619 15 C 1.750777 4.153396 7.826523 2.989372 4.285522 16 C 5.224039 1.355136 3.593891 3.736508 3.319294 17 C 6.226583 3.619240 3.615195 2.750175 3.604288 18 C 2.538183 6.239462 9.936002 4.302073 5.611458 19 C 6.539887 2.339395 2.347080 4.867658 4.348022 20 C 7.383137 4.115795 2.357955 4.138650 4.572128 21 C 5.877044 3.475907 5.731613 4.168554 1.341924 22 C 1.713894 5.995719 10.129639 5.049020 5.793259 23 C 7.492604 3.596909 1.341144 4.996332 4.860665 24 C 3.977811 7.603912 11.070415 5.075731 6.564117 25 C 7.021209 5.092443 6.191994 3.991663 2.086440 26 C 4.708228 8.708392 12.385853 6.452656 7.719722 27 C 4.964738 8.000442 10.973657 4.764837 6.605817 28 C 6.082118 9.973181 13.472179 7.362945 8.731231 29 C 6.284173 9.359052 12.180601 5.932673 7.760068 30 C 6.762409 10.268877 13.382239 7.143038 8.752163 31 C 8.187732 11.653939 14.629081 8.365086 9.987776 32 H 2.799489 2.380467 6.075050 3.308997 4.055029 33 H 3.259614 3.880118 7.413362 2.557687 2.075297 34 H 3.275447 2.287055 6.392474 3.354552 2.058627 35 H 4.394588 4.987531 6.952223 2.517432 5.172427 36 H 4.824000 3.969103 5.469438 3.103879 5.121489 37 H 3.893225 4.672188 7.092066 3.844781 5.910825 38 H 5.153859 4.562925 6.350558 0.976455 2.469516 39 H 6.420448 4.494241 4.502813 2.327722 3.852886 40 H 6.956522 2.578315 2.610069 5.840513 5.032546 41 H 8.336568 5.200119 2.599406 4.761608 5.389336 42 H 5.765098 3.044208 5.746485 4.830977 2.129330 43 H 2.451460 6.803929 11.090200 6.082883 6.595911 44 H 7.966700 6.094447 6.628051 4.585488 3.127499 45 H 4.442548 8.700165 12.643262 6.964331 7.988922 46 H 4.885518 7.361784 10.034233 3.819584 5.919193 47 H 6.788878 10.843516 14.476039 8.409290 9.655116 48 H 7.107343 9.824860 12.281515 6.083362 8.049586 6 7 8 9 10 6 N 0.000000 7 N 5.103210 0.000000 8 N 6.963770 2.256432 0.000000 9 N 7.600624 10.649592 12.757226 0.000000 10 C 3.181545 2.946481 4.380441 10.282214 0.000000 11 C 2.481472 4.441093 5.821834 10.018448 1.556813 12 C 3.542386 2.417774 3.596316 10.326864 1.549606 13 C 4.625549 3.312489 4.120327 11.714475 1.531716 14 C 3.005884 5.362951 6.863231 10.067705 2.545497 15 C 1.296140 4.891761 6.455071 8.858929 2.527481 16 C 5.494207 4.140873 4.273524 12.836688 2.570995 17 C 5.437153 3.609930 4.433656 12.073917 2.543586 18 C 1.375197 5.967504 7.768284 6.859861 4.373477 19 C 6.826183 5.034095 4.723752 14.127941 3.861135 20 C 6.779563 4.595393 4.869376 13.426096 3.838689 21 C 6.039348 2.199213 1.322424 12.292825 3.504604 22 C 2.313879 6.416316 7.924823 7.771257 4.749339 23 C 7.357385 5.200961 4.985952 14.373149 4.327580 24 C 2.447093 6.680375 8.640836 5.392371 5.469679 25 C 6.416084 1.323813 1.353091 11.770705 4.038215 26 C 3.732654 7.887049 9.767125 4.832300 6.770296 27 C 2.823602 6.444534 8.575374 4.834664 5.503625 28 C 4.867318 8.737912 10.700419 3.509382 7.860371 29 C 4.207661 7.456298 9.620779 3.511749 6.795067 30 C 5.060684 8.548542 10.636588 2.592397 7.874585 31 C 6.455772 9.677383 11.782390 1.163116 9.189412 32 H 3.327602 4.928402 5.928500 10.927492 2.141950 33 H 2.962255 2.713230 4.211469 9.347412 2.162824 34 H 3.982570 3.298021 3.918900 10.980896 2.202738 35 H 2.758505 5.284887 7.046357 9.259452 2.814431 36 H 4.038092 5.455709 6.747079 11.014370 2.760775 37 H 3.258826 6.373952 7.828267 10.149526 3.496716 38 H 3.740505 1.953300 4.042313 9.572339 1.929180 39 H 5.193234 3.523882 4.778974 11.347634 2.703759 40 H 7.570605 5.853362 5.242624 14.984725 4.725327 41 H 7.517231 5.192413 5.483860 13.818883 4.710510 42 H 6.371663 3.226844 2.152265 12.903572 3.902740 43 H 3.357239 7.251076 8.662995 7.742009 5.762909 44 H 7.132973 2.102480 2.148238 11.960902 4.873175 45 H 4.091730 8.321632 10.052766 5.636732 7.076951 46 H 2.444744 5.667266 7.853659 5.657752 4.703856 47 H 5.835229 9.704724 11.608650 3.487456 8.849250 48 H 4.842000 7.573342 9.788596 3.491753 7.115578 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518801 2.522062 0.000000 14 C 1.529643 3.903105 3.068515 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168107 3.068562 1.394853 3.851796 4.482292 17 C 3.550558 3.642470 1.395775 3.601661 4.884645 18 C 3.663709 4.373639 5.853221 4.278158 2.216762 19 C 4.447356 4.371851 2.449456 4.873486 5.823140 20 C 4.730514 4.799565 2.439733 4.669546 6.144468 21 C 4.799528 2.524811 3.397133 5.990150 5.388676 22 C 3.912754 4.485395 6.146256 4.781228 2.437355 23 C 5.070584 5.068839 2.795994 5.193440 6.515971 24 C 4.920836 5.486478 6.971306 5.317294 3.576346 25 C 5.569215 3.463472 4.003487 6.467334 6.133066 26 C 6.151733 6.646259 8.278822 6.580469 4.721858 27 C 5.191326 5.704655 6.952376 5.363960 4.109773 28 C 7.340058 7.765149 9.369790 7.652360 5.968853 29 C 6.552473 6.973224 8.216025 6.630097 5.495409 30 C 7.515826 7.910967 9.345829 7.677568 6.295675 31 C 8.889097 9.231042 10.638661 8.981221 7.706391 32 H 1.095297 2.815237 2.628978 2.157688 2.114854 33 H 2.845615 1.092639 3.454805 4.177582 2.610691 34 H 2.741914 1.088946 2.866473 4.219517 3.052875 35 H 2.160986 4.174180 3.533959 1.090877 2.732917 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012762 1.093144 2.734629 38 H 3.223606 2.413608 2.709345 3.775493 3.728405 39 H 3.728236 3.887077 2.129099 3.586941 4.898420 40 H 5.167058 5.049547 3.426737 5.665432 6.474270 41 H 5.611498 5.714212 3.426394 5.367364 6.999819 42 H 4.961076 2.863640 3.702405 6.235246 5.549649 43 H 4.950102 5.346892 7.144500 5.831240 3.498585 44 H 6.419994 4.446146 4.796323 7.181426 6.979359 45 H 6.339327 6.845392 8.564273 6.879354 4.850027 46 H 4.532387 5.080793 6.087439 4.612837 3.698061 47 H 8.283567 8.682882 10.364396 8.624578 6.868905 48 H 7.016646 7.394589 8.453140 6.966584 6.129118 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747588 0.000000 19 C 1.385581 2.785609 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418208 4.103062 6.809813 4.130972 4.722911 22 C 6.634616 7.237747 1.373191 7.995889 8.515456 23 C 2.370772 2.388284 8.606834 1.388908 1.387969 24 C 7.866107 7.703992 1.467808 9.219246 9.080188 25 C 4.583492 4.098611 7.262494 5.181825 4.745934 26 C 9.093470 9.071749 2.508740 10.461132 10.444407 27 C 8.031935 7.449368 2.476685 9.332393 8.826355 28 C 10.276632 10.049846 3.777742 11.634810 11.433416 29 C 9.346397 8.606792 3.756700 10.627020 9.970108 30 C 10.394024 9.846146 4.267507 11.714318 11.222775 31 C 11.732659 11.054491 5.696758 13.036375 12.418704 32 H 2.754103 3.837011 4.316357 3.981996 4.808250 33 H 4.122628 4.470439 3.578365 5.447832 5.721385 34 H 2.913903 4.171439 4.667895 4.197603 5.168457 35 H 4.574474 3.812153 4.068039 5.598455 4.977182 36 H 3.397575 2.968713 5.339139 4.182322 3.826917 37 H 4.575657 4.603046 4.330641 5.541913 5.561468 38 H 3.983908 2.881602 4.847932 5.033957 4.193098 39 H 3.353242 1.084438 6.520218 3.869965 2.151084 40 H 2.154525 3.869361 8.638892 1.083796 3.413688 41 H 3.845355 2.167294 8.855334 3.403135 1.084567 42 H 3.321699 4.597427 7.073046 3.959625 5.097029 43 H 7.551609 8.273534 2.218441 8.904091 9.539433 44 H 5.464859 4.624646 7.983967 5.941429 5.158424 45 H 9.236174 9.481602 2.741120 10.608031 10.829785 46 H 7.248696 6.472824 2.661148 8.503897 7.838989 47 H 11.220541 11.088752 4.656948 12.588051 12.471327 48 H 9.671668 8.674383 4.626699 10.894549 10.001355 21 22 23 24 25 21 C 0.000000 22 C 6.830908 0.000000 23 C 4.712978 8.823592 0.000000 24 C 7.818136 2.537824 9.737702 0.000000 25 C 2.087147 7.641161 5.230776 7.970372 0.000000 26 C 8.920000 3.035044 11.051849 1.402920 9.145339 27 C 7.923287 3.766522 9.658374 1.403105 7.717680 28 C 9.957462 4.416211 12.139255 2.424540 9.969411 29 C 9.072203 4.950324 10.880103 2.424688 8.673016 30 C 10.029410 5.215542 12.065329 2.799977 9.757816 31 C 11.259736 6.621172 13.324545 4.229257 10.837071 32 H 4.794829 4.235885 4.841732 5.688578 5.922448 33 H 3.252361 3.764115 6.105015 4.580786 3.887726 34 H 2.648849 4.459152 5.152739 5.927758 4.131731 35 H 6.298040 4.864043 5.739785 4.855321 6.446916 36 H 5.964624 5.803993 4.337256 6.372016 6.411045 37 H 6.875166 4.702334 5.954264 5.378796 7.495201 38 H 3.676530 5.578207 5.086714 5.514814 3.138916 39 H 4.574337 7.202072 3.376877 7.304542 4.135083 40 H 4.612970 8.512981 2.163377 9.950800 5.907865 41 H 5.540611 9.384136 2.145529 9.744868 5.232632 42 H 1.080805 6.891299 4.799893 8.200879 3.147107 43 H 7.560199 1.081076 9.794801 2.946590 8.434229 44 H 3.132076 8.475673 5.778783 8.555206 1.081067 45 H 9.111711 2.745394 11.316582 2.163512 9.562248 46 H 7.258021 4.022660 8.734267 2.146587 6.942364 47 H 10.845776 5.084065 13.141092 3.409975 10.917026 48 H 9.366052 5.891498 11.014410 3.410213 8.734639 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718017 3.719402 2.451940 2.453044 1.429280 32 H 6.812627 6.127968 8.077156 7.506249 8.384047 33 H 5.692844 4.836622 6.776303 6.072273 6.942405 34 H 6.976420 6.361817 8.189934 7.671549 8.499671 35 H 6.175508 4.653166 7.112675 5.833078 6.969408 36 H 7.656982 6.333587 8.709463 7.566450 8.673578 37 H 6.515641 5.584473 7.613271 6.829157 7.753750 38 H 6.857547 5.123426 7.696288 6.194138 7.411256 39 H 8.699359 6.870712 9.568418 7.934346 9.231991 40 H 11.136053 10.171210 12.359096 11.493724 12.526815 41 H 11.131783 9.360252 12.045738 10.422738 11.726783 42 H 9.237777 8.468672 10.358268 9.676436 10.560783 43 H 2.933861 4.309153 4.265563 5.311130 5.296180 44 H 9.732511 8.151795 10.447831 8.987479 10.109519 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254327 3.315307 0.000000 34 H 9.860571 2.586408 1.779276 0.000000 35 H 8.209483 3.061822 4.262402 4.716025 0.000000 36 H 9.948447 2.505693 4.735635 4.530744 1.776280 37 H 9.061012 2.487799 4.900107 4.856846 1.774644 38 H 8.573005 4.032778 2.551114 3.470921 3.471073 39 H 10.371391 4.285239 4.506256 4.628186 3.475864 40 H 13.875752 4.519554 6.127138 4.669928 6.483460 41 H 12.857395 5.783729 6.574139 6.173505 5.530227 42 H 11.839575 4.719932 3.649176 2.548088 6.703200 43 H 6.631090 5.175624 4.582816 5.225086 5.926551 44 H 11.093466 6.855924 4.776514 5.183204 7.044362 45 H 4.584414 6.847277 5.922261 7.009763 6.633284 46 H 4.601479 5.550368 4.326341 5.843827 3.811772 47 H 2.671110 8.960847 7.679338 9.041093 8.128090 48 H 2.673002 8.033469 6.550662 8.193968 6.060833 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968047 4.812843 0.000000 39 H 3.090810 4.641442 2.413449 0.000000 40 H 5.004385 6.210141 6.009140 4.953679 0.000000 41 H 4.483360 6.254679 4.749606 2.504938 4.301251 42 H 6.199539 7.013001 4.499670 5.237226 4.204105 43 H 6.850911 5.680141 6.555618 8.257516 9.355005 44 H 7.085547 8.241595 3.658949 4.495532 6.698040 45 H 7.966148 6.713271 7.401879 9.220411 11.195450 46 H 5.504479 4.984656 4.192094 5.839709 9.393575 47 H 9.695151 8.521305 8.735849 10.632251 13.276070 48 H 7.813704 7.251148 6.270358 7.896645 11.817913 41 42 43 44 45 41 H 0.000000 42 H 6.003687 0.000000 43 H 10.426752 7.554459 0.000000 44 H 5.441008 4.163721 9.271362 0.000000 45 H 11.588569 9.308051 2.291567 10.231718 0.000000 46 H 8.329004 7.866834 4.771077 7.348440 4.296628 47 H 13.103846 11.201904 4.726095 11.404335 2.462558 48 H 10.348267 10.060837 6.330364 8.927342 4.962018 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303947 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3647632237 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3104193332 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" 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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 598. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3617 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 598. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3617 233. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000449 -0.000001178 -0.000000681 2 9 0.000000193 -0.000000245 0.000000304 3 9 -0.000000156 0.000000912 0.000000937 4 8 -0.000000388 0.000000345 0.000000250 5 7 0.000000508 -0.000000039 0.000001052 6 7 0.000000124 -0.000000359 -0.000000709 7 7 0.000000321 0.000000611 0.000001420 8 7 0.000000718 0.000000490 0.000002093 9 7 -0.000000078 -0.000000079 -0.000001156 10 6 0.000000127 0.000000047 0.000000062 11 6 -0.000000215 -0.000000052 -0.000000258 12 6 0.000000075 -0.000000127 0.000000594 13 6 0.000000013 0.000000337 0.000000287 14 6 -0.000000243 0.000000359 -0.000000596 15 6 -0.000000024 -0.000000068 -0.000000304 16 6 -0.000000077 0.000000102 0.000000414 17 6 -0.000000253 0.000000722 0.000000575 18 6 0.000000060 -0.000000605 -0.000000758 19 6 0.000000209 0.000000309 0.000000782 20 6 -0.000000259 0.000000952 0.000000697 21 6 -0.000000020 -0.000000411 0.000000963 22 6 0.000000301 -0.000000610 -0.000000665 23 6 -0.000000493 0.000000714 0.000000541 24 6 0.000000091 -0.000000464 -0.000000762 25 6 -0.000000229 -0.000000172 0.000000944 26 6 0.000000098 -0.000000742 -0.000000971 27 6 -0.000000096 -0.000000081 -0.000000678 28 6 0.000000208 -0.000000620 -0.000001106 29 6 -0.000000141 0.000000042 -0.000000734 30 6 -0.000000045 -0.000000244 -0.000001020 31 6 -0.000000414 -0.000000304 -0.000000862 32 1 0.000000072 -0.000000228 -0.000000390 33 1 0.000000267 -0.000000364 0.000000355 34 1 0.000000409 -0.000000403 0.000000417 35 1 -0.000000420 0.000000473 -0.000000585 36 1 -0.000000402 0.000000524 -0.000000454 37 1 -0.000000338 0.000000194 -0.000000898 38 1 -0.000000152 0.000000368 0.000000467 39 1 -0.000000382 0.000000914 0.000000448 40 1 0.000000019 0.000000143 0.000000592 41 1 -0.000000524 0.000001253 0.000000769 42 1 0.000000591 -0.000000400 0.000001177 43 1 0.000000407 -0.000001171 -0.000000814 44 1 0.000000172 0.000000554 0.000001715 45 1 0.000000291 -0.000000979 -0.000001138 46 1 -0.000000220 0.000000149 -0.000000452 47 1 0.000000161 -0.000000855 -0.000001280 48 1 -0.000000317 0.000000285 -0.000000585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002093 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000403 RMS 0.000000074 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= 2.41D-11 DEPred=-3.18D-11 R=-7.58D-01 Trust test=-7.58D-01 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-1.25441580D-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= 2.19664434D-03 Quartic linear search produced a step of -0.74576. Iteration 1 RMS(Cart)= 0.00002771 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 -0.00000 0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 -0.00000 0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 -0.00000 -0.00000 0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 -0.00000 0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 -0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 -0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 -0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 -0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 -0.00000 0.00000 2.59875 R12 2.50164 -0.00000 -0.00000 0.00000 -0.00000 2.50164 R13 2.49902 0.00000 -0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 -0.00000 0.00000 2.19797 R16 2.94195 0.00000 -0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 -0.00000 0.00000 2.92833 R18 2.89452 -0.00000 -0.00000 0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 0.00000 0.00000 -0.00000 0.00000 2.83886 R21 2.06981 -0.00000 -0.00000 0.00000 -0.00000 2.06981 R22 2.06479 -0.00000 -0.00000 0.00000 -0.00000 2.06479 R23 2.05781 -0.00000 -0.00000 0.00000 -0.00000 2.05781 R24 2.63589 0.00000 0.00000 -0.00000 0.00000 2.63589 R25 2.63763 -0.00000 -0.00000 0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 -0.00000 0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 -0.00000 0.00000 2.06574 R29 2.61837 -0.00000 -0.00000 0.00000 -0.00000 2.61837 R30 2.62991 -0.00000 -0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 -0.00000 0.00000 2.04929 R32 2.59495 0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 -0.00000 0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 0.00000 -0.00000 -0.00000 -0.00000 2.62288 R37 2.04953 0.00000 0.00000 -0.00000 0.00000 2.04954 R38 2.04242 -0.00000 -0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 -0.00000 -0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 -0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 -0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 -0.00000 -0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 -0.00000 -0.00000 0.00000 -0.00000 2.61995 R46 2.05021 -0.00000 -0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 -0.00000 -0.00000 0.00000 0.00000 2.65100 R48 2.05093 -0.00000 -0.00000 0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 -0.00000 0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 -0.00000 0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 -0.00000 0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 -0.00000 0.00000 1.56047 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.603962D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664405 2.622764 2 9 0 -3.555851 -0.969131 1.768337 3 9 0 -6.961813 -0.892978 -1.449283 4 8 0 -0.770955 0.251598 -1.224665 5 7 0 -2.109160 1.983783 0.749149 6 7 0 1.548944 -1.080072 0.259548 7 7 0 -1.832915 2.689721 -0.368486 8 7 0 -3.694818 3.487526 0.625653 9 7 0 8.590532 0.979993 -1.725806 10 6 0 -1.492860 -0.226082 -0.115078 11 6 0 -0.877928 -1.596628 0.293737 12 6 0 -1.355126 0.789130 1.047529 13 6 0 -2.971501 -0.419446 -0.464913 14 6 0 -0.803467 -2.546277 -0.903103 15 6 0 0.481907 -1.425987 0.908975 16 6 0 -3.932427 -0.776905 0.480846 17 6 0 -3.422349 -0.231621 -1.772447 18 6 0 2.645810 -0.977210 1.082635 19 6 0 -5.275402 -0.941792 0.182410 20 6 0 -4.759813 -0.387364 -2.124193 21 6 0 -3.227287 2.461602 1.316812 22 6 0 2.399120 -1.256218 2.404358 23 6 0 -5.667105 -0.739839 -1.134728 24 6 0 3.931034 -0.573823 0.499593 25 6 0 -2.812046 3.580254 -0.395606 26 6 0 5.129824 -0.655439 1.223767 27 6 0 3.964131 -0.089761 -0.816953 28 6 0 6.329463 -0.255641 0.656741 29 6 0 5.158994 0.311258 -1.394572 30 6 0 6.349583 0.232045 -0.658456 31 6 0 7.584883 0.644219 -1.247512 32 1 0 -1.542633 -2.019851 1.054478 33 1 0 -0.300448 1.052194 1.158487 34 1 0 -1.726029 0.385124 1.988282 35 1 0 -0.126061 -2.143091 -1.657143 36 1 0 -1.792345 -2.676698 -1.350661 37 1 0 -0.432893 -3.524753 -0.586523 38 1 0 -0.969626 1.204767 -1.298562 39 1 0 -2.689635 0.037799 -2.525142 40 1 0 -5.988797 -1.215295 0.951094 41 1 0 -5.101279 -0.239674 -3.142954 42 1 0 -3.649762 2.040193 2.217960 43 1 0 3.081134 -1.233131 3.242839 44 1 0 -2.880760 4.322624 -1.178467 45 1 0 5.131357 -1.046963 2.236300 46 1 0 3.035154 -0.032158 -1.374395 47 1 0 7.254494 -0.322816 1.220384 48 1 0 5.179391 0.688039 -2.412256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443491 0.000000 3 F 8.753986 4.686091 0.000000 4 O 4.558928 4.266601 6.299780 0.000000 5 N 4.998840 3.442580 6.054510 2.947405 0.000000 6 N 2.562469 5.324254 8.682631 3.059111 4.796732 7 N 5.879790 4.574026 6.348972 2.793788 1.350469 8 N 7.090681 4.602915 5.845292 4.737498 2.188791 9 N 9.348453 12.788383 15.667161 9.403145 11.027983 10 C 3.819711 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120812 6.367644 2.394352 3.813485 12 C 3.595589 2.907617 6.363843 2.406878 1.443882 13 C 4.992525 2.372978 4.137125 2.422793 2.827205 14 C 3.952136 4.147240 6.399761 2.816480 4.995620 15 C 1.750776 4.153397 7.826522 2.989376 4.285522 16 C 5.224040 1.355136 3.593890 3.736507 3.319290 17 C 6.226583 3.619240 3.615195 2.750174 3.604293 18 C 2.538183 6.239459 9.936001 4.302079 5.611455 19 C 6.539886 2.339395 2.347080 4.867657 4.348019 20 C 7.383137 4.115795 2.357955 4.138649 4.572132 21 C 5.877054 3.475882 5.731594 4.168548 1.341924 22 C 1.713894 5.995717 10.129637 5.049028 5.793264 23 C 7.492603 3.596909 1.341143 4.996331 4.860666 24 C 3.977812 7.603909 11.070415 5.075735 6.564112 25 C 7.021223 5.092425 6.191979 3.991659 2.086440 26 C 4.708228 8.708382 12.385851 6.452652 7.719692 27 C 4.964740 8.000446 10.973661 4.764849 6.605839 28 C 6.082119 9.973171 13.472176 7.362941 8.731203 29 C 6.284176 9.359055 12.180605 5.932682 7.760086 30 C 6.762411 10.268873 13.382239 7.143040 8.752157 31 C 8.187734 11.653935 14.629082 8.365088 9.987770 32 H 2.799489 2.380474 6.075045 3.308996 4.055029 33 H 3.259634 3.880119 7.413363 2.557683 2.075297 34 H 3.275450 2.287057 6.392482 3.354552 2.058628 35 H 4.394583 4.987540 6.952229 2.517431 5.172428 36 H 4.823996 3.969116 5.469440 3.103873 5.121489 37 H 3.893216 4.672198 7.092065 3.844780 5.910825 38 H 5.153871 4.562922 6.350555 0.976454 2.469518 39 H 6.420450 4.494241 4.502813 2.327721 3.852893 40 H 6.956521 2.578316 2.610068 5.840512 5.032541 41 H 8.336567 5.200119 2.599406 4.761606 5.389342 42 H 5.765105 3.044177 5.746464 4.830970 2.129330 43 H 2.451459 6.803927 11.090198 6.082893 6.595921 44 H 7.966715 6.094430 6.628034 4.585485 3.127499 45 H 4.442547 8.700151 12.643258 6.964325 7.988875 46 H 4.885521 7.361796 10.034240 3.819608 5.919242 47 H 6.788877 10.843502 14.476035 8.409283 9.655075 48 H 7.107346 9.824867 12.281521 6.083376 8.049621 6 7 8 9 10 6 N 0.000000 7 N 5.103209 0.000000 8 N 6.963765 2.256432 0.000000 9 N 7.600623 10.649589 12.757229 0.000000 10 C 3.181543 2.946483 4.380432 10.282211 0.000000 11 C 2.481472 4.441095 5.821826 10.018447 1.556813 12 C 3.542379 2.417774 3.596315 10.326855 1.549607 13 C 4.625548 3.312491 4.120309 11.714474 1.531716 14 C 3.005886 5.362952 6.863220 10.067703 2.545497 15 C 1.296140 4.891765 6.455069 8.858929 2.527482 16 C 5.494206 4.140870 4.273499 12.836686 2.570995 17 C 5.437152 3.609937 4.433642 12.073918 2.543586 18 C 1.375198 5.967505 7.768286 6.859862 4.373477 19 C 6.826182 5.034093 4.723724 14.127940 3.861135 20 C 6.779563 4.595399 4.869358 13.426097 3.838689 21 C 6.039341 2.199213 1.322424 12.292825 3.504595 22 C 2.313879 6.416325 7.924833 7.771260 4.749342 23 C 7.357385 5.200963 4.985927 14.373149 4.327580 24 C 2.447093 6.680374 8.640837 5.392371 5.469678 25 C 6.416081 1.323813 1.353091 11.770708 4.038210 26 C 3.732658 7.887021 9.767098 4.832300 6.770288 27 C 2.823597 6.444562 8.575406 4.834664 5.503632 28 C 4.867321 8.737887 10.700396 3.509382 7.860364 29 C 4.207657 7.456322 9.620809 3.511749 6.795072 30 C 5.060683 8.548539 10.636591 2.592396 7.874583 31 C 6.455771 9.677380 11.782393 1.163117 9.189410 32 H 3.327603 4.928404 5.928490 10.927492 2.141949 33 H 2.962245 2.713227 4.211473 9.347400 2.162823 34 H 3.982557 3.298021 3.918901 10.980881 2.202740 35 H 2.758506 5.284890 7.046349 9.259448 2.814432 36 H 4.038093 5.455709 6.747064 11.014367 2.760774 37 H 3.258830 6.373954 7.828255 10.149527 3.496716 38 H 3.740507 1.953304 4.042309 9.572340 1.929180 39 H 5.193234 3.523894 4.778966 11.347636 2.703758 40 H 7.570605 5.853358 5.242593 14.984724 4.725327 41 H 7.517231 5.192421 5.483845 13.818886 4.710510 42 H 6.371654 3.226844 2.152265 12.903570 3.902729 43 H 3.357239 7.251090 8.663012 7.742016 5.762914 44 H 7.132972 2.102480 2.148238 11.960908 4.873170 45 H 4.091739 8.321587 10.052718 5.636731 7.076940 46 H 2.444732 5.667326 7.853719 5.657753 4.703871 47 H 5.835233 9.704684 11.608611 3.487455 8.849239 48 H 4.841993 7.573385 9.788646 3.491753 7.115587 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068517 0.000000 15 C 1.502261 2.881081 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851803 4.482292 17 C 3.550554 3.642473 1.395775 3.601657 4.884644 18 C 3.663710 4.373634 5.853220 4.278158 2.216762 19 C 4.447356 4.371852 2.449456 4.873491 5.823139 20 C 4.730511 4.799568 2.439733 4.669544 6.144467 21 C 4.799520 2.524810 3.397117 5.990140 5.388673 22 C 3.912754 4.485398 6.146257 4.781225 2.437354 23 C 5.070583 5.068841 2.795994 5.193442 6.515970 24 C 4.920836 5.486471 6.971305 5.317295 3.576347 25 C 5.569210 3.463471 4.003476 6.467327 6.133066 26 C 6.151738 6.646233 8.278816 6.580485 4.721861 27 C 5.191321 5.704667 6.952382 5.363942 4.109770 28 C 7.340061 7.765125 9.369785 7.652373 5.968856 29 C 6.552469 6.973233 8.216029 6.630082 5.495406 30 C 7.515825 7.910958 9.345828 7.677567 6.295675 31 C 8.889095 9.231033 10.638660 8.981219 7.706391 32 H 1.095297 2.815241 2.628976 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177580 2.610692 34 H 2.741914 1.088946 2.866478 4.219519 3.052868 35 H 2.160986 4.174179 3.533963 1.090877 2.732915 36 H 2.169506 4.237268 2.696321 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709343 3.775491 3.728409 39 H 3.728231 3.887080 2.129099 3.586933 4.898419 40 H 5.167060 5.049548 3.426738 5.665440 6.474270 41 H 5.611494 5.714215 3.426394 5.367359 6.999817 42 H 4.961065 2.863639 3.702387 6.235234 5.549643 43 H 4.950101 5.346898 7.144501 5.831236 3.498585 44 H 6.419989 4.446145 4.796313 7.181419 6.979361 45 H 6.339337 6.845354 8.564265 6.879384 4.850034 46 H 4.532378 5.080826 6.087451 4.612800 3.698055 47 H 8.283572 8.682848 10.364388 8.624599 6.868908 48 H 7.016638 7.394609 8.453147 6.966558 6.129114 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608742 6.747588 0.000000 19 C 1.385581 2.785608 7.972281 0.000000 20 C 2.760894 1.391686 8.091657 2.427681 0.000000 21 C 3.418185 4.103051 6.809812 4.130949 4.722897 22 C 6.634615 7.237748 1.373191 7.995887 8.515456 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866105 7.703993 1.467808 9.219245 9.080189 25 C 4.583476 4.098603 7.262497 5.181807 4.745924 26 C 9.093463 9.071746 2.508741 10.461126 10.444406 27 C 8.031940 7.449374 2.476685 9.332398 8.826360 28 C 10.276625 10.049844 3.777743 11.634805 11.433415 29 C 9.346401 8.606796 3.756700 10.627023 9.970112 30 C 10.394022 9.846147 4.267508 11.714317 11.222777 31 C 11.732657 11.054492 5.696759 13.036373 12.418705 32 H 2.754103 3.837005 4.316358 3.981995 4.808244 33 H 4.122629 4.470439 3.578361 5.447832 5.721386 34 H 2.913909 4.171445 4.667882 4.197610 5.168465 35 H 4.574481 3.812155 4.068038 5.598463 4.977185 36 H 3.397584 2.968706 5.339139 4.182330 3.826913 37 H 4.575662 4.603040 4.330644 5.541917 5.561463 38 H 3.983905 2.881601 4.847938 5.033954 4.193097 39 H 3.353242 1.084438 6.520220 3.869965 2.151084 40 H 2.154526 3.869361 8.638891 1.083796 3.413688 41 H 3.845355 2.167294 8.855335 3.403135 1.084567 42 H 3.321672 4.597413 7.073042 3.959597 5.097013 43 H 7.551608 8.273536 2.218441 8.904089 9.539434 44 H 5.464844 4.624638 7.983972 5.941412 5.158413 45 H 9.236164 9.481599 2.741122 10.608023 10.829783 46 H 7.248707 6.472834 2.661148 8.503906 7.838997 47 H 11.220531 11.088748 4.656949 12.588043 12.471324 48 H 9.671676 8.674390 4.626699 10.894555 10.001362 21 22 23 24 25 21 C 0.000000 22 C 6.830915 0.000000 23 C 4.712959 8.823591 0.000000 24 C 7.818134 2.537825 9.737702 0.000000 25 C 2.087147 7.641172 5.230761 7.970374 0.000000 26 C 8.919972 3.035042 11.051846 1.402920 9.145314 27 C 7.923313 3.766527 9.658378 1.403105 7.717714 28 C 9.957438 4.416210 12.139252 2.424540 9.969388 29 C 9.072226 4.950329 10.880107 2.424689 8.673047 30 C 10.029409 5.215545 12.065329 2.799978 9.757819 31 C 11.259736 6.621175 13.324545 4.229257 10.837074 32 H 4.794820 4.235885 4.841727 5.688578 5.922443 33 H 3.252366 3.764123 6.105016 4.580776 3.887727 34 H 2.648850 4.459145 5.152747 5.927743 4.131732 35 H 6.298032 4.864039 5.739791 4.855320 6.446911 36 H 5.964612 5.803991 4.337258 6.372016 6.411034 37 H 6.875156 4.702331 5.954263 5.378800 7.495194 38 H 3.676526 5.578218 5.086712 5.514818 3.138913 39 H 4.574331 7.202074 3.376877 7.304544 4.135081 40 H 4.612945 8.512979 2.163377 9.950799 5.907846 41 H 5.540601 9.384137 2.145529 9.744870 5.232624 42 H 1.080805 6.891302 4.799871 8.200874 3.147107 43 H 7.560212 1.081076 9.794800 2.946593 8.434247 44 H 3.132076 8.475686 5.778768 8.555211 1.081067 45 H 9.111663 2.745387 11.316577 2.163513 9.562202 46 H 7.258072 4.022666 8.734275 2.146586 6.942427 47 H 10.845737 5.084063 13.141087 3.409975 10.916987 48 H 9.366093 5.891504 11.014417 3.410213 8.734692 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812632 6.127964 8.077160 7.506245 8.384047 33 H 5.692813 4.836636 6.776274 6.072281 6.942394 34 H 6.976387 6.361821 8.189904 7.671551 8.499656 35 H 6.175523 4.653145 7.112687 5.833059 6.969405 36 H 7.656996 6.333569 8.709474 7.566434 8.673576 37 H 6.515668 5.584450 7.613294 6.829137 7.753752 38 H 6.857536 5.123447 7.696278 6.194155 7.411258 39 H 8.699358 6.870719 9.568417 7.934352 9.231993 40 H 11.136047 10.171214 12.359090 11.493727 12.526814 41 H 11.131783 9.360257 12.045738 10.422743 11.726785 42 H 9.237748 8.468693 10.358243 9.676455 10.560780 43 H 2.933856 4.309163 4.265563 5.311141 5.296187 44 H 9.732487 8.151832 10.447809 8.987514 10.109524 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395079 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254315 3.315313 0.000000 34 H 9.860556 2.586412 1.779276 0.000000 35 H 8.209479 3.061822 4.262397 4.716025 0.000000 36 H 9.948444 2.505693 4.735632 4.530749 1.776280 37 H 9.061013 2.487797 4.900106 4.856846 1.774644 38 H 8.573007 4.032777 2.551111 3.470922 3.471072 39 H 10.371393 4.285232 4.506255 4.628192 3.475862 40 H 13.875751 4.519555 6.127140 4.669935 6.483470 41 H 12.857398 5.783721 6.574139 6.173513 5.530228 42 H 11.839573 4.719920 3.649183 2.548089 6.703191 43 H 6.631097 5.175623 4.582829 5.225082 5.926546 44 H 11.093472 6.855919 4.776514 5.183205 7.044358 45 H 4.584413 6.847288 5.922216 7.009717 6.633313 46 H 4.601479 5.550359 4.326379 5.843850 3.811728 47 H 2.671109 8.960853 7.679299 9.041053 8.128109 48 H 2.673002 8.033462 6.550683 8.193980 6.060801 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968041 4.812841 0.000000 39 H 3.090797 4.641433 2.413450 0.000000 40 H 5.004396 6.210148 6.009137 4.953679 0.000000 41 H 4.483352 6.254671 4.749605 2.504938 4.301250 42 H 6.199525 7.012988 4.499666 5.237217 4.204074 43 H 6.850907 5.680134 6.555633 8.257520 9.355002 44 H 7.085535 8.241588 3.658946 4.495530 6.698021 45 H 7.966177 6.713318 7.401860 9.220409 11.195442 46 H 5.504444 4.984608 4.192136 5.839719 9.393584 47 H 9.695171 8.521340 8.735832 10.632248 13.276061 48 H 7.813676 7.251113 6.270385 7.896652 11.817920 41 42 43 44 45 41 H 0.000000 42 H 6.003674 0.000000 43 H 10.426754 7.554468 0.000000 44 H 5.441000 4.163721 9.271383 0.000000 45 H 11.588569 9.308003 2.291548 10.231673 0.000000 46 H 8.329011 7.866878 4.771090 7.348508 4.296628 47 H 13.103846 11.201865 4.726091 11.404297 2.462557 48 H 10.348273 10.060873 6.330377 8.927400 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864661 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3651629606 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3108190311 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-75410.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 -0.000001 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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1332. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2676 1894. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2222. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 1461 484. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000357 -0.000000939 -0.000000554 2 9 0.000000213 -0.000000260 0.000000293 3 9 -0.000000255 0.000000906 0.000000886 4 8 -0.000000217 0.000000400 0.000000182 5 7 0.000000244 -0.000000100 0.000000659 6 7 0.000000037 -0.000000325 -0.000000547 7 7 0.000000077 0.000000225 0.000001283 8 7 0.000000340 0.000000323 0.000001652 9 7 -0.000000127 -0.000000104 -0.000001125 10 6 0.000000060 0.000000188 0.000000182 11 6 -0.000000054 -0.000000076 -0.000000331 12 6 0.000000263 -0.000000070 0.000000519 13 6 -0.000000053 0.000000296 0.000000434 14 6 -0.000000307 0.000000314 -0.000000568 15 6 0.000000059 -0.000000216 -0.000000513 16 6 -0.000000043 0.000000082 0.000000488 17 6 -0.000000335 0.000000772 0.000000421 18 6 0.000000105 -0.000000592 -0.000000676 19 6 -0.000000015 0.000000329 0.000000535 20 6 -0.000000417 0.000000918 0.000000691 21 6 0.000000538 -0.000000292 0.000001333 22 6 0.000000289 -0.000000707 -0.000000734 23 6 -0.000000190 0.000000718 0.000000763 24 6 0.000000084 -0.000000433 -0.000000782 25 6 0.000000235 0.000000151 0.000001369 26 6 0.000000206 -0.000000782 -0.000001058 27 6 -0.000000108 0.000000031 -0.000000628 28 6 0.000000093 -0.000000605 -0.000001216 29 6 -0.000000064 0.000000024 -0.000000662 30 6 0.000000031 -0.000000248 -0.000000987 31 6 -0.000000491 -0.000000301 -0.000000863 32 1 0.000000033 -0.000000215 -0.000000296 33 1 0.000000251 -0.000000355 0.000000404 34 1 0.000000316 -0.000000482 0.000000403 35 1 -0.000000411 0.000000483 -0.000000581 36 1 -0.000000416 0.000000502 -0.000000468 37 1 -0.000000331 0.000000184 -0.000000931 38 1 -0.000000121 0.000000406 0.000000510 39 1 -0.000000357 0.000000919 0.000000452 40 1 0.000000097 0.000000142 0.000000629 41 1 -0.000000500 0.000001256 0.000000780 42 1 0.000000467 -0.000000414 0.000001229 43 1 0.000000426 -0.000001134 -0.000000852 44 1 0.000000109 0.000000542 0.000001738 45 1 0.000000298 -0.000001043 -0.000001133 46 1 -0.000000208 0.000000166 -0.000000481 47 1 0.000000142 -0.000000893 -0.000001265 48 1 -0.000000347 0.000000307 -0.000000583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001738 RMS 0.000000592 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 0.000000042 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= 3.23D-11 DEPred=-1.60D-11 R=-2.01D+00 Trust test=-2.01D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-3.08520550D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664415D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002924 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 -0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 -0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 -0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 -0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 -0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 -0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 0.00000 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0.00000 0.00000 -3.12983 D102 0.02595 0.00000 0.00000 0.00001 0.00001 0.02596 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D104 -3.11844 0.00000 0.00000 0.00001 0.00001 -3.11844 D105 3.13140 -0.00000 0.00000 -0.00000 -0.00000 3.13140 D106 -0.00692 -0.00000 0.00000 -0.00000 -0.00000 -0.00692 D107 -0.00746 -0.00000 0.00000 -0.00000 -0.00000 -0.00746 D108 3.13741 0.00000 0.00000 -0.00000 -0.00000 3.13740 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13922 D111 3.12324 -0.00000 0.00000 -0.00000 -0.00000 3.12324 D112 -0.01164 -0.00000 0.00000 -0.00000 -0.00000 -0.01164 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13818 D115 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00008 D117 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D118 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D119 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D120 -0.00560 -0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.054715D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664386 2.622773 2 9 0 -3.555854 -0.969135 1.768337 3 9 0 -6.961812 -0.892991 -1.449287 4 8 0 -0.770955 0.251588 -1.224665 5 7 0 -2.109163 1.983784 0.749137 6 7 0 1.548944 -1.080077 0.259551 7 7 0 -1.832919 2.689713 -0.368503 8 7 0 -3.694803 3.487546 0.625647 9 7 0 8.590530 0.980000 -1.725804 10 6 0 -1.492862 -0.226086 -0.115077 11 6 0 -0.877928 -1.596629 0.293746 12 6 0 -1.355132 0.789131 1.047526 13 6 0 -2.971502 -0.419453 -0.464913 14 6 0 -0.803467 -2.546285 -0.903090 15 6 0 0.481907 -1.425984 0.908982 16 6 0 -3.932428 -0.776911 0.480845 17 6 0 -3.422348 -0.231631 -1.772448 18 6 0 2.645810 -0.977206 1.082637 19 6 0 -5.275403 -0.941800 0.182407 20 6 0 -4.759811 -0.387376 -2.124195 21 6 0 -3.227279 2.461620 1.316807 22 6 0 2.399120 -1.256197 2.404364 23 6 0 -5.667104 -0.739850 -1.134731 24 6 0 3.931034 -0.573823 0.499593 25 6 0 -2.812039 3.580257 -0.395621 26 6 0 5.129832 -0.655491 1.223747 27 6 0 3.964122 -0.089709 -0.816934 28 6 0 6.329470 -0.255692 0.656723 29 6 0 5.158985 0.311312 -1.394553 30 6 0 6.349581 0.232047 -0.658455 31 6 0 7.584881 0.644224 -1.247511 32 1 0 -1.542631 -2.019849 1.054490 33 1 0 -0.300454 1.052195 1.158489 34 1 0 -1.726042 0.385130 1.988277 35 1 0 -0.126064 -2.143102 -1.657133 36 1 0 -1.792347 -2.676710 -1.350645 37 1 0 -0.432891 -3.524758 -0.586505 38 1 0 -0.969628 1.204757 -1.298568 39 1 0 -2.689633 0.037789 -2.525142 40 1 0 -5.988798 -1.215303 0.951092 41 1 0 -5.101277 -0.239688 -3.142957 42 1 0 -3.649753 2.040222 2.217961 43 1 0 3.081134 -1.233093 3.242844 44 1 0 -2.880752 4.322624 -1.178485 45 1 0 5.131370 -1.047062 2.236263 46 1 0 3.035140 -0.032068 -1.374363 47 1 0 7.254508 -0.322908 1.220349 48 1 0 5.179375 0.688133 -2.412222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443493 0.000000 3 F 8.753989 4.686091 0.000000 4 O 4.558925 4.266602 6.299780 0.000000 5 N 4.998837 3.442588 6.054510 2.947405 0.000000 6 N 2.562470 5.324257 8.682632 3.059111 4.796737 7 N 5.879785 4.574032 6.348969 2.793785 1.350469 8 N 7.090678 4.602940 5.845323 4.737506 2.188791 9 N 9.348450 12.788385 15.667160 9.403144 11.027981 10 C 3.819709 2.890555 5.668712 1.407305 2.451574 11 C 2.841767 3.120810 6.367645 2.394352 3.813486 12 C 3.595586 2.907619 6.363841 2.406879 1.443882 13 C 4.992525 2.372978 4.137125 2.422793 2.827205 14 C 3.952139 4.147235 6.399759 2.816481 4.995620 15 C 1.750777 4.153399 7.826523 2.989374 4.285523 16 C 5.224042 1.355136 3.593891 3.736507 3.319294 17 C 6.226584 3.619240 3.615195 2.750173 3.604290 18 C 2.538183 6.239462 9.936002 4.302076 5.611458 19 C 6.539889 2.339395 2.347080 4.867657 4.348022 20 C 7.383138 4.115795 2.357955 4.138648 4.572130 21 C 5.877052 3.475906 5.731617 4.168555 1.341924 22 C 1.713894 5.995719 10.129639 5.049023 5.793261 23 C 7.492606 3.596908 1.341144 4.996330 4.860666 24 C 3.977811 7.603912 11.070415 5.075733 6.564115 25 C 7.021218 5.092440 6.191992 3.991663 2.086440 26 C 4.708228 8.708392 12.385853 6.452658 7.719720 27 C 4.964738 8.000441 10.973657 4.764838 6.605811 28 C 6.082118 9.973180 13.472179 7.362947 8.731227 29 C 6.284173 9.359051 12.180601 5.932673 7.760061 30 C 6.762408 10.268876 13.382239 7.143039 8.752157 31 C 8.187731 11.653937 14.629081 8.365087 9.987768 32 H 2.799489 2.380472 6.075049 3.308997 4.055031 33 H 3.259624 3.880119 7.413362 2.557688 2.075297 34 H 3.275454 2.287055 6.392474 3.354552 2.058627 35 H 4.394586 4.987535 6.952224 2.517430 5.172427 36 H 4.823998 3.969108 5.469438 3.103875 5.121489 37 H 3.893220 4.672194 7.092066 3.844780 5.910826 38 H 5.153867 4.562925 6.350554 0.976455 2.469517 39 H 6.420449 4.494241 4.502813 2.327719 3.852888 40 H 6.956524 2.578315 2.610069 5.840512 5.032545 41 H 8.336568 5.200119 2.599406 4.761605 5.389338 42 H 5.765105 3.044209 5.746493 4.830979 2.129330 43 H 2.451460 6.803929 11.090199 6.082886 6.595912 44 H 7.966710 6.094443 6.628048 4.585489 3.127499 45 H 4.442547 8.700166 12.643261 6.964334 7.988923 46 H 4.885519 7.361784 10.034233 3.819585 5.919186 47 H 6.788877 10.843516 14.476039 8.409292 9.655113 48 H 7.107343 9.824859 12.281515 6.083362 8.049577 6 7 8 9 10 6 N 0.000000 7 N 5.103212 0.000000 8 N 6.963770 2.256432 0.000000 9 N 7.600624 10.649585 12.757215 0.000000 10 C 3.181545 2.946481 4.380443 10.282212 0.000000 11 C 2.481472 4.441094 5.821837 10.018448 1.556813 12 C 3.542386 2.417774 3.596316 10.326857 1.549606 13 C 4.625549 3.312489 4.120331 11.714474 1.531716 14 C 3.005884 5.362950 6.863234 10.067707 2.545497 15 C 1.296140 4.891763 6.455073 8.858928 2.527482 16 C 5.494208 4.140872 4.273527 12.836686 2.570995 17 C 5.437153 3.609931 4.433663 12.073917 2.543586 18 C 1.375197 5.967505 7.768284 6.859861 4.373477 19 C 6.826184 5.034093 4.723756 14.127940 3.861135 20 C 6.779563 4.595393 4.869384 13.426096 3.838689 21 C 6.039348 2.199213 1.322425 12.292815 3.504605 22 C 2.313879 6.416319 7.924824 7.771256 4.749340 23 C 7.357386 5.200960 4.985958 14.373148 4.327580 24 C 2.447093 6.680375 8.640833 5.392370 5.469679 25 C 6.416085 1.323813 1.353091 11.770697 4.038215 26 C 3.732654 7.887050 9.767122 4.832299 6.770296 27 C 2.823603 6.444529 8.575367 4.834664 5.503624 28 C 4.867318 8.737911 10.700414 3.509381 7.860371 29 C 4.207661 7.456292 9.620771 3.511748 6.795066 30 C 5.060684 8.548538 10.636581 2.592396 7.874583 31 C 6.455771 9.677377 11.782380 1.163117 9.189410 32 H 3.327602 4.928403 5.928504 10.927492 2.141950 33 H 2.962254 2.713231 4.211468 9.347404 2.162824 34 H 3.982569 3.298021 3.918900 10.980889 2.202738 35 H 2.758505 5.284886 7.046359 9.259454 2.814431 36 H 4.038092 5.455708 6.747082 11.014372 2.760775 37 H 3.258826 6.373952 7.828269 10.149531 3.496716 38 H 3.740509 1.953301 4.042314 9.572339 1.929180 39 H 5.193234 3.523884 4.778982 11.347633 2.703758 40 H 7.570606 5.853360 5.242626 14.984724 4.725327 41 H 7.517231 5.192413 5.483869 13.818884 4.710510 42 H 6.371663 3.226844 2.152265 12.903561 3.902742 43 H 3.357239 7.251079 8.662994 7.742008 5.762910 44 H 7.132975 2.102480 2.148238 11.960895 4.873175 45 H 4.091730 8.321635 10.052765 5.636731 7.076952 46 H 2.444744 5.667260 7.853652 5.657752 4.703854 47 H 5.835229 9.704724 11.608645 3.487455 8.849249 48 H 4.842000 7.573333 9.788585 3.491752 7.115576 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529642 3.903106 3.068515 0.000000 15 C 1.502261 2.881083 3.850549 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851799 4.482293 17 C 3.550556 3.642471 1.395775 3.601659 4.884645 18 C 3.663709 4.373639 5.853221 4.278158 2.216762 19 C 4.447357 4.371851 2.449455 4.873488 5.823141 20 C 4.730513 4.799565 2.439733 4.669544 6.144468 21 C 4.799530 2.524810 3.397136 5.990152 5.388678 22 C 3.912754 4.485396 6.146256 4.781228 2.437355 23 C 5.070584 5.068839 2.795994 5.193441 6.515971 24 C 4.920836 5.486476 6.971306 5.317295 3.576346 25 C 5.569216 3.463472 4.003487 6.467334 6.133068 26 C 6.151733 6.646258 8.278822 6.580469 4.721858 27 C 5.191326 5.704650 6.952375 5.363963 4.109773 28 C 7.340058 7.765146 9.369790 7.652361 5.968853 29 C 6.552474 6.973218 8.216024 6.630100 5.495409 30 C 7.515826 7.910962 9.345828 7.677570 6.295675 31 C 8.889096 9.231035 10.638660 8.981223 7.706390 32 H 1.095297 2.815240 2.628978 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177582 2.610692 34 H 2.741916 1.088946 2.866473 4.219519 3.052875 35 H 2.160986 4.174180 3.533959 1.090877 2.732916 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704278 4.012761 1.093144 2.734629 38 H 3.223606 2.413610 2.709342 3.775491 3.728408 39 H 3.728234 3.887077 2.129099 3.586936 4.898419 40 H 5.167060 5.049547 3.426737 5.665436 6.474272 41 H 5.611496 5.714212 3.426394 5.367361 6.999818 42 H 4.961078 2.863640 3.702410 6.235250 5.549651 43 H 4.950102 5.346892 7.144499 5.831241 3.498585 44 H 6.419994 4.446146 4.796323 7.181425 6.979361 45 H 6.339327 6.845393 8.564273 6.879353 4.850027 46 H 4.532388 5.080787 6.087438 4.612840 3.698061 47 H 8.283567 8.682879 10.364396 8.624579 6.868904 48 H 7.016646 7.394581 8.453139 6.966588 6.129118 16 17 18 19 20 16 C 0.000000 17 C 2.373783 0.000000 18 C 6.608743 6.747588 0.000000 19 C 1.385581 2.785609 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418209 4.103066 6.809812 4.130974 4.722916 22 C 6.634616 7.237747 1.373191 7.995889 8.515456 23 C 2.370772 2.388284 8.606834 1.388908 1.387969 24 C 7.866107 7.703992 1.467808 9.219246 9.080188 25 C 4.583490 4.098612 7.262495 5.181822 4.745935 26 C 9.093470 9.071749 2.508740 10.461132 10.444408 27 C 8.031935 7.449368 2.476685 9.332393 8.826355 28 C 10.276632 10.049846 3.777742 11.634810 11.433416 29 C 9.346397 8.606792 3.756700 10.627019 9.970108 30 C 10.394023 9.846145 4.267507 11.714317 11.222775 31 C 11.732657 11.054491 5.696757 13.036374 12.418704 32 H 2.754105 3.837009 4.316357 3.981997 4.808249 33 H 4.122629 4.470439 3.578365 5.447832 5.721385 34 H 2.913903 4.171439 4.667894 4.197604 5.168458 35 H 4.574476 3.812152 4.068039 5.598457 4.977181 36 H 3.397578 2.968709 5.339139 4.182325 3.826915 37 H 4.575660 4.603043 4.330642 5.541915 5.561466 38 H 3.983906 2.881598 4.847937 5.033954 4.193094 39 H 3.353243 1.084438 6.520218 3.869965 2.151084 40 H 2.154525 3.869361 8.638892 1.083796 3.413688 41 H 3.845355 2.167294 8.855334 3.403135 1.084567 42 H 3.321703 4.597433 7.073044 3.959630 5.097036 43 H 7.551608 8.273533 2.218440 8.904091 9.539432 44 H 5.464857 4.624647 7.983969 5.941426 5.158424 45 H 9.236174 9.481602 2.741120 10.608031 10.829785 46 H 7.248696 6.472823 2.661149 8.503897 7.838989 47 H 11.220540 11.088752 4.656948 12.588051 12.471327 48 H 9.671667 8.674383 4.626699 10.894548 10.001355 21 22 23 24 25 21 C 0.000000 22 C 6.830908 0.000000 23 C 4.712981 8.823591 0.000000 24 C 7.818133 2.537824 9.737702 0.000000 25 C 2.087147 7.641164 5.230774 7.970372 0.000000 26 C 8.919997 3.035044 11.051849 1.402920 9.145340 27 C 7.923281 3.766522 9.658374 1.403105 7.717675 28 C 9.957457 4.416210 12.139255 2.424540 9.969410 29 C 9.072195 4.950324 10.880103 2.424688 8.673010 30 C 10.029402 5.215542 12.065328 2.799977 9.757811 31 C 11.259727 6.621171 13.324544 4.229256 10.837064 32 H 4.794832 4.235885 4.841731 5.688578 5.922450 33 H 3.252360 3.764117 6.105015 4.580783 3.887726 34 H 2.648848 4.459152 5.152740 5.927755 4.131731 35 H 6.298041 4.864042 5.739786 4.855322 6.446915 36 H 5.964626 5.803993 4.337256 6.372017 6.411043 37 H 6.875168 4.702335 5.954264 5.378798 7.495200 38 H 3.676531 5.578213 5.086710 5.514818 3.138916 39 H 4.574341 7.202071 3.376877 7.304541 4.135085 40 H 4.612971 8.512981 2.163377 9.950800 5.907862 41 H 5.540617 9.384136 2.145529 9.744868 5.232633 42 H 1.080805 6.891297 4.799900 8.200875 3.147107 43 H 7.560198 1.081076 9.794800 2.946590 8.434231 44 H 3.132076 8.475676 5.778781 8.555207 1.081067 45 H 9.111710 2.745394 11.316581 2.163512 9.562251 46 H 7.258014 4.022659 8.734267 2.146587 6.942358 47 H 10.845771 5.084065 13.141092 3.409975 10.917025 48 H 9.366042 5.891497 11.014410 3.410213 8.734630 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812627 6.127969 8.077156 7.506249 8.384047 33 H 5.692843 4.836616 6.776299 6.072265 6.942399 34 H 6.976417 6.361811 8.189930 7.671543 8.499665 35 H 6.175508 4.653169 7.112676 5.833081 6.969410 36 H 7.656982 6.333589 8.709464 7.566453 8.673580 37 H 6.515642 5.584477 7.613274 6.829161 7.753754 38 H 6.857551 5.123427 7.696291 6.194138 7.411257 39 H 8.699359 6.870712 9.568418 7.934346 9.231991 40 H 11.136053 10.171209 12.359096 11.493723 12.526814 41 H 11.131783 9.360253 12.045738 10.422739 11.726783 42 H 9.237772 8.468665 10.358261 9.676427 10.560774 43 H 2.933861 4.309152 4.265563 5.311129 5.296179 44 H 9.732513 8.151791 10.447830 8.987473 10.109515 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150551 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254319 3.315310 0.000000 34 H 9.860564 2.586411 1.779276 0.000000 35 H 8.209485 3.061821 4.262401 4.716026 0.000000 36 H 9.948449 2.505692 4.735634 4.530746 1.776280 37 H 9.061016 2.487798 4.900107 4.856848 1.774644 38 H 8.573006 4.032778 2.551117 3.470922 3.471070 39 H 10.371390 4.285237 4.506255 4.628186 3.475861 40 H 13.875751 4.519556 6.127138 4.669929 6.483464 41 H 12.857395 5.783727 6.574139 6.173506 5.530226 42 H 11.839565 4.719937 3.649175 2.548087 6.703203 43 H 6.631089 5.175624 4.582817 5.225085 5.926551 44 H 11.093460 6.855925 4.776515 5.183204 7.044361 45 H 4.584413 6.847277 5.922262 7.009762 6.633284 46 H 4.601479 5.550368 4.326333 5.843822 3.811775 47 H 2.671109 8.960847 7.679335 9.041090 8.128090 48 H 2.673001 8.033469 6.550653 8.193960 6.060836 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812841 0.000000 39 H 3.090804 4.641437 2.413445 0.000000 40 H 5.004389 6.210145 6.009138 4.953679 0.000000 41 H 4.483356 6.254675 4.749602 2.504938 4.301251 42 H 6.199544 7.013005 4.499671 5.237232 4.204109 43 H 6.850911 5.680142 6.555623 8.257515 9.355005 44 H 7.085544 8.241594 3.658949 4.495534 6.698037 45 H 7.966148 6.713271 7.401884 9.220410 11.195451 46 H 5.504482 4.984661 4.192093 5.839709 9.393575 47 H 9.695152 8.521307 8.735852 10.632250 13.276070 48 H 7.813707 7.251154 6.270356 7.896644 11.817912 41 42 43 44 45 41 H 0.000000 42 H 6.003695 0.000000 43 H 10.426752 7.554456 0.000000 44 H 5.441008 4.163721 9.271365 0.000000 45 H 11.588569 9.308049 2.291567 10.231721 0.000000 46 H 8.329004 7.866827 4.771077 7.348434 4.296628 47 H 13.103846 11.201898 4.726095 11.404335 2.462558 48 H 10.348267 10.060827 6.330363 8.927333 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864655 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3645489819 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3102051191 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1514 413. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2828 2632. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000273 -0.000000547 -0.000000676 2 9 0.000000260 -0.000000272 0.000000281 3 9 -0.000000227 0.000000905 0.000000926 4 8 -0.000000130 0.000000416 0.000000325 5 7 0.000000430 -0.000000115 0.000001179 6 7 -0.000000044 -0.000000023 -0.000000689 7 7 0.000000165 0.000000302 0.000000906 8 7 0.000000435 -0.000000216 0.000001726 9 7 -0.000000141 -0.000000100 -0.000001123 10 6 -0.000000041 0.000000031 0.000000050 11 6 -0.000000162 -0.000000006 -0.000000162 12 6 0.000000168 -0.000000356 0.000000557 13 6 -0.000000162 0.000000332 0.000000311 14 6 -0.000000287 0.000000323 -0.000000640 15 6 -0.000000017 -0.000000602 -0.000000353 16 6 0.000000104 0.000000191 0.000000308 17 6 -0.000000233 0.000000696 0.000000680 18 6 0.000000146 -0.000000399 -0.000000722 19 6 0.000000141 0.000000280 0.000000829 20 6 -0.000000162 0.000000984 0.000000666 21 6 0.000000053 0.000000042 0.000001183 22 6 0.000000339 -0.000001097 -0.000000707 23 6 -0.000000537 0.000000694 0.000000521 24 6 -0.000000017 -0.000000392 -0.000000788 25 6 0.000000138 0.000000445 0.000001505 26 6 0.000000106 -0.000000777 -0.000000910 27 6 -0.000000109 -0.000000080 -0.000000688 28 6 0.000000263 -0.000000613 -0.000001061 29 6 -0.000000229 0.000000034 -0.000000789 30 6 -0.000000106 -0.000000266 -0.000000970 31 6 -0.000000129 -0.000000216 -0.000001001 32 1 0.000000061 -0.000000158 -0.000000393 33 1 0.000000311 -0.000000341 0.000000360 34 1 0.000000437 -0.000000405 0.000000376 35 1 -0.000000425 0.000000455 -0.000000591 36 1 -0.000000373 0.000000510 -0.000000463 37 1 -0.000000335 0.000000188 -0.000000898 38 1 -0.000000123 0.000000421 0.000000525 39 1 -0.000000475 0.000000879 0.000000470 40 1 -0.000000007 0.000000138 0.000000604 41 1 -0.000000546 0.000001252 0.000000759 42 1 0.000000639 -0.000000395 0.000001117 43 1 0.000000456 -0.000001231 -0.000000795 44 1 0.000000181 0.000000519 0.000001697 45 1 0.000000286 -0.000001004 -0.000001111 46 1 -0.000000246 0.000000145 -0.000000458 47 1 0.000000184 -0.000000859 -0.000001266 48 1 -0.000000312 0.000000289 -0.000000607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001726 RMS 0.000000595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000051 Search for a local minimum. Step number 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= -6.64D-11 DEPred=-2.05D-11 R= 3.23D+00 Trust test= 3.23D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-3.76327021D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59495 0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 -0.00000 0.00000 -0.00000 -0.00000 1.86151 A3 2.09060 0.00000 0.00000 -0.00000 -0.00000 2.09060 A4 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 -0.00000 0.00000 -0.00000 -0.00000 2.26832 A6 1.95702 -0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 -0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 -0.00000 0.00000 -0.00000 -0.00000 1.90030 A11 1.93689 0.00000 0.00000 0.00000 0.00000 1.93689 A12 1.92264 -0.00000 0.00000 -0.00000 -0.00000 1.92264 A13 1.90726 -0.00000 0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.94453 -0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 -0.00000 0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 -0.00000 0.00000 -0.00000 -0.00000 1.92505 A19 1.91038 -0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88470 0.00000 0.00000 0.00000 0.00000 1.88471 A21 1.91835 -0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A23 1.88349 -0.00000 0.00000 0.00000 0.00000 1.88349 A24 1.89623 -0.00000 0.00000 -0.00000 -0.00000 1.89623 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90749 -0.00000 0.00000 -0.00000 -0.00000 1.90749 A27 2.14424 -0.00000 0.00000 -0.00000 -0.00000 2.14424 A28 2.10457 0.00000 0.00000 0.00000 0.00000 2.10457 A29 2.03435 -0.00000 0.00000 -0.00000 -0.00000 2.03435 A30 1.91942 0.00000 0.00000 0.00000 0.00000 1.91942 A31 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A32 1.92369 -0.00000 0.00000 -0.00000 -0.00000 1.92369 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A38 2.17768 -0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04553 0.00000 0.00000 0.00000 0.00000 2.04553 A41 2.15577 0.00000 0.00000 0.00000 0.00000 2.15578 A42 2.13191 0.00000 0.00000 0.00000 0.00000 2.13192 A43 2.05488 0.00000 0.00000 0.00000 0.00000 2.05488 A44 2.09637 -0.00000 0.00000 -0.00000 -0.00000 2.09637 A45 2.00160 -0.00000 0.00000 -0.00000 -0.00000 2.00160 A46 2.07282 0.00000 0.00000 -0.00000 -0.00000 2.07282 A47 2.20865 0.00000 0.00000 0.00000 0.00000 2.20865 A48 2.04913 -0.00000 0.00000 0.00000 0.00000 2.04913 A49 2.11211 0.00000 0.00000 0.00000 0.00000 2.11211 A50 2.12194 -0.00000 0.00000 -0.00000 -0.00000 2.12194 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12322 0.00000 0.00000 0.00000 0.00000 2.12322 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 1.92807 0.00000 0.00000 0.00000 0.00000 1.92807 A55 2.14073 -0.00000 0.00000 -0.00000 -0.00000 2.14072 A56 2.21437 0.00000 0.00000 0.00000 0.00000 2.21437 A57 1.92199 -0.00000 0.00000 0.00000 0.00000 1.92199 A58 2.11025 -0.00000 0.00000 -0.00000 -0.00000 2.11025 A59 2.25087 0.00000 0.00000 0.00000 0.00000 2.25088 A60 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08615 0.00000 0.00000 0.00000 0.00000 2.08615 A62 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A63 2.12607 0.00000 0.00000 0.00000 0.00000 2.12607 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.07631 -0.00000 0.00000 -0.00000 -0.00000 2.07631 A66 2.00532 -0.00000 0.00000 -0.00000 -0.00000 2.00532 A67 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A68 2.15574 0.00000 0.00000 0.00000 0.00000 2.15574 A69 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09860 -0.00000 0.00000 0.00000 0.00000 2.09860 A71 2.07653 0.00000 0.00000 -0.00000 -0.00000 2.07653 A72 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A73 2.07171 -0.00000 0.00000 -0.00000 -0.00000 2.07171 A74 2.10427 0.00000 0.00000 0.00000 0.00000 2.10427 A75 2.09013 -0.00000 0.00000 -0.00000 -0.00000 2.09013 A76 2.10304 0.00000 0.00000 0.00000 0.00000 2.10304 A77 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08999 A78 2.09068 0.00000 0.00000 -0.00000 -0.00000 2.09068 A79 2.10278 0.00000 0.00000 0.00000 0.00000 2.10278 A80 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A81 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A82 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A83 2.09586 0.00000 0.00000 0.00000 0.00000 2.09586 A84 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 A85 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D1 0.00526 -0.00000 0.00000 -0.00001 -0.00001 0.00525 D2 -3.12107 -0.00000 0.00000 -0.00000 -0.00000 -3.12107 D3 -0.00478 0.00000 0.00000 0.00001 0.00001 -0.00477 D4 3.12494 0.00000 0.00000 0.00001 0.00001 3.12494 D5 -2.84355 0.00000 0.00000 -0.00000 -0.00000 -2.84355 D6 -0.75946 -0.00000 0.00000 -0.00000 -0.00000 -0.75946 D7 1.35325 -0.00000 0.00000 -0.00000 -0.00000 1.35325 D8 3.00372 -0.00000 0.00000 -0.00001 -0.00001 3.00371 D9 0.01494 0.00000 0.00000 0.00000 0.00000 0.01494 D10 -1.01660 -0.00000 0.00000 -0.00000 -0.00000 -1.01661 D11 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0.00000 0.00000 -0.00560 D121 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 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=-1.439506D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748932 -1.664389 2.622768 2 9 0 -3.555853 -0.969131 1.768336 3 9 0 -6.961810 -0.892983 -1.449289 4 8 0 -0.770953 0.251599 -1.224661 5 7 0 -2.109164 1.983783 0.749150 6 7 0 1.548944 -1.080073 0.259549 7 7 0 -1.832921 2.689721 -0.368486 8 7 0 -3.694821 3.487527 0.625656 9 7 0 8.590535 0.979985 -1.725809 10 6 0 -1.492861 -0.226081 -0.115076 11 6 0 -0.877928 -1.596626 0.293740 12 6 0 -1.355129 0.789131 1.047531 13 6 0 -2.971500 -0.419446 -0.464914 14 6 0 -0.803466 -2.546277 -0.903100 15 6 0 0.481907 -1.425984 0.908977 16 6 0 -3.932427 -0.776906 0.480844 17 6 0 -3.422346 -0.231623 -1.772449 18 6 0 2.645811 -0.977206 1.082635 19 6 0 -5.275402 -0.941795 0.182406 20 6 0 -4.759810 -0.387368 -2.124196 21 6 0 -3.227290 2.461603 1.316815 22 6 0 2.399120 -1.256207 2.404360 23 6 0 -5.667103 -0.739842 -1.134733 24 6 0 3.931035 -0.573823 0.499592 25 6 0 -2.812051 3.580254 -0.395605 26 6 0 5.129827 -0.655451 1.223762 27 6 0 3.964130 -0.089751 -0.816950 28 6 0 6.329466 -0.255655 0.656736 29 6 0 5.158994 0.311266 -1.394570 30 6 0 6.349584 0.232041 -0.658458 31 6 0 7.584885 0.644213 -1.247515 32 1 0 -1.542632 -2.019849 1.054481 33 1 0 -0.300451 1.052196 1.158491 34 1 0 -1.726033 0.385125 1.988283 35 1 0 -0.126061 -2.143091 -1.657140 36 1 0 -1.792344 -2.676699 -1.350657 37 1 0 -0.432890 -3.524751 -0.586518 38 1 0 -0.969628 1.204768 -1.298560 39 1 0 -2.689632 0.037797 -2.525142 40 1 0 -5.988798 -1.215298 0.951089 41 1 0 -5.101275 -0.239679 -3.142958 42 1 0 -3.649763 2.040195 2.217964 43 1 0 3.081133 -1.233113 3.242841 44 1 0 -2.880767 4.322624 -1.178466 45 1 0 5.131360 -1.046985 2.236292 46 1 0 3.035153 -0.032139 -1.374389 47 1 0 7.254499 -0.322840 1.220374 48 1 0 5.179390 0.688054 -2.412251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443491 0.000000 3 F 8.753986 4.686091 0.000000 4 O 4.558923 4.266600 6.299781 0.000000 5 N 4.998831 3.442579 6.054510 2.947406 0.000000 6 N 2.562469 5.324256 8.682631 3.059110 4.796736 7 N 5.879782 4.574024 6.348969 2.793787 1.350469 8 N 7.090673 4.602915 5.845296 4.737500 2.188791 9 N 9.348452 12.788387 15.667160 9.403146 11.027991 10 C 3.819706 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120812 6.367644 2.394352 3.813485 12 C 3.595581 2.907616 6.363843 2.406878 1.443882 13 C 4.992522 2.372978 4.137125 2.422793 2.827205 14 C 3.952139 4.147239 6.399759 2.816482 4.995620 15 C 1.750776 4.153399 7.826522 2.989374 4.285523 16 C 5.224040 1.355136 3.593891 3.736507 3.319289 17 C 6.226581 3.619240 3.615195 2.750174 3.604294 18 C 2.538183 6.239462 9.936001 4.302076 5.611457 19 C 6.539886 2.339395 2.347080 4.867657 4.348019 20 C 7.383135 4.115794 2.357955 4.138649 4.572133 21 C 5.877046 3.475883 5.731599 4.168550 1.341924 22 C 1.713894 5.995718 10.129637 5.049024 5.793261 23 C 7.492603 3.596909 1.341143 4.996331 4.860667 24 C 3.977812 7.603912 11.070415 5.075733 6.564117 25 C 7.021215 5.092424 6.191978 3.991661 2.086440 26 C 4.708228 8.708386 12.385851 6.452653 7.719702 27 C 4.964740 8.000447 10.973660 4.764847 6.605839 28 C 6.082119 9.973176 13.472177 7.362942 8.731214 29 C 6.284175 9.359057 12.180604 5.932681 7.760088 30 C 6.762410 10.268877 13.382239 7.143040 8.752164 31 C 8.187733 11.653938 14.629081 8.365088 9.987777 32 H 2.799489 2.380474 6.075046 3.308996 4.055028 33 H 3.259623 3.880118 7.413363 2.557683 2.075297 34 H 3.275444 2.287057 6.392482 3.354552 2.058628 35 H 4.394585 4.987538 6.952225 2.517432 5.172429 36 H 4.823998 3.969114 5.469438 3.103876 5.121490 37 H 3.893221 4.672197 7.092064 3.844781 5.910825 38 H 5.153865 4.562921 6.350554 0.976454 2.469519 39 H 6.420447 4.494240 4.502813 2.327722 3.852894 40 H 6.956523 2.578316 2.610068 5.840512 5.032541 41 H 8.336565 5.200119 2.599406 4.761607 5.389343 42 H 5.765096 3.044179 5.746471 4.830972 2.129329 43 H 2.451459 6.803928 11.090198 6.082888 6.595915 44 H 7.966707 6.094428 6.628033 4.585486 3.127499 45 H 4.442547 8.700156 12.643259 6.964325 7.988888 46 H 4.885520 7.361795 10.034238 3.819603 5.919236 47 H 6.788877 10.843508 14.476036 8.409284 9.655089 48 H 7.107345 9.824868 12.281519 6.083375 8.049620 6 7 8 9 10 6 N 0.000000 7 N 5.103213 0.000000 8 N 6.963769 2.256432 0.000000 9 N 7.600623 10.649599 12.757238 0.000000 10 C 3.181544 2.946482 4.380434 10.282213 0.000000 11 C 2.481472 4.441095 5.821827 10.018447 1.556813 12 C 3.542383 2.417774 3.596315 10.326861 1.549607 13 C 4.625548 3.312489 4.120312 11.714475 1.531715 14 C 3.005884 5.362952 6.863222 10.067701 2.545497 15 C 1.296140 4.891765 6.455069 8.858929 2.527481 16 C 5.494208 4.140868 4.273501 12.836688 2.570995 17 C 5.437151 3.609935 4.433647 12.073917 2.543586 18 C 1.375198 5.967507 7.768287 6.859862 4.373477 19 C 6.826183 5.034090 4.723727 14.127941 3.861135 20 C 6.779562 4.595397 4.869363 13.426096 3.838689 21 C 6.039345 2.199213 1.322424 12.292832 3.504597 22 C 2.313879 6.416322 7.924829 7.771259 4.749340 23 C 7.357385 5.200960 4.985932 14.373149 4.327580 24 C 2.447093 6.680379 8.640841 5.392371 5.469679 25 C 6.416086 1.323813 1.353091 11.770718 4.038210 26 C 3.732657 7.887033 9.767109 4.832299 6.770291 27 C 2.823599 6.444562 8.575405 4.834664 5.503632 28 C 4.867320 8.737899 10.700407 3.509381 7.860366 29 C 4.207658 7.456324 9.620810 3.511748 6.795073 30 C 5.060684 8.548548 10.636598 2.592396 7.874584 31 C 6.455771 9.677389 11.782401 1.163117 9.189412 32 H 3.327603 4.928402 5.928491 10.927492 2.141949 33 H 2.962251 2.713229 4.211473 9.347407 2.162824 34 H 3.982562 3.298021 3.918900 10.980888 2.202740 35 H 2.758505 5.284891 7.046351 9.259447 2.814432 36 H 4.038092 5.455710 6.747067 11.014366 2.760775 37 H 3.258827 6.373954 7.828257 10.149524 3.496716 38 H 3.740509 1.953304 4.042311 9.572344 1.929180 39 H 5.193233 3.523893 4.778972 11.347634 2.703759 40 H 7.570606 5.853355 5.242595 14.984726 4.725327 41 H 7.517229 5.192419 5.483851 13.818883 4.710510 42 H 6.371658 3.226844 2.152265 12.903576 3.902731 43 H 3.357240 7.251085 8.663005 7.742014 5.762911 44 H 7.132977 2.102480 2.148239 11.960919 4.873171 45 H 4.091737 8.321601 10.052732 5.636731 7.076943 46 H 2.444735 5.667319 7.853711 5.657752 4.703869 47 H 5.835233 9.704700 11.608626 3.487455 8.849242 48 H 4.841995 7.573384 9.788644 3.491752 7.115587 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881081 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851801 4.482293 17 C 3.550554 3.642474 1.395775 3.601656 4.884643 18 C 3.663710 4.373636 5.853220 4.278157 2.216762 19 C 4.447356 4.371852 2.449455 4.873489 5.823140 20 C 4.730510 4.799568 2.439733 4.669542 6.144466 21 C 4.799522 2.524810 3.397121 5.990142 5.388674 22 C 3.912754 4.485395 6.146256 4.781226 2.437355 23 C 5.070583 5.068842 2.795994 5.193441 6.515970 24 C 4.920836 5.486475 6.971306 5.317294 3.576347 25 C 5.569211 3.463471 4.003477 6.467329 6.133067 26 C 6.151737 6.646241 8.278818 6.580480 4.721860 27 C 5.191323 5.704668 6.952381 5.363946 4.109771 28 C 7.340061 7.765133 9.369787 7.652369 5.968855 29 C 6.552470 6.973235 8.216029 6.630084 5.495407 30 C 7.515826 7.910964 9.345829 7.677566 6.295675 31 C 8.889096 9.231039 10.638661 8.981217 7.706391 32 H 1.095297 2.815239 2.628976 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741914 1.088946 2.866478 4.219519 3.052870 35 H 2.160986 4.174180 3.533961 1.090877 2.732916 36 H 2.169506 4.237268 2.696320 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709342 3.775491 3.728409 39 H 3.728231 3.887081 2.129099 3.586932 4.898417 40 H 5.167061 5.049548 3.426738 5.665439 6.474272 41 H 5.611493 5.714216 3.426394 5.367357 6.999816 42 H 4.961066 2.863638 3.702392 6.235236 5.549643 43 H 4.950101 5.346894 7.144500 5.831238 3.498585 44 H 6.419990 4.446145 4.796313 7.181420 6.979361 45 H 6.339334 6.845364 8.564267 6.879376 4.850033 46 H 4.532380 5.080822 6.087449 4.612807 3.698057 47 H 8.283571 8.682859 10.364390 8.624593 6.868907 48 H 7.016641 7.394609 8.453147 6.966562 6.129115 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091655 2.427681 0.000000 21 C 3.418188 4.103055 6.809813 4.130952 4.722903 22 C 6.634616 7.237746 1.373191 7.995888 8.515455 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866107 7.703992 1.467808 9.219246 9.080188 25 C 4.583475 4.098605 7.262499 5.181806 4.745926 26 C 9.093466 9.071746 2.508741 10.461128 10.444405 27 C 8.031941 7.449372 2.476685 9.332398 8.826358 28 C 10.276628 10.049843 3.777743 11.634807 11.433414 29 C 9.346402 8.606795 3.756700 10.627023 9.970110 30 C 10.394024 9.846146 4.267508 11.714318 11.222775 31 C 11.732658 11.054491 5.696758 13.036375 12.418704 32 H 2.754104 3.837005 4.316358 3.981996 4.808245 33 H 4.122629 4.470439 3.578363 5.447832 5.721386 34 H 2.913909 4.171446 4.667886 4.197610 5.168465 35 H 4.574479 3.812152 4.068038 5.598460 4.977181 36 H 3.397582 2.968705 5.339139 4.182328 3.826911 37 H 4.575661 4.603040 4.330642 5.541916 5.561462 38 H 3.983904 2.881600 4.847938 5.033953 4.193095 39 H 3.353242 1.084438 6.520217 3.869964 2.151083 40 H 2.154526 3.869361 8.638893 1.083796 3.413687 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321677 4.597419 7.073042 3.959603 5.097020 43 H 7.551608 8.273534 2.218441 8.904090 9.539432 44 H 5.464842 4.624639 7.983974 5.941410 5.158413 45 H 9.236167 9.481598 2.741122 10.608026 10.829783 46 H 7.248706 6.472831 2.661148 8.503905 7.838994 47 H 11.220534 11.088748 4.656949 12.588046 12.471324 48 H 9.671676 8.674389 4.626699 10.894555 10.001359 21 22 23 24 25 21 C 0.000000 22 C 6.830911 0.000000 23 C 4.712964 8.823591 0.000000 24 C 7.818138 2.537824 9.737702 0.000000 25 C 2.087147 7.641168 5.230761 7.970379 0.000000 26 C 8.919982 3.035042 11.051846 1.402921 9.145325 27 C 7.923312 3.766526 9.658377 1.403105 7.717713 28 C 9.957448 4.416211 12.139253 2.424540 9.969401 29 C 9.072227 4.950328 10.880106 2.424689 8.673049 30 C 10.029415 5.215544 12.065329 2.799978 9.757827 31 C 11.259743 6.621174 13.324545 4.229256 10.837083 32 H 4.794821 4.235886 4.841728 5.688578 5.922443 33 H 3.252365 3.764119 6.105017 4.580781 3.887728 34 H 2.648849 4.459145 5.152748 5.927748 4.131731 35 H 6.298034 4.864040 5.739787 4.855320 6.446913 36 H 5.964614 5.803992 4.337256 6.372016 6.411036 37 H 6.875157 4.702332 5.954262 5.378797 7.495195 38 H 3.676528 5.578214 5.086710 5.514820 3.138914 39 H 4.574336 7.202071 3.376877 7.304542 4.135083 40 H 4.612948 8.512981 2.163377 9.950801 5.907844 41 H 5.540606 9.384135 2.145529 9.744868 5.232626 42 H 1.080805 6.891298 4.799879 8.200878 3.147107 43 H 7.560205 1.081076 9.794800 2.946593 8.434241 44 H 3.132076 8.475682 5.778767 8.555216 1.081067 45 H 9.111677 2.745389 11.316578 2.163513 9.562217 46 H 7.258065 4.022664 8.734273 2.146586 6.942420 47 H 10.845751 5.084064 13.141089 3.409975 10.917003 48 H 9.366091 5.891502 11.014415 3.410213 8.734690 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812631 6.127966 8.077159 7.506246 8.384047 33 H 5.692823 4.836637 6.776284 6.072284 6.942400 34 H 6.976396 6.361823 8.189913 7.671554 8.499662 35 H 6.175518 4.653148 7.112683 5.833062 6.969404 36 H 7.656992 6.333573 8.709471 7.566437 8.673575 37 H 6.515660 5.584453 7.613286 6.829139 7.753749 38 H 6.857541 5.123446 7.696284 6.194156 7.411261 39 H 8.699357 6.870716 9.568416 7.934349 9.231991 40 H 11.136050 10.171215 12.359094 11.493728 12.526816 41 H 11.131781 9.360254 12.045736 10.422740 11.726783 42 H 9.237757 8.468692 10.358252 9.676456 10.560785 43 H 2.933857 4.309160 4.265563 5.311138 5.296185 44 H 9.732499 8.151831 10.447822 8.987516 10.109533 45 H 1.085595 3.406025 2.134633 3.876695 3.391098 46 H 3.395080 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254322 3.315312 0.000000 34 H 9.860563 2.586411 1.779276 0.000000 35 H 8.209479 3.061822 4.262399 4.716025 0.000000 36 H 9.948443 2.505693 4.735633 4.530748 1.776280 37 H 9.061009 2.487798 4.900106 4.856846 1.774644 38 H 8.573011 4.032777 2.551113 3.470922 3.471072 39 H 10.371391 4.285233 4.506256 4.628193 3.475859 40 H 13.875753 4.519556 6.127140 4.669935 6.483467 41 H 12.857395 5.783722 6.574140 6.173514 5.530224 42 H 11.839579 4.719921 3.649181 2.548087 6.703192 43 H 6.631095 5.175623 4.582823 5.225080 5.926548 44 H 11.093482 6.855919 4.776515 5.183204 7.044359 45 H 4.584412 6.847285 5.922228 7.009728 6.633305 46 H 4.601479 5.550361 4.326374 5.843848 3.811737 47 H 2.671109 8.960852 7.679311 9.041064 8.128104 48 H 2.673002 8.033464 6.550683 8.193981 6.060807 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812842 0.000000 39 H 3.090798 4.641433 2.413449 0.000000 40 H 5.004393 6.210147 6.009136 4.953679 0.000000 41 H 4.483351 6.254670 4.749604 2.504937 4.301250 42 H 6.199528 7.012989 4.499667 5.237223 4.204080 43 H 6.850908 5.680137 6.555628 8.257516 9.355004 44 H 7.085537 8.241590 3.658948 4.495532 6.698018 45 H 7.966169 6.713305 7.401866 9.220408 11.195446 46 H 5.504451 4.984616 4.192130 5.839716 9.393583 47 H 9.695165 8.521329 8.735839 10.632247 13.276066 48 H 7.813682 7.251118 6.270384 7.896650 11.817920 41 42 43 44 45 41 H 0.000000 42 H 6.003681 0.000000 43 H 10.426751 7.554461 0.000000 44 H 5.441000 4.163721 9.271376 0.000000 45 H 11.588567 9.308015 2.291553 10.231688 0.000000 46 H 8.329007 7.866872 4.771086 7.348500 4.296628 47 H 13.103844 11.201877 4.726092 11.404314 2.462558 48 H 10.348270 10.060871 6.330373 8.927399 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864662 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3651662492 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3108223117 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= -0.000000 -0.000000 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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1023. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1461 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1023. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3471 2661. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000386 -0.000001164 -0.000000596 2 9 0.000000209 -0.000000274 0.000000377 3 9 -0.000000282 0.000000902 0.000000872 4 8 -0.000000249 0.000000374 0.000000121 5 7 0.000000178 -0.000000101 0.000000762 6 7 0.000000031 -0.000000395 -0.000000486 7 7 0.000000196 0.000000271 0.000001244 8 7 0.000000442 0.000000327 0.000001597 9 7 -0.000000242 -0.000000143 -0.000001066 10 6 0.000000034 0.000000183 0.000000316 11 6 0.000000033 -0.000000024 -0.000000370 12 6 0.000000272 -0.000000130 0.000000411 13 6 0.000000019 0.000000346 0.000000401 14 6 -0.000000334 0.000000286 -0.000000540 15 6 0.000000049 0.000000010 -0.000000450 16 6 -0.000000071 0.000000070 0.000000504 17 6 -0.000000335 0.000000779 0.000000371 18 6 0.000000142 -0.000000641 -0.000000673 19 6 -0.000000153 0.000000333 0.000000431 20 6 -0.000000523 0.000000896 0.000000690 21 6 0.000000557 -0.000000264 0.000001221 22 6 0.000000250 -0.000000591 -0.000000748 23 6 -0.000000034 0.000000733 0.000000850 24 6 0.000000064 -0.000000494 -0.000000797 25 6 0.000000097 0.000000096 0.000001461 26 6 0.000000212 -0.000000687 -0.000001064 27 6 -0.000000134 -0.000000048 -0.000000631 28 6 -0.000000011 -0.000000700 -0.000001089 29 6 -0.000000199 0.000000029 -0.000000678 30 6 -0.000000093 -0.000000294 -0.000000905 31 6 -0.000000086 -0.000000157 -0.000001075 32 1 0.000000032 -0.000000254 -0.000000284 33 1 0.000000228 -0.000000305 0.000000372 34 1 0.000000308 -0.000000492 0.000000414 35 1 -0.000000394 0.000000493 -0.000000581 36 1 -0.000000427 0.000000498 -0.000000474 37 1 -0.000000332 0.000000182 -0.000000954 38 1 -0.000000100 0.000000441 0.000000506 39 1 -0.000000329 0.000000929 0.000000443 40 1 0.000000142 0.000000143 0.000000644 41 1 -0.000000489 0.000001257 0.000000783 42 1 0.000000429 -0.000000409 0.000001263 43 1 0.000000446 -0.000001119 -0.000000855 44 1 0.000000108 0.000000528 0.000001758 45 1 0.000000305 -0.000001042 -0.000001112 46 1 -0.000000199 0.000000184 -0.000000499 47 1 0.000000188 -0.000000896 -0.000001239 48 1 -0.000000342 0.000000334 -0.000000645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001758 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000046 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= -2.73D-12 DEPred=-1.44D-11 R= 1.90D-01 Trust test= 1.90D-01 RLast= 9.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-4.25587359D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664418D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002056 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 -0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 -0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 -0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 -0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 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 0.000021 0.000004 NO Predicted change in Energy=-1.268640D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748935 -1.664393 2.622771 2 9 0 -3.555855 -0.969133 1.768338 3 9 0 -6.961811 -0.892988 -1.449287 4 8 0 -0.770955 0.251589 -1.224664 5 7 0 -2.109162 1.983784 0.749138 6 7 0 1.548944 -1.080078 0.259551 7 7 0 -1.832916 2.689715 -0.368501 8 7 0 -3.694805 3.487544 0.625645 9 7 0 8.590529 0.980003 -1.725804 10 6 0 -1.492861 -0.226086 -0.115076 11 6 0 -0.877928 -1.596629 0.293746 12 6 0 -1.355131 0.789131 1.047527 13 6 0 -2.971501 -0.419452 -0.464913 14 6 0 -0.803468 -2.546284 -0.903090 15 6 0 0.481907 -1.425985 0.908982 16 6 0 -3.932428 -0.776909 0.480846 17 6 0 -3.422347 -0.231630 -1.772448 18 6 0 2.645810 -0.977209 1.082637 19 6 0 -5.275403 -0.941798 0.182408 20 6 0 -4.759811 -0.387375 -2.124195 21 6 0 -3.227280 2.461618 1.316806 22 6 0 2.399120 -1.256202 2.404363 23 6 0 -5.667104 -0.739847 -1.134731 24 6 0 3.931034 -0.573824 0.499593 25 6 0 -2.812039 3.580256 -0.395621 26 6 0 5.129831 -0.655486 1.223749 27 6 0 3.964122 -0.089715 -0.816936 28 6 0 6.329469 -0.255686 0.656724 29 6 0 5.158985 0.311306 -1.394555 30 6 0 6.349581 0.232049 -0.658455 31 6 0 7.584880 0.644226 -1.247511 32 1 0 -1.542632 -2.019850 1.054489 33 1 0 -0.300453 1.052195 1.158490 34 1 0 -1.726040 0.385130 1.988278 35 1 0 -0.126064 -2.143101 -1.657133 36 1 0 -1.792347 -2.676708 -1.350646 37 1 0 -0.432892 -3.524758 -0.586507 38 1 0 -0.969627 1.204758 -1.298566 39 1 0 -2.689632 0.037789 -2.525142 40 1 0 -5.988799 -1.215300 0.951092 41 1 0 -5.101276 -0.239687 -3.142957 42 1 0 -3.649756 2.040218 2.217958 43 1 0 3.081135 -1.233101 3.242843 44 1 0 -2.880751 4.322623 -1.178485 45 1 0 5.131369 -1.047051 2.236267 46 1 0 3.035140 -0.032079 -1.374366 47 1 0 7.254506 -0.322896 1.220353 48 1 0 5.179375 0.688124 -2.412225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443496 0.000000 3 F 8.753990 4.686091 0.000000 4 O 4.558927 4.266602 6.299779 0.000000 5 N 4.998842 3.442587 6.054510 2.947405 0.000000 6 N 2.562469 5.324257 8.682632 3.059111 4.796737 7 N 5.879790 4.574032 6.348971 2.793785 1.350469 8 N 7.090684 4.602936 5.845317 4.737504 2.188791 9 N 9.348451 12.788385 15.667158 9.403143 11.027978 10 C 3.819711 2.890555 5.668712 1.407305 2.451574 11 C 2.841767 3.120811 6.367645 2.394352 3.813487 12 C 3.595590 2.907619 6.363841 2.406879 1.443882 13 C 4.992526 2.372978 4.137125 2.422792 2.827206 14 C 3.952137 4.147236 6.399759 2.816480 4.995620 15 C 1.750776 4.153400 7.826523 2.989375 4.285524 16 C 5.224044 1.355136 3.593891 3.736507 3.319293 17 C 6.226585 3.619240 3.615195 2.750173 3.604291 18 C 2.538183 6.239463 9.936002 4.302077 5.611458 19 C 6.539891 2.339395 2.347080 4.867656 4.348022 20 C 7.383139 4.115795 2.357955 4.138647 4.572130 21 C 5.877058 3.475902 5.731612 4.168553 1.341924 22 C 1.713894 5.995721 10.129639 5.049025 5.793263 23 C 7.492607 3.596909 1.341144 4.996329 4.860666 24 C 3.977811 7.603913 11.070415 5.075733 6.564115 25 C 7.021224 5.092438 6.191989 3.991662 2.086440 26 C 4.708228 8.708392 12.385853 6.452657 7.719717 27 C 4.964739 8.000442 10.973657 4.764838 6.605813 28 C 6.082118 9.973180 13.472178 7.362946 8.731224 29 C 6.284174 9.359051 12.180600 5.932673 7.760062 30 C 6.762409 10.268876 13.382238 7.143038 8.752156 31 C 8.187732 11.653937 14.629079 8.365086 9.987766 32 H 2.799489 2.380473 6.075049 3.308997 4.055032 33 H 3.259630 3.880119 7.413362 2.557688 2.075297 34 H 3.275459 2.287055 6.392475 3.354552 2.058627 35 H 4.394584 4.987536 6.952224 2.517430 5.172427 36 H 4.823996 3.969110 5.469438 3.103875 5.121489 37 H 3.893217 4.672195 7.092066 3.844779 5.910826 38 H 5.153870 4.562924 6.350553 0.976455 2.469517 39 H 6.420450 4.494241 4.502813 2.327719 3.852889 40 H 6.956526 2.578315 2.610069 5.840512 5.032545 41 H 8.336569 5.200119 2.599406 4.761605 5.389339 42 H 5.765110 3.044203 5.746486 4.830977 2.129330 43 H 2.451460 6.803931 11.090200 6.082887 6.595915 44 H 7.966715 6.094442 6.628046 4.585487 3.127499 45 H 4.442547 8.700166 12.643261 6.964333 7.988918 46 H 4.885519 7.361785 10.034233 3.819586 5.919191 47 H 6.788877 10.843515 14.476038 8.409291 9.655108 48 H 7.107344 9.824859 12.281514 6.083362 8.049580 6 7 8 9 10 6 N 0.000000 7 N 5.103211 0.000000 8 N 6.963770 2.256432 0.000000 9 N 7.600624 10.649582 12.757213 0.000000 10 C 3.181545 2.946482 4.380441 10.282210 0.000000 11 C 2.481472 4.441095 5.821835 10.018448 1.556813 12 C 3.542386 2.417774 3.596316 10.326855 1.549607 13 C 4.625549 3.312490 4.120327 11.714472 1.531715 14 C 3.005884 5.362951 6.863231 10.067707 2.545496 15 C 1.296140 4.891764 6.455073 8.858929 2.527482 16 C 5.494208 4.140873 4.273522 12.836685 2.570995 17 C 5.437152 3.609933 4.433660 12.073915 2.543586 18 C 1.375197 5.967505 7.768285 6.859861 4.373478 19 C 6.826184 5.034094 4.723750 14.127939 3.861135 20 C 6.779563 4.595395 4.869379 13.426094 3.838689 21 C 6.039347 2.199213 1.322424 12.292814 3.504603 22 C 2.313879 6.416321 7.924827 7.771257 4.749341 23 C 7.357386 5.200962 4.985952 14.373146 4.327580 24 C 2.447093 6.680374 8.640834 5.392371 5.469678 25 C 6.416084 1.323813 1.353091 11.770695 4.038214 26 C 3.732654 7.887045 9.767119 4.832299 6.770295 27 C 2.823602 6.444531 8.575371 4.834664 5.503624 28 C 4.867318 8.737906 10.700411 3.509382 7.860369 29 C 4.207661 7.456292 9.620773 3.511748 6.795065 30 C 5.060684 8.548535 10.636580 2.592396 7.874582 31 C 6.455771 9.677374 11.782379 1.163117 9.189409 32 H 3.327603 4.928404 5.928502 10.927492 2.141950 33 H 2.962254 2.713230 4.211469 9.347402 2.162824 34 H 3.982569 3.298021 3.918900 10.980887 2.202738 35 H 2.758505 5.284887 7.046357 9.259454 2.814431 36 H 4.038092 5.455709 6.747079 11.014372 2.760774 37 H 3.258826 6.373953 7.828267 10.149532 3.496716 38 H 3.740509 1.953302 4.042313 9.572337 1.929180 39 H 5.193233 3.523887 4.778979 11.347631 2.703758 40 H 7.570607 5.853361 5.242620 14.984723 4.725327 41 H 7.517230 5.192416 5.483865 13.818881 4.710510 42 H 6.371662 3.226844 2.152265 12.903561 3.902739 43 H 3.357239 7.251082 8.663000 7.742009 5.762911 44 H 7.132974 2.102480 2.148238 11.960891 4.873174 45 H 4.091731 8.321629 10.052761 5.636731 7.076950 46 H 2.444742 5.667266 7.853658 5.657752 4.703855 47 H 5.835230 9.704717 11.608641 3.487455 8.849248 48 H 4.841999 7.573335 9.788589 3.491752 7.115576 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529642 3.903106 3.068515 0.000000 15 C 1.502261 2.881084 3.850549 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851799 4.482294 17 C 3.550556 3.642471 1.395775 3.601657 4.884644 18 C 3.663709 4.373639 5.853221 4.278158 2.216762 19 C 4.447357 4.371851 2.449456 4.873488 5.823141 20 C 4.730512 4.799566 2.439733 4.669543 6.144467 21 C 4.799529 2.524810 3.397132 5.990150 5.388678 22 C 3.912754 4.485398 6.146257 4.781227 2.437355 23 C 5.070584 5.068840 2.795994 5.193441 6.515971 24 C 4.920836 5.486476 6.971305 5.317295 3.576346 25 C 5.569215 3.463472 4.003485 6.467332 6.133068 26 C 6.151734 6.646255 8.278821 6.580471 4.721858 27 C 5.191325 5.704651 6.952375 5.363960 4.109773 28 C 7.340059 7.765143 9.369789 7.652363 5.968854 29 C 6.552473 6.973219 8.216024 6.630098 5.495408 30 C 7.515826 7.910960 9.345827 7.677570 6.295675 31 C 8.889096 9.231034 10.638658 8.981223 7.706391 32 H 1.095297 2.815241 2.628978 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177582 2.610693 34 H 2.741916 1.088946 2.866474 4.219519 3.052876 35 H 2.160986 4.174180 3.533959 1.090877 2.732916 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704278 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709342 3.775491 3.728408 39 H 3.728233 3.887078 2.129099 3.586935 4.898418 40 H 5.167061 5.049547 3.426737 5.665437 6.474272 41 H 5.611496 5.714213 3.426394 5.367360 6.999817 42 H 4.961076 2.863639 3.702405 6.235247 5.549651 43 H 4.950102 5.346895 7.144500 5.831239 3.498585 44 H 6.419993 4.446146 4.796321 7.181423 6.979361 45 H 6.339328 6.845389 8.564272 6.879357 4.850028 46 H 4.532386 5.080790 6.087439 4.612834 3.698060 47 H 8.283568 8.682875 10.364395 8.624582 6.868905 48 H 7.016645 7.394583 8.453138 6.966584 6.129117 16 17 18 19 20 16 C 0.000000 17 C 2.373783 0.000000 18 C 6.608744 6.747587 0.000000 19 C 1.385581 2.785609 7.972283 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418205 4.103063 6.809814 4.130969 4.722912 22 C 6.634617 7.237747 1.373191 7.995889 8.515456 23 C 2.370772 2.388284 8.606835 1.388908 1.387969 24 C 7.866107 7.703991 1.467808 9.219246 9.080188 25 C 4.583487 4.098610 7.262496 5.181819 4.745933 26 C 9.093470 9.071748 2.508740 10.461131 10.444407 27 C 8.031935 7.449367 2.476685 9.332393 8.826354 28 C 10.276631 10.049845 3.777742 11.634809 11.433415 29 C 9.346396 8.606790 3.756700 10.627019 9.970107 30 C 10.394023 9.846144 4.267507 11.714317 11.222774 31 C 11.732656 11.054489 5.696758 13.036373 12.418702 32 H 2.754105 3.837008 4.316357 3.981998 4.808248 33 H 4.122629 4.470439 3.578366 5.447832 5.721385 34 H 2.913904 4.171440 4.667894 4.197604 5.168459 35 H 4.574477 3.812151 4.068038 5.598458 4.977180 36 H 3.397579 2.968708 5.339139 4.182325 3.826913 37 H 4.575660 4.603042 4.330641 5.541916 5.561464 38 H 3.983905 2.881598 4.847937 5.033954 4.193094 39 H 3.353243 1.084438 6.520217 3.869965 2.151084 40 H 2.154525 3.869361 8.638893 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321697 4.597429 7.073045 3.959623 5.097031 43 H 7.551610 8.273534 2.218441 8.904092 9.539433 44 H 5.464855 4.624645 7.983970 5.941424 5.158422 45 H 9.236174 9.481602 2.741121 10.608031 10.829785 46 H 7.248696 6.472823 2.661148 8.503897 7.838988 47 H 11.220539 11.088750 4.656948 12.588050 12.471326 48 H 9.671667 8.674381 4.626699 10.894547 10.001354 21 22 23 24 25 21 C 0.000000 22 C 6.830912 0.000000 23 C 4.712977 8.823592 0.000000 24 C 7.818133 2.537824 9.737701 0.000000 25 C 2.087147 7.641167 5.230771 7.970372 0.000000 26 C 8.919995 3.035044 11.051848 1.402920 9.145336 27 C 7.923284 3.766522 9.658373 1.403105 7.717678 28 C 9.957455 4.416211 12.139254 2.424540 9.969406 29 C 9.072197 4.950324 10.880102 2.424688 8.673011 30 C 10.029402 5.215542 12.065327 2.799977 9.757810 31 C 11.259727 6.621172 13.324543 4.229256 10.837062 32 H 4.794831 4.235886 4.841731 5.688578 5.922449 33 H 3.252361 3.764119 6.105016 4.580782 3.887727 34 H 2.648849 4.459153 5.152741 5.927754 4.131731 35 H 6.298039 4.864041 5.739786 4.855321 6.446913 36 H 5.964623 5.803992 4.337256 6.372017 6.411041 37 H 6.875166 4.702333 5.954263 5.378799 7.495199 38 H 3.676529 5.578214 5.086710 5.514817 3.138914 39 H 4.574339 7.202071 3.376877 7.304540 4.135084 40 H 4.612966 8.512982 2.163377 9.950801 5.907859 41 H 5.540613 9.384136 2.145529 9.744867 5.232631 42 H 1.080805 6.891301 4.799894 8.200876 3.147107 43 H 7.560203 1.081076 9.794801 2.946591 8.434235 44 H 3.132076 8.475679 5.778779 8.555206 1.081067 45 H 9.111706 2.745393 11.316581 2.163512 9.562246 46 H 7.258019 4.022660 8.734267 2.146587 6.942364 47 H 10.845768 5.084065 13.141091 3.409975 10.917019 48 H 9.366046 5.891498 11.014409 3.410213 8.734634 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812628 6.127968 8.077157 7.506249 8.384047 33 H 5.692839 4.836618 6.776296 6.072266 6.942397 34 H 6.976415 6.361812 8.189928 7.671543 8.499664 35 H 6.175510 4.653166 7.112678 5.833079 6.969410 36 H 7.656984 6.333587 8.709465 7.566451 8.673580 37 H 6.515645 5.584474 7.613277 6.829159 7.753754 38 H 6.857549 5.123428 7.696289 6.194139 7.411256 39 H 8.699357 6.870711 9.568416 7.934344 9.231989 40 H 11.136053 10.171210 12.359096 11.493723 12.526814 41 H 11.131782 9.360251 12.045736 10.422737 11.726781 42 H 9.237771 8.468668 10.358260 9.676430 10.560774 43 H 2.933860 4.309154 4.265563 5.311131 5.296181 44 H 9.732509 8.151793 10.447825 8.987474 10.109513 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254317 3.315310 0.000000 34 H 9.860563 2.586412 1.779276 0.000000 35 H 8.209485 3.061821 4.262401 4.716026 0.000000 36 H 9.948449 2.505692 4.735634 4.530746 1.776280 37 H 9.061017 2.487798 4.900107 4.856848 1.774644 38 H 8.573004 4.032778 2.551117 3.470922 3.471070 39 H 10.371389 4.285236 4.506256 4.628187 3.475859 40 H 13.875751 4.519557 6.127139 4.669930 6.483465 41 H 12.857393 5.783726 6.574139 6.173507 5.530225 42 H 11.839565 4.719935 3.649177 2.548087 6.703200 43 H 6.631090 5.175624 4.582820 5.225087 5.926550 44 H 11.093457 6.855925 4.776514 5.183204 7.044359 45 H 4.584413 6.847278 5.922257 7.009758 6.633287 46 H 4.601479 5.550366 4.326337 5.843824 3.811769 47 H 2.671109 8.960848 7.679330 9.041086 8.128093 48 H 2.673002 8.033468 6.550655 8.193961 6.060832 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968042 4.812841 0.000000 39 H 3.090802 4.641435 2.413446 0.000000 40 H 5.004390 6.210146 6.009137 4.953679 0.000000 41 H 4.483354 6.254674 4.749602 2.504938 4.301250 42 H 6.199540 7.013002 4.499670 5.237228 4.204102 43 H 6.850910 5.680140 6.555626 8.257515 9.355006 44 H 7.085542 8.241593 3.658947 4.495533 6.698034 45 H 7.966151 6.713276 7.401881 9.220409 11.195451 46 H 5.504477 4.984654 4.192097 5.839708 9.393575 47 H 9.695155 8.521311 8.735849 10.632249 13.276070 48 H 7.813704 7.251149 6.270357 7.896643 11.817912 41 42 43 44 45 41 H 0.000000 42 H 6.003690 0.000000 43 H 10.426752 7.554462 0.000000 44 H 5.441007 4.163721 9.271370 0.000000 45 H 11.588568 9.308046 2.291565 10.231715 0.000000 46 H 8.329003 7.866832 4.771078 7.348440 4.296628 47 H 13.103845 11.201895 4.726095 11.404329 2.462558 48 H 10.348265 10.060830 6.330365 8.927336 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864655 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3645639238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3102200552 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3427 3133. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3119. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1461 484. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000223 -0.000000338 -0.000000550 2 9 0.000000261 -0.000000265 0.000000241 3 9 -0.000000267 0.000000901 0.000000903 4 8 -0.000000054 0.000000438 0.000000303 5 7 0.000000364 -0.000000024 0.000001041 6 7 -0.000000041 0.000000097 -0.000000612 7 7 0.000000008 0.000000101 0.000000880 8 7 0.000000160 -0.000000253 0.000001585 9 7 -0.000000143 -0.000000109 -0.000001121 10 6 -0.000000045 0.000000092 0.000000046 11 6 -0.000000145 -0.000000036 -0.000000249 12 6 0.000000210 -0.000000301 0.000000529 13 6 -0.000000229 0.000000305 0.000000403 14 6 -0.000000300 0.000000311 -0.000000654 15 6 0.000000082 -0.000000762 -0.000000473 16 6 0.000000097 0.000000174 0.000000363 17 6 -0.000000274 0.000000710 0.000000601 18 6 0.000000075 -0.000000361 -0.000000692 19 6 0.000000117 0.000000292 0.000000754 20 6 -0.000000215 0.000000976 0.000000665 21 6 0.000000301 -0.000000047 0.000001343 22 6 0.000000401 -0.000001244 -0.000000765 23 6 -0.000000426 0.000000699 0.000000592 24 6 0.000000043 -0.000000368 -0.000000765 25 6 0.000000474 0.000000576 0.000001617 26 6 0.000000077 -0.000000778 -0.000000958 27 6 -0.000000117 -0.000000077 -0.000000640 28 6 0.000000200 -0.000000615 -0.000001055 29 6 -0.000000211 0.000000014 -0.000000793 30 6 -0.000000078 -0.000000260 -0.000000980 31 6 -0.000000192 -0.000000222 -0.000000981 32 1 0.000000028 -0.000000154 -0.000000336 33 1 0.000000319 -0.000000356 0.000000364 34 1 0.000000409 -0.000000450 0.000000405 35 1 -0.000000428 0.000000454 -0.000000577 36 1 -0.000000375 0.000000505 -0.000000462 37 1 -0.000000335 0.000000189 -0.000000903 38 1 -0.000000118 0.000000406 0.000000547 39 1 -0.000000459 0.000000883 0.000000476 40 1 0.000000018 0.000000136 0.000000621 41 1 -0.000000534 0.000001254 0.000000764 42 1 0.000000591 -0.000000386 0.000001141 43 1 0.000000435 -0.000001231 -0.000000837 44 1 0.000000140 0.000000540 0.000001687 45 1 0.000000296 -0.000001003 -0.000001133 46 1 -0.000000221 0.000000155 -0.000000466 47 1 0.000000191 -0.000000868 -0.000001263 48 1 -0.000000313 0.000000298 -0.000000604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001687 RMS 0.000000596 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 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= 1.64D-11 DEPred=-1.27D-11 R=-1.29D+00 Trust test=-1.29D+00 RLast= 8.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-7.37457128D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001731 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 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D102 0.02596 -0.00000 0.00000 -0.00000 -0.00000 0.02595 D103 0.00896 0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11844 -0.00000 0.00000 -0.00000 -0.00000 -3.11844 D105 3.13140 0.00000 0.00000 0.00000 0.00000 3.13140 D106 -0.00692 0.00000 0.00000 0.00000 0.00000 -0.00692 D107 -0.00746 0.00000 0.00000 0.00000 0.00000 -0.00746 D108 3.13740 -0.00000 0.00000 0.00000 0.00000 3.13740 D109 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13922 -0.00000 0.00000 -0.00000 -0.00000 -3.13922 D111 3.12324 -0.00000 0.00000 0.00000 0.00000 3.12324 D112 -0.01164 0.00000 0.00000 0.00000 0.00000 -0.01164 D113 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13818 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D116 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00007 D117 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D119 3.13304 -0.00000 0.00000 0.00000 0.00000 3.13304 D120 -0.00560 0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 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 0.000017 0.000004 NO Predicted change in Energy=-1.537639D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748931 -1.664382 2.622769 2 9 0 -3.555852 -0.969133 1.768335 3 9 0 -6.961811 -0.892985 -1.449289 4 8 0 -0.770953 0.251599 -1.224662 5 7 0 -2.109164 1.983783 0.749148 6 7 0 1.548944 -1.080071 0.259549 7 7 0 -1.832922 2.689720 -0.368488 8 7 0 -3.694821 3.487527 0.625655 9 7 0 8.590535 0.979983 -1.725809 10 6 0 -1.492861 -0.226081 -0.115077 11 6 0 -0.877928 -1.596626 0.293740 12 6 0 -1.355129 0.789131 1.047530 13 6 0 -2.971501 -0.419447 -0.464914 14 6 0 -0.803465 -2.546278 -0.903098 15 6 0 0.481907 -1.425982 0.908978 16 6 0 -3.932427 -0.776907 0.480843 17 6 0 -3.422347 -0.231623 -1.772449 18 6 0 2.645810 -0.977204 1.082636 19 6 0 -5.275402 -0.941796 0.182406 20 6 0 -4.759810 -0.387369 -2.124196 21 6 0 -3.227289 2.461604 1.316814 22 6 0 2.399119 -1.256203 2.404361 23 6 0 -5.667103 -0.739844 -1.134732 24 6 0 3.931035 -0.573822 0.499593 25 6 0 -2.812051 3.580254 -0.395606 26 6 0 5.129828 -0.655458 1.223759 27 6 0 3.964129 -0.089743 -0.816947 28 6 0 6.329467 -0.255662 0.656734 29 6 0 5.158993 0.311272 -1.394567 30 6 0 6.349585 0.232040 -0.658458 31 6 0 7.584885 0.644211 -1.247515 32 1 0 -1.542632 -2.019848 1.054482 33 1 0 -0.300452 1.052196 1.158491 34 1 0 -1.726034 0.385125 1.988282 35 1 0 -0.126061 -2.143092 -1.657140 36 1 0 -1.792344 -2.676701 -1.350655 37 1 0 -0.432889 -3.524752 -0.586516 38 1 0 -0.969627 1.204768 -1.298560 39 1 0 -2.689633 0.037797 -2.525143 40 1 0 -5.988798 -1.215301 0.951089 41 1 0 -5.101276 -0.239679 -3.142958 42 1 0 -3.649763 2.040196 2.217963 43 1 0 3.081133 -1.233109 3.242841 44 1 0 -2.880766 4.322624 -1.178467 45 1 0 5.131362 -1.046997 2.236287 46 1 0 3.035151 -0.032127 -1.374385 47 1 0 7.254501 -0.322852 1.220370 48 1 0 5.179389 0.688065 -2.412247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443488 0.000000 3 F 8.753984 4.686091 0.000000 4 O 4.558921 4.266601 6.299782 0.000000 5 N 4.998827 3.442580 6.054510 2.947405 0.000000 6 N 2.562469 5.324255 8.682631 3.059110 4.796735 7 N 5.879778 4.574025 6.348969 2.793787 1.350469 8 N 7.090668 4.602918 5.845297 4.737500 2.188791 9 N 9.348452 12.788386 15.667161 9.403146 11.027992 10 C 3.819704 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120810 6.367644 2.394352 3.813485 12 C 3.595577 2.907616 6.363843 2.406878 1.443882 13 C 4.992521 2.372978 4.137125 2.422794 2.827204 14 C 3.952141 4.147237 6.399759 2.816482 4.995620 15 C 1.750776 4.153397 7.826522 2.989374 4.285522 16 C 5.224038 1.355136 3.593891 3.736508 3.319289 17 C 6.226580 3.619240 3.615195 2.750175 3.604293 18 C 2.538183 6.239460 9.936001 4.302075 5.611456 19 C 6.539885 2.339395 2.347080 4.867657 4.348019 20 C 7.383134 4.115794 2.357955 4.138650 4.572132 21 C 5.877041 3.475885 5.731600 4.168550 1.341924 22 C 1.713894 5.995717 10.129637 5.049023 5.793260 23 C 7.492602 3.596909 1.341143 4.996332 4.860666 24 C 3.977812 7.603911 11.070415 5.075733 6.564117 25 C 7.021210 5.092426 6.191981 3.991661 2.086440 26 C 4.708228 8.708386 12.385852 6.452653 7.719706 27 C 4.964739 8.000446 10.973660 4.764845 6.605836 28 C 6.082119 9.973176 13.472177 7.362943 8.731217 29 C 6.284175 9.359055 12.180604 5.932680 7.760085 30 C 6.762410 10.268876 13.382239 7.143040 8.752165 31 C 8.187733 11.653938 14.629082 8.365088 9.987778 32 H 2.799489 2.380472 6.075046 3.308996 4.055028 33 H 3.259618 3.880118 7.413363 2.557683 2.075297 34 H 3.275440 2.287056 6.392481 3.354552 2.058628 35 H 4.394587 4.987537 6.952226 2.517433 5.172428 36 H 4.823999 3.969112 5.469438 3.103877 5.121490 37 H 3.893223 4.672195 7.092065 3.844781 5.910825 38 H 5.153862 4.562921 6.350555 0.976454 2.469518 39 H 6.420446 4.494240 4.502813 2.327723 3.852893 40 H 6.956521 2.578316 2.610068 5.840513 5.032541 41 H 8.336564 5.200119 2.599406 4.761608 5.389342 42 H 5.765091 3.044182 5.746472 4.830972 2.129329 43 H 2.451459 6.803927 11.090198 6.082887 6.595914 44 H 7.966702 6.094430 6.628035 4.585487 3.127499 45 H 4.442548 8.700157 12.643259 6.964326 7.988894 46 H 4.885519 7.361793 10.034238 3.819600 5.919228 47 H 6.788877 10.843508 14.476036 8.409285 9.655094 48 H 7.107345 9.824867 12.281520 6.083373 8.049616 6 7 8 9 10 6 N 0.000000 7 N 5.103212 0.000000 8 N 6.963768 2.256432 0.000000 9 N 7.600623 10.649600 12.757239 0.000000 10 C 3.181544 2.946481 4.380434 10.282214 0.000000 11 C 2.481472 4.441094 5.821827 10.018447 1.556813 12 C 3.542383 2.417774 3.596315 10.326862 1.549607 13 C 4.625548 3.312488 4.120313 11.714475 1.531716 14 C 3.005884 5.362952 6.863223 10.067702 2.545497 15 C 1.296140 4.891764 6.455069 8.858929 2.527481 16 C 5.494207 4.140868 4.273503 12.836688 2.570995 17 C 5.437151 3.609934 4.433647 12.073918 2.543586 18 C 1.375198 5.967506 7.768286 6.859862 4.373477 19 C 6.826183 5.034090 4.723728 14.127941 3.861135 20 C 6.779562 4.595396 4.869363 13.426097 3.838689 21 C 6.039345 2.199213 1.322424 12.292833 3.504598 22 C 2.313879 6.416321 7.924827 7.771259 4.749340 23 C 7.357385 5.200960 4.985933 14.373150 4.327580 24 C 2.447093 6.680379 8.640841 5.392371 5.469679 25 C 6.416085 1.323813 1.353091 11.770719 4.038211 26 C 3.732656 7.887036 9.767112 4.832299 6.770292 27 C 2.823599 6.444558 8.575400 4.834664 5.503631 28 C 4.867320 8.737903 10.700411 3.509381 7.860367 29 C 4.207659 7.456321 9.620807 3.511748 6.795072 30 C 5.060684 8.548548 10.636599 2.592396 7.874585 31 C 6.455771 9.677390 11.782402 1.163117 9.189412 32 H 3.327603 4.928401 5.928490 10.927492 2.141949 33 H 2.962250 2.713229 4.211472 9.347409 2.162824 34 H 3.982562 3.298021 3.918900 10.980889 2.202739 35 H 2.758505 5.284890 7.046352 9.259447 2.814432 36 H 4.038092 5.455710 6.747068 11.014366 2.760775 37 H 3.258827 6.373954 7.828258 10.149523 3.496716 38 H 3.740508 1.953304 4.042311 9.572344 1.929180 39 H 5.193233 3.523891 4.778971 11.347636 2.703759 40 H 7.570606 5.853356 5.242597 14.984726 4.725327 41 H 7.517229 5.192418 5.483851 13.818885 4.710510 42 H 6.371657 3.226844 2.152265 12.903577 3.902732 43 H 3.357239 7.251084 8.663004 7.742013 5.762911 44 H 7.132976 2.102480 2.148239 11.960919 4.873171 45 H 4.091736 8.321607 10.052738 5.636731 7.076944 46 H 2.444737 5.667311 7.853703 5.657752 4.703867 47 H 5.835232 9.704705 11.608632 3.487455 8.849244 48 H 4.841996 7.573379 9.788638 3.491752 7.115586 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881081 3.850548 2.488145 0.000000 16 C 3.168108 3.068562 1.394853 3.851800 4.482292 17 C 3.550555 3.642473 1.395775 3.601657 4.884644 18 C 3.663710 4.373636 5.853220 4.278158 2.216762 19 C 4.447356 4.371851 2.449455 4.873489 5.823139 20 C 4.730511 4.799568 2.439733 4.669543 6.144466 21 C 4.799522 2.524810 3.397122 5.990143 5.388673 22 C 3.912754 4.485394 6.146256 4.781226 2.437355 23 C 5.070583 5.068841 2.795994 5.193441 6.515970 24 C 4.920836 5.486475 6.971306 5.317294 3.576347 25 C 5.569212 3.463471 4.003478 6.467330 6.133066 26 C 6.151736 6.646244 8.278819 6.580478 4.721860 27 C 5.191323 5.704666 6.952380 5.363948 4.109772 28 C 7.340060 7.765136 9.369787 7.652367 5.968855 29 C 6.552471 6.973233 8.216029 6.630086 5.495408 30 C 7.515826 7.910964 9.345829 7.677566 6.295675 31 C 8.889096 9.231040 10.638661 8.981217 7.706391 32 H 1.095297 2.815238 2.628976 2.157688 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610691 34 H 2.741914 1.088946 2.866478 4.219518 3.052869 35 H 2.160986 4.174180 3.533961 1.090877 2.732916 36 H 2.169506 4.237268 2.696320 1.093251 3.441287 37 H 2.165775 4.704276 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709342 3.775492 3.728408 39 H 3.728232 3.887081 2.129099 3.586934 4.898418 40 H 5.167060 5.049547 3.426738 5.665438 6.474271 41 H 5.611494 5.714215 3.426394 5.367359 6.999816 42 H 4.961066 2.863638 3.702393 6.235237 5.549643 43 H 4.950101 5.346893 7.144499 5.831238 3.498585 44 H 6.419990 4.446146 4.796314 7.181422 6.979361 45 H 6.339333 6.845368 8.564268 6.879372 4.850031 46 H 4.532382 5.080817 6.087447 4.612813 3.698058 47 H 8.283570 8.682863 10.364392 8.624590 6.868907 48 H 7.016642 7.394606 8.453146 6.966566 6.129116 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608742 6.747587 0.000000 19 C 1.385581 2.785608 7.972281 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418190 4.103056 6.809812 4.130954 4.722903 22 C 6.634615 7.237746 1.373191 7.995887 8.515455 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866106 7.703992 1.467808 9.219246 9.080189 25 C 4.583477 4.098606 7.262498 5.181808 4.745927 26 C 9.093466 9.071747 2.508741 10.461128 10.444406 27 C 8.031940 7.449372 2.476685 9.332397 8.826358 28 C 10.276629 10.049845 3.777743 11.634807 11.433415 29 C 9.346401 8.606795 3.756700 10.627023 9.970111 30 C 10.394024 9.846147 4.267508 11.714318 11.222776 31 C 11.732659 11.054492 5.696758 13.036375 12.418705 32 H 2.754103 3.837006 4.316358 3.981995 4.808245 33 H 4.122629 4.470439 3.578362 5.447832 5.721386 34 H 2.913908 4.171445 4.667886 4.197609 5.168464 35 H 4.574478 3.812153 4.068038 5.598459 4.977182 36 H 3.397581 2.968707 5.339139 4.182327 3.826913 37 H 4.575660 4.603041 4.330642 5.541915 5.561464 38 H 3.983905 2.881601 4.847936 5.033954 4.193097 39 H 3.353242 1.084438 6.520218 3.869964 2.151083 40 H 2.154526 3.869361 8.638892 1.083796 3.413687 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321679 4.597420 7.073042 3.959605 5.097021 43 H 7.551608 8.273534 2.218441 8.904089 9.539432 44 H 5.464844 4.624640 7.983972 5.941412 5.158415 45 H 9.236168 9.481599 2.741122 10.608026 10.829783 46 H 7.248704 6.472830 2.661148 8.503904 7.838994 47 H 11.220535 11.088749 4.656949 12.588046 12.471325 48 H 9.671675 8.674389 4.626699 10.894554 10.001360 21 22 23 24 25 21 C 0.000000 22 C 6.830910 0.000000 23 C 4.712965 8.823591 0.000000 24 C 7.818137 2.537824 9.737702 0.000000 25 C 2.087147 7.641167 5.230763 7.970378 0.000000 26 C 8.919985 3.035042 11.051847 1.402920 9.145328 27 C 7.923308 3.766525 9.658377 1.403105 7.717709 28 C 9.957451 4.416210 12.139253 2.424540 9.969404 29 C 9.072224 4.950327 10.880107 2.424689 8.673045 30 C 10.029415 5.215544 12.065329 2.799978 9.757827 31 C 11.259743 6.621173 13.324546 4.229256 10.837083 32 H 4.794820 4.235886 4.841728 5.688578 5.922443 33 H 3.252365 3.764118 6.105016 4.580781 3.887727 34 H 2.648849 4.459145 5.152747 5.927749 4.131731 35 H 6.298035 4.864041 5.739787 4.855320 6.446914 36 H 5.964615 5.803992 4.337257 6.372016 6.411038 37 H 6.875158 4.702333 5.954263 5.378797 7.495196 38 H 3.676528 5.578213 5.086712 5.514819 3.138915 39 H 4.574336 7.202072 3.376877 7.304543 4.135084 40 H 4.612950 8.512980 2.163377 9.950800 5.907847 41 H 5.540606 9.384135 2.145529 9.744869 5.232627 42 H 1.080805 6.891297 4.799880 8.200877 3.147107 43 H 7.560204 1.081076 9.794800 2.946592 8.434238 44 H 3.132077 8.475681 5.778769 8.555215 1.081067 45 H 9.111682 2.745389 11.316579 2.163512 9.562223 46 H 7.258058 4.022663 8.734273 2.146586 6.942411 47 H 10.845756 5.084064 13.141089 3.409975 10.917008 48 H 9.366086 5.891501 11.014416 3.410213 8.734684 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812630 6.127966 8.077159 7.506247 8.384047 33 H 5.692827 4.836634 6.776288 6.072282 6.942401 34 H 6.976399 6.361821 8.189916 7.671553 8.499663 35 H 6.175516 4.653152 7.112682 5.833065 6.969405 36 H 7.656990 6.333575 8.709469 7.566439 8.673575 37 H 6.515656 5.584457 7.613283 6.829142 7.753748 38 H 6.857542 5.123442 7.696285 6.194153 7.411261 39 H 8.699358 6.870717 9.568417 7.934350 9.231993 40 H 11.136050 10.171214 12.359094 11.493727 12.526816 41 H 11.131782 9.360255 12.045737 10.422741 11.726784 42 H 9.237760 8.468688 10.358255 9.676453 10.560785 43 H 2.933858 4.309159 4.265563 5.311137 5.296184 44 H 9.732502 8.151826 10.447826 8.987512 10.109533 45 H 1.085595 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254323 3.315311 0.000000 34 H 9.860564 2.586410 1.779276 0.000000 35 H 8.209479 3.061822 4.262400 4.716025 0.000000 36 H 9.948443 2.505693 4.735634 4.530748 1.776280 37 H 9.061009 2.487798 4.900106 4.856845 1.774644 38 H 8.573011 4.032777 2.551112 3.470922 3.471073 39 H 10.371393 4.285234 4.506256 4.628192 3.475861 40 H 13.875753 4.519555 6.127139 4.669934 6.483466 41 H 12.857397 5.783723 6.574140 6.173513 5.530226 42 H 11.839579 4.719920 3.649180 2.548087 6.703193 43 H 6.631094 5.175623 4.582821 5.225080 5.926549 44 H 11.093482 6.855919 4.776515 5.183204 7.044360 45 H 4.584413 6.847283 5.922233 7.009733 6.633302 46 H 4.601479 5.550363 4.326368 5.843844 3.811743 47 H 2.671109 8.960851 7.679316 9.041069 8.128101 48 H 2.673002 8.033465 6.550680 8.193979 6.060811 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968044 4.812842 0.000000 39 H 3.090800 4.641435 2.413451 0.000000 40 H 5.004392 6.210146 6.009137 4.953679 0.000000 41 H 4.483353 6.254672 4.749605 2.504937 4.301250 42 H 6.199529 7.012990 4.499667 5.237223 4.204082 43 H 6.850909 5.680138 6.555626 8.257517 9.355004 44 H 7.085539 8.241591 3.658948 4.495532 6.698021 45 H 7.966165 6.713299 7.401868 9.220409 11.195446 46 H 5.504457 4.984624 4.192124 5.839716 9.393582 47 H 9.695162 8.521324 8.735841 10.632249 13.276066 48 H 7.813686 7.251123 6.270381 7.896651 11.817919 41 42 43 44 45 41 H 0.000000 42 H 6.003681 0.000000 43 H 10.426752 7.554460 0.000000 44 H 5.441002 4.163721 9.271374 0.000000 45 H 11.588568 9.308021 2.291555 10.231694 0.000000 46 H 8.329008 7.866865 4.771085 7.348490 4.296628 47 H 13.103845 11.201882 4.726093 11.404319 2.462558 48 H 10.348271 10.060866 6.330372 8.927392 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864663 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3652547343 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3109107907 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= -0.000001 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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2033. Iteration 1 A*A^-1 deviation from orthogonality is 3.95D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2033. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1533 430. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000467 -0.000001510 -0.000000651 2 9 0.000000182 -0.000000271 0.000000394 3 9 -0.000000292 0.000000901 0.000000877 4 8 -0.000000354 0.000000333 0.000000136 5 7 0.000000161 -0.000000103 0.000000825 6 7 0.000000060 -0.000000595 -0.000000504 7 7 0.000000362 0.000000474 0.000001416 8 7 0.000000653 0.000000535 0.000001877 9 7 -0.000000273 -0.000000152 -0.000001055 10 6 0.000000024 0.000000134 0.000000327 11 6 -0.000000010 -0.000000014 -0.000000366 12 6 0.000000263 -0.000000114 0.000000421 13 6 0.000000053 0.000000367 0.000000282 14 6 -0.000000313 0.000000314 -0.000000529 15 6 0.000000007 0.000000307 -0.000000420 16 6 -0.000000015 0.000000085 0.000000481 17 6 -0.000000293 0.000000764 0.000000446 18 6 0.000000141 -0.000000719 -0.000000744 19 6 -0.000000140 0.000000324 0.000000483 20 6 -0.000000466 0.000000904 0.000000694 21 6 0.000000412 -0.000000366 0.000001075 22 6 0.000000209 -0.000000353 -0.000000677 23 6 -0.000000072 0.000000739 0.000000793 24 6 0.000000078 -0.000000528 -0.000000788 25 6 -0.000000168 -0.000000178 0.000001158 26 6 0.000000146 -0.000000697 -0.000001046 27 6 -0.000000185 -0.000000079 -0.000000600 28 6 0.000000003 -0.000000757 -0.000000941 29 6 -0.000000318 0.000000049 -0.000000752 30 6 -0.000000149 -0.000000305 -0.000000892 31 6 0.000000157 -0.000000079 -0.000001181 32 1 0.000000059 -0.000000277 -0.000000304 33 1 0.000000215 -0.000000300 0.000000372 34 1 0.000000316 -0.000000463 0.000000400 35 1 -0.000000396 0.000000491 -0.000000580 36 1 -0.000000418 0.000000509 -0.000000461 37 1 -0.000000332 0.000000180 -0.000000951 38 1 -0.000000114 0.000000445 0.000000479 39 1 -0.000000332 0.000000930 0.000000454 40 1 0.000000124 0.000000141 0.000000648 41 1 -0.000000498 0.000001256 0.000000781 42 1 0.000000458 -0.000000389 0.000001226 43 1 0.000000443 -0.000001092 -0.000000836 44 1 0.000000118 0.000000547 0.000001762 45 1 0.000000317 -0.000001037 -0.000001119 46 1 -0.000000195 0.000000192 -0.000000498 47 1 0.000000228 -0.000000895 -0.000001244 48 1 -0.000000324 0.000000357 -0.000000668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001877 RMS 0.000000606 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 0.000000079 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= -5.91D-12 DEPred=-1.54D-11 R= 3.84D-01 Trust test= 3.84D-01 RLast= 7.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-1.62482747D-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= 2.19664420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 -0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 -0.00000 0.00000 0.00000 0.00000 2.09060 A4 1.91176 -0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 0.00000 0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 -0.00000 0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 -0.00000 0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 -0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 -0.00000 0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 -0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 0.00000 0.00000 -0.00000 -0.00000 1.91038 A20 1.88471 -0.00000 0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 0.00000 0.00000 0.00000 0.00000 1.91835 A22 1.90272 -0.00000 0.00000 -0.00000 -0.00000 1.90272 A23 1.88349 -0.00000 0.00000 -0.00000 -0.00000 1.88349 A24 1.89623 -0.00000 0.00000 0.00000 0.00000 1.89623 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90749 0.00000 0.00000 0.00000 0.00000 1.90749 A27 2.14424 0.00000 0.00000 0.00000 0.00000 2.14424 A28 2.10457 -0.00000 0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 0.00000 0.00000 0.00000 0.00000 2.03435 A30 1.91942 -0.00000 0.00000 -0.00000 -0.00000 1.91942 A31 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A32 1.92369 0.00000 0.00000 0.00000 0.00000 1.92369 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89485 -0.00000 0.00000 -0.00000 -0.00000 1.89485 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A38 2.17768 0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04553 -0.00000 0.00000 -0.00000 -0.00000 2.04553 A41 2.15578 -0.00000 0.00000 -0.00000 -0.00000 2.15577 A42 2.13192 -0.00000 0.00000 -0.00000 -0.00000 2.13191 A43 2.05488 -0.00000 0.00000 -0.00000 -0.00000 2.05488 A44 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637 A45 2.00160 0.00000 0.00000 0.00000 0.00000 2.00160 A46 2.07282 -0.00000 0.00000 0.00000 0.00000 2.07282 A47 2.20865 -0.00000 0.00000 -0.00000 -0.00000 2.20865 A48 2.04913 0.00000 0.00000 -0.00000 -0.00000 2.04913 A49 2.11211 -0.00000 0.00000 -0.00000 -0.00000 2.11211 A50 2.12194 0.00000 0.00000 0.00000 0.00000 2.12194 A51 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12322 -0.00000 0.00000 0.00000 0.00000 2.12322 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 1.92807 0.00000 0.00000 0.00000 0.00000 1.92807 A55 2.14072 0.00000 0.00000 0.00000 0.00000 2.14073 A56 2.21437 -0.00000 0.00000 -0.00000 -0.00000 2.21437 A57 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A58 2.11025 0.00000 0.00000 0.00000 0.00000 2.11025 A59 2.25088 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A60 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 A61 2.08615 -0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A63 2.12607 -0.00000 0.00000 -0.00000 -0.00000 2.12607 A64 2.08080 -0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.07631 0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 0.00000 0.00000 -0.00000 -0.00000 2.00532 A67 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A68 2.15574 -0.00000 0.00000 -0.00000 -0.00000 2.15574 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 0.00000 0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 -0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 -0.00000 0.00000 -0.00000 -0.00000 2.10427 A75 2.09013 -0.00000 0.00000 -0.00000 -0.00000 2.09013 A76 2.10304 0.00000 0.00000 0.00000 0.00000 2.10304 A77 2.08999 -0.00000 0.00000 0.00000 0.00000 2.08999 A78 2.09068 -0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10278 0.00000 0.00000 -0.00000 -0.00000 2.10278 A80 2.08972 -0.00000 0.00000 0.00000 0.00000 2.08972 A81 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A82 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A83 2.09586 0.00000 0.00000 -0.00000 -0.00000 2.09586 A84 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 A85 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D1 0.00525 0.00000 0.00000 0.00002 0.00002 0.00527 D2 -3.12107 0.00000 0.00000 0.00001 0.00001 -3.12107 D3 -0.00477 -0.00000 0.00000 -0.00002 -0.00002 -0.00479 D4 3.12494 -0.00000 0.00000 -0.00001 -0.00001 3.12493 D5 -2.84355 -0.00000 0.00000 0.00000 0.00000 -2.84355 D6 -0.75946 0.00000 0.00000 0.00000 0.00000 -0.75946 D7 1.35325 -0.00000 0.00000 0.00000 0.00000 1.35325 D8 3.00371 -0.00000 0.00000 0.00000 0.00000 3.00372 D9 0.01494 -0.00000 0.00000 -0.00001 -0.00001 0.01494 D10 -1.01660 -0.00000 0.00000 0.00000 0.00000 -1.01660 D11 1.06003 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-0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.321138D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748937 -1.664403 2.622771 2 9 0 -3.555855 -0.969128 1.768341 3 9 0 -6.961813 -0.892987 -1.449283 4 8 0 -0.770956 0.251583 -1.224667 5 7 0 -2.109159 1.983785 0.749132 6 7 0 1.548944 -1.080081 0.259552 7 7 0 -1.832913 2.689713 -0.368508 8 7 0 -3.694798 3.487549 0.625639 9 7 0 8.590526 0.980016 -1.725799 10 6 0 -1.492862 -0.226088 -0.115077 11 6 0 -0.877929 -1.596631 0.293747 12 6 0 -1.355129 0.789132 1.047524 13 6 0 -2.971502 -0.419453 -0.464912 14 6 0 -0.803469 -2.546288 -0.903088 15 6 0 0.481907 -1.425988 0.908983 16 6 0 -3.932429 -0.776907 0.480848 17 6 0 -3.422348 -0.231635 -1.772447 18 6 0 2.645810 -0.977212 1.082637 19 6 0 -5.275404 -0.941795 0.182411 20 6 0 -4.759812 -0.387379 -2.124193 21 6 0 -3.227275 2.461623 1.316801 22 6 0 2.399121 -1.256206 2.404363 23 6 0 -5.667105 -0.739847 -1.134727 24 6 0 3.931033 -0.573825 0.499593 25 6 0 -2.812035 3.580255 -0.395630 26 6 0 5.129832 -0.655500 1.223745 27 6 0 3.964119 -0.089701 -0.816930 28 6 0 6.329470 -0.255696 0.656721 29 6 0 5.158980 0.311325 -1.394548 30 6 0 6.349579 0.232055 -0.658452 31 6 0 7.584877 0.644236 -1.247507 32 1 0 -1.542632 -2.019851 1.054491 33 1 0 -0.300451 1.052195 1.158486 34 1 0 -1.726039 0.385133 1.988276 35 1 0 -0.126066 -2.143106 -1.657131 36 1 0 -1.792349 -2.676712 -1.350643 37 1 0 -0.432894 -3.524761 -0.586503 38 1 0 -0.969628 1.204752 -1.298572 39 1 0 -2.689633 0.037781 -2.525142 40 1 0 -5.988800 -1.215294 0.951097 41 1 0 -5.101277 -0.239693 -3.142955 42 1 0 -3.649750 2.040226 2.217955 43 1 0 3.081135 -1.233102 3.242843 44 1 0 -2.880746 4.322621 -1.178496 45 1 0 5.131372 -1.047078 2.236258 46 1 0 3.035135 -0.032055 -1.374356 47 1 0 7.254509 -0.322917 1.220346 48 1 0 5.179369 0.688155 -2.412213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443500 0.000000 3 F 8.753992 4.686091 0.000000 4 O 4.558932 4.266602 6.299778 0.000000 5 N 4.998851 3.442587 6.054510 2.947405 0.000000 6 N 2.562470 5.324258 8.682632 3.059113 4.796736 7 N 5.879798 4.574032 6.348971 2.793786 1.350469 8 N 7.090692 4.602938 5.845321 4.737505 2.188791 9 N 9.348451 12.788383 15.667158 9.403143 11.027969 10 C 3.819715 2.890556 5.668712 1.407305 2.451575 11 C 2.841767 3.120813 6.367646 2.394352 3.813487 12 C 3.595599 2.907619 6.363841 2.406879 1.443882 13 C 4.992529 2.372979 4.137125 2.422792 2.827206 14 C 3.952135 4.147239 6.399760 2.816479 4.995620 15 C 1.750776 4.153401 7.826524 2.989376 4.285525 16 C 5.224047 1.355136 3.593891 3.736507 3.319294 17 C 6.226587 3.619240 3.615195 2.750171 3.604291 18 C 2.538183 6.239464 9.936002 4.302079 5.611458 19 C 6.539893 2.339395 2.347080 4.867655 4.348022 20 C 7.383141 4.115795 2.357955 4.138646 4.572130 21 C 5.877066 3.475903 5.731614 4.168553 1.341924 22 C 1.713894 5.995721 10.129640 5.049027 5.793265 23 C 7.492609 3.596909 1.341144 4.996328 4.860666 24 C 3.977811 7.603912 11.070415 5.075734 6.564112 25 C 7.021232 5.092438 6.191989 3.991661 2.086440 26 C 4.708227 8.708393 12.385853 6.452661 7.719720 27 C 4.964738 8.000439 10.973656 4.764836 6.605800 28 C 6.082118 9.973180 13.472178 7.362948 8.731224 29 C 6.284173 9.359048 12.180599 5.932670 7.760048 30 C 6.762408 10.268874 13.382237 7.143038 8.752148 31 C 8.187732 11.653935 14.629080 8.365085 9.987758 32 H 2.799488 2.380476 6.075050 3.308997 4.055034 33 H 3.259640 3.880119 7.413362 2.557689 2.075297 34 H 3.275467 2.287055 6.392475 3.354553 2.058627 35 H 4.394582 4.987538 6.952225 2.517428 5.172426 36 H 4.823994 3.969113 5.469439 3.103872 5.121489 37 H 3.893212 4.672199 7.092067 3.844778 5.910827 38 H 5.153877 4.562924 6.350552 0.976455 2.469517 39 H 6.420452 4.494241 4.502813 2.327717 3.852889 40 H 6.956528 2.578315 2.610069 5.840511 5.032545 41 H 8.336570 5.200119 2.599406 4.761603 5.389339 42 H 5.765119 3.044204 5.746489 4.830978 2.129330 43 H 2.451461 6.803931 11.090200 6.082890 6.595917 44 H 7.966723 6.094442 6.628046 4.585487 3.127499 45 H 4.442547 8.700169 12.643262 6.964338 7.988928 46 H 4.885518 7.361780 10.034231 3.819580 5.919171 47 H 6.788877 10.843516 14.476039 8.409294 9.655112 48 H 7.107343 9.824854 12.281512 6.083357 8.049560 6 7 8 9 10 6 N 0.000000 7 N 5.103211 0.000000 8 N 6.963769 2.256432 0.000000 9 N 7.600625 10.649571 12.757200 0.000000 10 C 3.181545 2.946482 4.380443 10.282208 0.000000 11 C 2.481472 4.441095 5.821837 10.018449 1.556814 12 C 3.542385 2.417774 3.596316 10.326849 1.549607 13 C 4.625549 3.312491 4.120331 11.714471 1.531715 14 C 3.005884 5.362950 6.863233 10.067712 2.545496 15 C 1.296140 4.891765 6.455074 8.858929 2.527482 16 C 5.494209 4.140873 4.273525 12.836684 2.570995 17 C 5.437152 3.609934 4.433663 12.073914 2.543585 18 C 1.375197 5.967506 7.768285 6.859861 4.373478 19 C 6.826184 5.034094 4.723754 14.127938 3.861135 20 C 6.779563 4.595396 4.869383 13.426094 3.838688 21 C 6.039347 2.199213 1.322424 12.292803 3.504604 22 C 2.313879 6.416323 7.924829 7.771256 4.749342 23 C 7.357386 5.200962 4.985956 14.373146 4.327579 24 C 2.447093 6.680371 8.640830 5.392371 5.469678 25 C 6.416084 1.323813 1.353091 11.770683 4.038214 26 C 3.732653 7.887049 9.767122 4.832300 6.770296 27 C 2.823603 6.444517 8.575355 4.834664 5.503620 28 C 4.867318 8.737907 10.700410 3.509382 7.860370 29 C 4.207662 7.456276 9.620756 3.511749 6.795061 30 C 5.060684 8.548527 10.636570 2.592397 7.874580 31 C 6.455772 9.677365 11.782367 1.163116 9.189407 32 H 3.327603 4.928406 5.928506 10.927493 2.141950 33 H 2.962253 2.713230 4.211468 9.347394 2.162825 34 H 3.982568 3.298021 3.918900 10.980881 2.202738 35 H 2.758505 5.284885 7.046357 9.259458 2.814431 36 H 4.038093 5.455708 6.747081 11.014376 2.760774 37 H 3.258827 6.373953 7.828269 10.149538 3.496716 38 H 3.740510 1.953302 4.042313 9.572333 1.929181 39 H 5.193232 3.523887 4.778982 11.347631 2.703757 40 H 7.570607 5.853361 5.242623 14.984722 4.725327 41 H 7.517230 5.192416 5.483869 13.818882 4.710510 42 H 6.371662 3.226844 2.152264 12.903550 3.902741 43 H 3.357239 7.251083 8.663000 7.742008 5.762912 44 H 7.132974 2.102480 2.148238 11.960879 4.873175 45 H 4.091729 8.321639 10.052771 5.636732 7.076953 46 H 2.444745 5.667243 7.853636 5.657752 4.703848 47 H 5.835229 9.704722 11.608645 3.487456 8.849249 48 H 4.842001 7.573313 9.788564 3.491753 7.115570 11 12 13 14 15 11 C 0.000000 12 C 2.547109 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529642 3.903106 3.068515 0.000000 15 C 1.502261 2.881085 3.850549 2.488145 0.000000 16 C 3.168110 3.068562 1.394853 3.851801 4.482294 17 C 3.550555 3.642471 1.395775 3.601656 4.884644 18 C 3.663709 4.373639 5.853221 4.278158 2.216762 19 C 4.447358 4.371851 2.449456 4.873490 5.823142 20 C 4.730512 4.799566 2.439733 4.669543 6.144467 21 C 4.799530 2.524811 3.397134 5.990151 5.388679 22 C 3.912754 4.485400 6.146257 4.781227 2.437355 23 C 5.070584 5.068839 2.795994 5.193441 6.515972 24 C 4.920836 5.486473 6.971305 5.317296 3.576346 25 C 5.569215 3.463472 4.003486 6.467331 6.133069 26 C 6.151733 6.646257 8.278822 6.580469 4.721857 27 C 5.191326 5.704641 6.952373 5.363967 4.109773 28 C 7.340058 7.765143 9.369789 7.652362 5.968853 29 C 6.552474 6.973208 8.216021 6.630105 5.495409 30 C 7.515826 7.910955 9.345826 7.677573 6.295675 31 C 8.889097 9.231028 10.638657 8.981227 7.706391 32 H 1.095297 2.815242 2.628978 2.157687 2.114854 33 H 2.845617 1.092639 3.454805 4.177582 2.610694 34 H 2.741917 1.088946 2.866473 4.219520 3.052877 35 H 2.160986 4.174179 3.533960 1.090877 2.732916 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704278 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709342 3.775489 3.728410 39 H 3.728232 3.887077 2.129099 3.586932 4.898418 40 H 5.167062 5.049547 3.426737 5.665439 6.474273 41 H 5.611495 5.714212 3.426394 5.367359 6.999817 42 H 4.961079 2.863640 3.702407 6.235249 5.549652 43 H 4.950102 5.346896 7.144500 5.831239 3.498585 44 H 6.419994 4.446146 4.796322 7.181423 6.979362 45 H 6.339326 6.845396 8.564274 6.879350 4.850026 46 H 4.532388 5.080775 6.087434 4.612846 3.698061 47 H 8.283567 8.682878 10.364396 8.624579 6.868904 48 H 7.016647 7.394568 8.453134 6.966594 6.129118 16 17 18 19 20 16 C 0.000000 17 C 2.373783 0.000000 18 C 6.608744 6.747587 0.000000 19 C 1.385581 2.785609 7.972283 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418206 4.103065 6.809813 4.130971 4.722914 22 C 6.634618 7.237747 1.373191 7.995890 8.515457 23 C 2.370772 2.388284 8.606835 1.388908 1.387969 24 C 7.866106 7.703991 1.467808 9.219246 9.080188 25 C 4.583488 4.098611 7.262496 5.181819 4.745933 26 C 9.093471 9.071748 2.508740 10.461132 10.444407 27 C 8.031932 7.449365 2.476685 9.332391 8.826353 28 C 10.276631 10.049845 3.777742 11.634810 11.433416 29 C 9.346394 8.606789 3.756700 10.627017 9.970106 30 C 10.394021 9.846143 4.267507 11.714316 11.222774 31 C 11.732655 11.054489 5.696758 13.036372 12.418702 32 H 2.754106 3.837008 4.316357 3.981999 4.808248 33 H 4.122629 4.470439 3.578366 5.447832 5.721385 34 H 2.913904 4.171440 4.667894 4.197604 5.168458 35 H 4.574478 3.812151 4.068038 5.598459 4.977180 36 H 3.397581 2.968706 5.339139 4.182328 3.826913 37 H 4.575662 4.603041 4.330642 5.541918 5.561464 38 H 3.983905 2.881597 4.847939 5.033953 4.193093 39 H 3.353242 1.084438 6.520217 3.869965 2.151084 40 H 2.154525 3.869361 8.638893 1.083796 3.413688 41 H 3.845355 2.167294 8.855334 3.403135 1.084567 42 H 3.321700 4.597431 7.073045 3.959626 5.097034 43 H 7.551610 8.273534 2.218441 8.904092 9.539433 44 H 5.464855 4.624646 7.983970 5.941424 5.158423 45 H 9.236175 9.481603 2.741120 10.608033 10.829785 46 H 7.248692 6.472820 2.661148 8.503894 7.838987 47 H 11.220541 11.088752 4.656948 12.588051 12.471327 48 H 9.671663 8.674379 4.626699 10.894544 10.001352 21 22 23 24 25 21 C 0.000000 22 C 6.830913 0.000000 23 C 4.712979 8.823592 0.000000 24 C 7.818130 2.537823 9.737701 0.000000 25 C 2.087147 7.641169 5.230771 7.970369 0.000000 26 C 8.919998 3.035044 11.051849 1.402920 9.145340 27 C 7.923270 3.766521 9.658372 1.403105 7.717663 28 C 9.957455 4.416210 12.139254 2.424540 9.969407 29 C 9.072182 4.950323 10.880101 2.424688 8.672994 30 C 10.029393 5.215542 12.065327 2.799977 9.757801 31 C 11.259717 6.621171 13.324543 4.229256 10.837052 32 H 4.794834 4.235885 4.841731 5.688578 5.922451 33 H 3.252361 3.764122 6.105015 4.580779 3.887727 34 H 2.648849 4.459155 5.152740 5.927752 4.131731 35 H 6.298039 4.864041 5.739787 4.855323 6.446912 36 H 5.964625 5.803992 4.337257 6.372018 6.411040 37 H 6.875168 4.702333 5.954264 5.378800 7.495199 38 H 3.676529 5.578217 5.086708 5.514818 3.138914 39 H 4.574341 7.202072 3.376877 7.304540 4.135084 40 H 4.612968 8.512982 2.163377 9.950800 5.907859 41 H 5.540615 9.384136 2.145529 9.744867 5.232631 42 H 1.080805 6.891302 4.799897 8.200872 3.147107 43 H 7.560204 1.081076 9.794801 2.946590 8.434237 44 H 3.132076 8.475682 5.778779 8.555203 1.081067 45 H 9.111716 2.745394 11.316582 2.163512 9.562257 46 H 7.257999 4.022658 8.734264 2.146587 6.942341 47 H 10.845772 5.084065 13.141092 3.409975 10.917025 48 H 9.366024 5.891496 11.014407 3.410213 8.734609 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791790 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718017 3.719402 2.451941 2.453044 1.429280 32 H 6.812627 6.127969 8.077156 7.506249 8.384047 33 H 5.692843 4.836605 6.776296 6.072253 6.942391 34 H 6.976417 6.361803 8.189928 7.671534 8.499659 35 H 6.175507 4.653173 7.112677 5.833086 6.969413 36 H 7.656981 6.333592 8.709464 7.566457 8.673582 37 H 6.515642 5.584484 7.613275 6.829169 7.753759 38 H 6.857553 5.123421 7.696292 6.194131 7.411253 39 H 8.699358 6.870709 9.568416 7.934343 9.231989 40 H 11.136053 10.171207 12.359096 11.493721 12.526813 41 H 11.131782 9.360251 12.045737 10.422737 11.726782 42 H 9.237773 8.468655 10.358259 9.676415 10.560766 43 H 2.933861 4.309151 4.265563 5.311129 5.296179 44 H 9.732513 8.151778 10.447827 8.987457 10.109504 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157104 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254310 3.315312 0.000000 34 H 9.860557 2.586415 1.779276 0.000000 35 H 8.209489 3.061821 4.262400 4.716026 0.000000 36 H 9.948452 2.505692 4.735634 4.530747 1.776280 37 H 9.061022 2.487798 4.900108 4.856850 1.774644 38 H 8.573001 4.032779 2.551118 3.470922 3.471068 39 H 10.371388 4.285234 4.506255 4.628187 3.475857 40 H 13.875749 4.519558 6.127138 4.669929 6.483467 41 H 12.857394 5.783725 6.574139 6.173506 5.530224 42 H 11.839555 4.719938 3.649176 2.548088 6.703201 43 H 6.631089 5.175624 4.582822 5.225088 5.926550 44 H 11.093446 6.855926 4.776515 5.183204 7.044357 45 H 4.584414 6.847276 5.922266 7.009765 6.633280 46 H 4.601480 5.550368 4.326318 5.843811 3.811783 47 H 2.671110 8.960847 7.679334 9.041089 8.128090 48 H 2.673002 8.033470 6.550637 8.193948 6.060843 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968040 4.812840 0.000000 39 H 3.090799 4.641433 2.413444 0.000000 40 H 5.004393 6.210148 6.009136 4.953679 0.000000 41 H 4.483353 6.254672 4.749600 2.504938 4.301251 42 H 6.199543 7.013005 4.499670 5.237230 4.204105 43 H 6.850910 5.680140 6.555628 8.257515 9.355006 44 H 7.085541 8.241592 3.658947 4.495534 6.698034 45 H 7.966145 6.713267 7.401889 9.220410 11.195452 46 H 5.504487 4.984670 4.192084 5.839705 9.393572 47 H 9.695152 8.521307 8.735854 10.632250 13.276071 48 H 7.813713 7.251164 6.270346 7.896640 11.817909 41 42 43 44 45 41 H 0.000000 42 H 6.003693 0.000000 43 H 10.426752 7.554462 0.000000 44 H 5.441008 4.163721 9.271372 0.000000 45 H 11.588568 9.308055 2.291569 10.231727 0.000000 46 H 8.329002 7.866813 4.771075 7.348416 4.296628 47 H 13.103846 11.201898 4.726095 11.404335 2.462559 48 H 10.348265 10.060810 6.330362 8.927310 4.962018 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303947 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864652 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3643829577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3100391076 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= 0.000001 -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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2319 1775. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1332 231. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000088 0.000000218 -0.000000502 2 9 0.000000308 -0.000000267 0.000000180 3 9 -0.000000213 0.000000910 0.000000914 4 8 0.000000138 0.000000510 0.000000334 5 7 0.000000506 -0.000000077 0.000001041 6 7 -0.000000097 0.000000438 -0.000000611 7 7 -0.000000244 -0.000000136 0.000000630 8 7 -0.000000101 -0.000000569 0.000001234 9 7 -0.000000083 -0.000000088 -0.000001147 10 6 -0.000000032 0.000000135 -0.000000021 11 6 -0.000000138 -0.000000048 -0.000000188 12 6 0.000000196 -0.000000370 0.000000552 13 6 -0.000000294 0.000000264 0.000000590 14 6 -0.000000303 0.000000284 -0.000000684 15 6 0.000000086 -0.000001267 -0.000000522 16 6 0.000000017 0.000000171 0.000000365 17 6 -0.000000326 0.000000715 0.000000533 18 6 0.000000105 -0.000000204 -0.000000626 19 6 0.000000175 0.000000298 0.000000749 20 6 -0.000000237 0.000000977 0.000000656 21 6 0.000000372 0.000000155 0.000001494 22 6 0.000000473 -0.000001651 -0.000000854 23 6 -0.000000502 0.000000670 0.000000624 24 6 0.000000008 -0.000000306 -0.000000783 25 6 0.000000793 0.000000988 0.000001993 26 6 0.000000108 -0.000000783 -0.000000968 27 6 -0.000000042 -0.000000061 -0.000000651 28 6 0.000000259 -0.000000547 -0.000001181 29 6 -0.000000127 0.000000000 -0.000000754 30 6 -0.000000073 -0.000000265 -0.000000968 31 6 -0.000000413 -0.000000302 -0.000000874 32 1 -0.000000002 -0.000000097 -0.000000336 33 1 0.000000351 -0.000000384 0.000000357 34 1 0.000000434 -0.000000460 0.000000416 35 1 -0.000000430 0.000000449 -0.000000585 36 1 -0.000000384 0.000000494 -0.000000483 37 1 -0.000000338 0.000000188 -0.000000891 38 1 -0.000000119 0.000000398 0.000000576 39 1 -0.000000473 0.000000878 0.000000454 40 1 0.000000016 0.000000142 0.000000593 41 1 -0.000000534 0.000001255 0.000000759 42 1 0.000000594 -0.000000421 0.000001179 43 1 0.000000442 -0.000001288 -0.000000841 44 1 0.000000144 0.000000500 0.000001688 45 1 0.000000288 -0.000001005 -0.000001126 46 1 -0.000000236 0.000000148 -0.000000462 47 1 0.000000152 -0.000000863 -0.000001282 48 1 -0.000000312 0.000000274 -0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001993 RMS 0.000000625 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 0.000000115 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= 3.77D-11 DEPred=-3.32D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-3.52268352D-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= 2.19664430D-03 Quartic linear search produced a step of -0.76124. Iteration 1 RMS(Cart)= 0.00003120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 -0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 -0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 -0.00000 -0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 0.00000 -0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 -0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 -0.00000 -0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 -0.00000 0.00000 2.59875 R12 2.50164 -0.00000 -0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 -0.00000 -0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 -0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 -0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 0.00000 0.00000 -0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 -0.00000 -0.00000 0.00000 0.00000 2.83886 R21 2.06981 -0.00000 -0.00000 0.00000 -0.00000 2.06981 R22 2.06479 0.00000 0.00000 -0.00000 0.00000 2.06479 R23 2.05781 -0.00000 -0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 -0.00000 0.00000 -0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 -0.00000 -0.00000 0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 -0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 -0.00000 -0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 0.00000 -0.00000 0.00000 -0.00000 2.62991 R31 2.04929 -0.00000 -0.00000 0.00000 -0.00000 2.04929 R32 2.59495 0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 0.00000 0.00000 -0.00000 0.00000 2.04808 R36 2.62288 0.00000 0.00000 -0.00000 0.00000 2.62288 R37 2.04953 0.00000 0.00000 -0.00000 0.00000 2.04954 R38 2.04242 -0.00000 -0.00000 0.00000 -0.00000 2.04242 R39 2.04294 -0.00000 -0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 -0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 0.00000 0.00000 -0.00000 0.00000 2.04292 R43 2.61881 0.00000 0.00000 -0.00000 0.00000 2.61881 R44 2.05148 -0.00000 -0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 -0.00000 -0.00000 0.00000 -0.00000 2.61995 R46 2.05021 0.00000 -0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 -0.00000 -0.00000 0.00000 0.00000 2.65100 R48 2.05093 -0.00000 -0.00000 0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 -0.00000 0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 -0.00000 0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 -0.00000 0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.658192D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748935 -1.664406 2.622764 2 9 0 -3.555852 -0.969125 1.768338 3 9 0 -6.961812 -0.892981 -1.449284 4 8 0 -0.770955 0.251598 -1.224664 5 7 0 -2.109161 1.983784 0.749149 6 7 0 1.548944 -1.080073 0.259548 7 7 0 -1.832919 2.689722 -0.368487 8 7 0 -3.694821 3.487526 0.625653 9 7 0 8.590533 0.979993 -1.725805 10 6 0 -1.492860 -0.226081 -0.115077 11 6 0 -0.877928 -1.596626 0.293739 12 6 0 -1.355126 0.789132 1.047530 13 6 0 -2.971501 -0.419445 -0.464913 14 6 0 -0.803467 -2.546276 -0.903102 15 6 0 0.481907 -1.425986 0.908976 16 6 0 -3.932427 -0.776902 0.480846 17 6 0 -3.422347 -0.231624 -1.772447 18 6 0 2.645811 -0.977211 1.082635 19 6 0 -5.275402 -0.941790 0.182409 20 6 0 -4.759811 -0.387368 -2.124194 21 6 0 -3.227288 2.461603 1.316813 22 6 0 2.399121 -1.256218 2.404358 23 6 0 -5.667104 -0.739840 -1.134729 24 6 0 3.931035 -0.573824 0.499593 25 6 0 -2.812051 3.580252 -0.395608 26 6 0 5.129826 -0.655446 1.223765 27 6 0 3.964131 -0.089756 -0.816951 28 6 0 6.329464 -0.255648 0.656739 29 6 0 5.158994 0.311263 -1.394570 30 6 0 6.349583 0.232044 -0.658456 31 6 0 7.584884 0.644219 -1.247512 32 1 0 -1.542632 -2.019850 1.054479 33 1 0 -0.300448 1.052197 1.158487 34 1 0 -1.726028 0.385127 1.988283 35 1 0 -0.126062 -2.143089 -1.657142 36 1 0 -1.792345 -2.676696 -1.350659 37 1 0 -0.432892 -3.524751 -0.586522 38 1 0 -0.969629 1.204767 -1.298563 39 1 0 -2.689633 0.037795 -2.525142 40 1 0 -5.988798 -1.215292 0.951094 41 1 0 -5.101277 -0.239681 -3.142956 42 1 0 -3.649762 2.040195 2.217962 43 1 0 3.081135 -1.233130 3.242839 44 1 0 -2.880767 4.322622 -1.178470 45 1 0 5.131359 -1.046975 2.236296 46 1 0 3.035154 -0.032149 -1.374391 47 1 0 7.254497 -0.322828 1.220380 48 1 0 5.179390 0.688049 -2.412252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443495 0.000000 3 F 8.753986 4.686091 0.000000 4 O 4.558930 4.266601 6.299779 0.000000 5 N 4.998843 3.442577 6.054511 2.947406 0.000000 6 N 2.562469 5.324256 8.682631 3.059112 4.796735 7 N 5.879794 4.574023 6.348970 2.793788 1.350469 8 N 7.090685 4.602910 5.845292 4.737499 2.188791 9 N 9.348453 12.788385 15.667161 9.403147 11.027985 10 C 3.819712 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120814 6.367643 2.394352 3.813486 12 C 3.595592 2.907616 6.363844 2.406878 1.443882 13 C 4.992526 2.372978 4.137125 2.422792 2.827205 14 C 3.952136 4.147243 6.399759 2.816480 4.995620 15 C 1.750776 4.153400 7.826522 2.989377 4.285524 16 C 5.224043 1.355136 3.593890 3.736507 3.319288 17 C 6.226583 3.619240 3.615195 2.750173 3.604295 18 C 2.538183 6.239462 9.936001 4.302080 5.611458 19 C 6.539888 2.339395 2.347080 4.867656 4.348018 20 C 7.383137 4.115795 2.357955 4.138647 4.572134 21 C 5.877058 3.475878 5.731595 4.168548 1.341924 22 C 1.713894 5.995719 10.129638 5.049029 5.793267 23 C 7.492604 3.596909 1.341143 4.996330 4.860667 24 C 3.977812 7.603911 11.070415 5.075736 6.564116 25 C 7.021227 5.092420 6.191975 3.991659 2.086440 26 C 4.708228 8.708385 12.385851 6.452654 7.719698 27 C 4.964740 8.000447 10.973661 4.764850 6.605839 28 C 6.082118 9.973174 13.472177 7.362944 8.731209 29 C 6.284175 9.359056 12.180604 5.932683 7.760086 30 C 6.762410 10.268875 13.382239 7.143042 8.752160 31 C 8.187734 11.653936 14.629082 8.365089 9.987772 32 H 2.799489 2.380478 6.075045 3.308996 4.055030 33 H 3.259638 3.880119 7.413363 2.557683 2.075297 34 H 3.275453 2.287057 6.392484 3.354552 2.058628 35 H 4.394582 4.987542 6.952226 2.517430 5.172428 36 H 4.823995 3.969119 5.469438 3.103872 5.121489 37 H 3.893214 4.672202 7.092063 3.844779 5.910826 38 H 5.153874 4.562921 6.350552 0.976454 2.469519 39 H 6.420449 4.494241 4.502813 2.327720 3.852896 40 H 6.956524 2.578316 2.610068 5.840512 5.032540 41 H 8.336566 5.200119 2.599406 4.761605 5.389344 42 H 5.765107 3.044173 5.746467 4.830971 2.129329 43 H 2.451459 6.803929 11.090198 6.082894 6.595923 44 H 7.966719 6.094424 6.628029 4.585485 3.127499 45 H 4.442547 8.700154 12.643259 6.964327 7.988882 46 H 4.885520 7.361796 10.034239 3.819607 5.919239 47 H 6.788877 10.843505 14.476035 8.409286 9.655082 48 H 7.107346 9.824868 12.281520 6.083376 8.049619 6 7 8 9 10 6 N 0.000000 7 N 5.103212 0.000000 8 N 6.963768 2.256432 0.000000 9 N 7.600623 10.649593 12.757233 0.000000 10 C 3.181544 2.946483 4.380432 10.282212 0.000000 11 C 2.481473 4.441095 5.821826 10.018447 1.556813 12 C 3.542381 2.417774 3.596315 10.326856 1.549607 13 C 4.625548 3.312489 4.120310 11.714474 1.531715 14 C 3.005885 5.362952 6.863220 10.067703 2.545497 15 C 1.296140 4.891767 6.455070 8.858929 2.527482 16 C 5.494208 4.140868 4.273497 12.836687 2.570995 17 C 5.437151 3.609938 4.433645 12.073918 2.543586 18 C 1.375198 5.967509 7.768289 6.859862 4.373478 19 C 6.826183 5.034090 4.723722 14.127940 3.861135 20 C 6.779562 4.595399 4.869360 13.426097 3.838689 21 C 6.039344 2.199213 1.322424 12.292827 3.504596 22 C 2.313879 6.416329 7.924836 7.771260 4.749343 23 C 7.357385 5.200961 4.985928 14.373149 4.327580 24 C 2.447093 6.680379 8.640841 5.392371 5.469679 25 C 6.416084 1.323813 1.353091 11.770714 4.038209 26 C 3.732658 7.887029 9.767105 4.832300 6.770290 27 C 2.823597 6.444564 8.575406 4.834664 5.503632 28 C 4.867321 8.737894 10.700403 3.509382 7.860365 29 C 4.207657 7.456323 9.620810 3.511749 6.795072 30 C 5.060683 8.548544 10.636595 2.592396 7.874583 31 C 6.455771 9.677384 11.782397 1.163117 9.189411 32 H 3.327603 4.928404 5.928491 10.927492 2.141950 33 H 2.962248 2.713227 4.211473 9.347401 2.162823 34 H 3.982559 3.298021 3.918901 10.980881 2.202740 35 H 2.758506 5.284890 7.046349 9.259448 2.814432 36 H 4.038093 5.455708 6.747064 11.014367 2.760774 37 H 3.258829 6.373954 7.828255 10.149527 3.496716 38 H 3.740510 1.953305 4.042310 9.572343 1.929180 39 H 5.193233 3.523895 4.778971 11.347635 2.703758 40 H 7.570607 5.853355 5.242590 14.984725 4.725327 41 H 7.517229 5.192421 5.483849 13.818885 4.710510 42 H 6.371656 3.226844 2.152265 12.903572 3.902730 43 H 3.357239 7.251094 8.663015 7.742016 5.762914 44 H 7.132976 2.102480 2.148239 11.960915 4.873170 45 H 4.091738 8.321596 10.052727 5.636731 7.076942 46 H 2.444733 5.667324 7.853716 5.657753 4.703870 47 H 5.835233 9.704693 11.608620 3.487455 8.849241 48 H 4.841994 7.573384 9.788644 3.491753 7.115587 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881083 3.850548 2.488144 0.000000 16 C 3.168110 3.068562 1.394853 3.851803 4.482293 17 C 3.550553 3.642474 1.395775 3.601654 4.884643 18 C 3.663710 4.373636 5.853221 4.278158 2.216762 19 C 4.447357 4.371852 2.449455 4.873491 5.823140 20 C 4.730509 4.799569 2.439733 4.669540 6.144466 21 C 4.799521 2.524810 3.397118 5.990140 5.388675 22 C 3.912754 4.485400 6.146258 4.781225 2.437354 23 C 5.070582 5.068842 2.795994 5.193441 6.515970 24 C 4.920836 5.486473 6.971306 5.317295 3.576347 25 C 5.569210 3.463471 4.003474 6.467326 6.133068 26 C 6.151738 6.646237 8.278818 6.580483 4.721861 27 C 5.191322 5.704667 6.952382 5.363944 4.109770 28 C 7.340061 7.765128 9.369786 7.652371 5.968856 29 C 6.552469 6.973232 8.216029 6.630083 5.495407 30 C 7.515825 7.910960 9.345828 7.677567 6.295675 31 C 8.889096 9.231034 10.638660 8.981219 7.706391 32 H 1.095297 2.815242 2.628976 2.157687 2.114854 33 H 2.845617 1.092639 3.454805 4.177581 2.610695 34 H 2.741915 1.088946 2.866479 4.219520 3.052870 35 H 2.160986 4.174179 3.533962 1.090877 2.732915 36 H 2.169506 4.237268 2.696320 1.093251 3.441287 37 H 2.165775 4.704278 4.012761 1.093144 2.734627 38 H 3.223606 2.413610 2.709341 3.775490 3.728411 39 H 3.728229 3.887081 2.129099 3.586928 4.898417 40 H 5.167062 5.049548 3.426738 5.665441 6.474272 41 H 5.611492 5.714216 3.426394 5.367355 6.999816 42 H 4.961065 2.863638 3.702389 6.235234 5.549644 43 H 4.950101 5.346900 7.144502 5.831236 3.498584 44 H 6.419989 4.446145 4.796310 7.181417 6.979363 45 H 6.339336 6.845359 8.564266 6.879381 4.850034 46 H 4.532379 5.080823 6.087450 4.612803 3.698055 47 H 8.283572 8.682853 10.364390 8.624597 6.868908 48 H 7.016639 7.394607 8.453147 6.966560 6.129114 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747588 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418183 4.103053 6.809815 4.130947 4.722900 22 C 6.634617 7.237748 1.373191 7.995888 8.515456 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866106 7.703993 1.467808 9.219246 9.080189 25 C 4.583471 4.098603 7.262502 5.181802 4.745923 26 C 9.093465 9.071746 2.508741 10.461127 10.444406 27 C 8.031941 7.449373 2.476685 9.332398 8.826359 28 C 10.276627 10.049844 3.777743 11.634806 11.433415 29 C 9.346402 8.606796 3.756700 10.627023 9.970112 30 C 10.394023 9.846146 4.267508 11.714317 11.222776 31 C 11.732658 11.054492 5.696758 13.036374 12.418705 32 H 2.754105 3.837004 4.316358 3.981996 4.808243 33 H 4.122629 4.470439 3.578364 5.447833 5.721386 34 H 2.913910 4.171447 4.667884 4.197612 5.168467 35 H 4.574481 3.812151 4.068038 5.598462 4.977181 36 H 3.397585 2.968702 5.339139 4.182330 3.826909 37 H 4.575663 4.603037 4.330642 5.541917 5.561460 38 H 3.983903 2.881599 4.847942 5.033952 4.193095 39 H 3.353242 1.084438 6.520219 3.869964 2.151084 40 H 2.154526 3.869361 8.638892 1.083796 3.413687 41 H 3.845355 2.167294 8.855334 3.403135 1.084567 42 H 3.321672 4.597417 7.073044 3.959598 5.097017 43 H 7.551609 8.273536 2.218441 8.904090 9.539433 44 H 5.464839 4.624637 7.983977 5.941406 5.158411 45 H 9.236166 9.481599 2.741122 10.608025 10.829783 46 H 7.248707 6.472832 2.661148 8.503906 7.838996 47 H 11.220533 11.088748 4.656949 12.588044 12.471324 48 H 9.671676 8.674390 4.626699 10.894555 10.001361 21 22 23 24 25 21 C 0.000000 22 C 6.830917 0.000000 23 C 4.712960 8.823591 0.000000 24 C 7.818137 2.537825 9.737702 0.000000 25 C 2.087147 7.641176 5.230757 7.970380 0.000000 26 C 8.919978 3.035042 11.051846 1.402920 9.145322 27 C 7.923313 3.766526 9.658378 1.403105 7.717716 28 C 9.957443 4.416210 12.139252 2.424540 9.969397 29 C 9.072226 4.950328 10.880107 2.424689 8.673049 30 C 10.029411 5.215545 12.065329 2.799978 9.757824 31 C 11.259738 6.621175 13.324545 4.229257 10.837079 32 H 4.794821 4.235885 4.841727 5.688578 5.922442 33 H 3.252366 3.764127 6.105017 4.580779 3.887727 34 H 2.648850 4.459147 5.152750 5.927744 4.131732 35 H 6.298032 4.864039 5.739788 4.855320 6.446910 36 H 5.964611 5.803991 4.337256 6.372016 6.411032 37 H 6.875156 4.702330 5.954261 5.378799 7.495193 38 H 3.676527 5.578221 5.086709 5.514822 3.138913 39 H 4.574334 7.202073 3.376877 7.304543 4.135082 40 H 4.612943 8.512981 2.163377 9.950800 5.907840 41 H 5.540604 9.384136 2.145529 9.744869 5.232624 42 H 1.080805 6.891304 4.799875 8.200877 3.147107 43 H 7.560214 1.081076 9.794801 2.946593 8.434251 44 H 3.132076 8.475691 5.778763 8.555217 1.081067 45 H 9.111671 2.745388 11.316578 2.163513 9.562213 46 H 7.258069 4.022665 8.734274 2.146586 6.942425 47 H 10.845744 5.084063 13.141088 3.409975 10.916998 48 H 9.366091 5.891503 11.014416 3.410213 8.734691 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812632 6.127965 8.077160 7.506245 8.384047 33 H 5.692818 4.836635 6.776278 6.072280 6.942395 34 H 6.976390 6.361820 8.189906 7.671550 8.499656 35 H 6.175521 4.653146 7.112686 5.833061 6.969405 36 H 7.656995 6.333571 8.709473 7.566435 8.673576 37 H 6.515664 5.584451 7.613291 6.829139 7.753751 38 H 6.857542 5.123449 7.696284 6.194157 7.411262 39 H 8.699357 6.870717 9.568417 7.934350 9.231992 40 H 11.136049 10.171215 12.359092 11.493728 12.526815 41 H 11.131782 9.360256 12.045737 10.422742 11.726784 42 H 9.237753 8.468692 10.358247 9.676454 10.560781 43 H 2.933856 4.309162 4.265563 5.311140 5.296186 44 H 9.732497 8.151834 10.447819 8.987517 10.109531 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395079 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254316 3.315315 0.000000 34 H 9.860556 2.586414 1.779276 0.000000 35 H 8.209480 3.061821 4.262397 4.716025 0.000000 36 H 9.948444 2.505693 4.735633 4.530750 1.776280 37 H 9.061012 2.487797 4.900107 4.856847 1.774644 38 H 8.573010 4.032778 2.551112 3.470923 3.471070 39 H 10.371392 4.285230 4.506255 4.628194 3.475856 40 H 13.875752 4.519557 6.127140 4.669937 6.483470 41 H 12.857397 5.783720 6.574139 6.173515 5.530223 42 H 11.839574 4.719921 3.649182 2.548088 6.703190 43 H 6.631096 5.175623 4.582832 5.225083 5.926546 44 H 11.093478 6.855918 4.776514 5.183204 7.044356 45 H 4.584413 6.847287 5.922223 7.009721 6.633310 46 H 4.601480 5.550360 4.326375 5.843847 3.811732 47 H 2.671109 8.960853 7.679304 9.041056 8.128107 48 H 2.673002 8.033463 6.550680 8.193978 6.060805 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968040 4.812840 0.000000 39 H 3.090792 4.641429 2.413449 0.000000 40 H 5.004397 6.210149 6.009135 4.953679 0.000000 41 H 4.483347 6.254667 4.749603 2.504938 4.301250 42 H 6.199526 7.012988 4.499667 5.237221 4.204074 43 H 6.850907 5.680134 6.555636 8.257519 9.355004 44 H 7.085532 8.241587 3.658946 4.495531 6.698014 45 H 7.966174 6.713313 7.401866 9.220409 11.195444 46 H 5.504447 4.984611 4.192135 5.839718 9.393584 47 H 9.695169 8.521335 8.735838 10.632248 13.276064 48 H 7.813679 7.251116 6.270386 7.896651 11.817920 41 42 43 44 45 41 H 0.000000 42 H 6.003679 0.000000 43 H 10.426753 7.554470 0.000000 44 H 5.440999 4.163721 9.271388 0.000000 45 H 11.588568 9.308010 2.291550 10.231684 0.000000 46 H 8.329009 7.866874 4.771088 7.348506 4.296628 47 H 13.103845 11.201871 4.726091 11.404309 2.462557 48 H 10.348271 10.060870 6.330375 8.927400 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864661 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3650002677 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3106563406 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-75410.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 -0.000000 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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2682. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3340 2815. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2682. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3371 448. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 2 cycles NFock= 2 Conv=0.70D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000303 -0.000000728 -0.000000555 2 9 0.000000235 -0.000000270 0.000000252 3 9 -0.000000342 0.000000898 0.000000856 4 8 -0.000000075 0.000000427 0.000000176 5 7 0.000000124 -0.000000152 0.000000727 6 7 -0.000000066 -0.000000203 -0.000000527 7 7 0.000000031 0.000000046 0.000001027 8 7 0.000000187 0.000000001 0.000001428 9 7 -0.000000161 -0.000000118 -0.000001106 10 6 -0.000000036 0.000000194 0.000000212 11 6 0.000000012 -0.000000055 -0.000000333 12 6 0.000000358 -0.000000164 0.000000443 13 6 -0.000000172 0.000000277 0.000000504 14 6 -0.000000342 0.000000270 -0.000000574 15 6 0.000000022 -0.000000344 -0.000000535 16 6 0.000000045 0.000000123 0.000000470 17 6 -0.000000321 0.000000762 0.000000436 18 6 0.000000182 -0.000000535 -0.000000598 19 6 -0.000000068 0.000000324 0.000000512 20 6 -0.000000422 0.000000932 0.000000651 21 6 0.000000671 -0.000000118 0.000001452 22 6 0.000000275 -0.000000901 -0.000000744 23 6 -0.000000118 0.000000712 0.000000839 24 6 0.000000053 -0.000000393 -0.000000819 25 6 0.000000411 0.000000476 0.000001675 26 6 0.000000257 -0.000000785 -0.000001056 27 6 -0.000000089 0.000000061 -0.000000645 28 6 0.000000072 -0.000000582 -0.000001244 29 6 -0.000000043 -0.000000003 -0.000000644 30 6 0.000000018 -0.000000254 -0.000000976 31 6 -0.000000461 -0.000000286 -0.000000888 32 1 0.000000014 -0.000000175 -0.000000283 33 1 0.000000283 -0.000000343 0.000000412 34 1 0.000000300 -0.000000501 0.000000393 35 1 -0.000000406 0.000000475 -0.000000581 36 1 -0.000000396 0.000000495 -0.000000471 37 1 -0.000000332 0.000000185 -0.000000943 38 1 -0.000000107 0.000000435 0.000000553 39 1 -0.000000380 0.000000911 0.000000461 40 1 0.000000110 0.000000139 0.000000644 41 1 -0.000000508 0.000001261 0.000000769 42 1 0.000000463 -0.000000399 0.000001209 43 1 0.000000448 -0.000001138 -0.000000864 44 1 0.000000101 0.000000526 0.000001737 45 1 0.000000296 -0.000001051 -0.000001113 46 1 -0.000000213 0.000000158 -0.000000500 47 1 0.000000141 -0.000000893 -0.000001252 48 1 -0.000000353 0.000000301 -0.000000586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001737 RMS 0.000000593 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 0.000000044 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= -6.28D-11 DEPred=-3.66D-11 R= 1.72D+00 Trust test= 1.72D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-3.53715304D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664413D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 -0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 -0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04954 0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 -0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 -0.00000 0.00000 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0.00000 2.11025 A59 2.25088 -0.00000 0.00000 -0.00000 -0.00000 2.25088 A60 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08615 -0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A63 2.12607 -0.00000 0.00000 -0.00000 -0.00000 2.12607 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.07631 -0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 0.00000 0.00000 -0.00000 -0.00000 2.00532 A67 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A68 2.15574 -0.00000 0.00000 -0.00000 -0.00000 2.15574 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 0.00000 0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 0.00000 0.00000 -0.00000 -0.00000 2.10427 A75 2.09013 0.00000 0.00000 -0.00000 -0.00000 2.09013 A76 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A77 2.08999 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0.00000 -3.12983 D102 0.02595 0.00000 0.00000 0.00001 0.00001 0.02596 D103 0.00896 0.00000 0.00000 0.00000 0.00000 0.00896 D104 -3.11844 0.00000 0.00000 0.00001 0.00001 -3.11844 D105 3.13140 -0.00000 0.00000 -0.00000 -0.00000 3.13140 D106 -0.00692 -0.00000 0.00000 -0.00000 -0.00000 -0.00692 D107 -0.00746 -0.00000 0.00000 -0.00000 -0.00000 -0.00746 D108 3.13741 -0.00000 0.00000 -0.00000 -0.00000 3.13740 D109 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13922 D111 3.12324 -0.00000 0.00000 -0.00000 -0.00000 3.12324 D112 -0.01164 -0.00000 0.00000 -0.00000 -0.00000 -0.01164 D113 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13818 D115 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D116 0.00007 0.00000 0.00000 0.00000 0.00000 0.00008 D117 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D118 -3.14053 -0.00000 0.00000 0.00000 0.00000 -3.14053 D119 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D120 -0.00560 -0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.708635D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748932 -1.664387 2.622772 2 9 0 -3.555851 -0.969135 1.768337 3 9 0 -6.961814 -0.892987 -1.449281 4 8 0 -0.770954 0.251586 -1.224667 5 7 0 -2.109160 1.983783 0.749135 6 7 0 1.548943 -1.080077 0.259551 7 7 0 -1.832915 2.689712 -0.368506 8 7 0 -3.694800 3.487544 0.625644 9 7 0 8.590528 0.980005 -1.725801 10 6 0 -1.492861 -0.226087 -0.115079 11 6 0 -0.877929 -1.596631 0.293744 12 6 0 -1.355128 0.789130 1.047523 13 6 0 -2.971502 -0.419453 -0.464914 14 6 0 -0.803468 -2.546287 -0.903091 15 6 0 0.481906 -1.425986 0.908980 16 6 0 -3.932427 -0.776910 0.480846 17 6 0 -3.422350 -0.231631 -1.772448 18 6 0 2.645809 -0.977207 1.082637 19 6 0 -5.275403 -0.941798 0.182411 20 6 0 -4.759814 -0.387375 -2.124193 21 6 0 -3.227275 2.461619 1.316806 22 6 0 2.399118 -1.256202 2.404363 23 6 0 -5.667106 -0.739847 -1.134727 24 6 0 3.931033 -0.573822 0.499594 25 6 0 -2.812036 3.580256 -0.395623 26 6 0 5.129830 -0.655489 1.223749 27 6 0 3.964121 -0.089709 -0.816934 28 6 0 6.329468 -0.255688 0.656725 29 6 0 5.158984 0.311313 -1.394552 30 6 0 6.349580 0.232051 -0.658453 31 6 0 7.584879 0.644228 -1.247508 32 1 0 -1.542633 -2.019850 1.054488 33 1 0 -0.300450 1.052192 1.158485 34 1 0 -1.726037 0.385129 1.988275 35 1 0 -0.126064 -2.143105 -1.657134 36 1 0 -1.792347 -2.676711 -1.350647 37 1 0 -0.432893 -3.524761 -0.586506 38 1 0 -0.969626 1.204756 -1.298569 39 1 0 -2.689636 0.037788 -2.525143 40 1 0 -5.988797 -1.215301 0.951096 41 1 0 -5.101281 -0.239686 -3.142954 42 1 0 -3.649748 2.040221 2.217959 43 1 0 3.081132 -1.233100 3.242843 44 1 0 -2.880748 4.322623 -1.178487 45 1 0 5.131368 -1.047058 2.236265 46 1 0 3.035139 -0.032070 -1.374363 47 1 0 7.254506 -0.322903 1.220352 48 1 0 5.179375 0.688134 -2.412221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443488 0.000000 3 F 8.753986 4.686091 0.000000 4 O 4.558925 4.266602 6.299781 0.000000 5 N 4.998834 3.442588 6.054510 2.947405 0.000000 6 N 2.562469 5.324253 8.682632 3.059110 4.796732 7 N 5.879783 4.574031 6.348969 2.793784 1.350469 8 N 7.090675 4.602938 5.845319 4.737505 2.188791 9 N 9.348451 12.788381 15.667160 9.403142 11.027973 10 C 3.819708 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120808 6.367645 2.394352 3.813485 12 C 3.595583 2.907619 6.363841 2.406878 1.443882 13 C 4.992523 2.372978 4.137125 2.422794 2.827205 14 C 3.952139 4.147234 6.399761 2.816481 4.995620 15 C 1.750776 4.153395 7.826523 2.989374 4.285521 16 C 5.224039 1.355136 3.593891 3.736508 3.319293 17 C 6.226583 3.619240 3.615195 2.750175 3.604290 18 C 2.538183 6.239458 9.936001 4.302076 5.611453 19 C 6.539885 2.339395 2.347080 4.867658 4.348022 20 C 7.383137 4.115795 2.357955 4.138650 4.572130 21 C 5.877048 3.475905 5.731615 4.168554 1.341924 22 C 1.713894 5.995715 10.129637 5.049024 5.793259 23 C 7.492603 3.596909 1.341144 4.996331 4.860666 24 C 3.977811 7.603908 11.070415 5.075732 6.564110 25 C 7.021216 5.092440 6.191992 3.991663 2.086440 26 C 4.708228 8.708387 12.385853 6.452657 7.719714 27 C 4.964738 8.000437 10.973658 4.764836 6.605806 28 C 6.082118 9.973175 13.472179 7.362945 8.731220 29 C 6.284173 9.359047 12.180602 5.932671 7.760055 30 C 6.762408 10.268871 13.382239 7.143038 8.752151 31 C 8.187732 11.653932 14.629082 8.365085 9.987761 32 H 2.799489 2.380469 6.075048 3.308997 4.055030 33 H 3.259623 3.880118 7.413362 2.557686 2.075297 34 H 3.275450 2.287055 6.392475 3.354552 2.058627 35 H 4.394586 4.987535 6.952228 2.517431 5.172427 36 H 4.823998 3.969109 5.469441 3.103875 5.121490 37 H 3.893220 4.672193 7.092068 3.844780 5.910826 38 H 5.153866 4.562924 6.350556 0.976455 2.469517 39 H 6.420450 4.494241 4.502813 2.327722 3.852888 40 H 6.956520 2.578315 2.610069 5.840513 5.032545 41 H 8.336567 5.200119 2.599406 4.761607 5.389338 42 H 5.765100 3.044207 5.746490 4.830978 2.129330 43 H 2.451460 6.803925 11.090197 6.082887 6.595911 44 H 7.966708 6.094443 6.628047 4.585488 3.127499 45 H 4.442548 8.700161 12.643261 6.964333 7.988917 46 H 4.885518 7.361780 10.034234 3.819583 5.919182 47 H 6.788877 10.843511 14.476038 8.409291 9.655106 48 H 7.107343 9.824855 12.281517 6.083360 8.049572 6 7 8 9 10 6 N 0.000000 7 N 5.103208 0.000000 8 N 6.963765 2.256432 0.000000 9 N 7.600624 10.649579 12.757208 0.000000 10 C 3.181543 2.946480 4.380441 10.282209 0.000000 11 C 2.481472 4.441093 5.821835 10.018448 1.556813 12 C 3.542381 2.417774 3.596316 10.326851 1.549606 13 C 4.625548 3.312488 4.120328 11.714472 1.531716 14 C 3.005886 5.362950 6.863232 10.067709 2.545497 15 C 1.296140 4.891762 6.455070 8.858929 2.527481 16 C 5.494206 4.140871 4.273524 12.836684 2.570995 17 C 5.437153 3.609931 4.433660 12.073918 2.543586 18 C 1.375197 5.967502 7.768280 6.859861 4.373476 19 C 6.826182 5.034093 4.723752 14.127938 3.861135 20 C 6.779564 4.595393 4.869379 13.426097 3.838689 21 C 6.039342 2.199213 1.322424 12.292807 3.504604 22 C 2.313879 6.416319 7.924822 7.771257 4.749340 23 C 7.357386 5.200960 4.985954 14.373148 4.327580 24 C 2.447093 6.680370 8.640828 5.392370 5.469677 25 C 6.416080 1.323813 1.353091 11.770690 4.038215 26 C 3.732654 7.887044 9.767116 4.832299 6.770294 27 C 2.823602 6.444525 8.575363 4.834664 5.503622 28 C 4.867318 8.737905 10.700407 3.509381 7.860369 29 C 4.207661 7.456286 9.620765 3.511748 6.795064 30 C 5.060684 8.548532 10.636574 2.592396 7.874581 31 C 6.455771 9.677371 11.782373 1.163117 9.189408 32 H 3.327603 4.928402 5.928501 10.927492 2.141950 33 H 2.962248 2.713231 4.211469 9.347397 2.162824 34 H 3.982563 3.298021 3.918900 10.980882 2.202738 35 H 2.758507 5.284886 7.046358 9.259456 2.814432 36 H 4.038094 5.455708 6.747081 11.014374 2.760775 37 H 3.258829 6.373952 7.828268 10.149534 3.496716 38 H 3.740506 1.953301 4.042314 9.572334 1.929180 39 H 5.193235 3.523884 4.778979 11.347636 2.703759 40 H 7.570604 5.853360 5.242623 14.984721 4.725327 41 H 7.517232 5.192413 5.483865 13.818887 4.710510 42 H 6.371657 3.226844 2.152265 12.903553 3.902741 43 H 3.357239 7.251080 8.662995 7.742009 5.762910 44 H 7.132971 2.102480 2.148238 11.960888 4.873175 45 H 4.091731 8.321630 10.052759 5.636731 7.076950 46 H 2.444744 5.667257 7.853648 5.657752 4.703852 47 H 5.835229 9.704718 11.608638 3.487455 8.849247 48 H 4.842000 7.573328 9.788580 3.491752 7.115574 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529643 3.903105 3.068517 0.000000 15 C 1.502261 2.881081 3.850548 2.488145 0.000000 16 C 3.168108 3.068562 1.394853 3.851800 4.482291 17 C 3.550557 3.642471 1.395775 3.601660 4.884645 18 C 3.663709 4.373634 5.853220 4.278159 2.216762 19 C 4.447356 4.371851 2.449455 4.873489 5.823139 20 C 4.730513 4.799566 2.439733 4.669547 6.144468 21 C 4.799529 2.524810 3.397134 5.990151 5.388675 22 C 3.912754 4.485394 6.146256 4.781227 2.437355 23 C 5.070584 5.068839 2.795994 5.193443 6.515970 24 C 4.920836 5.486471 6.971305 5.317297 3.576347 25 C 5.569215 3.463472 4.003486 6.467334 6.133066 26 C 6.151734 6.646252 8.278821 6.580471 4.721858 27 C 5.191326 5.704645 6.952375 5.363964 4.109773 28 C 7.340059 7.765140 9.369789 7.652363 5.968853 29 C 6.552473 6.973213 8.216023 6.630101 5.495409 30 C 7.515826 7.910956 9.345827 7.677572 6.295675 31 C 8.889096 9.231029 10.638658 8.981224 7.706390 32 H 1.095297 2.815239 2.628977 2.157687 2.114853 33 H 2.845615 1.092639 3.454805 4.177581 2.610690 34 H 2.741915 1.088946 2.866473 4.219518 3.052872 35 H 2.160986 4.174179 3.533961 1.090877 2.732916 36 H 2.169506 4.237267 2.696321 1.093251 3.441287 37 H 2.165775 4.704277 4.012762 1.093144 2.734629 38 H 3.223606 2.413609 2.709343 3.775491 3.728407 39 H 3.728235 3.887078 2.129099 3.586938 4.898420 40 H 5.167059 5.049547 3.426737 5.665437 6.474269 41 H 5.611497 5.714213 3.426394 5.367363 6.999819 42 H 4.961076 2.863639 3.702407 6.235249 5.549647 43 H 4.950102 5.346892 7.144499 5.831240 3.498585 44 H 6.419993 4.446146 4.796322 7.181425 6.979360 45 H 6.339327 6.845387 8.564272 6.879355 4.850027 46 H 4.532387 5.080782 6.087438 4.612840 3.698061 47 H 8.283567 8.682873 10.364395 8.624581 6.868905 48 H 7.016646 7.394576 8.453138 6.966589 6.129118 16 17 18 19 20 16 C 0.000000 17 C 2.373783 0.000000 18 C 6.608741 6.747588 0.000000 19 C 1.385581 2.785609 7.972280 0.000000 20 C 2.760894 1.391686 8.091657 2.427681 0.000000 21 C 3.418207 4.103065 6.809807 4.130972 4.722914 22 C 6.634614 7.237748 1.373191 7.995886 8.515456 23 C 2.370772 2.388284 8.606834 1.388908 1.387969 24 C 7.866104 7.703993 1.467808 9.219244 9.080189 25 C 4.583489 4.098611 7.262492 5.181822 4.745934 26 C 9.093468 9.071749 2.508740 10.461129 10.444408 27 C 8.031933 7.449369 2.476685 9.332392 8.826357 28 C 10.276629 10.049847 3.777742 11.634808 11.433417 29 C 9.346395 8.606793 3.756700 10.627018 9.970110 30 C 10.394021 9.846146 4.267507 11.714316 11.222777 31 C 11.732655 11.054492 5.696757 13.036372 12.418705 32 H 2.754103 3.837008 4.316357 3.981995 4.808247 33 H 4.122628 4.470439 3.578360 5.447832 5.721386 34 H 2.913903 4.171440 4.667888 4.197604 5.168458 35 H 4.574478 3.812156 4.068039 5.598460 4.977185 36 H 3.397580 2.968711 5.339140 4.182327 3.826917 37 H 4.575660 4.603045 4.330644 5.541916 5.561468 38 H 3.983906 2.881601 4.847935 5.033956 4.193097 39 H 3.353242 1.084438 6.520220 3.869965 2.151084 40 H 2.154525 3.869361 8.638890 1.083796 3.413688 41 H 3.845355 2.167294 8.855335 3.403135 1.084567 42 H 3.321701 4.597431 7.073038 3.959627 5.097034 43 H 7.551606 8.273534 2.218441 8.904088 9.539432 44 H 5.464856 4.624645 7.983966 5.941426 5.158422 45 H 9.236171 9.481603 2.741120 10.608029 10.829786 46 H 7.248694 6.472825 2.661149 8.503896 7.838991 47 H 11.220537 11.088753 4.656948 12.588048 12.471328 48 H 9.671666 8.674384 4.626699 10.894547 10.001357 21 22 23 24 25 21 C 0.000000 22 C 6.830906 0.000000 23 C 4.712979 8.823590 0.000000 24 C 7.818127 2.537824 9.737701 0.000000 25 C 2.087147 7.641163 5.230774 7.970367 0.000000 26 C 8.919990 3.035044 11.051848 1.402920 9.145334 27 C 7.923275 3.766522 9.658374 1.403105 7.717671 28 C 9.957450 4.416211 12.139254 2.424540 9.969403 29 C 9.072189 4.950324 10.880104 2.424688 8.673004 30 C 10.029395 5.215542 12.065328 2.799977 9.757805 31 C 11.259720 6.621171 13.324544 4.229256 10.837057 32 H 4.794830 4.235885 4.841729 5.688578 5.922448 33 H 3.252361 3.764116 6.105015 4.580776 3.887726 34 H 2.648849 4.459148 5.152740 5.927748 4.131731 35 H 6.298040 4.864042 5.739789 4.855323 6.446915 36 H 5.964626 5.803993 4.337259 6.372018 6.411043 37 H 6.875167 4.702334 5.954265 5.378801 7.495200 38 H 3.676530 5.578212 5.086712 5.514815 3.138916 39 H 4.574340 7.202074 3.376877 7.304544 4.135084 40 H 4.612970 8.512977 2.163377 9.950798 5.907862 41 H 5.540615 9.384137 2.145529 9.744870 5.232632 42 H 1.080805 6.891294 4.799897 8.200868 3.147107 43 H 7.560197 1.081076 9.794799 2.946590 8.434231 44 H 3.132076 8.475676 5.778780 8.555202 1.081067 45 H 9.111703 2.745394 11.316581 2.163512 9.562245 46 H 7.258009 4.022660 8.734268 2.146587 6.942354 47 H 10.845764 5.084065 13.141091 3.409975 10.917018 48 H 9.366037 5.891497 11.014411 3.410213 8.734625 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812627 6.127969 8.077156 7.506249 8.384047 33 H 5.692836 4.836609 6.776292 6.072258 6.942391 34 H 6.976410 6.361805 8.189923 7.671537 8.499658 35 H 6.175509 4.653170 7.112678 5.833082 6.969411 36 H 7.656984 6.333590 8.709465 7.566454 8.673581 37 H 6.515645 5.584479 7.613277 6.829164 7.753757 38 H 6.857548 5.123423 7.696288 6.194135 7.411253 39 H 8.699361 6.870714 9.568420 7.934348 9.231993 40 H 11.136050 10.171208 12.359093 11.493721 12.526812 41 H 11.131785 9.360255 12.045740 10.422742 11.726786 42 H 9.237765 8.468659 10.358254 9.676421 10.560767 43 H 2.933861 4.309153 4.265563 5.311130 5.296180 44 H 9.732507 8.151787 10.447824 8.987468 10.109509 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254312 3.315310 0.000000 34 H 9.860557 2.586411 1.779276 0.000000 35 H 8.209487 3.061822 4.262399 4.716025 0.000000 36 H 9.948450 2.505693 4.735633 4.530746 1.776280 37 H 9.061019 2.487798 4.900106 4.856847 1.774644 38 H 8.573001 4.032778 2.551115 3.470921 3.471071 39 H 10.371393 4.285236 4.506256 4.628187 3.475865 40 H 13.875749 4.519554 6.127138 4.669929 6.483465 41 H 12.857398 5.783725 6.574139 6.173507 5.530230 42 H 11.839557 4.719934 3.649176 2.548087 6.703202 43 H 6.631090 5.175624 4.582817 5.225082 5.926550 44 H 11.093454 6.855924 4.776515 5.183204 7.044361 45 H 4.584413 6.847277 5.922256 7.009755 6.633285 46 H 4.601479 5.550368 4.326326 5.843816 3.811776 47 H 2.671109 8.960848 7.679328 9.041082 8.128092 48 H 2.673001 8.033469 6.550646 8.193955 6.060837 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812841 0.000000 39 H 3.090805 4.641439 2.413448 0.000000 40 H 5.004391 6.210145 6.009139 4.953679 0.000000 41 H 4.483358 6.254678 4.749605 2.504938 4.301251 42 H 6.199543 7.013003 4.499671 5.237230 4.204106 43 H 6.850910 5.680141 6.555624 8.257517 9.355001 44 H 7.085544 8.241594 3.658949 4.495533 6.698036 45 H 7.966150 6.713274 7.401881 9.220412 11.195447 46 H 5.504482 4.984662 4.192090 5.839711 9.393573 47 H 9.695154 8.521310 8.735848 10.632253 13.276067 48 H 7.813708 7.251156 6.270353 7.896647 11.817911 41 42 43 44 45 41 H 0.000000 42 H 6.003692 0.000000 43 H 10.426753 7.554454 0.000000 44 H 5.441007 4.163721 9.271367 0.000000 45 H 11.588570 9.308041 2.291566 10.231716 0.000000 46 H 8.329007 7.866822 4.771078 7.348431 4.296628 47 H 13.103848 11.201890 4.726095 11.404329 2.462558 48 H 10.348271 10.060821 6.330364 8.927328 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864657 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3649290022 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3105851181 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3490 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1332 231. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000347 -0.000000986 -0.000000629 2 9 0.000000224 -0.000000271 0.000000390 3 9 -0.000000222 0.000000904 0.000000924 4 8 -0.000000322 0.000000342 0.000000287 5 7 0.000000397 -0.000000073 0.000001117 6 7 -0.000000015 -0.000000294 -0.000000630 7 7 0.000000302 0.000000477 0.000001166 8 7 0.000000659 0.000000132 0.000001902 9 7 -0.000000202 -0.000000123 -0.000001094 10 6 -0.000000002 0.000000037 0.000000088 11 6 -0.000000144 -0.000000072 -0.000000226 12 6 0.000000130 -0.000000237 0.000000524 13 6 -0.000000011 0.000000368 0.000000199 14 6 -0.000000271 0.000000344 -0.000000598 15 6 0.000000099 -0.000000173 -0.000000428 16 6 0.000000086 0.000000166 0.000000301 17 6 -0.000000231 0.000000714 0.000000662 18 6 0.000000034 -0.000000521 -0.000000835 19 6 0.000000059 0.000000285 0.000000770 20 6 -0.000000195 0.000000962 0.000000692 21 6 0.000000015 -0.000000142 0.000001044 22 6 0.000000316 -0.000000776 -0.000000652 23 6 -0.000000446 0.000000719 0.000000527 24 6 0.000000037 -0.000000458 -0.000000745 25 6 -0.000000130 0.000000100 0.000001262 26 6 0.000000129 -0.000000749 -0.000000932 27 6 -0.000000164 -0.000000085 -0.000000690 28 6 0.000000198 -0.000000641 -0.000001053 29 6 -0.000000211 0.000000047 -0.000000782 30 6 -0.000000101 -0.000000282 -0.000000943 31 6 -0.000000048 -0.000000177 -0.000001048 32 1 0.000000070 -0.000000207 -0.000000378 33 1 0.000000305 -0.000000332 0.000000368 34 1 0.000000404 -0.000000407 0.000000411 35 1 -0.000000427 0.000000463 -0.000000580 36 1 -0.000000385 0.000000518 -0.000000458 37 1 -0.000000340 0.000000195 -0.000000911 38 1 -0.000000139 0.000000428 0.000000476 39 1 -0.000000437 0.000000898 0.000000476 40 1 0.000000012 0.000000135 0.000000622 41 1 -0.000000531 0.000001250 0.000000777 42 1 0.000000600 -0.000000404 0.000001148 43 1 0.000000458 -0.000001188 -0.000000776 44 1 0.000000178 0.000000530 0.000001716 45 1 0.000000283 -0.000001000 -0.000001116 46 1 -0.000000237 0.000000149 -0.000000459 47 1 0.000000184 -0.000000861 -0.000001262 48 1 -0.000000318 0.000000298 -0.000000626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001902 RMS 0.000000595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000051 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= 2.96D-11 DEPred=-1.71D-11 R=-1.73D+00 Trust test=-1.73D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-4.60200514D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664433D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 -0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59495 0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04953 -0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 0.00000 0.00000 0.00000 0.00000 2.09060 A4 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 -0.00000 0.00000 -0.00000 -0.00000 2.26832 A6 1.95702 -0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 -0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 0.00000 0.00000 -0.00000 -0.00000 1.90030 A11 1.93689 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 0.00000 0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 -0.00000 0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 -0.00000 0.00000 -0.00000 -0.00000 1.92505 A19 1.91038 0.00000 0.00000 -0.00000 -0.00000 1.91038 A20 1.88470 0.00000 0.00000 0.00000 0.00000 1.88471 A21 1.91835 0.00000 0.00000 0.00000 0.00000 1.91835 A22 1.90272 -0.00000 0.00000 0.00000 0.00000 1.90272 A23 1.88349 -0.00000 0.00000 0.00000 0.00000 1.88349 A24 1.89623 -0.00000 0.00000 -0.00000 -0.00000 1.89623 A25 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90749 -0.00000 0.00000 -0.00000 -0.00000 1.90749 A27 2.14424 0.00000 0.00000 0.00000 0.00000 2.14424 A28 2.10457 -0.00000 0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 0.00000 0.00000 -0.00000 -0.00000 2.03435 A30 1.91942 0.00000 0.00000 0.00000 0.00000 1.91942 A31 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A32 1.92369 -0.00000 0.00000 -0.00000 -0.00000 1.92369 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12173 -0.00000 0.00000 0.00000 0.00000 2.12173 A38 2.17768 -0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.08186 0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04553 -0.00000 0.00000 0.00000 0.00000 2.04553 A41 2.15577 -0.00000 0.00000 0.00000 0.00000 2.15577 A42 2.13191 0.00000 0.00000 0.00000 0.00000 2.13192 A43 2.05488 -0.00000 0.00000 0.00000 0.00000 2.05488 A44 2.09637 -0.00000 0.00000 -0.00000 -0.00000 2.09637 A45 2.00160 0.00000 0.00000 -0.00000 -0.00000 2.00160 A46 2.07282 0.00000 0.00000 -0.00000 -0.00000 2.07282 A47 2.20865 -0.00000 0.00000 0.00000 0.00000 2.20865 A48 2.04913 -0.00000 0.00000 0.00000 0.00000 2.04913 A49 2.11211 0.00000 0.00000 0.00000 0.00000 2.11211 A50 2.12194 -0.00000 0.00000 -0.00000 -0.00000 2.12194 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12322 0.00000 0.00000 0.00000 0.00000 2.12322 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 1.92807 0.00000 0.00000 0.00000 0.00000 1.92807 A55 2.14073 -0.00000 0.00000 -0.00000 -0.00000 2.14072 A56 2.21437 0.00000 0.00000 0.00000 0.00000 2.21437 A57 1.92199 -0.00000 0.00000 0.00000 0.00000 1.92199 A58 2.11025 -0.00000 0.00000 -0.00000 -0.00000 2.11025 A59 2.25088 0.00000 0.00000 0.00000 0.00000 2.25088 A60 2.06926 0.00000 0.00000 -0.00000 -0.00000 2.06926 A61 2.08615 0.00000 0.00000 0.00000 0.00000 2.08615 A62 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A63 2.12607 0.00000 0.00000 0.00000 0.00000 2.12607 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.07631 0.00000 0.00000 -0.00000 -0.00000 2.07631 A66 2.00532 -0.00000 0.00000 -0.00000 -0.00000 2.00532 A67 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A68 2.15574 0.00000 0.00000 0.00000 0.00000 2.15574 A69 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09860 -0.00000 0.00000 0.00000 0.00000 2.09860 A71 2.07653 0.00000 0.00000 -0.00000 -0.00000 2.07653 A72 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A73 2.07171 -0.00000 0.00000 -0.00000 -0.00000 2.07171 A74 2.10427 0.00000 0.00000 0.00000 0.00000 2.10427 A75 2.09013 -0.00000 0.00000 0.00000 0.00000 2.09013 A76 2.10304 0.00000 0.00000 0.00000 0.00000 2.10304 A77 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08999 A78 2.09068 0.00000 0.00000 -0.00000 -0.00000 2.09068 A79 2.10278 0.00000 0.00000 0.00000 0.00000 2.10278 A80 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A81 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A82 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A83 2.09586 0.00000 0.00000 0.00000 0.00000 2.09586 A84 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 A85 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D1 0.00526 0.00000 0.00000 0.00001 0.00001 0.00526 D2 -3.12107 0.00000 0.00000 0.00000 0.00000 -3.12107 D3 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D4 3.12494 -0.00000 0.00000 0.00000 0.00000 3.12494 D5 -2.84355 -0.00000 0.00000 -0.00000 -0.00000 -2.84355 D6 -0.75946 -0.00000 0.00000 -0.00000 -0.00000 -0.75946 D7 1.35325 -0.00000 0.00000 -0.00000 -0.00000 1.35325 D8 3.00372 -0.00000 0.00000 -0.00001 -0.00001 3.00371 D9 0.01494 -0.00000 0.00000 -0.00000 -0.00000 0.01494 D10 -1.01660 -0.00000 0.00000 -0.00000 -0.00000 -1.01661 D11 1.06004 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0.00000 0.00000 -0.00560 D121 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.252168D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748935 -1.664397 2.622767 2 9 0 -3.555856 -0.969128 1.768337 3 9 0 -6.961809 -0.892983 -1.449292 4 8 0 -0.770954 0.251598 -1.224661 5 7 0 -2.109164 1.983784 0.749149 6 7 0 1.548945 -1.080075 0.259549 7 7 0 -1.832921 2.689721 -0.368487 8 7 0 -3.694819 3.487531 0.625657 9 7 0 8.590533 0.979990 -1.725809 10 6 0 -1.492861 -0.226081 -0.115075 11 6 0 -0.877928 -1.596626 0.293742 12 6 0 -1.355129 0.789132 1.047532 13 6 0 -2.971500 -0.419447 -0.464913 14 6 0 -0.803466 -2.546277 -0.903098 15 6 0 0.481908 -1.425984 0.908978 16 6 0 -3.932428 -0.776905 0.480844 17 6 0 -3.422345 -0.231625 -1.772449 18 6 0 2.645811 -0.977209 1.082635 19 6 0 -5.275403 -0.941793 0.182405 20 6 0 -4.759808 -0.387370 -2.124197 21 6 0 -3.227289 2.461606 1.316815 22 6 0 2.399121 -1.256208 2.404360 23 6 0 -5.667102 -0.739843 -1.134734 24 6 0 3.931035 -0.573824 0.499592 25 6 0 -2.812051 3.580254 -0.395607 26 6 0 5.129828 -0.655456 1.223760 27 6 0 3.964129 -0.089748 -0.816949 28 6 0 6.329466 -0.255658 0.656734 29 6 0 5.158992 0.311271 -1.394569 30 6 0 6.349583 0.232042 -0.658458 31 6 0 7.584883 0.644216 -1.247515 32 1 0 -1.542632 -2.019849 1.054483 33 1 0 -0.300452 1.052197 1.158492 34 1 0 -1.726034 0.385127 1.988283 35 1 0 -0.126062 -2.143092 -1.657139 36 1 0 -1.792345 -2.676699 -1.350654 37 1 0 -0.432891 -3.524752 -0.586516 38 1 0 -0.969630 1.204766 -1.298562 39 1 0 -2.689629 0.037794 -2.525142 40 1 0 -5.988800 -1.215295 0.951088 41 1 0 -5.101272 -0.239682 -3.142960 42 1 0 -3.649763 2.040199 2.217964 43 1 0 3.081135 -1.233114 3.242841 44 1 0 -2.880766 4.322623 -1.178469 45 1 0 5.131362 -1.046992 2.236288 46 1 0 3.035151 -0.032134 -1.374386 47 1 0 7.254500 -0.322845 1.220371 48 1 0 5.179387 0.688062 -2.412248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443498 0.000000 3 F 8.753989 4.686091 0.000000 4 O 4.558926 4.266601 6.299779 0.000000 5 N 4.998840 3.442579 6.054511 2.947406 0.000000 6 N 2.562469 5.324259 8.682631 3.059112 4.796739 7 N 5.879789 4.574024 6.348969 2.793788 1.350469 8 N 7.090681 4.602916 5.845301 4.737502 2.188791 9 N 9.348452 12.788388 15.667158 9.403146 11.027989 10 C 3.819710 2.890555 5.668712 1.407305 2.451575 11 C 2.841766 3.120814 6.367644 2.394352 3.813486 12 C 3.595588 2.907616 6.363843 2.406878 1.443882 13 C 4.992525 2.372978 4.137125 2.422792 2.827205 14 C 3.952137 4.147241 6.399758 2.816481 4.995620 15 C 1.750776 4.153402 7.826522 2.989375 4.285524 16 C 5.224044 1.355136 3.593891 3.736507 3.319289 17 C 6.226583 3.619240 3.615195 2.750172 3.604294 18 C 2.538183 6.239465 9.936001 4.302077 5.611460 19 C 6.539891 2.339395 2.347080 4.867656 4.348019 20 C 7.383137 4.115794 2.357955 4.138647 4.572133 21 C 5.877054 3.475883 5.731602 4.168551 1.341924 22 C 1.713894 5.995722 10.129639 5.049025 5.793264 23 C 7.492606 3.596909 1.341143 4.996329 4.860667 24 C 3.977812 7.603915 11.070415 5.075734 6.564118 25 C 7.021223 5.092423 6.191978 3.991661 2.086440 26 C 4.708228 8.708390 12.385851 6.452654 7.719705 27 C 4.964740 8.000449 10.973658 4.764847 6.605837 28 C 6.082118 9.973179 13.472176 7.362943 8.731216 29 C 6.284175 9.359058 12.180601 5.932680 7.760085 30 C 6.762410 10.268879 13.382237 7.143040 8.752164 31 C 8.187733 11.653940 14.629079 8.365088 9.987776 32 H 2.799489 2.380478 6.075048 3.308996 4.055030 33 H 3.259631 3.880118 7.413363 2.557684 2.075297 34 H 3.275453 2.287057 6.392482 3.354552 2.058627 35 H 4.394584 4.987540 6.952224 2.517431 5.172429 36 H 4.823996 3.969115 5.469436 3.103875 5.121490 37 H 3.893217 4.672201 7.092063 3.844780 5.910826 38 H 5.153871 4.562921 6.350550 0.976454 2.469520 39 H 6.420447 4.494241 4.502813 2.327719 3.852895 40 H 6.956528 2.578316 2.610068 5.840511 5.032540 41 H 8.336566 5.200119 2.599406 4.761604 5.389344 42 H 5.765105 3.044179 5.746475 4.830973 2.129329 43 H 2.451459 6.803932 11.090200 6.082889 6.595918 44 H 7.966714 6.094427 6.628032 4.585487 3.127499 45 H 4.442547 8.700161 12.643260 6.964327 7.988893 46 H 4.885520 7.361796 10.034236 3.819602 5.919232 47 H 6.788877 10.843511 14.476036 8.409286 9.655091 48 H 7.107345 9.824868 12.281516 6.083373 8.049615 6 7 8 9 10 6 N 0.000000 7 N 5.103215 0.000000 8 N 6.963772 2.256432 0.000000 9 N 7.600623 10.649596 12.757234 0.000000 10 C 3.181545 2.946483 4.380436 10.282213 0.000000 11 C 2.481472 4.441096 5.821829 10.018447 1.556813 12 C 3.542386 2.417774 3.596315 10.326860 1.549607 13 C 4.625549 3.312489 4.120316 11.714474 1.531715 14 C 3.005883 5.362953 6.863224 10.067702 2.545497 15 C 1.296140 4.891767 6.455072 8.858929 2.527482 16 C 5.494209 4.140868 4.273504 12.836688 2.570995 17 C 5.437150 3.609937 4.433652 12.073915 2.543585 18 C 1.375198 5.967509 7.768289 6.859862 4.373478 19 C 6.826184 5.034089 4.723730 14.127940 3.861135 20 C 6.779561 4.595397 4.869369 13.426093 3.838688 21 C 6.039348 2.199213 1.322424 12.292830 3.504599 22 C 2.313879 6.416324 7.924831 7.771259 4.749341 23 C 7.357385 5.200960 4.985937 14.373147 4.327580 24 C 2.447093 6.680380 8.640842 5.392371 5.469679 25 C 6.416088 1.323813 1.353091 11.770715 4.038211 26 C 3.732657 7.887035 9.767111 4.832299 6.770291 27 C 2.823599 6.444560 8.575402 4.834664 5.503631 28 C 4.867320 8.737900 10.700408 3.509381 7.860367 29 C 4.207658 7.456321 9.620806 3.511748 6.795072 30 C 5.060684 8.548546 10.636596 2.592396 7.874584 31 C 6.455771 9.677387 11.782398 1.163117 9.189411 32 H 3.327603 4.928404 5.928494 10.927492 2.141950 33 H 2.962254 2.713229 4.211472 9.347407 2.162824 34 H 3.982565 3.298021 3.918900 10.980888 2.202740 35 H 2.758504 5.284891 7.046353 9.259448 2.814432 36 H 4.038092 5.455710 6.747069 11.014367 2.760775 37 H 3.258826 6.373955 7.828260 10.149525 3.496716 38 H 3.740512 1.953305 4.042312 9.572344 1.929180 39 H 5.193230 3.523894 4.778977 11.347631 2.703758 40 H 7.570608 5.853355 5.242597 14.984726 4.725327 41 H 7.517227 5.192420 5.483858 13.818879 4.710509 42 H 6.371660 3.226844 2.152265 12.903574 3.902733 43 H 3.357240 7.251087 8.663007 7.742014 5.762912 44 H 7.132979 2.102480 2.148239 11.960915 4.873172 45 H 4.091736 8.321605 10.052736 5.636731 7.076944 46 H 2.444736 5.667314 7.853706 5.657752 4.703867 47 H 5.835232 9.704702 11.608627 3.487455 8.849243 48 H 4.841996 7.573379 9.788637 3.491752 7.115585 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529642 3.903106 3.068515 0.000000 15 C 1.502261 2.881083 3.850548 2.488144 0.000000 16 C 3.168110 3.068562 1.394853 3.851802 4.482295 17 C 3.550553 3.642474 1.395775 3.601654 4.884642 18 C 3.663710 4.373638 5.853221 4.278157 2.216762 19 C 4.447357 4.371852 2.449455 4.873490 5.823141 20 C 4.730510 4.799568 2.439733 4.669540 6.144465 21 C 4.799523 2.524810 3.397123 5.990143 5.388676 22 C 3.912754 4.485398 6.146257 4.781226 2.437355 23 C 5.070583 5.068842 2.795994 5.193440 6.515971 24 C 4.920836 5.486476 6.971306 5.317294 3.576347 25 C 5.569212 3.463471 4.003477 6.467329 6.133069 26 C 6.151737 6.646244 8.278818 6.580479 4.721860 27 C 5.191323 5.704667 6.952380 5.363947 4.109771 28 C 7.340061 7.765135 9.369787 7.652368 5.968855 29 C 6.552470 6.973233 8.216028 6.630085 5.495407 30 C 7.515825 7.910964 9.345828 7.677567 6.295675 31 C 8.889096 9.231038 10.638660 8.981218 7.706391 32 H 1.095297 2.815241 2.628977 2.157687 2.114854 33 H 2.845617 1.092639 3.454805 4.177582 2.610694 34 H 2.741916 1.088946 2.866478 4.219520 3.052873 35 H 2.160986 4.174180 3.533960 1.090877 2.732915 36 H 2.169506 4.237268 2.696319 1.093251 3.441287 37 H 2.165775 4.704278 4.012760 1.093144 2.734627 38 H 3.223607 2.413611 2.709340 3.775491 3.728410 39 H 3.728229 3.887081 2.129099 3.586929 4.898415 40 H 5.167062 5.049548 3.426738 5.665440 6.474274 41 H 5.611492 5.714216 3.426394 5.367354 6.999815 42 H 4.961068 2.863638 3.702395 6.235238 5.549646 43 H 4.950101 5.346896 7.144500 5.831238 3.498585 44 H 6.419991 4.446146 4.796314 7.181420 6.979363 45 H 6.339334 6.845368 8.564268 6.879374 4.850032 46 H 4.532380 5.080819 6.087447 4.612809 3.698057 47 H 8.283571 8.682861 10.364391 8.624592 6.868907 48 H 7.016641 7.394606 8.453145 6.966565 6.129115 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608745 6.747586 0.000000 19 C 1.385581 2.785608 7.972283 0.000000 20 C 2.760894 1.391686 8.091655 2.427681 0.000000 21 C 3.418189 4.103058 6.809816 4.130954 4.722906 22 C 6.634618 7.237746 1.373191 7.995890 8.515455 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866108 7.703990 1.467808 9.219247 9.080187 25 C 4.583474 4.098606 7.262501 5.181805 4.745926 26 C 9.093468 9.071745 2.508741 10.461130 10.444404 27 C 8.031940 7.449369 2.476685 9.332397 8.826355 28 C 10.276630 10.049842 3.777743 11.634808 11.433413 29 C 9.346401 8.606792 3.756700 10.627023 9.970108 30 C 10.394024 9.846143 4.267508 11.714318 11.222773 31 C 11.732658 11.054489 5.696758 13.036374 12.418701 32 H 2.754106 3.837005 4.316358 3.981998 4.808245 33 H 4.122629 4.470439 3.578366 5.447833 5.721386 34 H 2.913909 4.171446 4.667889 4.197610 5.168465 35 H 4.574479 3.812149 4.068037 5.598459 4.977178 36 H 3.397582 2.968703 5.339138 4.182327 3.826909 37 H 4.575662 4.603037 4.330641 5.541916 5.561460 38 H 3.983902 2.881597 4.847941 5.033950 4.193092 39 H 3.353242 1.084438 6.520215 3.869964 2.151083 40 H 2.154526 3.869361 8.638895 1.083796 3.413687 41 H 3.845355 2.167294 8.855331 3.403135 1.084567 42 H 3.321680 4.597423 7.073045 3.959606 5.097024 43 H 7.551610 8.273533 2.218441 8.904092 9.539432 44 H 5.464842 4.624641 7.983976 5.941409 5.158414 45 H 9.236170 9.481598 2.741122 10.608028 10.829782 46 H 7.248705 6.472828 2.661148 8.503904 7.838991 47 H 11.220536 11.088747 4.656949 12.588047 12.471323 48 H 9.671675 8.674385 4.626699 10.894553 10.001356 21 22 23 24 25 21 C 0.000000 22 C 6.830914 0.000000 23 C 4.712966 8.823592 0.000000 24 C 7.818139 2.537824 9.737701 0.000000 25 C 2.087147 7.641171 5.230761 7.970380 0.000000 26 C 8.919985 3.035042 11.051847 1.402920 9.145328 27 C 7.923310 3.766525 9.658376 1.403105 7.717711 28 C 9.957450 4.416211 12.139252 2.424540 9.969403 29 C 9.072224 4.950327 10.880104 2.424689 8.673045 30 C 10.029414 5.215544 12.065328 2.799978 9.757826 31 C 11.259741 6.621174 13.324543 4.229256 10.837081 32 H 4.794823 4.235886 4.841730 5.688578 5.922444 33 H 3.252365 3.764122 6.105017 4.580783 3.887728 34 H 2.648849 4.459148 5.152748 5.927750 4.131731 35 H 6.298035 4.864040 5.739786 4.855320 6.446913 36 H 5.964615 5.803992 4.337254 6.372016 6.411036 37 H 6.875159 4.702332 5.954261 5.378797 7.495196 38 H 3.676529 5.578217 5.086707 5.514822 3.138914 39 H 4.574339 7.202070 3.376877 7.304539 4.135085 40 H 4.612949 8.512984 2.163377 9.950803 5.907843 41 H 5.540610 9.384134 2.145529 9.744866 5.232627 42 H 1.080805 6.891301 4.799883 8.200879 3.147107 43 H 7.560208 1.081076 9.794801 2.946593 8.434243 44 H 3.132076 8.475685 5.778767 8.555216 1.081067 45 H 9.111682 2.745389 11.316579 2.163512 9.562222 46 H 7.258061 4.022663 8.734271 2.146586 6.942415 47 H 10.845753 5.084064 13.141089 3.409975 10.917006 48 H 9.366086 5.891501 11.014413 3.410213 8.734684 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812631 6.127966 8.077159 7.506246 8.384047 33 H 5.692826 4.836636 6.776286 6.072282 6.942400 34 H 6.976400 6.361823 8.189916 7.671553 8.499663 35 H 6.175517 4.653150 7.112683 5.833064 6.969405 36 H 7.656991 6.333574 8.709470 7.566438 8.673576 37 H 6.515658 5.584455 7.613286 6.829142 7.753750 38 H 6.857545 5.123446 7.696287 6.194155 7.411262 39 H 8.699354 6.870712 9.568413 7.934346 9.231988 40 H 11.136052 10.171215 12.359095 11.493728 12.526817 41 H 11.131779 9.360251 12.045734 10.422736 11.726779 42 H 9.237760 8.468690 10.358253 9.676453 10.560784 43 H 2.933858 4.309160 4.265563 5.311138 5.296185 44 H 9.732502 8.151828 10.447823 8.987512 10.109531 45 H 1.085595 3.406025 2.134633 3.876695 3.391098 46 H 3.395080 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254321 3.315312 0.000000 34 H 9.860563 2.586413 1.779276 0.000000 35 H 8.209479 3.061822 4.262400 4.716026 0.000000 36 H 9.948444 2.505693 4.735634 4.530748 1.776280 37 H 9.061011 2.487797 4.900107 4.856847 1.774644 38 H 8.573011 4.032778 2.551115 3.470923 3.471071 39 H 10.371388 4.285232 4.506256 4.628192 3.475855 40 H 13.875753 4.519559 6.127140 4.669936 6.483468 41 H 12.857392 5.783722 6.574139 6.173514 5.530221 42 H 11.839577 4.719924 3.649180 2.548087 6.703194 43 H 6.631095 5.175623 4.582825 5.225083 5.926548 44 H 11.093479 6.855920 4.776515 5.183204 7.044359 45 H 4.584412 6.847285 5.922233 7.009733 6.633304 46 H 4.601479 5.550361 4.326371 5.843846 3.811739 47 H 2.671109 8.960852 7.679314 9.041068 8.128103 48 H 2.673002 8.033464 6.550680 8.193979 6.060810 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968041 4.812841 0.000000 39 H 3.090795 4.641429 2.413446 0.000000 40 H 5.004394 6.210149 6.009134 4.953679 0.000000 41 H 4.483348 6.254667 4.749600 2.504938 4.301250 42 H 6.199529 7.012992 4.499668 5.237226 4.204083 43 H 6.850908 5.680137 6.555631 8.257515 9.355008 44 H 7.085536 8.241590 3.658948 4.495534 6.698017 45 H 7.966168 6.713303 7.401870 9.220406 11.195449 46 H 5.504453 4.984620 4.192128 5.839712 9.393583 47 H 9.695164 8.521328 8.735842 10.632245 13.276068 48 H 7.813684 7.251122 6.270382 7.896646 11.817919 41 42 43 44 45 41 H 0.000000 42 H 6.003686 0.000000 43 H 10.426751 7.554464 0.000000 44 H 5.441002 4.163721 9.271378 0.000000 45 H 11.588566 9.308020 2.291554 10.231693 0.000000 46 H 8.329004 7.866868 4.771085 7.348494 4.296628 47 H 13.103842 11.201880 4.726092 11.404316 2.462558 48 H 10.348265 10.060866 6.330373 8.927392 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864659 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3648246774 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3104807671 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 10. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3405 488. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 1332 231. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000263 -0.000000518 -0.000000542 2 9 0.000000263 -0.000000282 0.000000294 3 9 -0.000000297 0.000000900 0.000000870 4 8 -0.000000001 0.000000470 0.000000154 5 7 0.000000202 -0.000000058 0.000000719 6 7 0.000000007 -0.000000016 -0.000000484 7 7 -0.000000074 -0.000000062 0.000000945 8 7 -0.000000041 -0.000000111 0.000001334 9 7 -0.000000234 -0.000000138 -0.000001069 10 6 -0.000000054 0.000000198 0.000000272 11 6 0.000000020 -0.000000000 -0.000000391 12 6 0.000000284 -0.000000210 0.000000429 13 6 -0.000000132 0.000000310 0.000000532 14 6 -0.000000363 0.000000262 -0.000000585 15 6 0.000000029 -0.000000581 -0.000000467 16 6 -0.000000045 0.000000095 0.000000509 17 6 -0.000000375 0.000000762 0.000000346 18 6 0.000000200 -0.000000470 -0.000000547 19 6 -0.000000133 0.000000326 0.000000443 20 6 -0.000000506 0.000000913 0.000000684 21 6 0.000000772 -0.000000133 0.000001504 22 6 0.000000346 -0.000001062 -0.000000850 23 6 -0.000000064 0.000000720 0.000000852 24 6 0.000000054 -0.000000412 -0.000000788 25 6 0.000000690 0.000000553 0.000001780 26 6 0.000000098 -0.000000740 -0.000001050 27 6 -0.000000141 -0.000000065 -0.000000564 28 6 0.000000003 -0.000000732 -0.000000941 29 6 -0.000000334 0.000000017 -0.000000772 30 6 -0.000000147 -0.000000290 -0.000000901 31 6 0.000000097 -0.000000107 -0.000001164 32 1 -0.000000012 -0.000000200 -0.000000257 33 1 0.000000248 -0.000000313 0.000000366 34 1 0.000000333 -0.000000526 0.000000408 35 1 -0.000000392 0.000000488 -0.000000586 36 1 -0.000000414 0.000000491 -0.000000478 37 1 -0.000000328 0.000000183 -0.000000941 38 1 -0.000000067 0.000000439 0.000000572 39 1 -0.000000379 0.000000901 0.000000447 40 1 0.000000137 0.000000144 0.000000642 41 1 -0.000000499 0.000001261 0.000000772 42 1 0.000000443 -0.000000385 0.000001241 43 1 0.000000427 -0.000001166 -0.000000912 44 1 0.000000075 0.000000546 0.000001720 45 1 0.000000319 -0.000001053 -0.000001138 46 1 -0.000000195 0.000000199 -0.000000509 47 1 0.000000240 -0.000000903 -0.000001235 48 1 -0.000000324 0.000000357 -0.000000665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001780 RMS 0.000000599 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 0.000000067 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= 9.09D-13 DEPred=-1.25D-11 R=-7.26D-02 Trust test=-7.26D-02 RLast= 8.34D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-9.20223933D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664418D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 -0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 -0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.451993D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748931 -1.664383 2.622774 2 9 0 -3.555850 -0.969134 1.768339 3 9 0 -6.961815 -0.892989 -1.449278 4 8 0 -0.770954 0.251583 -1.224669 5 7 0 -2.109158 1.983783 0.749130 6 7 0 1.548942 -1.080076 0.259552 7 7 0 -1.832913 2.689710 -0.368512 8 7 0 -3.694799 3.487545 0.625634 9 7 0 8.590527 0.980010 -1.725799 10 6 0 -1.492861 -0.226088 -0.115079 11 6 0 -0.877929 -1.596631 0.293746 12 6 0 -1.355128 0.789130 1.047521 13 6 0 -2.971502 -0.419454 -0.464913 14 6 0 -0.803469 -2.546290 -0.903087 15 6 0 0.481906 -1.425985 0.908982 16 6 0 -3.932427 -0.776910 0.480847 17 6 0 -3.422351 -0.231633 -1.772448 18 6 0 2.645809 -0.977207 1.082638 19 6 0 -5.275403 -0.941798 0.182413 20 6 0 -4.759815 -0.387377 -2.124191 21 6 0 -3.227274 2.461622 1.316799 22 6 0 2.399119 -1.256201 2.404364 23 6 0 -5.667106 -0.739849 -1.134724 24 6 0 3.931032 -0.573821 0.499594 25 6 0 -2.812032 3.580256 -0.395631 26 6 0 5.129832 -0.655506 1.223743 27 6 0 3.964117 -0.089691 -0.816927 28 6 0 6.329470 -0.255704 0.656720 29 6 0 5.158980 0.311332 -1.394544 30 6 0 6.349579 0.232053 -0.658451 31 6 0 7.584879 0.644232 -1.247506 32 1 0 -1.542633 -2.019849 1.054491 33 1 0 -0.300450 1.052193 1.158483 34 1 0 -1.726038 0.385131 1.988274 35 1 0 -0.126065 -2.143109 -1.657131 36 1 0 -1.792348 -2.676715 -1.350642 37 1 0 -0.432893 -3.524763 -0.586500 38 1 0 -0.969623 1.204753 -1.298571 39 1 0 -2.689638 0.037785 -2.525144 40 1 0 -5.988796 -1.215300 0.951099 41 1 0 -5.101283 -0.239690 -3.142952 42 1 0 -3.649749 2.040225 2.217952 43 1 0 3.081134 -1.233098 3.242844 44 1 0 -2.880743 4.322621 -1.178497 45 1 0 5.131372 -1.047090 2.236254 46 1 0 3.035133 -0.032039 -1.374351 47 1 0 7.254510 -0.322932 1.220342 48 1 0 5.179369 0.688167 -2.412208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443487 0.000000 3 F 8.753985 4.686091 0.000000 4 O 4.558924 4.266602 6.299782 0.000000 5 N 4.998834 3.442590 6.054510 2.947404 0.000000 6 N 2.562470 5.324251 8.682631 3.059109 4.796730 7 N 5.879782 4.574034 6.348970 2.793783 1.350469 8 N 7.090674 4.602941 5.845317 4.737503 2.188791 9 N 9.348450 12.788379 15.667161 9.403141 11.027969 10 C 3.819708 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120807 6.367645 2.394353 3.813485 12 C 3.595583 2.907619 6.363840 2.406878 1.443882 13 C 4.992523 2.372978 4.137125 2.422794 2.827205 14 C 3.952139 4.147233 6.399762 2.816481 4.995619 15 C 1.750776 4.153394 7.826523 2.989374 4.285521 16 C 5.224038 1.355136 3.593891 3.736508 3.319294 17 C 6.226584 3.619240 3.615195 2.750176 3.604289 18 C 2.538183 6.239457 9.936001 4.302076 5.611453 19 C 6.539885 2.339395 2.347080 4.867658 4.348022 20 C 7.383137 4.115795 2.357955 4.138651 4.572129 21 C 5.877048 3.475907 5.731613 4.168553 1.341924 22 C 1.713894 5.995714 10.129638 5.049025 5.793260 23 C 7.492603 3.596909 1.341144 4.996332 4.860666 24 C 3.977811 7.603906 11.070415 5.075731 6.564108 25 C 7.021215 5.092443 6.191994 3.991662 2.086440 26 C 4.708228 8.708388 12.385853 6.452659 7.719721 27 C 4.964737 8.000433 10.973657 4.764832 6.605793 28 C 6.082118 9.973176 13.472179 7.362947 8.731225 29 C 6.284172 9.359043 12.180601 5.932667 7.760043 30 C 6.762408 10.268869 13.382239 7.143036 8.752147 31 C 8.187732 11.653931 14.629082 8.365084 9.987758 32 H 2.799489 2.380467 6.075047 3.308997 4.055030 33 H 3.259622 3.880118 7.413361 2.557687 2.075297 34 H 3.275450 2.287054 6.392473 3.354552 2.058628 35 H 4.394586 4.987533 6.952228 2.517430 5.172426 36 H 4.823998 3.969107 5.469442 3.103876 5.121490 37 H 3.893221 4.672191 7.092069 3.844780 5.910825 38 H 5.153864 4.562925 6.350559 0.976455 2.469516 39 H 6.420451 4.494241 4.502813 2.327723 3.852887 40 H 6.956518 2.578315 2.610069 5.840513 5.032546 41 H 8.336568 5.200119 2.599406 4.761608 5.389337 42 H 5.765101 3.044209 5.746486 4.830977 2.129330 43 H 2.451461 6.803925 11.090198 6.082888 6.595913 44 H 7.966707 6.094446 6.628050 4.585487 3.127499 45 H 4.442548 8.700163 12.643261 6.964337 7.988931 46 H 4.885517 7.361773 10.034232 3.819574 5.919159 47 H 6.788878 10.843512 14.476040 8.409293 9.655116 48 H 7.107342 9.824849 12.281515 6.083354 8.049553 6 7 8 9 10 6 N 0.000000 7 N 5.103205 0.000000 8 N 6.963763 2.256432 0.000000 9 N 7.600624 10.649573 12.757202 0.000000 10 C 3.181542 2.946480 4.380440 10.282209 0.000000 11 C 2.481472 4.441093 5.821834 10.018449 1.556813 12 C 3.542380 2.417774 3.596316 10.326849 1.549606 13 C 4.625547 3.312489 4.120326 11.714472 1.531716 14 C 3.005886 5.362949 6.863231 10.067712 2.545497 15 C 1.296140 4.891761 6.455070 8.858929 2.527481 16 C 5.494205 4.140873 4.273524 12.836683 2.570995 17 C 5.437153 3.609930 4.433656 12.073918 2.543586 18 C 1.375197 5.967500 7.768279 6.859861 4.373476 19 C 6.826182 5.034095 4.723752 14.127938 3.861135 20 C 6.779564 4.595393 4.869376 13.426098 3.838689 21 C 6.039341 2.199213 1.322424 12.292803 3.504604 22 C 2.313879 6.416319 7.924824 7.771256 4.749341 23 C 7.357385 5.200961 4.985951 14.373149 4.327580 24 C 2.447093 6.680367 8.640826 5.392371 5.469676 25 C 6.416078 1.323813 1.353091 11.770683 4.038215 26 C 3.732653 7.887050 9.767124 4.832300 6.770296 27 C 2.823604 6.444509 8.575348 4.834664 5.503618 28 C 4.867317 8.737909 10.700413 3.509382 7.860370 29 C 4.207662 7.456272 9.620751 3.511749 6.795060 30 C 5.060684 8.548527 10.636570 2.592397 7.874580 31 C 6.455772 9.677365 11.782368 1.163116 9.189407 32 H 3.327603 4.928402 5.928500 10.927493 2.141950 33 H 2.962246 2.713230 4.211469 9.347394 2.162824 34 H 3.982563 3.298021 3.918900 10.980880 2.202738 35 H 2.758508 5.284885 7.046356 9.259459 2.814431 36 H 4.038094 5.455708 6.747080 11.014377 2.760775 37 H 3.258830 6.373951 7.828266 10.149537 3.496716 38 H 3.740503 1.953299 4.042312 9.572331 1.929180 39 H 5.193236 3.523883 4.778974 11.347637 2.703759 40 H 7.570603 5.853362 5.242624 14.984721 4.725327 41 H 7.517233 5.192413 5.483860 13.818888 4.710511 42 H 6.371656 3.226844 2.152265 12.903550 3.902740 43 H 3.357239 7.251080 8.662997 7.742007 5.762911 44 H 7.132968 2.102480 2.148238 11.960880 4.873175 45 H 4.091728 8.321643 10.052776 5.636732 7.076954 46 H 2.444746 5.667231 7.853623 5.657752 4.703845 47 H 5.835228 9.704727 11.608651 3.487456 8.849250 48 H 4.842002 7.573306 9.788557 3.491753 7.115568 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518801 2.522062 0.000000 14 C 1.529643 3.903105 3.068517 0.000000 15 C 1.502261 2.881080 3.850548 2.488145 0.000000 16 C 3.168107 3.068562 1.394853 3.851799 4.482291 17 C 3.550558 3.642471 1.395775 3.601662 4.884646 18 C 3.663709 4.373634 5.853220 4.278159 2.216762 19 C 4.447356 4.371851 2.449456 4.873489 5.823138 20 C 4.730513 4.799565 2.439733 4.669548 6.144468 21 C 4.799528 2.524810 3.397133 5.990151 5.388675 22 C 3.912754 4.485396 6.146256 4.781227 2.437355 23 C 5.070584 5.068839 2.795994 5.193443 6.515970 24 C 4.920836 5.486470 6.971304 5.317297 3.576346 25 C 5.569215 3.463472 4.003487 6.467333 6.133065 26 C 6.151732 6.646257 8.278822 6.580466 4.721857 27 C 5.191327 5.704635 6.952372 5.363971 4.109774 28 C 7.340058 7.765144 9.369790 7.652360 5.968853 29 C 6.552474 6.973204 8.216021 6.630108 5.495409 30 C 7.515826 7.910954 9.345826 7.677573 6.295675 31 C 8.889097 9.231027 10.638658 8.981227 7.706391 32 H 1.095297 2.815239 2.628977 2.157688 2.114854 33 H 2.845615 1.092639 3.454805 4.177581 2.610690 34 H 2.741914 1.088946 2.866473 4.219518 3.052872 35 H 2.160986 4.174179 3.533961 1.090877 2.732917 36 H 2.169506 4.237267 2.696321 1.093251 3.441288 37 H 2.165775 4.704277 4.012762 1.093144 2.734629 38 H 3.223606 2.413608 2.709345 3.775492 3.728406 39 H 3.728236 3.887077 2.129099 3.586940 4.898421 40 H 5.167058 5.049547 3.426737 5.665436 6.474268 41 H 5.611498 5.714212 3.426394 5.367365 6.999820 42 H 4.961076 2.863640 3.702405 6.235248 5.549647 43 H 4.950102 5.346893 7.144500 5.831239 3.498585 44 H 6.419993 4.446146 4.796323 7.181425 6.979359 45 H 6.339324 6.845398 8.564274 6.879346 4.850025 46 H 4.532390 5.080766 6.087433 4.612853 3.698063 47 H 8.283566 8.682881 10.364397 8.624575 6.868904 48 H 7.016648 7.394563 8.453134 6.966599 6.129119 16 17 18 19 20 16 C 0.000000 17 C 2.373783 0.000000 18 C 6.608740 6.747589 0.000000 19 C 1.385581 2.785609 7.972280 0.000000 20 C 2.760894 1.391686 8.091657 2.427681 0.000000 21 C 3.418208 4.103062 6.809807 4.130972 4.722911 22 C 6.634614 7.237749 1.373191 7.995886 8.515457 23 C 2.370772 2.388284 8.606834 1.388908 1.387969 24 C 7.866103 7.703993 1.467808 9.219244 9.080190 25 C 4.583492 4.098611 7.262490 5.181825 4.745935 26 C 9.093468 9.071751 2.508740 10.461130 10.444409 27 C 8.031930 7.449368 2.476685 9.332389 8.826356 28 C 10.276630 10.049848 3.777742 11.634808 11.433419 29 C 9.346392 8.606792 3.756700 10.627016 9.970109 30 C 10.394020 9.846147 4.267507 11.714315 11.222777 31 C 11.732654 11.054492 5.696758 13.036372 12.418706 32 H 2.754102 3.837009 4.316357 3.981994 4.808248 33 H 4.122628 4.470439 3.578360 5.447831 5.721385 34 H 2.913902 4.171439 4.667888 4.197602 5.168457 35 H 4.574477 3.812157 4.068040 5.598459 4.977186 36 H 3.397580 2.968713 5.339140 4.182327 3.826919 37 H 4.575659 4.603046 4.330643 5.541916 5.561469 38 H 3.983908 2.881603 4.847933 5.033958 4.193100 39 H 3.353242 1.084438 6.520221 3.869965 2.151084 40 H 2.154525 3.869361 8.638889 1.083796 3.413688 41 H 3.845355 2.167294 8.855336 3.403135 1.084567 42 H 3.321700 4.597428 7.073039 3.959625 5.097030 43 H 7.551606 8.273536 2.218440 8.904088 9.539433 44 H 5.464859 4.624646 7.983964 5.941429 5.158423 45 H 9.236173 9.481605 2.741120 10.608030 10.829787 46 H 7.248689 6.472822 2.661149 8.503892 7.838989 47 H 11.220539 11.088755 4.656948 12.588050 12.471330 48 H 9.671661 8.674382 4.626699 10.894544 10.001356 21 22 23 24 25 21 C 0.000000 22 C 6.830908 0.000000 23 C 4.712978 8.823591 0.000000 24 C 7.818125 2.537823 9.737701 0.000000 25 C 2.087147 7.641163 5.230776 7.970364 0.000000 26 C 8.919998 3.035044 11.051849 1.402920 9.145340 27 C 7.923262 3.766521 9.658373 1.403105 7.717655 28 C 9.957456 4.416211 12.139255 2.424540 9.969407 29 C 9.072176 4.950323 10.880102 2.424688 8.672988 30 C 10.029392 5.215541 12.065328 2.799977 9.757799 31 C 11.259716 6.621171 13.324545 4.229256 10.837051 32 H 4.794830 4.235885 4.841729 5.688578 5.922449 33 H 3.252361 3.764117 6.105015 4.580775 3.887726 34 H 2.648849 4.459150 5.152739 5.927748 4.131731 35 H 6.298039 4.864042 5.739789 4.855324 6.446914 36 H 5.964625 5.803992 4.337260 6.372019 6.411044 37 H 6.875166 4.702333 5.954266 5.378801 7.495200 38 H 3.676529 5.578212 5.086715 5.514812 3.138915 39 H 4.574337 7.202075 3.376877 7.304545 4.135083 40 H 4.612970 8.512977 2.163377 9.950797 5.907865 41 H 5.540612 9.384138 2.145529 9.744871 5.232632 42 H 1.080805 6.891297 4.799894 8.200868 3.147107 43 H 7.560199 1.081076 9.794799 2.946590 8.434232 44 H 3.132076 8.475677 5.778783 8.555199 1.081067 45 H 9.111719 2.745395 11.316582 2.163512 9.562260 46 H 7.257987 4.022658 8.734265 2.146587 6.942327 47 H 10.845775 5.084065 13.141093 3.409975 10.917028 48 H 9.366017 5.891496 11.014409 3.410213 8.734600 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791790 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718017 3.719402 2.451941 2.453044 1.429280 32 H 6.812626 6.127970 8.077156 7.506250 8.384047 33 H 5.692843 4.836598 6.776297 6.072248 6.942389 34 H 6.976416 6.361798 8.189928 7.671530 8.499657 35 H 6.175505 4.653178 7.112675 5.833090 6.969414 36 H 7.656979 6.333596 8.709462 7.566460 8.673583 37 H 6.515638 5.584489 7.613272 6.829173 7.753759 38 H 6.857550 5.123413 7.696289 6.194125 7.411249 39 H 8.699363 6.870714 9.568422 7.934348 9.231994 40 H 11.136050 10.171205 12.359093 11.493719 12.526811 41 H 11.131786 9.360255 12.045742 10.422742 11.726787 42 H 9.237773 8.468647 10.358260 9.676410 10.560764 43 H 2.933862 4.309150 4.265563 5.311128 5.296178 44 H 9.732514 8.151770 10.447828 8.987450 10.109503 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876588 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876604 2.151005 3.410564 1.085385 2.157104 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254309 3.315309 0.000000 34 H 9.860556 2.586410 1.779276 0.000000 35 H 8.209490 3.061822 4.262399 4.716025 0.000000 36 H 9.948453 2.505693 4.735634 4.530746 1.776280 37 H 9.061022 2.487798 4.900106 4.856847 1.774644 38 H 8.572998 4.032778 2.551114 3.470921 3.471071 39 H 10.371394 4.285237 4.506256 4.628187 3.475866 40 H 13.875748 4.519553 6.127138 4.669927 6.483465 41 H 12.857400 5.783726 6.574139 6.173505 5.530232 42 H 11.839555 4.719934 3.649176 2.548088 6.703201 43 H 6.631088 5.175624 4.582818 5.225085 5.926550 44 H 11.093446 6.855924 4.776514 5.183204 7.044360 45 H 4.584414 6.847274 5.922269 7.009766 6.633276 46 H 4.601479 5.550370 4.326306 5.843802 3.811792 47 H 2.671110 8.960846 7.679337 9.041090 8.128087 48 H 2.673002 8.033471 6.550631 8.193943 6.060849 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968045 4.812842 0.000000 39 H 3.090807 4.641441 2.413451 0.000000 40 H 5.004391 6.210144 6.009141 4.953679 0.000000 41 H 4.483360 6.254680 4.749608 2.504938 4.301251 42 H 6.199542 7.013002 4.499670 5.237227 4.204105 43 H 6.850910 5.680140 6.555623 8.257519 9.355001 44 H 7.085545 8.241594 3.658948 4.495531 6.698040 45 H 7.966141 6.713259 7.401886 9.220415 11.195448 46 H 5.504494 4.984681 4.192072 5.839709 9.393569 47 H 9.695148 8.521301 8.735852 10.632255 13.276068 48 H 7.813718 7.251171 6.270339 7.896645 11.817907 41 42 43 44 45 41 H 0.000000 42 H 6.003688 0.000000 43 H 10.426754 7.554457 0.000000 44 H 5.441008 4.163721 9.271367 0.000000 45 H 11.588571 9.308057 2.291571 10.231731 0.000000 46 H 8.329006 7.866802 4.771074 7.348403 4.296628 47 H 13.103850 11.201902 4.726096 11.404339 2.462559 48 H 10.348271 10.060803 6.330360 8.927301 4.962018 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303947 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864657 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3650466546 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3107027570 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2262. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2262. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2813 2466. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000415 -0.000001272 -0.000000672 2 9 0.000000184 -0.000000249 0.000000318 3 9 -0.000000225 0.000000909 0.000000919 4 8 -0.000000385 0.000000318 0.000000289 5 7 0.000000464 -0.000000127 0.000001172 6 7 0.000000035 -0.000000441 -0.000000667 7 7 0.000000403 0.000000651 0.000001409 8 7 0.000000924 0.000000486 0.000002068 9 7 -0.000000122 -0.000000103 -0.000001137 10 6 0.000000066 0.000000034 0.000000056 11 6 -0.000000203 -0.000000050 -0.000000180 12 6 0.000000131 -0.000000179 0.000000549 13 6 -0.000000042 0.000000338 0.000000234 14 6 -0.000000229 0.000000360 -0.000000600 15 6 0.000000015 0.000000052 -0.000000396 16 6 0.000000045 0.000000152 0.000000302 17 6 -0.000000181 0.000000717 0.000000707 18 6 0.000000032 -0.000000598 -0.000000871 19 6 0.000000207 0.000000298 0.000000838 20 6 -0.000000193 0.000000969 0.000000658 21 6 -0.000000109 -0.000000304 0.000000845 22 6 0.000000268 -0.000000562 -0.000000619 23 6 -0.000000507 0.000000699 0.000000540 24 6 0.000000055 -0.000000470 -0.000000792 25 6 -0.000000505 -0.000000136 0.000001005 26 6 0.000000153 -0.000000727 -0.000000969 27 6 -0.000000103 -0.000000079 -0.000000693 28 6 0.000000240 -0.000000608 -0.000001131 29 6 -0.000000155 0.000000040 -0.000000733 30 6 -0.000000084 -0.000000283 -0.000000966 31 6 -0.000000315 -0.000000254 -0.000000903 32 1 0.000000111 -0.000000216 -0.000000406 33 1 0.000000303 -0.000000367 0.000000369 34 1 0.000000410 -0.000000378 0.000000401 35 1 -0.000000433 0.000000456 -0.000000578 36 1 -0.000000384 0.000000524 -0.000000451 37 1 -0.000000343 0.000000190 -0.000000906 38 1 -0.000000179 0.000000381 0.000000451 39 1 -0.000000399 0.000000922 0.000000459 40 1 -0.000000000 0.000000137 0.000000603 41 1 -0.000000536 0.000001251 0.000000760 42 1 0.000000608 -0.000000414 0.000001156 43 1 0.000000443 -0.000001170 -0.000000755 44 1 0.000000203 0.000000518 0.000001745 45 1 0.000000290 -0.000000979 -0.000001111 46 1 -0.000000217 0.000000141 -0.000000444 47 1 0.000000151 -0.000000852 -0.000001289 48 1 -0.000000310 0.000000279 -0.000000583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002068 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000453 RMS 0.000000087 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= 2.09D-11 DEPred=-2.45D-11 R=-8.53D-01 Trust test=-8.53D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.70712892D-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= 2.19664434D-03 Quartic linear search produced a step of -0.73014. Iteration 1 RMS(Cart)= 0.00002511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 -0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 -0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 0.00000 2.56084 R4 2.53439 -0.00000 -0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 -0.00000 0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 -0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 -0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 -0.00000 0.00000 2.59875 R12 2.50164 0.00000 -0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 -0.00000 -0.00000 0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 0.00000 -0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 -0.00000 0.00000 2.92833 R18 2.89452 -0.00000 -0.00000 0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 -0.00000 0.00000 0.00000 2.89061 R20 2.83886 -0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 -0.00000 -0.00000 0.00000 -0.00000 2.06981 R22 2.06479 0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 -0.00000 -0.00000 0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 -0.00000 0.00000 0.00000 2.63589 R25 2.63763 -0.00000 -0.00000 0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 -0.00000 0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 -0.00000 0.00000 -0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 -0.00000 -0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 -0.00000 -0.00000 0.00000 -0.00000 2.62991 R31 2.04929 0.00000 -0.00000 0.00000 0.00000 2.04929 R32 2.59495 0.00000 0.00000 -0.00000 0.00000 2.59496 R33 2.77375 0.00000 0.00000 -0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 -0.00000 0.00000 2.62466 R35 2.04808 0.00000 0.00000 -0.00000 0.00000 2.04808 R36 2.62288 0.00000 0.00000 -0.00000 0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 -0.00000 0.00000 -0.00000 2.04242 R39 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 0.00000 0.00000 -0.00000 0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 0.00000 2.65148 R42 2.04292 -0.00000 -0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 -0.00000 -0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 -0.00000 -0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 -0.00000 -0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 -0.00000 -0.00000 0.00000 0.00000 2.65100 R48 2.05093 -0.00000 -0.00000 0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 -0.00000 0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 -0.00000 0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 -0.00000 0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 0.00000 0.00000 -0.00000 0.00000 1.86151 A3 2.09059 0.00000 0.00000 -0.00000 -0.00000 2.09059 A4 1.91176 -0.00000 -0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 -0.00000 -0.00000 -0.00000 -0.00000 2.26832 A6 1.95702 -0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 0.00000 -0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 0.00000 -0.00000 -0.00000 -0.00000 1.90030 A11 1.93689 -0.00000 -0.00000 0.00000 -0.00000 1.93689 A12 1.92264 -0.00000 0.00000 -0.00000 0.00000 1.92264 A13 1.90726 0.00000 -0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 -0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.94453 0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 -0.00000 0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 -0.00000 -0.00000 0.00000 -0.00000 1.92505 A19 1.91038 0.00000 -0.00000 -0.00000 -0.00000 1.91038 A20 1.88470 0.00000 0.00000 -0.00000 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3.13945 D101 -3.12983 0.00000 -0.00000 -0.00000 -0.00000 -3.12983 D102 0.02596 -0.00000 -0.00000 -0.00000 -0.00001 0.02595 D103 0.00896 0.00000 -0.00000 -0.00000 -0.00000 0.00896 D104 -3.11844 -0.00000 -0.00000 -0.00000 -0.00001 -3.11844 D105 3.13140 0.00000 0.00000 0.00000 0.00000 3.13140 D106 -0.00692 -0.00000 0.00000 0.00000 0.00000 -0.00692 D107 -0.00746 0.00000 0.00000 0.00000 0.00000 -0.00746 D108 3.13740 -0.00000 0.00000 0.00000 0.00000 3.13740 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13922 -0.00000 -0.00000 0.00000 -0.00000 -3.13922 D111 3.12324 0.00000 0.00000 0.00000 0.00000 3.12324 D112 -0.01164 0.00000 0.00000 0.00000 0.00000 -0.01164 D113 0.00137 -0.00000 -0.00000 0.00000 -0.00000 0.00137 D114 -3.13818 -0.00000 -0.00000 0.00000 -0.00000 -3.13818 D115 3.13963 0.00000 -0.00000 -0.00000 -0.00000 3.13963 D116 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00007 D117 -0.00189 0.00000 0.00000 -0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 -0.00000 -0.00000 -3.14053 D119 3.13304 0.00000 0.00000 0.00000 0.00000 3.13304 D120 -0.00560 0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00336 0.00000 -0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 -0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.445984D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664403 2.622766 2 9 0 -3.555851 -0.969127 1.768339 3 9 0 -6.961813 -0.892981 -1.449280 4 8 0 -0.770955 0.251592 -1.224666 5 7 0 -2.109158 1.983784 0.749142 6 7 0 1.548943 -1.080074 0.259549 7 7 0 -1.832914 2.689718 -0.368495 8 7 0 -3.694812 3.487532 0.625646 9 7 0 8.590530 0.980003 -1.725802 10 6 0 -1.492860 -0.226084 -0.115079 11 6 0 -0.877929 -1.596629 0.293740 12 6 0 -1.355125 0.789131 1.047526 13 6 0 -2.971501 -0.419448 -0.464913 14 6 0 -0.803468 -2.546281 -0.903098 15 6 0 0.481907 -1.425987 0.908977 16 6 0 -3.932427 -0.776904 0.480847 17 6 0 -3.422349 -0.231627 -1.772447 18 6 0 2.645810 -0.977211 1.082636 19 6 0 -5.275402 -0.941791 0.182412 20 6 0 -4.759813 -0.387370 -2.124192 21 6 0 -3.227282 2.461609 1.316808 22 6 0 2.399120 -1.256217 2.404359 23 6 0 -5.667105 -0.739841 -1.134726 24 6 0 3.931034 -0.573823 0.499594 25 6 0 -2.812043 3.580253 -0.395616 26 6 0 5.129827 -0.655462 1.223759 27 6 0 3.964126 -0.089737 -0.816943 28 6 0 6.329465 -0.255662 0.656735 29 6 0 5.158989 0.311284 -1.394562 30 6 0 6.349581 0.232049 -0.658454 31 6 0 7.584881 0.644226 -1.247509 32 1 0 -1.542633 -2.019850 1.054482 33 1 0 -0.300447 1.052194 1.158484 34 1 0 -1.726029 0.385128 1.988279 35 1 0 -0.126063 -2.143098 -1.657139 36 1 0 -1.792347 -2.676703 -1.350655 37 1 0 -0.432894 -3.524756 -0.586515 38 1 0 -0.969626 1.204762 -1.298566 39 1 0 -2.689635 0.037791 -2.525143 40 1 0 -5.988798 -1.215292 0.951097 41 1 0 -5.101280 -0.239683 -3.142954 42 1 0 -3.649756 2.040204 2.217958 43 1 0 3.081135 -1.233126 3.242840 44 1 0 -2.880757 4.322621 -1.178479 45 1 0 5.131362 -1.047007 2.236284 46 1 0 3.035147 -0.032118 -1.374380 47 1 0 7.254499 -0.322854 1.220370 48 1 0 5.179383 0.688084 -2.412239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443492 0.000000 3 F 8.753986 4.686091 0.000000 4 O 4.558929 4.266601 6.299780 0.000000 5 N 4.998841 3.442581 6.054511 2.947405 0.000000 6 N 2.562469 5.324254 8.682631 3.059110 4.796731 7 N 5.879791 4.574026 6.348971 2.793787 1.350469 8 N 7.090683 4.602919 5.845298 4.737499 2.188791 9 N 9.348452 12.788381 15.667160 9.403143 11.027976 10 C 3.819711 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120812 6.367644 2.394352 3.813485 12 C 3.595590 2.907617 6.363843 2.406878 1.443882 13 C 4.992525 2.372978 4.137125 2.422793 2.827205 14 C 3.952136 4.147240 6.399760 2.816480 4.995620 15 C 1.750776 4.153397 7.826522 2.989376 4.285522 16 C 5.224041 1.355136 3.593890 3.736507 3.319290 17 C 6.226584 3.619240 3.615195 2.750174 3.604293 18 C 2.538183 6.239459 9.936001 4.302078 5.611455 19 C 6.539887 2.339395 2.347080 4.867657 4.348020 20 C 7.383137 4.115795 2.357955 4.138649 4.572133 21 C 5.877056 3.475886 5.731600 4.168549 1.341924 22 C 1.713894 5.995717 10.129637 5.049029 5.793265 23 C 7.492604 3.596909 1.341143 4.996331 4.860667 24 C 3.977812 7.603908 11.070415 5.075734 6.564110 25 C 7.021224 5.092427 6.191981 3.991660 2.086440 26 C 4.708228 8.708384 12.385851 6.452655 7.719701 27 C 4.964739 8.000441 10.973659 4.764843 6.605823 28 C 6.082118 9.973172 13.472177 7.362943 8.731209 29 C 6.284175 9.359050 12.180603 5.932677 7.760069 30 C 6.762410 10.268872 13.382239 7.143039 8.752152 31 C 8.187733 11.653933 14.629081 8.365086 9.987763 32 H 2.799488 2.380474 6.075045 3.308996 4.055030 33 H 3.259635 3.880118 7.413363 2.557684 2.075297 34 H 3.275453 2.287056 6.392481 3.354552 2.058628 35 H 4.394583 4.987540 6.952229 2.517431 5.172428 36 H 4.823995 3.969116 5.469440 3.103873 5.121489 37 H 3.893215 4.672198 7.092065 3.844780 5.910825 38 H 5.153872 4.562922 6.350555 0.976454 2.469518 39 H 6.420450 4.494241 4.502813 2.327721 3.852894 40 H 6.956522 2.578316 2.610068 5.840512 5.032542 41 H 8.336567 5.200119 2.599406 4.761607 5.389342 42 H 5.765106 3.044182 5.746472 4.830972 2.129330 43 H 2.451459 6.803927 11.090198 6.082893 6.595921 44 H 7.966716 6.094431 6.628036 4.585485 3.127499 45 H 4.442547 8.700156 12.643259 6.964329 7.988893 46 H 4.885519 7.361788 10.034237 3.819596 5.919213 47 H 6.788877 10.843506 14.476036 8.409287 9.655088 48 H 7.107345 9.824860 12.281518 6.083368 8.049596 6 7 8 9 10 6 N 0.000000 7 N 5.103208 0.000000 8 N 6.963764 2.256432 0.000000 9 N 7.600624 10.649582 12.757219 0.000000 10 C 3.181543 2.946482 4.380434 10.282209 0.000000 11 C 2.481473 4.441094 5.821828 10.018448 1.556813 12 C 3.542378 2.417774 3.596315 10.326850 1.549607 13 C 4.625547 3.312489 4.120314 11.714472 1.531716 14 C 3.005886 5.362951 6.863223 10.067707 2.545497 15 C 1.296140 4.891765 6.455069 8.858929 2.527482 16 C 5.494206 4.140869 4.273504 12.836684 2.570995 17 C 5.437152 3.609936 4.433648 12.073917 2.543586 18 C 1.375197 5.967505 7.768284 6.859862 4.373477 19 C 6.826182 5.034092 4.723730 14.127938 3.861135 20 C 6.779563 4.595398 4.869364 13.426097 3.838689 21 C 6.039340 2.199213 1.322424 12.292815 3.504598 22 C 2.313879 6.416326 7.924833 7.771259 4.749342 23 C 7.357385 5.200962 4.985934 14.373148 4.327580 24 C 2.447093 6.680372 8.640834 5.392371 5.469677 25 C 6.416080 1.323813 1.353091 11.770699 4.038210 26 C 3.732656 7.887032 9.767107 4.832300 6.770291 27 C 2.823599 6.444544 8.575386 4.834664 5.503626 28 C 4.867320 8.737894 10.700401 3.509382 7.860365 29 C 4.207658 7.456304 9.620788 3.511749 6.795067 30 C 5.060684 8.548534 10.636583 2.592397 7.874581 31 C 6.455771 9.677374 11.782383 1.163117 9.189408 32 H 3.327603 4.928403 5.928493 10.927492 2.141949 33 H 2.962244 2.713228 4.211472 9.347395 2.162823 34 H 3.982558 3.298021 3.918900 10.980877 2.202739 35 H 2.758507 5.284889 7.046351 9.259452 2.814432 36 H 4.038094 5.455708 6.747068 11.014371 2.760774 37 H 3.258831 6.373953 7.828258 10.149533 3.496716 38 H 3.740506 1.953303 4.042310 9.572337 1.929180 39 H 5.193234 3.523892 4.778971 11.347635 2.703759 40 H 7.570605 5.853357 5.242599 14.984722 4.725327 41 H 7.517230 5.192420 5.483852 13.818886 4.710510 42 H 6.371653 3.226844 2.152265 12.903560 3.902732 43 H 3.357239 7.251091 8.663011 7.742013 5.762914 44 H 7.132971 2.102480 2.148238 11.960898 4.873171 45 H 4.091736 8.321607 10.052738 5.636731 7.076945 46 H 2.444737 5.667293 7.853686 5.657753 4.703861 47 H 5.835232 9.704699 11.608624 3.487455 8.849242 48 H 4.841996 7.573357 9.788614 3.491753 7.115580 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068517 0.000000 15 C 1.502261 2.881081 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851803 4.482292 17 C 3.550554 3.642473 1.395775 3.601657 4.884644 18 C 3.663710 4.373634 5.853220 4.278158 2.216762 19 C 4.447356 4.371852 2.449456 4.873491 5.823139 20 C 4.730510 4.799568 2.439733 4.669543 6.144467 21 C 4.799522 2.524810 3.397122 5.990143 5.388674 22 C 3.912754 4.485399 6.146257 4.781225 2.437354 23 C 5.070583 5.068841 2.795994 5.193442 6.515970 24 C 4.920836 5.486469 6.971305 5.317296 3.576347 25 C 5.569211 3.463471 4.003478 6.467328 6.133067 26 C 6.151736 6.646240 8.278818 6.580479 4.721860 27 C 5.191323 5.704655 6.952378 5.363952 4.109771 28 C 7.340060 7.765129 9.369786 7.652369 5.968855 29 C 6.552470 6.973221 8.216026 6.630091 5.495407 30 C 7.515826 7.910954 9.345827 7.677570 6.295675 31 C 8.889096 9.231029 10.638659 8.981222 7.706391 32 H 1.095297 2.815241 2.628976 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177580 2.610692 34 H 2.741915 1.088946 2.866477 4.219519 3.052869 35 H 2.160986 4.174179 3.533963 1.090877 2.732916 36 H 2.169506 4.237268 2.696320 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709343 3.775490 3.728409 39 H 3.728231 3.887080 2.129099 3.586932 4.898419 40 H 5.167061 5.049548 3.426738 5.665440 6.474271 41 H 5.611494 5.714215 3.426394 5.367358 6.999817 42 H 4.961068 2.863639 3.702393 6.235238 5.549644 43 H 4.950102 5.346899 7.144501 5.831236 3.498585 44 H 6.419990 4.446145 4.796314 7.181420 6.979361 45 H 6.339333 6.845368 8.564268 6.879372 4.850032 46 H 4.532381 5.080804 6.087444 4.612818 3.698057 47 H 8.283570 8.682858 10.364391 8.624592 6.868907 48 H 7.016642 7.394591 8.453142 6.966572 6.129115 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608742 6.747588 0.000000 19 C 1.385581 2.785608 7.972281 0.000000 20 C 2.760894 1.391686 8.091657 2.427681 0.000000 21 C 3.418190 4.103055 6.809810 4.130954 4.722903 22 C 6.634616 7.237748 1.373191 7.995887 8.515457 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866105 7.703993 1.467808 9.219244 9.080189 25 C 4.583477 4.098606 7.262497 5.181809 4.745927 26 C 9.093465 9.071747 2.508741 10.461127 10.444407 27 C 8.031936 7.449371 2.476685 9.332395 8.826358 28 C 10.276627 10.049845 3.777743 11.634806 11.433416 29 C 9.346397 8.606794 3.756700 10.627020 9.970111 30 C 10.394021 9.846146 4.267508 11.714316 11.222776 31 C 11.732655 11.054491 5.696758 13.036372 12.418705 32 H 2.754103 3.837005 4.316358 3.981995 4.808244 33 H 4.122629 4.470439 3.578361 5.447832 5.721386 34 H 2.913908 4.171445 4.667883 4.197609 5.168464 35 H 4.574481 3.812154 4.068038 5.598462 4.977184 36 H 3.397584 2.968705 5.339140 4.182330 3.826912 37 H 4.575662 4.603040 4.330643 5.541917 5.561463 38 H 3.983905 2.881601 4.847938 5.033954 4.193097 39 H 3.353242 1.084438 6.520220 3.869965 2.151084 40 H 2.154526 3.869361 8.638891 1.083796 3.413688 41 H 3.845355 2.167294 8.855335 3.403135 1.084567 42 H 3.321679 4.597419 7.073040 3.959605 5.097020 43 H 7.551608 8.273536 2.218441 8.904089 9.539434 44 H 5.464845 4.624640 7.983971 5.941413 5.158415 45 H 9.236167 9.481601 2.741122 10.608026 10.829784 46 H 7.248700 6.472829 2.661148 8.503901 7.838994 47 H 11.220534 11.088750 4.656949 12.588045 12.471326 48 H 9.671670 8.674387 4.626699 10.894551 10.001359 21 22 23 24 25 21 C 0.000000 22 C 6.830914 0.000000 23 C 4.712965 8.823591 0.000000 24 C 7.818130 2.537824 9.737701 0.000000 25 C 2.087147 7.641173 5.230763 7.970372 0.000000 26 C 8.919980 3.035042 11.051846 1.402920 9.145324 27 C 7.923295 3.766525 9.658376 1.403105 7.717694 28 C 9.957443 4.416210 12.139253 2.424540 9.969395 29 C 9.072207 4.950327 10.880105 2.424689 8.673026 30 C 10.029401 5.215544 12.065328 2.799978 9.757812 31 C 11.259727 6.621174 13.324545 4.229257 10.837065 32 H 4.794823 4.235885 4.841727 5.688578 5.922444 33 H 3.252365 3.764124 6.105016 4.580775 3.887727 34 H 2.648850 4.459147 5.152746 5.927743 4.131732 35 H 6.298034 4.864039 5.739790 4.855322 6.446912 36 H 5.964615 5.803991 4.337258 6.372017 6.411035 37 H 6.875158 4.702330 5.954263 5.378801 7.495195 38 H 3.676527 5.578219 5.086711 5.514817 3.138913 39 H 4.574335 7.202075 3.376877 7.304544 4.135083 40 H 4.612950 8.512979 2.163377 9.950798 5.907848 41 H 5.540606 9.384137 2.145529 9.744870 5.232627 42 H 1.080805 6.891302 4.799879 8.200871 3.147107 43 H 7.560210 1.081076 9.794800 2.946592 8.434247 44 H 3.132076 8.475687 5.778770 8.555208 1.081067 45 H 9.111682 2.745390 11.316579 2.163512 9.562223 46 H 7.258042 4.022663 8.734271 2.146586 6.942394 47 H 10.845749 5.084064 13.141089 3.409975 10.917002 48 H 9.366065 5.891501 11.014413 3.410213 8.734660 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812630 6.127966 8.077159 7.506247 8.384047 33 H 5.692822 4.836621 6.776280 6.072267 6.942389 34 H 6.976395 6.361811 8.189909 7.671541 8.499653 35 H 6.175517 4.653156 7.112683 5.833070 6.969409 36 H 7.656991 6.333579 8.709471 7.566443 8.673579 37 H 6.515659 5.584464 7.613288 6.829151 7.753756 38 H 6.857542 5.123436 7.696283 6.194145 7.411255 39 H 8.699359 6.870716 9.568418 7.934350 9.231993 40 H 11.136048 10.171211 12.359091 11.493724 12.526813 41 H 11.131783 9.360256 12.045739 10.422742 11.726785 42 H 9.237755 8.468676 10.358246 9.676438 10.560772 43 H 2.933858 4.309159 4.265563 5.311137 5.296184 44 H 9.732498 8.151812 10.447817 8.987493 10.109517 45 H 1.085595 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254310 3.315313 0.000000 34 H 9.860553 2.586412 1.779276 0.000000 35 H 8.209484 3.061822 4.262397 4.716025 0.000000 36 H 9.948447 2.505693 4.735633 4.530749 1.776280 37 H 9.061018 2.487797 4.900106 4.856847 1.774644 38 H 8.573004 4.032778 2.551112 3.470922 3.471071 39 H 10.371393 4.285232 4.506256 4.628192 3.475860 40 H 13.875749 4.519555 6.127139 4.669934 6.483470 41 H 12.857398 5.783721 6.574140 6.173513 5.530228 42 H 11.839564 4.719924 3.649181 2.548088 6.703193 43 H 6.631094 5.175623 4.582829 5.225083 5.926547 44 H 11.093463 6.855920 4.776514 5.183204 7.044358 45 H 4.584413 6.847284 5.922233 7.009731 6.633301 46 H 4.601479 5.550362 4.326352 5.843832 3.811750 47 H 2.671109 8.960851 7.679310 9.041063 8.128102 48 H 2.673002 8.033465 6.550662 8.193965 6.060818 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968041 4.812841 0.000000 39 H 3.090796 4.641433 2.413450 0.000000 40 H 5.004396 6.210148 6.009137 4.953679 0.000000 41 H 4.483351 6.254671 4.749605 2.504938 4.301250 42 H 6.199530 7.012992 4.499667 5.237223 4.204082 43 H 6.850907 5.680134 6.555633 8.257520 9.355003 44 H 7.085536 8.241589 3.658947 4.495532 6.698022 45 H 7.966165 6.713299 7.401871 9.220411 11.195445 46 H 5.504461 4.984633 4.192115 5.839715 9.393579 47 H 9.695164 8.521328 8.735840 10.632250 13.276064 48 H 7.813691 7.251134 6.270369 7.896649 11.817915 41 42 43 44 45 41 H 0.000000 42 H 6.003681 0.000000 43 H 10.426754 7.554466 0.000000 44 H 5.441002 4.163721 9.271383 0.000000 45 H 11.588569 9.308020 2.291555 10.231694 0.000000 46 H 8.329008 7.866850 4.771085 7.348473 4.296628 47 H 13.103847 11.201875 4.726092 11.404312 2.462558 48 H 10.348271 10.060847 6.330372 8.927366 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864660 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3651318554 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3107879335 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-75410.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 -0.000001 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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3427 3133. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 3.47D-15 for 809 242. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 2 cycles NFock= 2 Conv=0.38D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000322 -0.000000952 -0.000000558 2 9 0.000000214 -0.000000269 0.000000318 3 9 -0.000000303 0.000000901 0.000000875 4 8 -0.000000225 0.000000384 0.000000198 5 7 0.000000271 -0.000000135 0.000000781 6 7 -0.000000023 -0.000000313 -0.000000494 7 7 0.000000129 0.000000239 0.000001239 8 7 0.000000447 0.000000271 0.000001582 9 7 -0.000000159 -0.000000117 -0.000001110 10 6 0.000000011 0.000000158 0.000000177 11 6 -0.000000044 -0.000000049 -0.000000276 12 6 0.000000285 -0.000000125 0.000000471 13 6 -0.000000091 0.000000314 0.000000390 14 6 -0.000000306 0.000000308 -0.000000566 15 6 0.000000077 -0.000000215 -0.000000562 16 6 0.000000043 0.000000117 0.000000406 17 6 -0.000000291 0.000000761 0.000000505 18 6 0.000000109 -0.000000568 -0.000000731 19 6 -0.000000026 0.000000316 0.000000581 20 6 -0.000000367 0.000000934 0.000000670 21 6 0.000000458 -0.000000221 0.000001258 22 6 0.000000290 -0.000000726 -0.000000739 23 6 -0.000000194 0.000000717 0.000000742 24 6 0.000000033 -0.000000433 -0.000000811 25 6 0.000000076 0.000000218 0.000001460 26 6 0.000000222 -0.000000755 -0.000001052 27 6 -0.000000107 0.000000009 -0.000000635 28 6 0.000000110 -0.000000609 -0.000001175 29 6 -0.000000129 0.000000008 -0.000000682 30 6 -0.000000026 -0.000000277 -0.000000948 31 6 -0.000000349 -0.000000251 -0.000000929 32 1 0.000000047 -0.000000206 -0.000000319 33 1 0.000000265 -0.000000347 0.000000396 34 1 0.000000326 -0.000000465 0.000000402 35 1 -0.000000413 0.000000474 -0.000000581 36 1 -0.000000399 0.000000502 -0.000000466 37 1 -0.000000334 0.000000185 -0.000000938 38 1 -0.000000124 0.000000412 0.000000511 39 1 -0.000000376 0.000000920 0.000000465 40 1 0.000000082 0.000000136 0.000000640 41 1 -0.000000509 0.000001257 0.000000778 42 1 0.000000478 -0.000000420 0.000001227 43 1 0.000000453 -0.000001141 -0.000000814 44 1 0.000000130 0.000000516 0.000001755 45 1 0.000000297 -0.000001025 -0.000001102 46 1 -0.000000195 0.000000148 -0.000000482 47 1 0.000000147 -0.000000873 -0.000001261 48 1 -0.000000332 0.000000291 -0.000000598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001755 RMS 0.000000590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000032 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= -8.64D-12 DEPred=-2.45D-11 R= 3.53D-01 Trust test= 3.53D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-1.50558467D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664419D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000717 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 -0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 -0.00000 0.00000 -0.00000 -0.00000 1.86151 A3 2.09059 0.00000 0.00000 0.00000 0.00000 2.09060 A4 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 -0.00000 0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 0.00000 0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 -0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 0.00000 0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 -0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 -0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 -0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 -0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88470 0.00000 0.00000 0.00000 0.00000 1.88470 A21 1.91835 0.00000 0.00000 0.00000 0.00000 1.91835 A22 1.90272 -0.00000 0.00000 0.00000 0.00000 1.90272 A23 1.88349 -0.00000 0.00000 -0.00000 -0.00000 1.88349 A24 1.89623 -0.00000 0.00000 0.00000 0.00000 1.89623 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90749 0.00000 0.00000 -0.00000 -0.00000 1.90749 A27 2.14424 0.00000 0.00000 0.00000 0.00000 2.14424 A28 2.10457 -0.00000 0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 0.00000 0.00000 0.00000 0.00000 2.03435 A30 1.91942 -0.00000 0.00000 0.00000 0.00000 1.91942 A31 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A32 1.92369 0.00000 0.00000 0.00000 0.00000 1.92369 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89485 -0.00000 0.00000 -0.00000 -0.00000 1.89485 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A38 2.17768 0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04553 -0.00000 0.00000 -0.00000 -0.00000 2.04553 A41 2.15577 -0.00000 0.00000 -0.00000 -0.00000 2.15577 A42 2.13192 0.00000 0.00000 0.00000 0.00000 2.13192 A43 2.05488 -0.00000 0.00000 -0.00000 -0.00000 2.05488 A44 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637 A45 2.00160 -0.00000 0.00000 0.00000 0.00000 2.00160 A46 2.07282 0.00000 0.00000 0.00000 0.00000 2.07282 A47 2.20865 -0.00000 0.00000 -0.00000 -0.00000 2.20865 A48 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 A49 2.11211 -0.00000 0.00000 -0.00000 -0.00000 2.11211 A50 2.12194 0.00000 0.00000 0.00000 0.00000 2.12194 A51 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12322 0.00000 0.00000 0.00000 0.00000 2.12322 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 1.92807 -0.00000 0.00000 -0.00000 -0.00000 1.92807 A55 2.14073 0.00000 0.00000 0.00000 0.00000 2.14073 A56 2.21437 -0.00000 0.00000 -0.00000 -0.00000 2.21437 A57 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A58 2.11025 -0.00000 0.00000 0.00000 0.00000 2.11025 A59 2.25088 0.00000 0.00000 -0.00000 -0.00000 2.25088 A60 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08615 -0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A63 2.12607 0.00000 0.00000 -0.00000 -0.00000 2.12607 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.07631 -0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 0.00000 0.00000 -0.00000 -0.00000 2.00532 A67 2.12209 -0.00000 0.00000 0.00000 0.00000 2.12209 A68 2.15574 -0.00000 0.00000 0.00000 0.00000 2.15574 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 0.00000 0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 0.00000 0.00000 0.00000 0.00000 2.10427 A75 2.09013 0.00000 0.00000 -0.00000 -0.00000 2.09013 A76 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A77 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A78 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10278 -0.00000 0.00000 -0.00000 -0.00000 2.10278 A80 2.08972 -0.00000 0.00000 0.00000 0.00000 2.08972 A81 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A82 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A83 2.09586 -0.00000 0.00000 -0.00000 -0.00000 2.09586 A84 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12107 0.00000 0.00000 0.00000 0.00000 -3.12107 D3 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D4 3.12494 -0.00000 0.00000 -0.00000 -0.00000 3.12494 D5 -2.84355 0.00000 0.00000 -0.00000 -0.00000 -2.84355 D6 -0.75946 -0.00000 0.00000 -0.00000 -0.00000 -0.75946 D7 1.35325 -0.00000 0.00000 -0.00000 -0.00000 1.35325 D8 3.00371 0.00000 0.00000 0.00001 0.00001 3.00371 D9 0.01494 -0.00000 0.00000 -0.00000 -0.00000 0.01494 D10 -1.01661 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D101 -3.12983 0.00000 0.00000 0.00000 0.00000 -3.12983 D102 0.02595 -0.00000 0.00000 0.00000 0.00000 0.02595 D103 0.00896 0.00000 0.00000 0.00000 0.00000 0.00896 D104 -3.11844 -0.00000 0.00000 0.00000 0.00000 -3.11844 D105 3.13140 0.00000 0.00000 -0.00000 -0.00000 3.13140 D106 -0.00692 -0.00000 0.00000 -0.00000 -0.00000 -0.00692 D107 -0.00746 0.00000 0.00000 -0.00000 -0.00000 -0.00746 D108 3.13740 -0.00000 0.00000 -0.00000 -0.00000 3.13740 D109 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13922 -0.00000 0.00000 -0.00000 -0.00000 -3.13922 D111 3.12324 -0.00000 0.00000 -0.00000 -0.00000 3.12324 D112 -0.01164 -0.00000 0.00000 -0.00000 -0.00000 -0.01164 D113 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13818 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D116 0.00007 0.00000 0.00000 0.00000 0.00000 0.00008 D117 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D119 3.13304 0.00000 0.00000 -0.00000 -0.00000 3.13304 D120 -0.00560 0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.542485D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664390 2.622770 2 9 0 -3.555854 -0.969134 1.768336 3 9 0 -6.961811 -0.892988 -1.449290 4 8 0 -0.770954 0.251594 -1.224663 5 7 0 -2.109164 1.983784 0.749144 6 7 0 1.548944 -1.080075 0.259550 7 7 0 -1.832921 2.689717 -0.368494 8 7 0 -3.694810 3.487540 0.625655 9 7 0 8.590532 0.979992 -1.725807 10 6 0 -1.492861 -0.226083 -0.115076 11 6 0 -0.877928 -1.596628 0.293743 12 6 0 -1.355131 0.789131 1.047529 13 6 0 -2.971501 -0.419450 -0.464914 14 6 0 -0.803467 -2.546281 -0.903095 15 6 0 0.481907 -1.425984 0.908979 16 6 0 -3.932428 -0.776909 0.480844 17 6 0 -3.422347 -0.231627 -1.772449 18 6 0 2.645810 -0.977207 1.082636 19 6 0 -5.275403 -0.941799 0.182405 20 6 0 -4.759810 -0.387372 -2.124197 21 6 0 -3.227283 2.461614 1.316813 22 6 0 2.399120 -1.256202 2.404362 23 6 0 -5.667103 -0.739847 -1.134733 24 6 0 3.931035 -0.573823 0.499593 25 6 0 -2.812045 3.580256 -0.395612 26 6 0 5.129829 -0.655469 1.223755 27 6 0 3.964126 -0.089732 -0.816943 28 6 0 6.329468 -0.255672 0.656729 29 6 0 5.158989 0.311287 -1.394562 30 6 0 6.349583 0.232044 -0.658457 31 6 0 7.584882 0.644218 -1.247513 32 1 0 -1.542632 -2.019850 1.054485 33 1 0 -0.300453 1.052195 1.158491 34 1 0 -1.726038 0.385127 1.988280 35 1 0 -0.126063 -2.143096 -1.657137 36 1 0 -1.792346 -2.676704 -1.350651 37 1 0 -0.432891 -3.524755 -0.586512 38 1 0 -0.969629 1.204762 -1.298564 39 1 0 -2.689632 0.037794 -2.525142 40 1 0 -5.988799 -1.215302 0.951089 41 1 0 -5.101275 -0.239683 -3.142958 42 1 0 -3.649756 2.040211 2.217966 43 1 0 3.081133 -1.233103 3.242842 44 1 0 -2.880759 4.322624 -1.178475 45 1 0 5.131365 -1.047019 2.236279 46 1 0 3.035146 -0.032107 -1.374377 47 1 0 7.254503 -0.322870 1.220363 48 1 0 5.179383 0.688090 -2.412238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443494 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558924 4.266601 6.299780 0.000000 5 N 4.998836 3.442585 6.054511 2.947405 0.000000 6 N 2.562469 5.324257 8.682631 3.059111 4.796737 7 N 5.879785 4.574028 6.348969 2.793786 1.350469 8 N 7.090677 4.602931 5.845316 4.737505 2.188791 9 N 9.348451 12.788387 15.667159 9.403145 11.027986 10 C 3.819708 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367645 2.394352 3.813486 12 C 3.595585 2.907618 6.363842 2.406878 1.443882 13 C 4.992524 2.372978 4.137125 2.422793 2.827206 14 C 3.952138 4.147237 6.399758 2.816481 4.995620 15 C 1.750776 4.153399 7.826523 2.989374 4.285523 16 C 5.224042 1.355136 3.593891 3.736507 3.319292 17 C 6.226583 3.619240 3.615195 2.750173 3.604292 18 C 2.538183 6.239463 9.936001 4.302076 5.611458 19 C 6.539889 2.339395 2.347080 4.867657 4.348022 20 C 7.383137 4.115795 2.357955 4.138648 4.572132 21 C 5.877050 3.475898 5.731612 4.168554 1.341924 22 C 1.713894 5.995719 10.129638 5.049023 5.793261 23 C 7.492605 3.596909 1.341143 4.996330 4.860667 24 C 3.977812 7.603913 11.070415 5.075733 6.564116 25 C 7.021218 5.092433 6.191987 3.991662 2.086440 26 C 4.708228 8.708390 12.385852 6.452655 7.719710 27 C 4.964739 8.000445 10.973658 4.764843 6.605826 28 C 6.082118 9.973179 13.472177 7.362944 8.731220 29 C 6.284174 9.359055 12.180602 5.932677 7.760075 30 C 6.762409 10.268877 13.382238 7.143040 8.752161 31 C 8.187732 11.653938 14.629081 8.365087 9.987773 32 H 2.799489 2.380473 6.075048 3.308996 4.055030 33 H 3.259625 3.880119 7.413362 2.557686 2.075297 34 H 3.275452 2.287056 6.392478 3.354552 2.058627 35 H 4.394585 4.987536 6.952224 2.517431 5.172428 36 H 4.823997 3.969110 5.469437 3.103876 5.121490 37 H 3.893219 4.672195 7.092064 3.844780 5.910826 38 H 5.153868 4.562923 6.350552 0.976455 2.469518 39 H 6.420448 4.494241 4.502813 2.327720 3.852891 40 H 6.956525 2.578315 2.610068 5.840512 5.032544 41 H 8.336567 5.200119 2.599406 4.761606 5.389341 42 H 5.765102 3.044199 5.746488 4.830977 2.129330 43 H 2.451460 6.803929 11.090199 6.082886 6.595913 44 H 7.966710 6.094437 6.628042 4.585488 3.127499 45 H 4.442547 8.700162 12.643260 6.964329 7.988904 46 H 4.885519 7.361790 10.034235 3.819595 5.919213 47 H 6.788877 10.843512 14.476037 8.409288 9.655100 48 H 7.107344 9.824864 12.281517 6.083369 8.049600 6 7 8 9 10 6 N 0.000000 7 N 5.103213 0.000000 8 N 6.963771 2.256432 0.000000 9 N 7.600624 10.649593 12.757225 0.000000 10 C 3.181545 2.946481 4.380440 10.282213 0.000000 11 C 2.481473 4.441094 5.821834 10.018448 1.556813 12 C 3.542386 2.417774 3.596316 10.326860 1.549607 13 C 4.625549 3.312488 4.120326 11.714474 1.531715 14 C 3.005884 5.362951 6.863231 10.067704 2.545497 15 C 1.296140 4.891764 6.455072 8.858929 2.527482 16 C 5.494208 4.140870 4.273519 12.836687 2.570995 17 C 5.437152 3.609932 4.433660 12.073916 2.543586 18 C 1.375197 5.967507 7.768285 6.859861 4.373477 19 C 6.826184 5.034091 4.723747 14.127940 3.861135 20 C 6.779562 4.595394 4.869379 13.426095 3.838689 21 C 6.039347 2.199213 1.322425 12.292823 3.504603 22 C 2.313879 6.416320 7.924825 7.771258 4.749340 23 C 7.357386 5.200960 4.985951 14.373148 4.327580 24 C 2.447093 6.680378 8.640837 5.392371 5.469679 25 C 6.416086 1.323813 1.353091 11.770708 4.038213 26 C 3.732655 7.887041 9.767113 4.832299 6.770293 27 C 2.823600 6.444547 8.575387 4.834664 5.503628 28 C 4.867319 8.737905 10.700408 3.509382 7.860368 29 C 4.207660 7.456309 9.620791 3.511748 6.795069 30 C 5.060684 8.548543 10.636588 2.592396 7.874584 31 C 6.455771 9.677384 11.782389 1.163117 9.189411 32 H 3.327603 4.928403 5.928499 10.927492 2.141950 33 H 2.962253 2.713230 4.211470 9.347406 2.162824 34 H 3.982567 3.298021 3.918900 10.980890 2.202739 35 H 2.758505 5.284888 7.046358 9.259450 2.814432 36 H 4.038092 5.455708 6.747078 11.014369 2.760775 37 H 3.258826 6.373953 7.828266 10.149527 3.496716 38 H 3.740510 1.953303 4.042314 9.572343 1.929180 39 H 5.193233 3.523887 4.778981 11.347633 2.703758 40 H 7.570607 5.853358 5.242616 14.984725 4.725327 41 H 7.517229 5.192415 5.483866 13.818882 4.710510 42 H 6.371661 3.226844 2.152265 12.903567 3.902739 43 H 3.357239 7.251082 8.662998 7.742011 5.762910 44 H 7.132977 2.102480 2.148238 11.960906 4.873174 45 H 4.091734 8.321617 10.052745 5.636731 7.076947 46 H 2.444739 5.667292 7.853684 5.657752 4.703862 47 H 5.835231 9.704711 11.608633 3.487455 8.849246 48 H 4.841998 7.573361 9.788616 3.491752 7.115582 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529643 3.903106 3.068515 0.000000 15 C 1.502261 2.881083 3.850549 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482293 17 C 3.550555 3.642472 1.395775 3.601657 4.884644 18 C 3.663710 4.373638 5.853221 4.278158 2.216762 19 C 4.447356 4.371852 2.449455 4.873488 5.823140 20 C 4.730511 4.799567 2.439733 4.669543 6.144467 21 C 4.799527 2.524810 3.397132 5.990149 5.388677 22 C 3.912754 4.485396 6.146256 4.781227 2.437355 23 C 5.070583 5.068841 2.795994 5.193440 6.515971 24 C 4.920836 5.486476 6.971306 5.317295 3.576347 25 C 5.569214 3.463472 4.003483 6.467332 6.133068 26 C 6.151735 6.646249 8.278820 6.580475 4.721859 27 C 5.191324 5.704660 6.952378 5.363953 4.109772 28 C 7.340060 7.765139 9.369788 7.652365 5.968854 29 C 6.552472 6.973228 8.216027 6.630091 5.495408 30 C 7.515826 7.910963 9.345828 7.677568 6.295675 31 C 8.889096 9.231038 10.638660 8.981220 7.706391 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845615 1.092639 3.454805 4.177581 2.610692 34 H 2.741915 1.088946 2.866476 4.219519 3.052874 35 H 2.160986 4.174180 3.533960 1.090877 2.732916 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709341 3.775491 3.728409 39 H 3.728233 3.887079 2.129099 3.586934 4.898418 40 H 5.167060 5.049548 3.426738 5.665437 6.474272 41 H 5.611495 5.714214 3.426394 5.367359 6.999817 42 H 4.961074 2.863639 3.702405 6.235246 5.549648 43 H 4.950102 5.346893 7.144499 5.831239 3.498585 44 H 6.419993 4.446146 4.796319 7.181423 6.979362 45 H 6.339331 6.845378 8.564270 6.879366 4.850030 46 H 4.532384 5.080806 6.087444 4.612822 3.698059 47 H 8.283569 8.682869 10.364393 8.624587 6.868906 48 H 7.016643 7.394597 8.453143 6.966574 6.129116 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608744 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418202 4.103064 6.809812 4.130968 4.722913 22 C 6.634617 7.237746 1.373191 7.995888 8.515455 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866107 7.703992 1.467808 9.219246 9.080188 25 C 4.583484 4.098609 7.262498 5.181815 4.745931 26 C 9.093468 9.071747 2.508740 10.461130 10.444406 27 C 8.031938 7.449370 2.476685 9.332395 8.826356 28 C 10.276630 10.049844 3.777743 11.634808 11.433415 29 C 9.346400 8.606793 3.756700 10.627021 9.970109 30 C 10.394024 9.846145 4.267507 11.714318 11.222775 31 C 11.732658 11.054490 5.696758 13.036374 12.418703 32 H 2.754105 3.837008 4.316358 3.981997 4.808247 33 H 4.122629 4.470439 3.578364 5.447832 5.721386 34 H 2.913906 4.171442 4.667891 4.197607 5.168461 35 H 4.574477 3.812152 4.068038 5.598458 4.977181 36 H 3.397579 2.968707 5.339139 4.182325 3.826913 37 H 4.575660 4.603041 4.330642 5.541915 5.561463 38 H 3.983904 2.881597 4.847939 5.033952 4.193093 39 H 3.353242 1.084438 6.520217 3.869964 2.151084 40 H 2.154526 3.869361 8.638893 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321696 4.597431 7.073043 3.959623 5.097034 43 H 7.551609 8.273533 2.218441 8.904090 9.539432 44 H 5.464850 4.624643 7.983971 5.941419 5.158419 45 H 9.236171 9.481600 2.741121 10.608029 10.829784 46 H 7.248701 6.472827 2.661148 8.503901 7.838991 47 H 11.220537 11.088749 4.656949 12.588048 12.471325 48 H 9.671672 8.674385 4.626699 10.894551 10.001357 21 22 23 24 25 21 C 0.000000 22 C 6.830909 0.000000 23 C 4.712977 8.823591 0.000000 24 C 7.818135 2.537824 9.737701 0.000000 25 C 2.087147 7.641166 5.230769 7.970376 0.000000 26 C 8.919988 3.035043 11.051847 1.402920 9.145331 27 C 7.923297 3.766524 9.658375 1.403105 7.717696 28 C 9.957451 4.416210 12.139253 2.424540 9.969404 29 C 9.072211 4.950326 10.880104 2.424688 8.673030 30 C 10.029408 5.215543 12.065328 2.799977 9.757819 31 C 11.259734 6.621172 13.324544 4.229256 10.837073 32 H 4.794828 4.235886 4.841730 5.688578 5.922447 33 H 3.252362 3.764117 6.105016 4.580782 3.887728 34 H 2.648849 4.459149 5.152744 5.927753 4.131731 35 H 6.298039 4.864041 5.739786 4.855321 6.446915 36 H 5.964623 5.803992 4.337255 6.372016 6.411040 37 H 6.875164 4.702334 5.954262 5.378798 7.495199 38 H 3.676530 5.578214 5.086709 5.514820 3.138915 39 H 4.574341 7.202071 3.376877 7.304541 4.135085 40 H 4.612964 8.512981 2.163377 9.950801 5.907855 41 H 5.540615 9.384135 2.145529 9.744867 5.232630 42 H 1.080805 6.891297 4.799896 8.200875 3.147107 43 H 7.560200 1.081076 9.794800 2.946592 8.434235 44 H 3.132076 8.475679 5.778775 8.555211 1.081067 45 H 9.111691 2.745391 11.316580 2.163512 9.562232 46 H 7.258042 4.022661 8.734270 2.146586 6.942391 47 H 10.845759 5.084064 13.141090 3.409975 10.917013 48 H 9.366068 5.891499 11.014412 3.410213 8.734662 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812629 6.127967 8.077158 7.506247 8.384047 33 H 5.692832 4.836628 6.776292 6.072276 6.942400 34 H 6.976407 6.361819 8.189922 7.671550 8.499665 35 H 6.175514 4.653158 7.112680 5.833071 6.969407 36 H 7.656987 6.333580 8.709467 7.566444 8.673577 37 H 6.515652 5.584464 7.613281 6.829150 7.753751 38 H 6.857547 5.123438 7.696289 6.194149 7.411261 39 H 8.699357 6.870713 9.568416 7.934347 9.231990 40 H 11.136052 10.171212 12.359095 11.493726 12.526815 41 H 11.131781 9.360253 12.045736 10.422739 11.726782 42 H 9.237762 8.468679 10.358254 9.676442 10.560778 43 H 2.933859 4.309156 4.265563 5.311134 5.296183 44 H 9.732505 8.151813 10.447825 8.987496 10.109524 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254321 3.315310 0.000000 34 H 9.860565 2.586411 1.779276 0.000000 35 H 8.209482 3.061822 4.262400 4.716026 0.000000 36 H 9.948446 2.505693 4.735633 4.530747 1.776280 37 H 9.061013 2.487798 4.900107 4.856847 1.774644 38 H 8.573009 4.032778 2.551117 3.470923 3.471072 39 H 10.371390 4.285235 4.506256 4.628189 3.475860 40 H 13.875752 4.519556 6.127139 4.669932 6.483465 41 H 12.857394 5.783725 6.574139 6.173510 5.530225 42 H 11.839571 4.719931 3.649177 2.548087 6.703200 43 H 6.631092 5.175624 4.582819 5.225083 5.926550 44 H 11.093471 6.855922 4.776515 5.183204 7.044361 45 H 4.584413 6.847281 5.922244 7.009745 6.633295 46 H 4.601479 5.550364 4.326356 5.843837 3.811754 47 H 2.671109 8.960850 7.679322 9.041077 8.128098 48 H 2.673002 8.033466 6.550670 8.193973 6.060820 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968042 4.812841 0.000000 39 H 3.090801 4.641435 2.413445 0.000000 40 H 5.004390 6.210145 6.009136 4.953679 0.000000 41 H 4.483353 6.254672 4.749601 2.504938 4.301250 42 H 6.199539 7.013000 4.499670 5.237231 4.204102 43 H 6.850910 5.680140 6.555627 8.257515 9.355005 44 H 7.085541 8.241592 3.658948 4.495533 6.698029 45 H 7.966160 6.713290 7.401876 9.220408 11.195449 46 H 5.504465 4.984637 4.192114 5.839712 9.393579 47 H 9.695159 8.521319 8.735846 10.632248 13.276068 48 H 7.813693 7.251135 6.270372 7.896646 11.817916 41 42 43 44 45 41 H 0.000000 42 H 6.003693 0.000000 43 H 10.426751 7.554457 0.000000 44 H 5.441005 4.163721 9.271370 0.000000 45 H 11.588567 9.308029 2.291560 10.231703 0.000000 46 H 8.329005 7.866851 4.771082 7.348469 4.296628 47 H 13.103844 11.201885 4.726094 11.404323 2.462558 48 H 10.348267 10.060850 6.330368 8.927368 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864657 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3646699635 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3103260833 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 3427 3133. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1350 251. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000285 -0.000000650 -0.000000579 2 9 0.000000246 -0.000000274 0.000000319 3 9 -0.000000284 0.000000898 0.000000890 4 8 -0.000000148 0.000000393 0.000000211 5 7 0.000000258 -0.000000072 0.000000996 6 7 -0.000000054 -0.000000118 -0.000000562 7 7 0.000000129 0.000000172 0.000000903 8 7 0.000000281 -0.000000205 0.000001505 9 7 -0.000000234 -0.000000132 -0.000001072 10 6 -0.000000035 0.000000107 0.000000182 11 6 -0.000000035 -0.000000044 -0.000000292 12 6 0.000000212 -0.000000279 0.000000479 13 6 -0.000000100 0.000000340 0.000000380 14 6 -0.000000333 0.000000313 -0.000000597 15 6 0.000000063 -0.000000436 -0.000000465 16 6 0.000000035 0.000000148 0.000000430 17 6 -0.000000295 0.000000733 0.000000495 18 6 0.000000112 -0.000000445 -0.000000670 19 6 -0.000000036 0.000000304 0.000000605 20 6 -0.000000351 0.000000942 0.000000677 21 6 0.000000375 -0.000000042 0.000001348 22 6 0.000000345 -0.000001031 -0.000000734 23 6 -0.000000244 0.000000721 0.000000708 24 6 0.000000045 -0.000000413 -0.000000772 25 6 0.000000325 0.000000486 0.000001669 26 6 0.000000144 -0.000000751 -0.000000982 27 6 -0.000000142 -0.000000062 -0.000000653 28 6 0.000000094 -0.000000662 -0.000001022 29 6 -0.000000239 0.000000021 -0.000000765 30 6 -0.000000114 -0.000000275 -0.000000931 31 6 0.000000011 -0.000000155 -0.000001105 32 1 0.000000026 -0.000000201 -0.000000319 33 1 0.000000288 -0.000000301 0.000000363 34 1 0.000000372 -0.000000464 0.000000388 35 1 -0.000000407 0.000000476 -0.000000586 36 1 -0.000000400 0.000000501 -0.000000471 37 1 -0.000000332 0.000000189 -0.000000927 38 1 -0.000000087 0.000000451 0.000000546 39 1 -0.000000411 0.000000887 0.000000464 40 1 0.000000074 0.000000142 0.000000634 41 1 -0.000000517 0.000001256 0.000000769 42 1 0.000000539 -0.000000379 0.000001162 43 1 0.000000457 -0.000001192 -0.000000843 44 1 0.000000132 0.000000524 0.000001711 45 1 0.000000293 -0.000001029 -0.000001112 46 1 -0.000000228 0.000000161 -0.000000495 47 1 0.000000207 -0.000000875 -0.000001240 48 1 -0.000000324 0.000000318 -0.000000644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001711 RMS 0.000000590 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 0.000000030 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= -2.64D-11 DEPred=-3.54D-12 R= 7.45D+00 Trust test= 7.45D+00 RLast= 4.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-1.81555668D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664427D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 -0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 -0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59495 0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 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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=-3.270777D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664394 2.622769 2 9 0 -3.555853 -0.969131 1.768337 3 9 0 -6.961811 -0.892982 -1.449286 4 8 0 -0.770953 0.251594 -1.224663 5 7 0 -2.109161 1.983783 0.749145 6 7 0 1.548944 -1.080074 0.259550 7 7 0 -1.832916 2.689718 -0.368492 8 7 0 -3.694813 3.487532 0.625649 9 7 0 8.590531 0.979997 -1.725806 10 6 0 -1.492860 -0.226083 -0.115077 11 6 0 -0.877929 -1.596628 0.293742 12 6 0 -1.355128 0.789130 1.047529 13 6 0 -2.971501 -0.419448 -0.464913 14 6 0 -0.803468 -2.546281 -0.903096 15 6 0 0.481907 -1.425986 0.908979 16 6 0 -3.932427 -0.776906 0.480845 17 6 0 -3.422347 -0.231626 -1.772448 18 6 0 2.645810 -0.977208 1.082636 19 6 0 -5.275402 -0.941794 0.182408 20 6 0 -4.759811 -0.387370 -2.124195 21 6 0 -3.227285 2.461608 1.316810 22 6 0 2.399120 -1.256210 2.404361 23 6 0 -5.667104 -0.739842 -1.134730 24 6 0 3.931034 -0.573823 0.499593 25 6 0 -2.812043 3.580254 -0.395612 26 6 0 5.129828 -0.655462 1.223758 27 6 0 3.964126 -0.089738 -0.816945 28 6 0 6.329466 -0.255663 0.656732 29 6 0 5.158989 0.311282 -1.394564 30 6 0 6.349581 0.232046 -0.658456 31 6 0 7.584881 0.644222 -1.247513 32 1 0 -1.542633 -2.019850 1.054484 33 1 0 -0.300450 1.052194 1.158490 34 1 0 -1.726034 0.385126 1.988281 35 1 0 -0.126063 -2.143097 -1.657138 36 1 0 -1.792347 -2.676704 -1.350652 37 1 0 -0.432893 -3.524756 -0.586514 38 1 0 -0.969625 1.204763 -1.298563 39 1 0 -2.689632 0.037793 -2.525143 40 1 0 -5.988799 -1.215296 0.951092 41 1 0 -5.101276 -0.239681 -3.142957 42 1 0 -3.649760 2.040202 2.217959 43 1 0 3.081135 -1.233116 3.242841 44 1 0 -2.880756 4.322623 -1.178474 45 1 0 5.131363 -1.047007 2.236283 46 1 0 3.035147 -0.032118 -1.374380 47 1 0 7.254500 -0.322856 1.220367 48 1 0 5.179383 0.688081 -2.412241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443493 0.000000 3 F 8.753987 4.686091 0.000000 4 O 4.558925 4.266601 6.299781 0.000000 5 N 4.998836 3.442582 6.054510 2.947405 0.000000 6 N 2.562469 5.324255 8.682631 3.059109 4.796734 7 N 5.879785 4.574027 6.348970 2.793787 1.350469 8 N 7.090677 4.602921 5.845300 4.737500 2.188791 9 N 9.348452 12.788384 15.667158 9.403143 11.027981 10 C 3.819708 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367645 2.394353 3.813485 12 C 3.595585 2.907617 6.363842 2.406878 1.443882 13 C 4.992524 2.372978 4.137125 2.422793 2.827205 14 C 3.952138 4.147238 6.399759 2.816481 4.995620 15 C 1.750776 4.153398 7.826522 2.989375 4.285522 16 C 5.224041 1.355136 3.593890 3.736508 3.319290 17 C 6.226583 3.619240 3.615195 2.750174 3.604292 18 C 2.538183 6.239461 9.936001 4.302076 5.611456 19 C 6.539888 2.339395 2.347080 4.867657 4.348020 20 C 7.383137 4.115794 2.357955 4.138649 4.572132 21 C 5.877051 3.475888 5.731601 4.168550 1.341924 22 C 1.713894 5.995719 10.129638 5.049025 5.793263 23 C 7.492604 3.596909 1.341143 4.996331 4.860666 24 C 3.977812 7.603911 11.070414 5.075732 6.564113 25 C 7.021218 5.092429 6.191983 3.991661 2.086440 26 C 4.708228 8.708387 12.385851 6.452653 7.719704 27 C 4.964739 8.000444 10.973658 4.764842 6.605826 28 C 6.082119 9.973175 13.472177 7.362942 8.731213 29 C 6.284174 9.359053 12.180601 5.932676 7.760074 30 C 6.762410 10.268874 13.382238 7.143038 8.752157 31 C 8.187733 11.653936 14.629080 8.365085 9.987768 32 H 2.799489 2.380473 6.075047 3.308996 4.055029 33 H 3.259627 3.880118 7.413362 2.557685 2.075297 34 H 3.275450 2.287056 6.392479 3.354552 2.058628 35 H 4.394585 4.987538 6.952226 2.517431 5.172428 36 H 4.823997 3.969113 5.469439 3.103876 5.121489 37 H 3.893219 4.672197 7.092065 3.844780 5.910825 38 H 5.153867 4.562922 6.350555 0.976454 2.469518 39 H 6.420449 4.494241 4.502813 2.327721 3.852893 40 H 6.956524 2.578316 2.610068 5.840513 5.032542 41 H 8.336567 5.200119 2.599406 4.761607 5.389341 42 H 5.765102 3.044185 5.746472 4.830973 2.129330 43 H 2.451459 6.803929 11.090199 6.082889 6.595917 44 H 7.966710 6.094433 6.628038 4.585486 3.127499 45 H 4.442548 8.700159 12.643260 6.964327 7.988896 46 H 4.885519 7.361790 10.034235 3.819595 5.919216 47 H 6.788877 10.843509 14.476036 8.409285 9.655091 48 H 7.107345 9.824863 12.281516 6.083368 8.049601 6 7 8 9 10 6 N 0.000000 7 N 5.103209 0.000000 8 N 6.963766 2.256432 0.000000 9 N 7.600624 10.649586 12.757223 0.000000 10 C 3.181543 2.946482 4.380435 10.282210 0.000000 11 C 2.481472 4.441094 5.821829 10.018448 1.556813 12 C 3.542381 2.417774 3.596315 10.326855 1.549607 13 C 4.625548 3.312490 4.120316 11.714472 1.531716 14 C 3.005885 5.362952 6.863224 10.067705 2.545497 15 C 1.296140 4.891764 6.455070 8.858929 2.527481 16 C 5.494207 4.140870 4.273507 12.836685 2.570995 17 C 5.437151 3.609935 4.433649 12.073915 2.543586 18 C 1.375198 5.967504 7.768285 6.859862 4.373477 19 C 6.826183 5.034092 4.723732 14.127939 3.861135 20 C 6.779562 4.595397 4.869366 13.426095 3.838689 21 C 6.039343 2.199213 1.322424 12.292821 3.504599 22 C 2.313879 6.416322 7.924830 7.771259 4.749341 23 C 7.357385 5.200962 4.985936 14.373147 4.327580 24 C 2.447093 6.680373 8.640836 5.392371 5.469677 25 C 6.416082 1.323813 1.353091 11.770703 4.038211 26 C 3.732656 7.887033 9.767109 4.832300 6.770291 27 C 2.823599 6.444547 8.575389 4.834664 5.503627 28 C 4.867320 8.737896 10.700404 3.509382 7.860366 29 C 4.207659 7.456307 9.620792 3.511749 6.795068 30 C 5.060684 8.548537 10.636587 2.592396 7.874582 31 C 6.455771 9.677378 11.782388 1.163117 9.189409 32 H 3.327603 4.928403 5.928493 10.927492 2.141949 33 H 2.962249 2.713229 4.211472 9.347401 2.162824 34 H 3.982562 3.298021 3.918900 10.980884 2.202739 35 H 2.758506 5.284889 7.046352 9.259451 2.814432 36 H 4.038093 5.455709 6.747069 11.014370 2.760775 37 H 3.258829 6.373953 7.828259 10.149529 3.496716 38 H 3.740506 1.953303 4.042310 9.572337 1.929180 39 H 5.193232 3.523892 4.778972 11.347632 2.703759 40 H 7.570606 5.853358 5.242601 14.984723 4.725327 41 H 7.517229 5.192419 5.483853 13.818882 4.710510 42 H 6.371657 3.226844 2.152265 12.903567 3.902733 43 H 3.357239 7.251086 8.663006 7.742013 5.762912 44 H 7.132973 2.102480 2.148238 11.960901 4.873172 45 H 4.091735 8.321607 10.052740 5.636731 7.076945 46 H 2.444737 5.667296 7.853689 5.657753 4.703862 47 H 5.835232 9.704701 11.608627 3.487455 8.849243 48 H 4.841996 7.573361 9.788619 3.491753 7.115581 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851801 4.482293 17 C 3.550555 3.642473 1.395775 3.601657 4.884644 18 C 3.663710 4.373636 5.853220 4.278158 2.216762 19 C 4.447357 4.371851 2.449456 4.873490 5.823140 20 C 4.730511 4.799568 2.439733 4.669543 6.144467 21 C 4.799523 2.524810 3.397123 5.990144 5.388674 22 C 3.912754 4.485397 6.146257 4.781226 2.437355 23 C 5.070583 5.068841 2.795994 5.193441 6.515970 24 C 4.920836 5.486473 6.971305 5.317296 3.576347 25 C 5.569212 3.463471 4.003480 6.467330 6.133066 26 C 6.151736 6.646243 8.278818 6.580478 4.721860 27 C 5.191323 5.704659 6.952378 5.363952 4.109771 28 C 7.340060 7.765133 9.369786 7.652368 5.968855 29 C 6.552471 6.973226 8.216026 6.630090 5.495407 30 C 7.515825 7.910959 9.345827 7.677569 6.295675 31 C 8.889096 9.231033 10.638659 8.981221 7.706391 32 H 1.095297 2.815239 2.628976 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741915 1.088946 2.866476 4.219519 3.052871 35 H 2.160986 4.174180 3.533961 1.090877 2.732916 36 H 2.169506 4.237268 2.696320 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709343 3.775491 3.728408 39 H 3.728232 3.887080 2.129099 3.586933 4.898418 40 H 5.167061 5.049547 3.426738 5.665438 6.474272 41 H 5.611494 5.714215 3.426394 5.367358 6.999817 42 H 4.961068 2.863638 3.702394 6.235238 5.549645 43 H 4.950102 5.346896 7.144501 5.831237 3.498585 44 H 6.419991 4.446145 4.796316 7.181421 6.979360 45 H 6.339332 6.845371 8.564268 6.879370 4.850031 46 H 4.532382 5.080808 6.087444 4.612817 3.698058 47 H 8.283570 8.682862 10.364391 8.624591 6.868907 48 H 7.016642 7.394596 8.453142 6.966571 6.129116 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418192 4.103056 6.809812 4.130956 4.722904 22 C 6.634617 7.237747 1.373191 7.995888 8.515456 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866106 7.703991 1.467808 9.219245 9.080188 25 C 4.583480 4.098607 7.262496 5.181811 4.745929 26 C 9.093466 9.071746 2.508741 10.461128 10.444405 27 C 8.031937 7.449369 2.476685 9.332395 8.826356 28 C 10.276628 10.049843 3.777743 11.634807 11.433414 29 C 9.346398 8.606792 3.756700 10.627020 9.970108 30 C 10.394022 9.846144 4.267508 11.714316 11.222774 31 C 11.732656 11.054490 5.696758 13.036373 12.418702 32 H 2.754104 3.837006 4.316358 3.981996 4.808246 33 H 4.122629 4.470440 3.578362 5.447832 5.721386 34 H 2.913907 4.171444 4.667887 4.197607 5.168462 35 H 4.574479 3.812152 4.068038 5.598460 4.977181 36 H 3.397581 2.968706 5.339139 4.182328 3.826913 37 H 4.575661 4.603041 4.330643 5.541916 5.561463 38 H 3.983905 2.881601 4.847936 5.033954 4.193097 39 H 3.353242 1.084438 6.520218 3.869964 2.151084 40 H 2.154526 3.869361 8.638892 1.083796 3.413687 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321681 4.597420 7.073042 3.959606 5.097021 43 H 7.551609 8.273535 2.218441 8.904091 9.539433 44 H 5.464847 4.624642 7.983970 5.941415 5.158417 45 H 9.236169 9.481599 2.741121 10.608027 10.829783 46 H 7.248701 6.472827 2.661148 8.503901 7.838992 47 H 11.220535 11.088748 4.656949 12.588046 12.471324 48 H 9.671671 8.674385 4.626699 10.894550 10.001357 21 22 23 24 25 21 C 0.000000 22 C 6.830913 0.000000 23 C 4.712966 8.823592 0.000000 24 C 7.818133 2.537824 9.737701 0.000000 25 C 2.087147 7.641169 5.230765 7.970372 0.000000 26 C 8.919984 3.035043 11.051846 1.402920 9.145325 27 C 7.923299 3.766525 9.658375 1.403105 7.717696 28 C 9.957447 4.416211 12.139252 2.424540 9.969397 29 C 9.072212 4.950327 10.880104 2.424689 8.673029 30 C 10.029406 5.215544 12.065327 2.799978 9.757815 31 C 11.259732 6.621173 13.324543 4.229257 10.837069 32 H 4.794823 4.235886 4.841729 5.688578 5.922444 33 H 3.252364 3.764120 6.105016 4.580778 3.887727 34 H 2.648849 4.459149 5.152745 5.927748 4.131731 35 H 6.298035 4.864040 5.739788 4.855321 6.446913 36 H 5.964616 5.803992 4.337257 6.372017 6.411038 37 H 6.875159 4.702332 5.954263 5.378800 7.495196 38 H 3.676528 5.578214 5.086711 5.514816 3.138914 39 H 4.574336 7.202072 3.376877 7.304541 4.135084 40 H 4.612953 8.512981 2.163377 9.950800 5.907850 41 H 5.540607 9.384136 2.145529 9.744868 5.232628 42 H 1.080805 6.891301 4.799880 8.200875 3.147107 43 H 7.560207 1.081076 9.794801 2.946592 8.434241 44 H 3.132076 8.475682 5.778772 8.555208 1.081067 45 H 9.111685 2.745390 11.316579 2.163512 9.562223 46 H 7.258046 4.022663 8.734270 2.146586 6.942396 47 H 10.845753 5.084064 13.141089 3.409975 10.917003 48 H 9.366071 5.891501 11.014412 3.410213 8.734664 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812630 6.127966 8.077159 7.506247 8.384047 33 H 5.692826 4.836627 6.776285 6.072274 6.942395 34 H 6.976400 6.361816 8.189915 7.671547 8.499660 35 H 6.175516 4.653156 7.112683 5.833069 6.969408 36 H 7.656990 6.333578 8.709470 7.566442 8.673578 37 H 6.515657 5.584462 7.613285 6.829148 7.753753 38 H 6.857541 5.123436 7.696282 6.194146 7.411255 39 H 8.699357 6.870714 9.568415 7.934347 9.231990 40 H 11.136050 10.171212 12.359093 11.493725 12.526814 41 H 11.131781 9.360253 12.045736 10.422738 11.726782 42 H 9.237760 8.468680 10.358252 9.676443 10.560778 43 H 2.933858 4.309158 4.265563 5.311136 5.296184 44 H 9.732498 8.151813 10.447817 8.987495 10.109519 45 H 1.085595 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254316 3.315311 0.000000 34 H 9.860560 2.586411 1.779276 0.000000 35 H 8.209482 3.061822 4.262400 4.716025 0.000000 36 H 9.948446 2.505693 4.735634 4.530747 1.776280 37 H 9.061015 2.487798 4.900106 4.856846 1.774644 38 H 8.573004 4.032777 2.551113 3.470922 3.471072 39 H 10.371390 4.285234 4.506256 4.628191 3.475859 40 H 13.875751 4.519556 6.127139 4.669933 6.483467 41 H 12.857394 5.783723 6.574140 6.173511 5.530225 42 H 11.839570 4.719924 3.649180 2.548087 6.703194 43 H 6.631094 5.175623 4.582824 5.225084 5.926548 44 H 11.093465 6.855920 4.776515 5.183204 7.044359 45 H 4.584413 6.847283 5.922236 7.009737 6.633300 46 H 4.601479 5.550363 4.326358 5.843837 3.811749 47 H 2.671109 8.960851 7.679314 9.041069 8.128101 48 H 2.673002 8.033465 6.550669 8.193971 6.060817 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812842 0.000000 39 H 3.090799 4.641434 2.413450 0.000000 40 H 5.004393 6.210147 6.009137 4.953679 0.000000 41 H 4.483352 6.254672 4.749605 2.504938 4.301250 42 H 6.199530 7.012992 4.499667 5.237223 4.204084 43 H 6.850908 5.680137 6.555628 8.257517 9.355005 44 H 7.085539 8.241590 3.658947 4.495533 6.698024 45 H 7.966164 6.713297 7.401869 9.220408 11.195447 46 H 5.504461 4.984631 4.192115 5.839712 9.393579 47 H 9.695163 8.521326 8.735839 10.632247 13.276066 48 H 7.813690 7.251131 6.270370 7.896646 11.817916 41 42 43 44 45 41 H 0.000000 42 H 6.003681 0.000000 43 H 10.426753 7.554465 0.000000 44 H 5.441004 4.163721 9.271376 0.000000 45 H 11.588568 9.308024 2.291556 10.231694 0.000000 46 H 8.329005 7.866854 4.771084 7.348474 4.296628 47 H 13.103844 11.201881 4.726093 11.404313 2.462558 48 H 10.348267 10.060853 6.330371 8.927370 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864659 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3651182986 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3107743754 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3298. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3298. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 1332 231. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 2 cycles NFock= 2 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 0.000000386 -0.000001091 -0.000000628 2 9 0.000000196 -0.000000258 0.000000284 3 9 -0.000000303 0.000000898 0.000000873 4 8 -0.000000233 0.000000366 0.000000180 5 7 0.000000310 -0.000000148 0.000000910 6 7 0.000000024 -0.000000350 -0.000000545 7 7 0.000000228 0.000000314 0.000001263 8 7 0.000000558 0.000000377 0.000001721 9 7 -0.000000253 -0.000000153 -0.000001067 10 6 0.000000014 0.000000123 0.000000243 11 6 -0.000000046 -0.000000020 -0.000000325 12 6 0.000000252 -0.000000171 0.000000455 13 6 -0.000000083 0.000000332 0.000000375 14 6 -0.000000313 0.000000301 -0.000000568 15 6 0.000000017 -0.000000085 -0.000000419 16 6 0.000000010 0.000000094 0.000000473 17 6 -0.000000277 0.000000758 0.000000496 18 6 0.000000146 -0.000000629 -0.000000702 19 6 -0.000000000 0.000000320 0.000000582 20 6 -0.000000409 0.000000931 0.000000663 21 6 0.000000382 -0.000000256 0.000001101 22 6 0.000000264 -0.000000625 -0.000000720 23 6 -0.000000171 0.000000716 0.000000759 24 6 0.000000068 -0.000000467 -0.000000784 25 6 -0.000000098 0.000000099 0.000001360 26 6 0.000000087 -0.000000725 -0.000001023 27 6 -0.000000189 -0.000000091 -0.000000576 28 6 0.000000046 -0.000000782 -0.000000824 29 6 -0.000000437 0.000000039 -0.000000840 30 6 -0.000000199 -0.000000325 -0.000000877 31 6 0.000000276 -0.000000036 -0.000001226 32 1 0.000000056 -0.000000230 -0.000000320 33 1 0.000000240 -0.000000322 0.000000366 34 1 0.000000341 -0.000000467 0.000000410 35 1 -0.000000403 0.000000478 -0.000000583 36 1 -0.000000401 0.000000506 -0.000000459 37 1 -0.000000334 0.000000184 -0.000000938 38 1 -0.000000126 0.000000429 0.000000499 39 1 -0.000000360 0.000000928 0.000000451 40 1 0.000000093 0.000000136 0.000000634 41 1 -0.000000509 0.000001258 0.000000764 42 1 0.000000498 -0.000000396 0.000001221 43 1 0.000000431 -0.000001130 -0.000000848 44 1 0.000000134 0.000000534 0.000001747 45 1 0.000000320 -0.000001024 -0.000001135 46 1 -0.000000187 0.000000188 -0.000000490 47 1 0.000000253 -0.000000884 -0.000001251 48 1 -0.000000300 0.000000353 -0.000000682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001747 RMS 0.000000595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000427 RMS 0.000000052 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= 2.18D-11 DEPred=-3.27D-12 R=-6.67D+00 Trust test=-6.67D+00 RLast= 3.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-4.46780259D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664422D-03 Skip linear search -- no minimum in search direction. 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 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 -0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 -0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 -0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 -0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 -0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 0.00000 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2.11025 A59 2.25088 -0.00000 0.00000 -0.00000 -0.00000 2.25088 A60 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 A61 2.08615 -0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A63 2.12607 -0.00000 0.00000 -0.00000 -0.00000 2.12607 A64 2.08080 -0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.07631 0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 0.00000 0.00000 -0.00000 -0.00000 2.00532 A67 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A68 2.15574 -0.00000 0.00000 -0.00000 -0.00000 2.15574 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 0.00000 0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 -0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 -0.00000 0.00000 -0.00000 -0.00000 2.10427 A75 2.09013 -0.00000 0.00000 -0.00000 -0.00000 2.09013 A76 2.10304 0.00000 0.00000 0.00000 0.00000 2.10304 A77 2.08999 -0.00000 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0.00000 0.00000 0.00000 0.02596 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D104 -3.11844 0.00000 0.00000 0.00000 0.00000 -3.11844 D105 3.13140 -0.00000 0.00000 -0.00000 -0.00000 3.13140 D106 -0.00692 0.00000 0.00000 -0.00000 -0.00000 -0.00692 D107 -0.00746 -0.00000 0.00000 -0.00000 -0.00000 -0.00746 D108 3.13740 0.00000 0.00000 -0.00000 -0.00000 3.13740 D109 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13922 D111 3.12324 0.00000 0.00000 -0.00000 -0.00000 3.12324 D112 -0.01164 -0.00000 0.00000 -0.00000 -0.00000 -0.01164 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13818 D115 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00008 D117 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D118 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D119 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D120 -0.00560 -0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.029348D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664392 2.622771 2 9 0 -3.555854 -0.969133 1.768338 3 9 0 -6.961812 -0.892990 -1.449285 4 8 0 -0.770956 0.251588 -1.224666 5 7 0 -2.109162 1.983784 0.749136 6 7 0 1.548944 -1.080078 0.259551 7 7 0 -1.832918 2.689714 -0.368504 8 7 0 -3.694802 3.487547 0.625647 9 7 0 8.590530 0.980003 -1.725802 10 6 0 -1.492862 -0.226086 -0.115077 11 6 0 -0.877929 -1.596630 0.293745 12 6 0 -1.355130 0.789131 1.047525 13 6 0 -2.971502 -0.419452 -0.464913 14 6 0 -0.803468 -2.546285 -0.903091 15 6 0 0.481907 -1.425985 0.908981 16 6 0 -3.932428 -0.776910 0.480846 17 6 0 -3.422348 -0.231631 -1.772448 18 6 0 2.645810 -0.977208 1.082637 19 6 0 -5.275403 -0.941799 0.182409 20 6 0 -4.759812 -0.387376 -2.124195 21 6 0 -3.227277 2.461621 1.316807 22 6 0 2.399119 -1.256201 2.404363 23 6 0 -5.667104 -0.739849 -1.134730 24 6 0 3.931034 -0.573823 0.499593 25 6 0 -2.812040 3.580256 -0.395622 26 6 0 5.129831 -0.655489 1.223749 27 6 0 3.964122 -0.089711 -0.816935 28 6 0 6.329469 -0.255689 0.656725 29 6 0 5.158984 0.311310 -1.394553 30 6 0 6.349581 0.232049 -0.658454 31 6 0 7.584881 0.644227 -1.247510 32 1 0 -1.542632 -2.019850 1.054488 33 1 0 -0.300452 1.052195 1.158487 34 1 0 -1.726039 0.385130 1.988277 35 1 0 -0.126064 -2.143102 -1.657134 36 1 0 -1.792347 -2.676709 -1.350646 37 1 0 -0.432892 -3.524759 -0.586507 38 1 0 -0.969629 1.204757 -1.298569 39 1 0 -2.689634 0.037787 -2.525142 40 1 0 -5.988799 -1.215301 0.951093 41 1 0 -5.101278 -0.239689 -3.142956 42 1 0 -3.649750 2.040223 2.217962 43 1 0 3.081133 -1.233098 3.242843 44 1 0 -2.880753 4.322623 -1.178487 45 1 0 5.131369 -1.047058 2.236265 46 1 0 3.035140 -0.032072 -1.374364 47 1 0 7.254507 -0.322903 1.220352 48 1 0 5.179375 0.688131 -2.412222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443494 0.000000 3 F 8.753989 4.686091 0.000000 4 O 4.558927 4.266602 6.299779 0.000000 5 N 4.998841 3.442588 6.054511 2.947405 0.000000 6 N 2.562469 5.324257 8.682632 3.059112 4.796737 7 N 5.879789 4.574031 6.348969 2.793785 1.350469 8 N 7.090682 4.602939 5.845323 4.737506 2.188791 9 N 9.348452 12.788385 15.667161 9.403145 11.027978 10 C 3.819710 2.890555 5.668712 1.407305 2.451575 11 C 2.841767 3.120811 6.367645 2.394352 3.813487 12 C 3.595589 2.907619 6.363842 2.406879 1.443882 13 C 4.992526 2.372978 4.137125 2.422792 2.827206 14 C 3.952138 4.147237 6.399759 2.816480 4.995620 15 C 1.750776 4.153399 7.826523 2.989375 4.285524 16 C 5.224043 1.355136 3.593891 3.736507 3.319294 17 C 6.226584 3.619240 3.615195 2.750173 3.604291 18 C 2.538183 6.239462 9.936002 4.302078 5.611457 19 C 6.539889 2.339395 2.347080 4.867656 4.348023 20 C 7.383139 4.115795 2.357955 4.138647 4.572131 21 C 5.877055 3.475905 5.731617 4.168555 1.341924 22 C 1.713894 5.995719 10.129638 5.049025 5.793261 23 C 7.492606 3.596909 1.341144 4.996329 4.860667 24 C 3.977811 7.603911 11.070415 5.075734 6.564114 25 C 7.021223 5.092438 6.191991 3.991663 2.086440 26 C 4.708227 8.708391 12.385853 6.452659 7.719717 27 C 4.964738 8.000440 10.973657 4.764839 6.605810 28 C 6.082118 9.973179 13.472179 7.362947 8.731224 29 C 6.284173 9.359050 12.180601 5.932674 7.760059 30 C 6.762409 10.268875 13.382239 7.143040 8.752155 31 C 8.187733 11.653937 14.629082 8.365088 9.987766 32 H 2.799489 2.380473 6.075048 3.308997 4.055032 33 H 3.259629 3.880119 7.413362 2.557687 2.075297 34 H 3.275457 2.287056 6.392476 3.354552 2.058627 35 H 4.394584 4.987536 6.952225 2.517429 5.172427 36 H 4.823997 3.969110 5.469438 3.103874 5.121490 37 H 3.893217 4.672195 7.092066 3.844779 5.910826 38 H 5.153871 4.562924 6.350552 0.976455 2.469518 39 H 6.420450 4.494241 4.502813 2.327719 3.852889 40 H 6.956524 2.578315 2.610069 5.840512 5.032546 41 H 8.336568 5.200119 2.599406 4.761605 5.389339 42 H 5.765107 3.044207 5.746494 4.830979 2.129330 43 H 2.451460 6.803929 11.090199 6.082888 6.595913 44 H 7.966714 6.094441 6.628046 4.585488 3.127499 45 H 4.442547 8.700165 12.643261 6.964335 7.988919 46 H 4.885518 7.361783 10.034234 3.819586 5.919186 47 H 6.788877 10.843514 14.476039 8.409293 9.655110 48 H 7.107344 9.824858 12.281516 6.083362 8.049576 6 7 8 9 10 6 N 0.000000 7 N 5.103212 0.000000 8 N 6.963770 2.256432 0.000000 9 N 7.600625 10.649584 12.757212 0.000000 10 C 3.181545 2.946481 4.380443 10.282212 0.000000 11 C 2.481472 4.441094 5.821837 10.018449 1.556813 12 C 3.542385 2.417774 3.596316 10.326855 1.549607 13 C 4.625549 3.312489 4.120331 11.714474 1.531715 14 C 3.005884 5.362950 6.863234 10.067709 2.545497 15 C 1.296140 4.891764 6.455073 8.858930 2.527482 16 C 5.494208 4.140871 4.273526 12.836687 2.570995 17 C 5.437152 3.609931 4.433664 12.073917 2.543586 18 C 1.375197 5.967506 7.768284 6.859862 4.373478 19 C 6.826184 5.034093 4.723755 14.127940 3.861135 20 C 6.779563 4.595394 4.869384 13.426097 3.838689 21 C 6.039347 2.199213 1.322424 12.292812 3.504605 22 C 2.313879 6.416321 7.924825 7.771257 4.749340 23 C 7.357386 5.200960 4.985958 14.373149 4.327580 24 C 2.447093 6.680374 8.640832 5.392371 5.469678 25 C 6.416085 1.323813 1.353091 11.770696 4.038215 26 C 3.732654 7.887048 9.767119 4.832300 6.770295 27 C 2.823602 6.444529 8.575367 4.834665 5.503623 28 C 4.867318 8.737909 10.700411 3.509383 7.860370 29 C 4.207661 7.456291 9.620770 3.511749 6.795065 30 C 5.060684 8.548536 10.636579 2.592397 7.874583 31 C 6.455772 9.677376 11.782378 1.163116 9.189410 32 H 3.327603 4.928404 5.928504 10.927493 2.141950 33 H 2.962253 2.713231 4.211468 9.347401 2.162824 34 H 3.982568 3.298021 3.918900 10.980886 2.202739 35 H 2.758505 5.284886 7.046359 9.259455 2.814431 36 H 4.038092 5.455707 6.747082 11.014373 2.760774 37 H 3.258826 6.373952 7.828269 10.149533 3.496716 38 H 3.740510 1.953302 4.042314 9.572340 1.929180 39 H 5.193234 3.523885 4.778983 11.347635 2.703758 40 H 7.570606 5.853360 5.242625 14.984724 4.725327 41 H 7.517231 5.192414 5.483870 13.818885 4.710510 42 H 6.371661 3.226844 2.152265 12.903557 3.902742 43 H 3.357239 7.251081 8.662996 7.742009 5.762910 44 H 7.132975 2.102480 2.148238 11.960894 4.873175 45 H 4.091731 8.321633 10.052762 5.636732 7.076951 46 H 2.444743 5.667262 7.853654 5.657753 4.703854 47 H 5.835230 9.704721 11.608642 3.487456 8.849249 48 H 4.842000 7.573333 9.788585 3.491753 7.115576 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529642 3.903106 3.068516 0.000000 15 C 1.502261 2.881083 3.850549 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482293 17 C 3.550556 3.642471 1.395775 3.601658 4.884645 18 C 3.663709 4.373638 5.853221 4.278158 2.216762 19 C 4.447357 4.371851 2.449455 4.873489 5.823140 20 C 4.730512 4.799566 2.439733 4.669544 6.144467 21 C 4.799530 2.524811 3.397136 5.990152 5.388678 22 C 3.912754 4.485397 6.146256 4.781227 2.437355 23 C 5.070584 5.068840 2.795994 5.193441 6.515971 24 C 4.920836 5.486474 6.971305 5.317296 3.576346 25 C 5.569215 3.463472 4.003486 6.467333 6.133068 26 C 6.151734 6.646255 8.278822 6.580470 4.721858 27 C 5.191326 5.704648 6.952375 5.363962 4.109773 28 C 7.340059 7.765143 9.369789 7.652362 5.968854 29 C 6.552473 6.973216 8.216024 6.630100 5.495409 30 C 7.515826 7.910959 9.345828 7.677571 6.295675 31 C 8.889097 9.231034 10.638660 8.981224 7.706392 32 H 1.095297 2.815241 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741916 1.088946 2.866474 4.219519 3.052875 35 H 2.160986 4.174179 3.533960 1.090877 2.732916 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704278 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709342 3.775490 3.728409 39 H 3.728233 3.887077 2.129099 3.586935 4.898418 40 H 5.167060 5.049548 3.426737 5.665437 6.474271 41 H 5.611496 5.714213 3.426394 5.367360 6.999818 42 H 4.961078 2.863639 3.702410 6.235250 5.549650 43 H 4.950102 5.346893 7.144499 5.831240 3.498585 44 H 6.419994 4.446146 4.796321 7.181424 6.979362 45 H 6.339327 6.845390 8.564273 6.879355 4.850027 46 H 4.532387 5.080787 6.087438 4.612837 3.698061 47 H 8.283568 8.682876 10.364396 8.624581 6.868905 48 H 7.016646 7.394580 8.453139 6.966587 6.129118 16 17 18 19 20 16 C 0.000000 17 C 2.373783 0.000000 18 C 6.608743 6.747588 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418208 4.103067 6.809811 4.130974 4.722916 22 C 6.634616 7.237747 1.373191 7.995888 8.515456 23 C 2.370772 2.388284 8.606834 1.388908 1.387969 24 C 7.866106 7.703992 1.467808 9.219246 9.080188 25 C 4.583488 4.098611 7.262496 5.181820 4.745934 26 C 9.093469 9.071749 2.508740 10.461131 10.444407 27 C 8.031935 7.449368 2.476685 9.332393 8.826355 28 C 10.276631 10.049846 3.777742 11.634809 11.433416 29 C 9.346396 8.606792 3.756700 10.627019 9.970108 30 C 10.394023 9.846146 4.267507 11.714317 11.222776 31 C 11.732657 11.054492 5.696758 13.036374 12.418705 32 H 2.754105 3.837008 4.316357 3.981997 4.808247 33 H 4.122629 4.470439 3.578364 5.447832 5.721386 34 H 2.913904 4.171440 4.667892 4.197605 5.168459 35 H 4.574478 3.812152 4.068038 5.598459 4.977182 36 H 3.397580 2.968708 5.339139 4.182326 3.826914 37 H 4.575661 4.603042 4.330642 5.541916 5.561465 38 H 3.983905 2.881597 4.847939 5.033953 4.193093 39 H 3.353242 1.084438 6.520218 3.869965 2.151084 40 H 2.154525 3.869361 8.638892 1.083796 3.413688 41 H 3.845355 2.167294 8.855334 3.403135 1.084567 42 H 3.321703 4.597434 7.073042 3.959631 5.097038 43 H 7.551608 8.273534 2.218441 8.904090 9.539432 44 H 5.464855 4.624645 7.983970 5.941424 5.158422 45 H 9.236173 9.481602 2.741120 10.608030 10.829785 46 H 7.248696 6.472824 2.661148 8.503897 7.838990 47 H 11.220540 11.088752 4.656949 12.588050 12.471328 48 H 9.671667 8.674383 4.626699 10.894548 10.001356 21 22 23 24 25 21 C 0.000000 22 C 6.830909 0.000000 23 C 4.712982 8.823591 0.000000 24 C 7.818131 2.537824 9.737701 0.000000 25 C 2.087147 7.641166 5.230772 7.970372 0.000000 26 C 8.919994 3.035044 11.051848 1.402920 9.145338 27 C 7.923280 3.766522 9.658374 1.403105 7.717676 28 C 9.957454 4.416210 12.139254 2.424540 9.969408 29 C 9.072193 4.950324 10.880103 2.424688 8.673009 30 C 10.029400 5.215542 12.065328 2.799977 9.757810 31 C 11.259725 6.621172 13.324545 4.229257 10.837063 32 H 4.794833 4.235885 4.841730 5.688578 5.922449 33 H 3.252361 3.764118 6.105016 4.580781 3.887727 34 H 2.648849 4.459151 5.152741 5.927752 4.131731 35 H 6.298041 4.864042 5.739787 4.855322 6.446914 36 H 5.964626 5.803993 4.337256 6.372017 6.411042 37 H 6.875168 4.702334 5.954263 5.378799 7.495200 38 H 3.676530 5.578215 5.086709 5.514819 3.138915 39 H 4.574342 7.202072 3.376877 7.304542 4.135085 40 H 4.612971 8.512980 2.163377 9.950800 5.907860 41 H 5.540618 9.384136 2.145529 9.744869 5.232632 42 H 1.080805 6.891297 4.799901 8.200872 3.147107 43 H 7.560199 1.081076 9.794800 2.946590 8.434234 44 H 3.132076 8.475679 5.778779 8.555207 1.081067 45 H 9.111706 2.745393 11.316581 2.163512 9.562249 46 H 7.258014 4.022659 8.734267 2.146587 6.942360 47 H 10.845768 5.084065 13.141092 3.409975 10.917023 48 H 9.366042 5.891498 11.014410 3.410213 8.734631 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791790 0.000000 29 C 2.791246 1.386419 2.428840 0.000000 30 C 2.412095 2.412273 1.402850 1.402014 0.000000 31 C 3.718017 3.719403 2.451941 2.453045 1.429281 32 H 6.812627 6.127968 8.077157 7.506249 8.384047 33 H 5.692839 4.836614 6.776296 6.072263 6.942396 34 H 6.976414 6.361809 8.189927 7.671541 8.499662 35 H 6.175509 4.653167 7.112677 5.833080 6.969410 36 H 7.656983 6.333588 8.709465 7.566452 8.673580 37 H 6.515644 5.584476 7.613276 6.829161 7.753755 38 H 6.857552 5.123428 7.696292 6.194139 7.411258 39 H 8.699359 6.870712 9.568418 7.934346 9.231991 40 H 11.136052 10.171209 12.359095 11.493723 12.526814 41 H 11.131783 9.360253 12.045738 10.422739 11.726784 42 H 9.237768 8.468663 10.358257 9.676425 10.560771 43 H 2.933860 4.309153 4.265563 5.311130 5.296180 44 H 9.732512 8.151792 10.447829 8.987473 10.109514 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876588 2.151519 3.401148 47 H 2.150552 3.877055 1.085306 3.410450 2.157956 48 H 3.876604 2.151005 3.410564 1.085385 2.157104 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254317 3.315311 0.000000 34 H 9.860562 2.586413 1.779276 0.000000 35 H 8.209486 3.061821 4.262400 4.716026 0.000000 36 H 9.948450 2.505692 4.735634 4.530747 1.776280 37 H 9.061018 2.487798 4.900107 4.856848 1.774644 38 H 8.573007 4.032778 2.551117 3.470922 3.471070 39 H 10.371392 4.285235 4.506255 4.628187 3.475860 40 H 13.875751 4.519556 6.127139 4.669930 6.483465 41 H 12.857397 5.783725 6.574139 6.173507 5.530226 42 H 11.839562 4.719937 3.649175 2.548087 6.703203 43 H 6.631090 5.175624 4.582819 5.225085 5.926550 44 H 11.093460 6.855925 4.776515 5.183204 7.044360 45 H 4.584414 6.847277 5.922259 7.009758 6.633285 46 H 4.601480 5.550367 4.326332 5.843820 3.811773 47 H 2.671110 8.960848 7.679332 9.041086 8.128092 48 H 2.673002 8.033469 6.550651 8.193958 6.060835 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968041 4.812840 0.000000 39 H 3.090802 4.641436 2.413445 0.000000 40 H 5.004391 6.210146 6.009137 4.953679 0.000000 41 H 4.483354 6.254674 4.749601 2.504938 4.301251 42 H 6.199545 7.013005 4.499671 5.237233 4.204110 43 H 6.850910 5.680141 6.555626 8.257516 9.355004 44 H 7.085542 8.241593 3.658948 4.495533 6.698034 45 H 7.966150 6.713273 7.401884 9.220411 11.195450 46 H 5.504479 4.984658 4.192095 5.839709 9.393575 47 H 9.695154 8.521310 8.735853 10.632251 13.276069 48 H 7.813706 7.251153 6.270357 7.896645 11.817912 41 42 43 44 45 41 H 0.000000 42 H 6.003696 0.000000 43 H 10.426752 7.554456 0.000000 44 H 5.441007 4.163721 9.271369 0.000000 45 H 11.588569 9.308044 2.291566 10.231720 0.000000 46 H 8.329004 7.866827 4.771077 7.348436 4.296628 47 H 13.103847 11.201893 4.726095 11.404333 2.462559 48 H 10.348268 10.060826 6.330364 8.927334 4.962018 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303947 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864654 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3644644377 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3101205786 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3173. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3222 496. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3173. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1332 231. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000205 -0.000000370 -0.000000533 2 9 0.000000273 -0.000000277 0.000000298 3 9 -0.000000232 0.000000906 0.000000915 4 8 -0.000000056 0.000000430 0.000000300 5 7 0.000000247 0.000000036 0.000001029 6 7 -0.000000035 0.000000075 -0.000000612 7 7 0.000000037 0.000000109 0.000000793 8 7 0.000000112 -0.000000384 0.000001606 9 7 -0.000000137 -0.000000100 -0.000001122 10 6 -0.000000063 0.000000123 0.000000078 11 6 -0.000000124 -0.000000039 -0.000000245 12 6 0.000000215 -0.000000323 0.000000493 13 6 -0.000000142 0.000000325 0.000000365 14 6 -0.000000304 0.000000305 -0.000000647 15 6 0.000000100 -0.000000721 -0.000000477 16 6 0.000000080 0.000000172 0.000000391 17 6 -0.000000306 0.000000712 0.000000551 18 6 0.000000057 -0.000000345 -0.000000719 19 6 0.000000016 0.000000290 0.000000694 20 6 -0.000000235 0.000000961 0.000000691 21 6 0.000000300 -0.000000013 0.000001406 22 6 0.000000375 -0.000001254 -0.000000752 23 6 -0.000000403 0.000000706 0.000000594 24 6 0.000000044 -0.000000378 -0.000000776 25 6 0.000000609 0.000000576 0.000001644 26 6 0.000000193 -0.000000753 -0.000000981 27 6 -0.000000026 -0.000000033 -0.000000711 28 6 0.000000228 -0.000000480 -0.000001406 29 6 0.000000124 0.000000011 -0.000000616 30 6 -0.000000012 -0.000000235 -0.000001018 31 6 -0.000000650 -0.000000385 -0.000000768 32 1 0.000000018 -0.000000163 -0.000000329 33 1 0.000000330 -0.000000352 0.000000368 34 1 0.000000404 -0.000000447 0.000000407 35 1 -0.000000424 0.000000460 -0.000000578 36 1 -0.000000386 0.000000505 -0.000000468 37 1 -0.000000336 0.000000190 -0.000000903 38 1 -0.000000112 0.000000437 0.000000542 39 1 -0.000000464 0.000000878 0.000000478 40 1 0.000000031 0.000000140 0.000000621 41 1 -0.000000528 0.000001252 0.000000782 42 1 0.000000586 -0.000000383 0.000001133 43 1 0.000000457 -0.000001230 -0.000000816 44 1 0.000000136 0.000000542 0.000001679 45 1 0.000000281 -0.000001017 -0.000001107 46 1 -0.000000252 0.000000148 -0.000000469 47 1 0.000000114 -0.000000874 -0.000001273 48 1 -0.000000347 0.000000265 -0.000000534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001679 RMS 0.000000601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000524 RMS 0.000000074 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= -3.82D-11 DEPred=-1.03D-11 R= 3.71D+00 Trust test= 3.71D+00 RLast= 7.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-9.07384251D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664431D-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 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 -0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 -0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59495 0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 -0.00000 0.00000 -0.00000 -0.00000 1.86151 A3 2.09060 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A4 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 -0.00000 0.00000 -0.00000 -0.00000 2.26832 A6 1.95702 -0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 -0.00000 0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 -0.00000 0.00000 -0.00000 -0.00000 1.90030 A11 1.93689 0.00000 0.00000 0.00000 0.00000 1.93689 A12 1.92264 -0.00000 0.00000 -0.00000 -0.00000 1.92264 A13 1.90726 -0.00000 0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.94453 -0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 -0.00000 0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 0.00000 0.00000 -0.00000 -0.00000 1.92505 A19 1.91038 -0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88470 0.00000 0.00000 0.00000 0.00000 1.88471 A21 1.91835 -0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A23 1.88349 0.00000 0.00000 0.00000 0.00000 1.88349 A24 1.89623 0.00000 0.00000 -0.00000 -0.00000 1.89623 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90749 -0.00000 0.00000 -0.00000 -0.00000 1.90749 A27 2.14424 -0.00000 0.00000 -0.00000 -0.00000 2.14424 A28 2.10457 0.00000 0.00000 0.00000 0.00000 2.10457 A29 2.03435 -0.00000 0.00000 -0.00000 -0.00000 2.03435 A30 1.91942 0.00000 0.00000 0.00000 0.00000 1.91942 A31 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A32 1.92369 -0.00000 0.00000 -0.00000 -0.00000 1.92369 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A38 2.17768 -0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04553 0.00000 0.00000 0.00000 0.00000 2.04553 A41 2.15577 0.00000 0.00000 0.00000 0.00000 2.15578 A42 2.13191 0.00000 0.00000 0.00000 0.00000 2.13192 A43 2.05488 0.00000 0.00000 0.00000 0.00000 2.05488 A44 2.09637 -0.00000 0.00000 -0.00000 -0.00000 2.09637 A45 2.00160 -0.00000 0.00000 -0.00000 -0.00000 2.00160 A46 2.07282 0.00000 0.00000 -0.00000 -0.00000 2.07282 A47 2.20865 -0.00000 0.00000 0.00000 0.00000 2.20865 A48 2.04913 -0.00000 0.00000 0.00000 0.00000 2.04913 A49 2.11211 0.00000 0.00000 0.00000 0.00000 2.11211 A50 2.12194 -0.00000 0.00000 -0.00000 -0.00000 2.12194 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12322 -0.00000 0.00000 -0.00000 -0.00000 2.12322 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 1.92807 -0.00000 0.00000 -0.00000 -0.00000 1.92807 A55 2.14073 -0.00000 0.00000 -0.00000 -0.00000 2.14072 A56 2.21437 0.00000 0.00000 0.00000 0.00000 2.21437 A57 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A58 2.11025 -0.00000 0.00000 -0.00000 -0.00000 2.11025 A59 2.25088 0.00000 0.00000 0.00000 0.00000 2.25088 A60 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08615 0.00000 0.00000 0.00000 0.00000 2.08615 A62 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A63 2.12607 0.00000 0.00000 0.00000 0.00000 2.12607 A64 2.08080 0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.07631 -0.00000 0.00000 -0.00000 -0.00000 2.07631 A66 2.00532 -0.00000 0.00000 0.00000 0.00000 2.00532 A67 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A68 2.15574 0.00000 0.00000 0.00000 0.00000 2.15574 A69 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09860 0.00000 0.00000 0.00000 0.00000 2.09860 A71 2.07653 0.00000 0.00000 -0.00000 -0.00000 2.07653 A72 2.10719 -0.00000 0.00000 0.00000 0.00000 2.10719 A73 2.07171 -0.00000 0.00000 -0.00000 -0.00000 2.07171 A74 2.10427 0.00000 0.00000 0.00000 0.00000 2.10427 A75 2.09013 0.00000 0.00000 0.00000 0.00000 2.09013 A76 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A77 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A78 2.09068 0.00000 0.00000 -0.00000 -0.00000 2.09068 A79 2.10278 -0.00000 0.00000 0.00000 0.00000 2.10278 A80 2.08972 0.00000 0.00000 -0.00000 -0.00000 2.08972 A81 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A82 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A83 2.09586 -0.00000 0.00000 0.00000 0.00000 2.09586 A84 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 A85 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D1 0.00526 -0.00000 0.00000 -0.00001 -0.00001 0.00525 D2 -3.12107 -0.00000 0.00000 -0.00000 -0.00000 -3.12107 D3 -0.00478 0.00000 0.00000 0.00001 0.00001 -0.00477 D4 3.12494 0.00000 0.00000 0.00001 0.00001 3.12494 D5 -2.84355 0.00000 0.00000 0.00000 0.00000 -2.84355 D6 -0.75946 -0.00000 0.00000 -0.00000 -0.00000 -0.75946 D7 1.35325 -0.00000 0.00000 -0.00000 -0.00000 1.35325 D8 3.00372 0.00000 0.00000 -0.00001 -0.00001 3.00371 D9 0.01494 0.00000 0.00000 0.00000 0.00000 0.01494 D10 -1.01660 -0.00000 0.00000 -0.00000 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3.13304 D120 -0.00560 0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.724474D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748931 -1.664384 2.622769 2 9 0 -3.555852 -0.969131 1.768336 3 9 0 -6.961811 -0.892986 -1.449287 4 8 0 -0.770953 0.251598 -1.224663 5 7 0 -2.109164 1.983783 0.749147 6 7 0 1.548944 -1.080071 0.259549 7 7 0 -1.832921 2.689719 -0.368489 8 7 0 -3.694820 3.487527 0.625652 9 7 0 8.590535 0.979986 -1.725808 10 6 0 -1.492860 -0.226081 -0.115077 11 6 0 -0.877928 -1.596626 0.293741 12 6 0 -1.355128 0.789131 1.047530 13 6 0 -2.971501 -0.419447 -0.464914 14 6 0 -0.803466 -2.546278 -0.903098 15 6 0 0.481907 -1.425983 0.908978 16 6 0 -3.932427 -0.776906 0.480844 17 6 0 -3.422347 -0.231625 -1.772449 18 6 0 2.645810 -0.977205 1.082636 19 6 0 -5.275402 -0.941796 0.182407 20 6 0 -4.759811 -0.387370 -2.124196 21 6 0 -3.227289 2.461605 1.316812 22 6 0 2.399120 -1.256205 2.404361 23 6 0 -5.667103 -0.739844 -1.134731 24 6 0 3.931035 -0.573822 0.499593 25 6 0 -2.812049 3.580254 -0.395608 26 6 0 5.129828 -0.655461 1.223758 27 6 0 3.964128 -0.089739 -0.816946 28 6 0 6.329467 -0.255665 0.656733 29 6 0 5.158992 0.311277 -1.394566 30 6 0 6.349584 0.232041 -0.658457 31 6 0 7.584885 0.644214 -1.247514 32 1 0 -1.542632 -2.019848 1.054483 33 1 0 -0.300451 1.052196 1.158489 34 1 0 -1.726033 0.385126 1.988281 35 1 0 -0.126061 -2.143093 -1.657139 36 1 0 -1.792345 -2.676701 -1.350654 37 1 0 -0.432890 -3.524753 -0.586515 38 1 0 -0.969627 1.204767 -1.298562 39 1 0 -2.689633 0.037795 -2.525143 40 1 0 -5.988798 -1.215299 0.951091 41 1 0 -5.101276 -0.239682 -3.142957 42 1 0 -3.649763 2.040197 2.217962 43 1 0 3.081134 -1.233111 3.242841 44 1 0 -2.880765 4.322623 -1.178470 45 1 0 5.131362 -1.047004 2.236285 46 1 0 3.035150 -0.032120 -1.374382 47 1 0 7.254501 -0.322858 1.220368 48 1 0 5.179387 0.688073 -2.412244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443489 0.000000 3 F 8.753984 4.686091 0.000000 4 O 4.558921 4.266601 6.299782 0.000000 5 N 4.998829 3.442580 6.054510 2.947405 0.000000 6 N 2.562469 5.324255 8.682630 3.059109 4.796735 7 N 5.879779 4.574025 6.348969 2.793787 1.350469 8 N 7.090669 4.602917 5.845297 4.737500 2.188791 9 N 9.348452 12.788386 15.667161 9.403146 11.027989 10 C 3.819705 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120810 6.367644 2.394353 3.813485 12 C 3.595578 2.907616 6.363843 2.406878 1.443882 13 C 4.992521 2.372978 4.137125 2.422794 2.827204 14 C 3.952140 4.147238 6.399759 2.816482 4.995620 15 C 1.750776 4.153397 7.826522 2.989374 4.285522 16 C 5.224038 1.355136 3.593890 3.736508 3.319289 17 C 6.226580 3.619240 3.615195 2.750175 3.604293 18 C 2.538183 6.239460 9.936001 4.302075 5.611456 19 C 6.539885 2.339395 2.347080 4.867658 4.348019 20 C 7.383135 4.115794 2.357955 4.138650 4.572132 21 C 5.877042 3.475885 5.731600 4.168550 1.341924 22 C 1.713894 5.995717 10.129637 5.049024 5.793261 23 C 7.492602 3.596909 1.341143 4.996332 4.860666 24 C 3.977812 7.603910 11.070415 5.075733 6.564116 25 C 7.021211 5.092426 6.191981 3.991661 2.086440 26 C 4.708228 8.708386 12.385852 6.452654 7.719706 27 C 4.964739 8.000445 10.973660 4.764844 6.605832 28 C 6.082119 9.973176 13.472177 7.362943 8.731217 29 C 6.284174 9.359054 12.180604 5.932679 7.760082 30 C 6.762409 10.268875 13.382239 7.143040 8.752163 31 C 8.187733 11.653937 14.629082 8.365088 9.987776 32 H 2.799489 2.380472 6.075046 3.308996 4.055028 33 H 3.259620 3.880118 7.413363 2.557683 2.075297 34 H 3.275441 2.287056 6.392481 3.354552 2.058628 35 H 4.394586 4.987537 6.952226 2.517433 5.172428 36 H 4.823999 3.969113 5.469438 3.103877 5.121490 37 H 3.893222 4.672196 7.092064 3.844781 5.910825 38 H 5.153863 4.562921 6.350555 0.976454 2.469518 39 H 6.420447 4.494241 4.502813 2.327723 3.852894 40 H 6.956521 2.578316 2.610068 5.840513 5.032541 41 H 8.336564 5.200119 2.599406 4.761608 5.389342 42 H 5.765093 3.044181 5.746472 4.830972 2.129329 43 H 2.451459 6.803927 11.090198 6.082888 6.595916 44 H 7.966704 6.094430 6.628036 4.585487 3.127499 45 H 4.442548 8.700157 12.643259 6.964327 7.988896 46 H 4.885519 7.361791 10.034237 3.819598 5.919223 47 H 6.788878 10.843509 14.476037 8.409286 9.655095 48 H 7.107345 9.824865 12.281519 6.083371 8.049610 6 7 8 9 10 6 N 0.000000 7 N 5.103211 0.000000 8 N 6.963767 2.256432 0.000000 9 N 7.600623 10.649597 12.757236 0.000000 10 C 3.181544 2.946481 4.380433 10.282213 0.000000 11 C 2.481472 4.441094 5.821826 10.018447 1.556813 12 C 3.542382 2.417774 3.596315 10.326860 1.549607 13 C 4.625548 3.312488 4.120312 11.714475 1.531716 14 C 3.005885 5.362952 6.863222 10.067703 2.545497 15 C 1.296140 4.891764 6.455068 8.858929 2.527481 16 C 5.494207 4.140868 4.273502 12.836687 2.570995 17 C 5.437151 3.609935 4.433647 12.073918 2.543586 18 C 1.375198 5.967506 7.768286 6.859861 4.373477 19 C 6.826182 5.034090 4.723728 14.127941 3.861135 20 C 6.779562 4.595396 4.869363 13.426097 3.838689 21 C 6.039344 2.199214 1.322424 12.292830 3.504598 22 C 2.313879 6.416321 7.924828 7.771259 4.749340 23 C 7.357385 5.200960 4.985932 14.373149 4.327580 24 C 2.447093 6.680378 8.640840 5.392371 5.469679 25 C 6.416084 1.323813 1.353091 11.770716 4.038211 26 C 3.732656 7.887037 9.767114 4.832299 6.770292 27 C 2.823599 6.444554 8.575396 4.834664 5.503629 28 C 4.867320 8.737903 10.700411 3.509381 7.860367 29 C 4.207659 7.456317 9.620803 3.511749 6.795071 30 C 5.060684 8.548546 10.636596 2.592396 7.874584 31 C 6.455771 9.677388 11.782399 1.163117 9.189411 32 H 3.327603 4.928401 5.928490 10.927492 2.141949 33 H 2.962249 2.713229 4.211472 9.347406 2.162823 34 H 3.982561 3.298021 3.918900 10.980887 2.202739 35 H 2.758506 5.284890 7.046351 9.259449 2.814432 36 H 4.038093 5.455710 6.747067 11.014367 2.760775 37 H 3.258828 6.373954 7.828257 10.149525 3.496716 38 H 3.740507 1.953304 4.042311 9.572343 1.929180 39 H 5.193233 3.523892 4.778971 11.347636 2.703759 40 H 7.570606 5.853356 5.242596 14.984725 4.725327 41 H 7.517229 5.192419 5.483851 13.818885 4.710510 42 H 6.371656 3.226844 2.152265 12.903575 3.902731 43 H 3.357239 7.251085 8.663005 7.742013 5.762911 44 H 7.132975 2.102480 2.148239 11.960916 4.873171 45 H 4.091735 8.321610 10.052742 5.636731 7.076945 46 H 2.444737 5.667304 7.853697 5.657752 4.703865 47 H 5.835232 9.704707 11.608634 3.487455 8.849244 48 H 4.841997 7.573373 9.788632 3.491752 7.115584 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881080 3.850548 2.488145 0.000000 16 C 3.168108 3.068562 1.394853 3.851801 4.482292 17 C 3.550555 3.642474 1.395775 3.601657 4.884644 18 C 3.663710 4.373635 5.853220 4.278158 2.216762 19 C 4.447356 4.371852 2.449456 4.873489 5.823139 20 C 4.730510 4.799568 2.439733 4.669543 6.144466 21 C 4.799521 2.524810 3.397122 5.990143 5.388673 22 C 3.912754 4.485395 6.146256 4.781226 2.437354 23 C 5.070583 5.068842 2.795994 5.193441 6.515970 24 C 4.920836 5.486474 6.971305 5.317295 3.576347 25 C 5.569211 3.463471 4.003478 6.467330 6.133066 26 C 6.151736 6.646244 8.278819 6.580477 4.721860 27 C 5.191324 5.704663 6.952380 5.363950 4.109772 28 C 7.340060 7.765136 9.369787 7.652366 5.968855 29 C 6.552471 6.973230 8.216028 6.630088 5.495408 30 C 7.515826 7.910963 9.345829 7.677567 6.295675 31 C 8.889096 9.231038 10.638661 8.981218 7.706391 32 H 1.095297 2.815238 2.628976 2.157688 2.114854 33 H 2.845615 1.092639 3.454805 4.177581 2.610691 34 H 2.741914 1.088946 2.866478 4.219518 3.052869 35 H 2.160986 4.174180 3.533961 1.090877 2.732916 36 H 2.169506 4.237268 2.696320 1.093251 3.441287 37 H 2.165775 4.704276 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709343 3.775492 3.728408 39 H 3.728232 3.887081 2.129099 3.586934 4.898418 40 H 5.167060 5.049548 3.426738 5.665438 6.474271 41 H 5.611494 5.714216 3.426394 5.367358 6.999816 42 H 4.961066 2.863638 3.702392 6.235236 5.549643 43 H 4.950101 5.346894 7.144500 5.831237 3.498585 44 H 6.419990 4.446145 4.796314 7.181421 6.979360 45 H 6.339332 6.845370 8.564268 6.879370 4.850031 46 H 4.532382 5.080812 6.087446 4.612816 3.698058 47 H 8.283570 8.682864 10.364392 8.624589 6.868907 48 H 7.016642 7.394602 8.453145 6.966569 6.129116 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608742 6.747587 0.000000 19 C 1.385581 2.785608 7.972281 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418189 4.103056 6.809812 4.130953 4.722903 22 C 6.634615 7.237747 1.373191 7.995887 8.515455 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866106 7.703992 1.467808 9.219245 9.080189 25 C 4.583477 4.098606 7.262497 5.181808 4.745928 26 C 9.093467 9.071747 2.508741 10.461128 10.444406 27 C 8.031939 7.449372 2.476685 9.332396 8.826358 28 C 10.276629 10.049845 3.777743 11.634807 11.433415 29 C 9.346400 8.606795 3.756700 10.627022 9.970111 30 C 10.394024 9.846146 4.267507 11.714318 11.222776 31 C 11.732658 11.054492 5.696758 13.036374 12.418705 32 H 2.754103 3.837006 4.316358 3.981995 4.808245 33 H 4.122629 4.470440 3.578362 5.447832 5.721386 34 H 2.913908 4.171445 4.667885 4.197609 5.168464 35 H 4.574479 3.812153 4.068038 5.598460 4.977182 36 H 3.397581 2.968707 5.339139 4.182327 3.826912 37 H 4.575661 4.603041 4.330642 5.541915 5.561463 38 H 3.983905 2.881601 4.847936 5.033954 4.193097 39 H 3.353242 1.084438 6.520218 3.869964 2.151083 40 H 2.154526 3.869361 8.638892 1.083796 3.413687 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321678 4.597419 7.073041 3.959604 5.097020 43 H 7.551608 8.273534 2.218441 8.904089 9.539432 44 H 5.464844 4.624640 7.983972 5.941412 5.158415 45 H 9.236168 9.481600 2.741122 10.608026 10.829783 46 H 7.248703 6.472830 2.661148 8.503903 7.838994 47 H 11.220536 11.088750 4.656949 12.588047 12.471326 48 H 9.671674 8.674388 4.626699 10.894553 10.001360 21 22 23 24 25 21 C 0.000000 22 C 6.830910 0.000000 23 C 4.712965 8.823591 0.000000 24 C 7.818136 2.537824 9.737702 0.000000 25 C 2.087147 7.641168 5.230763 7.970377 0.000000 26 C 8.919986 3.035043 11.051847 1.402920 9.145329 27 C 7.923305 3.766525 9.658377 1.403105 7.717704 28 C 9.957451 4.416211 12.139253 2.424540 9.969404 29 C 9.072220 4.950327 10.880106 2.424689 8.673040 30 C 10.029413 5.215544 12.065329 2.799978 9.757825 31 C 11.259741 6.621173 13.324546 4.229256 10.837080 32 H 4.794820 4.235886 4.841728 5.688578 5.922442 33 H 3.252365 3.764119 6.105017 4.580780 3.887727 34 H 2.648849 4.459145 5.152747 5.927748 4.131731 35 H 6.298034 4.864040 5.739788 4.855320 6.446914 36 H 5.964615 5.803992 4.337256 6.372016 6.411038 37 H 6.875157 4.702332 5.954262 5.378798 7.495196 38 H 3.676528 5.578214 5.086712 5.514818 3.138915 39 H 4.574336 7.202072 3.376877 7.304543 4.135084 40 H 4.612950 8.512980 2.163377 9.950800 5.907847 41 H 5.540607 9.384135 2.145529 9.744869 5.232628 42 H 1.080805 6.891298 4.799879 8.200876 3.147107 43 H 7.560205 1.081076 9.794800 2.946592 8.434240 44 H 3.132077 8.475682 5.778769 8.555214 1.081067 45 H 9.111685 2.745390 11.316579 2.163512 9.562226 46 H 7.258052 4.022663 8.734272 2.146586 6.942405 47 H 10.845757 5.084064 13.141090 3.409975 10.917010 48 H 9.366081 5.891501 11.014415 3.410213 8.734677 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812630 6.127966 8.077159 7.506247 8.384047 33 H 5.692827 4.836631 6.776288 6.072278 6.942399 34 H 6.976400 6.361818 8.189916 7.671550 8.499662 35 H 6.175516 4.653154 7.112681 5.833067 6.969406 36 H 7.656989 6.333577 8.709469 7.566441 8.673576 37 H 6.515655 5.584460 7.613283 6.829145 7.753750 38 H 6.857543 5.123440 7.696285 6.194151 7.411260 39 H 8.699358 6.870716 9.568418 7.934350 9.231993 40 H 11.136050 10.171213 12.359094 11.493727 12.526815 41 H 11.131782 9.360255 12.045738 10.422741 11.726784 42 H 9.237761 8.468685 10.358255 9.676449 10.560783 43 H 2.933858 4.309159 4.265563 5.311137 5.296184 44 H 9.732504 8.151822 10.447826 8.987507 10.109531 45 H 1.085595 3.406025 2.134633 3.876695 3.391098 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254321 3.315311 0.000000 34 H 9.860562 2.586410 1.779276 0.000000 35 H 8.209480 3.061822 4.262399 4.716025 0.000000 36 H 9.948444 2.505693 4.735633 4.530748 1.776280 37 H 9.061011 2.487798 4.900106 4.856845 1.774644 38 H 8.573009 4.032777 2.551112 3.470922 3.471073 39 H 10.371393 4.285233 4.506257 4.628192 3.475860 40 H 13.875752 4.519555 6.127139 4.669934 6.483467 41 H 12.857397 5.783722 6.574140 6.173513 5.530226 42 H 11.839577 4.719920 3.649180 2.548087 6.703192 43 H 6.631094 5.175623 4.582823 5.225080 5.926548 44 H 11.093479 6.855918 4.776515 5.183204 7.044360 45 H 4.584413 6.847283 5.922236 7.009734 6.633300 46 H 4.601479 5.550363 4.326362 5.843840 3.811747 47 H 2.671109 8.960851 7.679317 9.041069 8.128100 48 H 2.673001 8.033466 6.550675 8.193975 6.060815 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968044 4.812842 0.000000 39 H 3.090800 4.641434 2.413451 0.000000 40 H 5.004393 6.210146 6.009137 4.953679 0.000000 41 H 4.483352 6.254672 4.749606 2.504937 4.301250 42 H 6.199528 7.012989 4.499667 5.237223 4.204081 43 H 6.850908 5.680137 6.555627 8.257517 9.355004 44 H 7.085538 8.241590 3.658948 4.495533 6.698021 45 H 7.966164 6.713296 7.401870 9.220409 11.195446 46 H 5.504459 4.984628 4.192120 5.839715 9.393581 47 H 9.695162 8.521323 8.735842 10.632250 13.276066 48 H 7.813688 7.251127 6.270377 7.896650 11.817919 41 42 43 44 45 41 H 0.000000 42 H 6.003681 0.000000 43 H 10.426752 7.554461 0.000000 44 H 5.441003 4.163721 9.271376 0.000000 45 H 11.588568 9.308023 2.291556 10.231697 0.000000 46 H 8.329008 7.866860 4.771084 7.348484 4.296628 47 H 13.103846 11.201883 4.726093 11.404321 2.462558 48 H 10.348271 10.060861 6.330371 8.927385 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864663 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3652843892 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3109404433 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1536. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3617 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1121. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2261 83. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000483 -0.000001492 -0.000000692 2 9 0.000000185 -0.000000269 0.000000401 3 9 -0.000000290 0.000000901 0.000000873 4 8 -0.000000355 0.000000338 0.000000117 5 7 0.000000276 -0.000000178 0.000000821 6 7 0.000000039 -0.000000589 -0.000000500 7 7 0.000000341 0.000000477 0.000001499 8 7 0.000000699 0.000000658 0.000001815 9 7 -0.000000175 -0.000000122 -0.000001101 10 6 0.000000038 0.000000129 0.000000344 11 6 0.000000008 -0.000000003 -0.000000377 12 6 0.000000254 -0.000000099 0.000000420 13 6 0.000000064 0.000000365 0.000000312 14 6 -0.000000311 0.000000299 -0.000000527 15 6 -0.000000032 0.000000279 -0.000000400 16 6 -0.000000071 0.000000068 0.000000462 17 6 -0.000000294 0.000000770 0.000000432 18 6 0.000000188 -0.000000734 -0.000000684 19 6 -0.000000118 0.000000333 0.000000469 20 6 -0.000000508 0.000000899 0.000000695 21 6 0.000000433 -0.000000368 0.000000991 22 6 0.000000223 -0.000000344 -0.000000693 23 6 -0.000000049 0.000000739 0.000000821 24 6 0.000000087 -0.000000525 -0.000000790 25 6 -0.000000302 -0.000000190 0.000001177 26 6 0.000000160 -0.000000695 -0.000001036 27 6 -0.000000203 -0.000000077 -0.000000616 28 6 -0.000000019 -0.000000769 -0.000000924 29 6 -0.000000328 0.000000042 -0.000000750 30 6 -0.000000011 -0.000000264 -0.000000945 31 6 -0.000000043 -0.000000140 -0.000001088 32 1 0.000000062 -0.000000277 -0.000000305 33 1 0.000000204 -0.000000299 0.000000369 34 1 0.000000313 -0.000000474 0.000000410 35 1 -0.000000395 0.000000492 -0.000000581 36 1 -0.000000418 0.000000509 -0.000000460 37 1 -0.000000335 0.000000186 -0.000000955 38 1 -0.000000117 0.000000428 0.000000483 39 1 -0.000000313 0.000000936 0.000000449 40 1 0.000000137 0.000000142 0.000000646 41 1 -0.000000494 0.000001258 0.000000773 42 1 0.000000442 -0.000000402 0.000001255 43 1 0.000000432 -0.000001087 -0.000000857 44 1 0.000000119 0.000000537 0.000001778 45 1 0.000000311 -0.000001030 -0.000001130 46 1 -0.000000184 0.000000190 -0.000000494 47 1 0.000000209 -0.000000898 -0.000001234 48 1 -0.000000343 0.000000352 -0.000000673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001815 RMS 0.000000607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000373 RMS 0.000000083 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= 6.55D-11 DEPred=-1.72D-11 R=-3.80D+00 Trust test=-3.80D+00 RLast= 7.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.71450352D-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= 2.19664420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 -0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 -0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 -0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 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=-3.246455D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748937 -1.664404 2.622771 2 9 0 -3.555855 -0.969128 1.768341 3 9 0 -6.961813 -0.892986 -1.449282 4 8 0 -0.770956 0.251583 -1.224668 5 7 0 -2.109158 1.983785 0.749133 6 7 0 1.548944 -1.080081 0.259551 7 7 0 -1.832912 2.689713 -0.368508 8 7 0 -3.694796 3.487550 0.625640 9 7 0 8.590525 0.980017 -1.725799 10 6 0 -1.492861 -0.226088 -0.115077 11 6 0 -0.877929 -1.596632 0.293747 12 6 0 -1.355129 0.789131 1.047524 13 6 0 -2.971502 -0.419453 -0.464912 14 6 0 -0.803470 -2.546288 -0.903089 15 6 0 0.481907 -1.425988 0.908982 16 6 0 -3.932429 -0.776907 0.480848 17 6 0 -3.422348 -0.231634 -1.772447 18 6 0 2.645810 -0.977212 1.082637 19 6 0 -5.275404 -0.941794 0.182411 20 6 0 -4.759812 -0.387378 -2.124193 21 6 0 -3.227274 2.461623 1.316801 22 6 0 2.399120 -1.256206 2.404363 23 6 0 -5.667105 -0.739847 -1.134727 24 6 0 3.931033 -0.573825 0.499593 25 6 0 -2.812035 3.580255 -0.395630 26 6 0 5.129832 -0.655498 1.223746 27 6 0 3.964119 -0.089703 -0.816931 28 6 0 6.329469 -0.255694 0.656722 29 6 0 5.158980 0.311323 -1.394548 30 6 0 6.349578 0.232055 -0.658452 31 6 0 7.584877 0.644237 -1.247507 32 1 0 -1.542633 -2.019851 1.054491 33 1 0 -0.300451 1.052194 1.158485 34 1 0 -1.726038 0.385133 1.988276 35 1 0 -0.126066 -2.143106 -1.657132 36 1 0 -1.792349 -2.676711 -1.350644 37 1 0 -0.432895 -3.524762 -0.586504 38 1 0 -0.969628 1.204752 -1.298572 39 1 0 -2.689633 0.037781 -2.525142 40 1 0 -5.988800 -1.215294 0.951097 41 1 0 -5.101278 -0.239692 -3.142955 42 1 0 -3.649748 2.040227 2.217956 43 1 0 3.081135 -1.233104 3.242843 44 1 0 -2.880746 4.322621 -1.178496 45 1 0 5.131371 -1.047074 2.236259 46 1 0 3.035136 -0.032059 -1.374358 47 1 0 7.254508 -0.322913 1.220347 48 1 0 5.179369 0.688152 -2.412214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443500 0.000000 3 F 8.753991 4.686091 0.000000 4 O 4.558932 4.266602 6.299778 0.000000 5 N 4.998851 3.442588 6.054511 2.947405 0.000000 6 N 2.562469 5.324258 8.682632 3.059113 4.796736 7 N 5.879798 4.574032 6.348971 2.793785 1.350469 8 N 7.090692 4.602939 5.845323 4.737505 2.188791 9 N 9.348451 12.788382 15.667158 9.403142 11.027967 10 C 3.819715 2.890556 5.668712 1.407305 2.451575 11 C 2.841767 3.120813 6.367646 2.394352 3.813487 12 C 3.595599 2.907619 6.363841 2.406879 1.443882 13 C 4.992529 2.372979 4.137125 2.422792 2.827206 14 C 3.952135 4.147239 6.399760 2.816479 4.995620 15 C 1.750776 4.153401 7.826524 2.989377 4.285525 16 C 5.224047 1.355136 3.593891 3.736507 3.319294 17 C 6.226587 3.619240 3.615195 2.750171 3.604291 18 C 2.538183 6.239463 9.936002 4.302079 5.611458 19 C 6.539893 2.339395 2.347080 4.867655 4.348022 20 C 7.383141 4.115795 2.357955 4.138646 4.572131 21 C 5.877066 3.475904 5.731615 4.168554 1.341924 22 C 1.713894 5.995721 10.129639 5.049027 5.793264 23 C 7.492609 3.596909 1.341144 4.996328 4.860667 24 C 3.977811 7.603912 11.070415 5.075734 6.564111 25 C 7.021233 5.092438 6.191990 3.991661 2.086440 26 C 4.708227 8.708392 12.385853 6.452660 7.719718 27 C 4.964738 8.000439 10.973656 4.764836 6.605800 28 C 6.082118 9.973180 13.472178 7.362948 8.731222 29 C 6.284173 9.359048 12.180599 5.932670 7.760047 30 C 6.762408 10.268874 13.382237 7.143038 8.752147 31 C 8.187732 11.653934 14.629079 8.365085 9.987756 32 H 2.799488 2.380476 6.075049 3.308997 4.055034 33 H 3.259639 3.880119 7.413362 2.557689 2.075297 34 H 3.275467 2.287055 6.392475 3.354553 2.058627 35 H 4.394582 4.987538 6.952226 2.517428 5.172426 36 H 4.823994 3.969113 5.469439 3.103872 5.121490 37 H 3.893212 4.672198 7.092067 3.844778 5.910827 38 H 5.153877 4.562924 6.350551 0.976455 2.469517 39 H 6.420452 4.494241 4.502813 2.327717 3.852889 40 H 6.956528 2.578315 2.610069 5.840511 5.032545 41 H 8.336570 5.200119 2.599406 4.761603 5.389339 42 H 5.765119 3.044206 5.746491 4.830978 2.129330 43 H 2.451461 6.803931 11.090200 6.082890 6.595916 44 H 7.966724 6.094442 6.628046 4.585487 3.127499 45 H 4.442547 8.700168 12.643262 6.964337 7.988925 46 H 4.885518 7.361780 10.034231 3.819581 5.919172 47 H 6.788877 10.843516 14.476038 8.409294 9.655110 48 H 7.107343 9.824854 12.281513 6.083357 8.049560 6 7 8 9 10 6 N 0.000000 7 N 5.103210 0.000000 8 N 6.963769 2.256432 0.000000 9 N 7.600624 10.649570 12.757198 0.000000 10 C 3.181545 2.946482 4.380443 10.282208 0.000000 11 C 2.481472 4.441095 5.821838 10.018449 1.556814 12 C 3.542385 2.417774 3.596316 10.326848 1.549607 13 C 4.625549 3.312491 4.120331 11.714471 1.531715 14 C 3.005885 5.362950 6.863234 10.067712 2.545496 15 C 1.296140 4.891765 6.455074 8.858929 2.527482 16 C 5.494209 4.140873 4.273526 12.836684 2.570995 17 C 5.437152 3.609934 4.433664 12.073914 2.543585 18 C 1.375197 5.967505 7.768284 6.859861 4.373478 19 C 6.826184 5.034094 4.723755 14.127937 3.861135 20 C 6.779563 4.595396 4.869384 13.426094 3.838688 21 C 6.039346 2.199213 1.322424 12.292801 3.504605 22 C 2.313879 6.416323 7.924828 7.771256 4.749341 23 C 7.357386 5.200962 4.985958 14.373146 4.327579 24 C 2.447093 6.680370 8.640829 5.392371 5.469677 25 C 6.416083 1.323813 1.353091 11.770682 4.038214 26 C 3.732653 7.887047 9.767120 4.832300 6.770296 27 C 2.823603 6.444517 8.575355 4.834664 5.503620 28 C 4.867318 8.737905 10.700408 3.509382 7.860369 29 C 4.207662 7.456277 9.620755 3.511749 6.795061 30 C 5.060684 8.548526 10.636569 2.592397 7.874580 31 C 6.455772 9.677364 11.782365 1.163117 9.189407 32 H 3.327603 4.928406 5.928506 10.927493 2.141950 33 H 2.962252 2.713230 4.211468 9.347393 2.162824 34 H 3.982568 3.298021 3.918900 10.980880 2.202738 35 H 2.758505 5.284885 7.046358 9.259458 2.814431 36 H 4.038093 5.455708 6.747082 11.014376 2.760774 37 H 3.258827 6.373952 7.828270 10.149538 3.496716 38 H 3.740510 1.953302 4.042313 9.572333 1.929180 39 H 5.193233 3.523887 4.778983 11.347631 2.703757 40 H 7.570607 5.853361 5.242625 14.984721 4.725327 41 H 7.517230 5.192416 5.483870 13.818882 4.710510 42 H 6.371662 3.226844 2.152265 12.903548 3.902741 43 H 3.357239 7.251083 8.663000 7.742008 5.762911 44 H 7.132974 2.102480 2.148238 11.960878 4.873175 45 H 4.091729 8.321637 10.052768 5.636732 7.076953 46 H 2.444745 5.667245 7.853637 5.657752 4.703849 47 H 5.835229 9.704720 11.608642 3.487456 8.849249 48 H 4.842001 7.573314 9.788565 3.491752 7.115570 11 12 13 14 15 11 C 0.000000 12 C 2.547109 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529642 3.903106 3.068516 0.000000 15 C 1.502261 2.881085 3.850549 2.488145 0.000000 16 C 3.168110 3.068562 1.394853 3.851801 4.482294 17 C 3.550555 3.642471 1.395775 3.601657 4.884644 18 C 3.663709 4.373638 5.853221 4.278158 2.216762 19 C 4.447358 4.371851 2.449456 4.873490 5.823141 20 C 4.730512 4.799566 2.439733 4.669543 6.144467 21 C 4.799531 2.524811 3.397135 5.990152 5.388679 22 C 3.912754 4.485399 6.146257 4.781227 2.437355 23 C 5.070584 5.068839 2.795994 5.193442 6.515971 24 C 4.920836 5.486473 6.971305 5.317297 3.576346 25 C 5.569215 3.463472 4.003486 6.467331 6.133069 26 C 6.151733 6.646256 8.278822 6.580469 4.721857 27 C 5.191326 5.704641 6.952373 5.363966 4.109773 28 C 7.340058 7.765142 9.369789 7.652362 5.968853 29 C 6.552473 6.973208 8.216021 6.630104 5.495409 30 C 7.515826 7.910954 9.345826 7.677573 6.295675 31 C 8.889097 9.231027 10.638657 8.981227 7.706391 32 H 1.095297 2.815242 2.628978 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177582 2.610694 34 H 2.741917 1.088946 2.866473 4.219520 3.052877 35 H 2.160986 4.174179 3.533960 1.090877 2.732916 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704279 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709341 3.775489 3.728410 39 H 3.728232 3.887077 2.129099 3.586933 4.898418 40 H 5.167062 5.049547 3.426737 5.665439 6.474273 41 H 5.611495 5.714212 3.426394 5.367359 6.999817 42 H 4.961079 2.863640 3.702408 6.235250 5.549652 43 H 4.950102 5.346896 7.144500 5.831239 3.498585 44 H 6.419994 4.446146 4.796322 7.181423 6.979362 45 H 6.339326 6.845394 8.564274 6.879352 4.850027 46 H 4.532388 5.080776 6.087435 4.612844 3.698061 47 H 8.283567 8.682877 10.364395 8.624580 6.868904 48 H 7.016646 7.394569 8.453134 6.966593 6.129118 16 17 18 19 20 16 C 0.000000 17 C 2.373783 0.000000 18 C 6.608744 6.747587 0.000000 19 C 1.385581 2.785609 7.972283 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418207 4.103066 6.809812 4.130972 4.722915 22 C 6.634618 7.237747 1.373191 7.995890 8.515456 23 C 2.370772 2.388284 8.606835 1.388908 1.387969 24 C 7.866106 7.703991 1.467808 9.219246 9.080188 25 C 4.583488 4.098611 7.262496 5.181819 4.745933 26 C 9.093470 9.071748 2.508740 10.461132 10.444407 27 C 8.031932 7.449366 2.476685 9.332391 8.826353 28 C 10.276631 10.049845 3.777742 11.634809 11.433415 29 C 9.346394 8.606789 3.756700 10.627017 9.970106 30 C 10.394021 9.846143 4.267507 11.714315 11.222774 31 C 11.732655 11.054489 5.696758 13.036372 12.418702 32 H 2.754106 3.837008 4.316357 3.981998 4.808247 33 H 4.122629 4.470439 3.578365 5.447832 5.721385 34 H 2.913904 4.171440 4.667893 4.197604 5.168458 35 H 4.574479 3.812151 4.068038 5.598460 4.977181 36 H 3.397581 2.968706 5.339139 4.182328 3.826913 37 H 4.575662 4.603041 4.330642 5.541917 5.561464 38 H 3.983905 2.881597 4.847940 5.033952 4.193092 39 H 3.353243 1.084438 6.520217 3.869965 2.151084 40 H 2.154525 3.869361 8.638893 1.083796 3.413688 41 H 3.845355 2.167294 8.855334 3.403135 1.084567 42 H 3.321701 4.597432 7.073044 3.959628 5.097035 43 H 7.551609 8.273534 2.218441 8.904091 9.539433 44 H 5.464855 4.624646 7.983970 5.941424 5.158422 45 H 9.236175 9.481602 2.741120 10.608032 10.829785 46 H 7.248692 6.472820 2.661148 8.503894 7.838987 47 H 11.220540 11.088751 4.656948 12.588050 12.471327 48 H 9.671663 8.674379 4.626699 10.894544 10.001352 21 22 23 24 25 21 C 0.000000 22 C 6.830912 0.000000 23 C 4.712980 8.823592 0.000000 24 C 7.818129 2.537823 9.737701 0.000000 25 C 2.087147 7.641169 5.230772 7.970368 0.000000 26 C 8.919996 3.035044 11.051848 1.402920 9.145339 27 C 7.923270 3.766521 9.658372 1.403105 7.717664 28 C 9.957452 4.416210 12.139254 2.424540 9.969405 29 C 9.072181 4.950323 10.880101 2.424688 8.672994 30 C 10.029392 5.215542 12.065327 2.799977 9.757800 31 C 11.259715 6.621171 13.324542 4.229256 10.837050 32 H 4.794835 4.235885 4.841731 5.688578 5.922451 33 H 3.252361 3.764121 6.105015 4.580778 3.887727 34 H 2.648849 4.459154 5.152741 5.927751 4.131731 35 H 6.298040 4.864041 5.739787 4.855323 6.446912 36 H 5.964625 5.803992 4.337257 6.372018 6.411040 37 H 6.875168 4.702333 5.954264 5.378801 7.495199 38 H 3.676529 5.578218 5.086708 5.514818 3.138914 39 H 4.574341 7.202072 3.376877 7.304540 4.135084 40 H 4.612969 8.512982 2.163377 9.950800 5.907859 41 H 5.540616 9.384136 2.145529 9.744868 5.232631 42 H 1.080805 6.891301 4.799898 8.200871 3.147107 43 H 7.560203 1.081076 9.794801 2.946590 8.434237 44 H 3.132076 8.475681 5.778779 8.555203 1.081067 45 H 9.111713 2.745394 11.316582 2.163512 9.562255 46 H 7.258000 4.022658 8.734265 2.146587 6.942342 47 H 10.845769 5.084065 13.141092 3.409975 10.917022 48 H 9.366024 5.891496 11.014407 3.410213 8.734610 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812627 6.127969 8.077156 7.506249 8.384047 33 H 5.692841 4.836605 6.776295 6.072253 6.942389 34 H 6.976415 6.361803 8.189926 7.671534 8.499658 35 H 6.175508 4.653172 7.112677 5.833085 6.969413 36 H 7.656982 6.333592 8.709465 7.566456 8.673582 37 H 6.515643 5.584483 7.613277 6.829169 7.753759 38 H 6.857553 5.123422 7.696291 6.194132 7.411253 39 H 8.699358 6.870709 9.568416 7.934343 9.231989 40 H 11.136053 10.171207 12.359095 11.493721 12.526813 41 H 11.131782 9.360251 12.045737 10.422737 11.726782 42 H 9.237771 8.468654 10.358257 9.676414 10.560764 43 H 2.933861 4.309152 4.265563 5.311129 5.296179 44 H 9.732511 8.151778 10.447825 8.987457 10.109503 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157104 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254309 3.315312 0.000000 34 H 9.860556 2.586415 1.779276 0.000000 35 H 8.209489 3.061821 4.262400 4.716026 0.000000 36 H 9.948452 2.505692 4.735633 4.530747 1.776280 37 H 9.061023 2.487798 4.900107 4.856850 1.774644 38 H 8.573001 4.032779 2.551118 3.470922 3.471068 39 H 10.371388 4.285234 4.506255 4.628187 3.475858 40 H 13.875749 4.519558 6.127139 4.669930 6.483467 41 H 12.857394 5.783725 6.574139 6.173506 5.530225 42 H 11.839553 4.719939 3.649176 2.548088 6.703202 43 H 6.631089 5.175624 4.582821 5.225088 5.926550 44 H 11.093445 6.855926 4.776515 5.183204 7.044357 45 H 4.584414 6.847277 5.922264 7.009763 6.633281 46 H 4.601479 5.550368 4.326319 5.843811 3.811781 47 H 2.671110 8.960847 7.679332 9.041087 8.128091 48 H 2.673002 8.033470 6.550637 8.193949 6.060842 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968040 4.812840 0.000000 39 H 3.090799 4.641433 2.413444 0.000000 40 H 5.004393 6.210148 6.009136 4.953679 0.000000 41 H 4.483353 6.254672 4.749600 2.504938 4.301251 42 H 6.199544 7.013006 4.499670 5.237231 4.204107 43 H 6.850910 5.680141 6.555629 8.257515 9.355006 44 H 7.085541 8.241592 3.658947 4.495534 6.698034 45 H 7.966146 6.713269 7.401888 9.220410 11.195452 46 H 5.504485 4.984669 4.192085 5.839705 9.393572 47 H 9.695153 8.521309 8.735853 10.632249 13.276070 48 H 7.813712 7.251163 6.270347 7.896641 11.817909 41 42 43 44 45 41 H 0.000000 42 H 6.003694 0.000000 43 H 10.426752 7.554461 0.000000 44 H 5.441008 4.163721 9.271371 0.000000 45 H 11.588568 9.308052 2.291569 10.231725 0.000000 46 H 8.329002 7.866814 4.771076 7.348418 4.296628 47 H 13.103846 11.201895 4.726095 11.404332 2.462559 48 H 10.348265 10.060810 6.330362 8.927311 4.962018 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303947 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864652 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3643842215 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3100403758 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= 0.000001 -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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2431. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2431. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 809 242. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000074 0.000000205 -0.000000450 2 9 0.000000301 -0.000000267 0.000000168 3 9 -0.000000259 0.000000903 0.000000904 4 8 0.000000134 0.000000503 0.000000340 5 7 0.000000353 0.000000019 0.000001049 6 7 -0.000000103 0.000000425 -0.000000611 7 7 -0.000000211 -0.000000161 0.000000527 8 7 -0.000000168 -0.000000716 0.000001286 9 7 -0.000000186 -0.000000122 -0.000001098 10 6 -0.000000069 0.000000133 -0.000000022 11 6 -0.000000143 -0.000000062 -0.000000200 12 6 0.000000218 -0.000000392 0.000000542 13 6 -0.000000331 0.000000268 0.000000542 14 6 -0.000000317 0.000000298 -0.000000687 15 6 0.000000161 -0.000001227 -0.000000551 16 6 0.000000116 0.000000192 0.000000381 17 6 -0.000000316 0.000000709 0.000000564 18 6 0.000000033 -0.000000201 -0.000000683 19 6 0.000000141 0.000000288 0.000000771 20 6 -0.000000186 0.000000988 0.000000647 21 6 0.000000393 0.000000152 0.000001593 22 6 0.000000449 -0.000001667 -0.000000820 23 6 -0.000000485 0.000000679 0.000000593 24 6 -0.000000018 -0.000000311 -0.000000777 25 6 0.000000944 0.000001018 0.000001996 26 6 0.000000141 -0.000000791 -0.000000933 27 6 -0.000000054 -0.000000044 -0.000000693 28 6 0.000000261 -0.000000535 -0.000001206 29 6 -0.000000106 -0.000000000 -0.000000743 30 6 -0.000000132 -0.000000279 -0.000000955 31 6 -0.000000229 -0.000000243 -0.000000962 32 1 -0.000000004 -0.000000102 -0.000000329 33 1 0.000000354 -0.000000371 0.000000361 34 1 0.000000429 -0.000000457 0.000000407 35 1 -0.000000431 0.000000448 -0.000000581 36 1 -0.000000376 0.000000494 -0.000000479 37 1 -0.000000335 0.000000185 -0.000000891 38 1 -0.000000106 0.000000413 0.000000578 39 1 -0.000000494 0.000000869 0.000000469 40 1 0.000000006 0.000000137 0.000000611 41 1 -0.000000539 0.000001253 0.000000764 42 1 0.000000604 -0.000000397 0.000001139 43 1 0.000000460 -0.000001288 -0.000000822 44 1 0.000000137 0.000000515 0.000001670 45 1 0.000000284 -0.000001016 -0.000001109 46 1 -0.000000245 0.000000145 -0.000000462 47 1 0.000000165 -0.000000866 -0.000001269 48 1 -0.000000315 0.000000274 -0.000000570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001996 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000548 RMS 0.000000119 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= 1.27D-11 DEPred=-3.25D-11 R=-3.92D-01 Trust test=-3.92D-01 RLast= 9.57D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-3.75458892D-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= 2.19664429D-03 Quartic linear search produced a step of -0.58287. Iteration 1 RMS(Cart)= 0.00001064 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 -0.00000 0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 -0.00000 0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 -0.00000 0.00000 -0.00000 2.53439 R5 2.65942 0.00000 -0.00000 0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 -0.00000 0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 -0.00000 0.00000 2.55202 R8 2.72854 -0.00000 -0.00000 0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 -0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 -0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 -0.00000 0.00000 2.59875 R12 2.50164 -0.00000 -0.00000 0.00000 -0.00000 2.50164 R13 2.49902 -0.00000 -0.00000 0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 -0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 -0.00000 0.00000 2.19797 R16 2.94195 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3.13945 -0.00000 -0.00000 -0.00000 -0.00000 3.13945 D101 -3.12983 -0.00000 -0.00000 0.00000 -0.00000 -3.12983 D102 0.02596 -0.00000 -0.00000 0.00000 -0.00000 0.02596 D103 0.00896 0.00000 -0.00000 0.00000 -0.00000 0.00896 D104 -3.11844 0.00000 -0.00000 0.00000 -0.00000 -3.11844 D105 3.13140 0.00000 0.00000 -0.00000 0.00000 3.13140 D106 -0.00692 0.00000 0.00000 -0.00000 0.00000 -0.00692 D107 -0.00746 0.00000 0.00000 -0.00000 0.00000 -0.00746 D108 3.13740 -0.00000 0.00000 -0.00000 0.00000 3.13740 D109 -0.00434 -0.00000 -0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13922 -0.00000 -0.00000 0.00000 -0.00000 -3.13922 D111 3.12324 -0.00000 0.00000 -0.00000 0.00000 3.12324 D112 -0.01164 0.00000 0.00000 -0.00000 0.00000 -0.01164 D113 0.00137 -0.00000 -0.00000 0.00000 -0.00000 0.00137 D114 -3.13818 -0.00000 -0.00000 0.00000 -0.00000 -3.13818 D115 3.13963 0.00000 -0.00000 0.00000 -0.00000 3.13963 D116 0.00008 0.00000 -0.00000 0.00000 -0.00000 0.00008 D117 -0.00189 0.00000 0.00000 -0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 -0.00000 0.00000 -3.14053 D119 3.13304 -0.00000 0.00000 -0.00000 0.00000 3.13304 D120 -0.00560 0.00000 0.00000 -0.00000 0.00000 -0.00560 D121 0.00336 0.00000 -0.00000 0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 -0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.231245D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664391 2.622770 2 9 0 -3.555853 -0.969130 1.768338 3 9 0 -6.961812 -0.892986 -1.449284 4 8 0 -0.770954 0.251590 -1.224665 5 7 0 -2.109161 1.983784 0.749139 6 7 0 1.548944 -1.080075 0.259550 7 7 0 -1.832917 2.689716 -0.368500 8 7 0 -3.694808 3.487538 0.625645 9 7 0 8.590530 0.980001 -1.725803 10 6 0 -1.492861 -0.226085 -0.115077 11 6 0 -0.877929 -1.596629 0.293744 12 6 0 -1.355128 0.789131 1.047526 13 6 0 -2.971501 -0.419450 -0.464913 14 6 0 -0.803468 -2.546284 -0.903093 15 6 0 0.481907 -1.425985 0.908980 16 6 0 -3.932427 -0.776907 0.480846 17 6 0 -3.422348 -0.231629 -1.772448 18 6 0 2.645810 -0.977208 1.082636 19 6 0 -5.275403 -0.941795 0.182409 20 6 0 -4.759812 -0.387374 -2.124194 21 6 0 -3.227281 2.461614 1.316806 22 6 0 2.399120 -1.256205 2.404362 23 6 0 -5.667104 -0.739846 -1.134729 24 6 0 3.931034 -0.573823 0.499593 25 6 0 -2.812041 3.580255 -0.395620 26 6 0 5.129830 -0.655481 1.223752 27 6 0 3.964123 -0.089719 -0.816937 28 6 0 6.329468 -0.255681 0.656727 29 6 0 5.158986 0.311302 -1.394556 30 6 0 6.349581 0.232048 -0.658454 31 6 0 7.584881 0.644225 -1.247510 32 1 0 -1.542632 -2.019849 1.054487 33 1 0 -0.300450 1.052195 1.158487 34 1 0 -1.726035 0.385129 1.988278 35 1 0 -0.126064 -2.143100 -1.657135 36 1 0 -1.792347 -2.676707 -1.350649 37 1 0 -0.432892 -3.524758 -0.586509 38 1 0 -0.969627 1.204759 -1.298567 39 1 0 -2.689634 0.037789 -2.525143 40 1 0 -5.988798 -1.215297 0.951094 41 1 0 -5.101278 -0.239687 -3.142956 42 1 0 -3.649755 2.040212 2.217958 43 1 0 3.081134 -1.233107 3.242842 44 1 0 -2.880755 4.322622 -1.178484 45 1 0 5.131367 -1.047043 2.236271 46 1 0 3.035142 -0.032085 -1.374368 47 1 0 7.254505 -0.322889 1.220357 48 1 0 5.179378 0.688116 -2.412228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443492 0.000000 3 F 8.753987 4.686091 0.000000 4 O 4.558926 4.266601 6.299780 0.000000 5 N 4.998837 3.442584 6.054511 2.947405 0.000000 6 N 2.562469 5.324255 8.682631 3.059110 4.796734 7 N 5.879787 4.574029 6.348970 2.793786 1.350469 8 N 7.090679 4.602928 5.845309 4.737502 2.188791 9 N 9.348451 12.788383 15.667160 9.403144 11.027978 10 C 3.819709 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367645 2.394352 3.813486 12 C 3.595586 2.907618 6.363842 2.406878 1.443882 13 C 4.992524 2.372978 4.137125 2.422793 2.827205 14 C 3.952138 4.147238 6.399760 2.816481 4.995620 15 C 1.750776 4.153398 7.826522 2.989375 4.285523 16 C 5.224041 1.355136 3.593891 3.736507 3.319292 17 C 6.226583 3.619240 3.615195 2.750174 3.604292 18 C 2.538183 6.239461 9.936001 4.302077 5.611456 19 C 6.539887 2.339395 2.347080 4.867657 4.348021 20 C 7.383137 4.115795 2.357955 4.138649 4.572131 21 C 5.877052 3.475895 5.731607 4.168552 1.341924 22 C 1.713894 5.995718 10.129638 5.049025 5.793262 23 C 7.492604 3.596909 1.341143 4.996331 4.860667 24 C 3.977811 7.603910 11.070415 5.075733 6.564113 25 C 7.021220 5.092433 6.191986 3.991661 2.086440 26 C 4.708228 8.708389 12.385852 6.452657 7.719713 27 C 4.964738 8.000441 10.973658 4.764839 6.605814 28 C 6.082118 9.973177 13.472178 7.362945 8.731220 29 C 6.284174 9.359050 12.180602 5.932674 7.760063 30 C 6.762409 10.268874 13.382238 7.143039 8.752155 31 C 8.187732 11.653935 14.629081 8.365086 9.987766 32 H 2.799489 2.380473 6.075047 3.308997 4.055030 33 H 3.259627 3.880118 7.413362 2.557686 2.075297 34 H 3.275452 2.287056 6.392478 3.354552 2.058628 35 H 4.394585 4.987537 6.952226 2.517431 5.172427 36 H 4.823997 3.969112 5.469439 3.103875 5.121490 37 H 3.893218 4.672196 7.092066 3.844780 5.910826 38 H 5.153868 4.562923 6.350554 0.976455 2.469518 39 H 6.420449 4.494241 4.502813 2.327721 3.852891 40 H 6.956523 2.578315 2.610068 5.840512 5.032543 41 H 8.336567 5.200119 2.599406 4.761606 5.389340 42 H 5.765103 3.044194 5.746481 4.830975 2.129330 43 H 2.451460 6.803928 11.090198 6.082889 6.595915 44 H 7.966711 6.094436 6.628041 4.585487 3.127499 45 H 4.442547 8.700162 12.643260 6.964332 7.988912 46 H 4.885518 7.361784 10.034234 3.819588 5.919195 47 H 6.788877 10.843512 14.476038 8.409290 9.655103 48 H 7.107344 9.824859 12.281516 6.083364 8.049583 6 7 8 9 10 6 N 0.000000 7 N 5.103210 0.000000 8 N 6.963767 2.256432 0.000000 9 N 7.600624 10.649584 12.757217 0.000000 10 C 3.181544 2.946482 4.380438 10.282211 0.000000 11 C 2.481472 4.441094 5.821832 10.018448 1.556813 12 C 3.542382 2.417774 3.596316 10.326854 1.549607 13 C 4.625548 3.312489 4.120321 11.714473 1.531716 14 C 3.005885 5.362951 6.863228 10.067707 2.545497 15 C 1.296140 4.891764 6.455071 8.858929 2.527481 16 C 5.494207 4.140870 4.273514 12.836685 2.570995 17 C 5.437152 3.609934 4.433654 12.073917 2.543586 18 C 1.375197 5.967505 7.768284 6.859861 4.373477 19 C 6.826183 5.034092 4.723741 14.127939 3.861135 20 C 6.779563 4.595396 4.869373 13.426096 3.838689 21 C 6.039344 2.199213 1.322424 12.292815 3.504601 22 C 2.313879 6.416322 7.924828 7.771257 4.749341 23 C 7.357385 5.200961 4.985944 14.373148 4.327580 24 C 2.447093 6.680374 8.640834 5.392371 5.469678 25 C 6.416082 1.323813 1.353091 11.770699 4.038213 26 C 3.732655 7.887043 9.767117 4.832300 6.770294 27 C 2.823601 6.444534 8.575374 4.834664 5.503624 28 C 4.867319 8.737905 10.700410 3.509382 7.860368 29 C 4.207660 7.456295 9.620777 3.511749 6.795066 30 C 5.060684 8.548536 10.636582 2.592396 7.874582 31 C 6.455771 9.677376 11.782382 1.163117 9.189409 32 H 3.327603 4.928403 5.928497 10.927493 2.141950 33 H 2.962249 2.713230 4.211470 9.347399 2.162824 34 H 3.982564 3.298021 3.918900 10.980883 2.202739 35 H 2.758506 5.284888 7.046355 9.259454 2.814432 36 H 4.038093 5.455709 6.747074 11.014372 2.760775 37 H 3.258828 6.373953 7.828263 10.149532 3.496716 38 H 3.740508 1.953302 4.042312 9.572338 1.929180 39 H 5.193233 3.523889 4.778976 11.347634 2.703758 40 H 7.570606 5.853359 5.242611 14.984723 4.725327 41 H 7.517230 5.192417 5.483859 13.818884 4.710510 42 H 6.371658 3.226844 2.152265 12.903561 3.902736 43 H 3.357239 7.251084 8.663002 7.742010 5.762911 44 H 7.132973 2.102480 2.148238 11.960897 4.873173 45 H 4.091732 8.321625 10.052756 5.636732 7.076949 46 H 2.444741 5.667272 7.853664 5.657752 4.703856 47 H 5.835230 9.704715 11.608639 3.487455 8.849247 48 H 4.841999 7.573341 9.788596 3.491753 7.115577 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851801 4.482293 17 C 3.550555 3.642472 1.395775 3.601658 4.884644 18 C 3.663709 4.373636 5.853220 4.278158 2.216762 19 C 4.447356 4.371851 2.449456 4.873489 5.823140 20 C 4.730511 4.799567 2.439733 4.669544 6.144467 21 C 4.799526 2.524810 3.397128 5.990147 5.388675 22 C 3.912754 4.485397 6.146256 4.781226 2.437355 23 C 5.070583 5.068840 2.795994 5.193441 6.515970 24 C 4.920836 5.486473 6.971305 5.317296 3.576346 25 C 5.569213 3.463472 4.003482 6.467331 6.133067 26 C 6.151734 6.646250 8.278820 6.580473 4.721858 27 C 5.191325 5.704650 6.952376 5.363959 4.109772 28 C 7.340059 7.765139 9.369788 7.652364 5.968854 29 C 6.552472 6.973218 8.216024 6.630097 5.495408 30 C 7.515826 7.910958 9.345827 7.677570 6.295675 31 C 8.889096 9.231032 10.638659 8.981223 7.706391 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741915 1.088946 2.866475 4.219519 3.052872 35 H 2.160986 4.174179 3.533961 1.090877 2.732916 36 H 2.169506 4.237267 2.696320 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709342 3.775491 3.728409 39 H 3.728232 3.887079 2.129099 3.586934 4.898418 40 H 5.167060 5.049547 3.426738 5.665438 6.474271 41 H 5.611495 5.714214 3.426394 5.367359 6.999817 42 H 4.961072 2.863639 3.702400 6.235243 5.549647 43 H 4.950102 5.346895 7.144500 5.831238 3.498585 44 H 6.419992 4.446146 4.796318 7.181422 6.979361 45 H 6.339329 6.845383 8.564271 6.879360 4.850029 46 H 4.532385 5.080792 6.087440 4.612832 3.698060 47 H 8.283568 8.682871 10.364394 8.624584 6.868905 48 H 7.016645 7.394584 8.453139 6.966582 6.129117 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785608 7.972281 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418198 4.103060 6.809811 4.130963 4.722909 22 C 6.634616 7.237747 1.373191 7.995888 8.515456 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866105 7.703992 1.467808 9.219245 9.080188 25 C 4.583483 4.098608 7.262496 5.181815 4.745930 26 C 9.093468 9.071748 2.508740 10.461130 10.444407 27 C 8.031935 7.449369 2.476685 9.332393 8.826356 28 C 10.276629 10.049845 3.777743 11.634808 11.433416 29 C 9.346397 8.606792 3.756700 10.627019 9.970109 30 C 10.394022 9.846145 4.267507 11.714316 11.222775 31 C 11.732656 11.054491 5.696758 13.036373 12.418704 32 H 2.754104 3.837007 4.316358 3.981996 4.808246 33 H 4.122629 4.470439 3.578363 5.447832 5.721386 34 H 2.913906 4.171442 4.667888 4.197606 5.168461 35 H 4.574479 3.812153 4.068038 5.598460 4.977182 36 H 3.397581 2.968707 5.339139 4.182327 3.826914 37 H 4.575661 4.603041 4.330642 5.541916 5.561464 38 H 3.983905 2.881600 4.847937 5.033954 4.193096 39 H 3.353242 1.084438 6.520218 3.869965 2.151084 40 H 2.154526 3.869361 8.638892 1.083796 3.413688 41 H 3.845355 2.167294 8.855334 3.403135 1.084567 42 H 3.321690 4.597425 7.073042 3.959616 5.097027 43 H 7.551608 8.273534 2.218441 8.904090 9.539433 44 H 5.464850 4.624643 7.983970 5.941419 5.158419 45 H 9.236171 9.481601 2.741121 10.608029 10.829785 46 H 7.248697 6.472825 2.661148 8.503898 7.838991 47 H 11.220538 11.088751 4.656949 12.588048 12.471327 48 H 9.671668 8.674384 4.626699 10.894549 10.001357 21 22 23 24 25 21 C 0.000000 22 C 6.830911 0.000000 23 C 4.712972 8.823591 0.000000 24 C 7.818132 2.537824 9.737701 0.000000 25 C 2.087147 7.641168 5.230768 7.970372 0.000000 26 C 8.919991 3.035043 11.051848 1.402920 9.145334 27 C 7.923285 3.766523 9.658375 1.403105 7.717682 28 C 9.957452 4.416210 12.139254 2.424540 9.969405 29 C 9.072199 4.950325 10.880103 2.424688 8.673016 30 C 10.029402 5.215543 12.065328 2.799977 9.757812 31 C 11.259728 6.621172 13.324544 4.229256 10.837065 32 H 4.794827 4.235886 4.841729 5.688578 5.922446 33 H 3.252363 3.764119 6.105016 4.580779 3.887727 34 H 2.648849 4.459149 5.152744 5.927749 4.131731 35 H 6.298037 4.864041 5.739788 4.855322 6.446913 36 H 5.964620 5.803992 4.337257 6.372017 6.411039 37 H 6.875163 4.702332 5.954263 5.378800 7.495198 38 H 3.676529 5.578215 5.086711 5.514817 3.138914 39 H 4.574338 7.202073 3.376877 7.304542 4.135084 40 H 4.612960 8.512980 2.163377 9.950799 5.907854 41 H 5.540611 9.384136 2.145529 9.744869 5.232630 42 H 1.080805 6.891299 4.799888 8.200873 3.147107 43 H 7.560203 1.081076 9.794800 2.946591 8.434238 44 H 3.132076 8.475681 5.778775 8.555208 1.081067 45 H 9.111700 2.745392 11.316580 2.163512 9.562242 46 H 7.258023 4.022660 8.734268 2.146587 6.942370 47 H 10.845764 5.084065 13.141091 3.409975 10.917017 48 H 9.366050 5.891499 11.014411 3.410213 8.734641 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812628 6.127968 8.077157 7.506248 8.384047 33 H 5.692834 4.836616 6.776291 6.072264 6.942394 34 H 6.976408 6.361809 8.189921 7.671541 8.499659 35 H 6.175511 4.653164 7.112679 5.833077 6.969409 36 H 7.656985 6.333585 8.709466 7.566449 8.673579 37 H 6.515648 5.584473 7.613279 6.829158 7.753755 38 H 6.857548 5.123429 7.696288 6.194140 7.411256 39 H 8.699359 6.870713 9.568418 7.934347 9.231991 40 H 11.136051 10.171210 12.359094 11.493723 12.526814 41 H 11.131783 9.360254 12.045738 10.422740 11.726784 42 H 9.237766 8.468668 10.358256 9.676430 10.560773 43 H 2.933860 4.309155 4.265563 5.311132 5.296181 44 H 9.732508 8.151798 10.447826 8.987480 10.109517 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254315 3.315311 0.000000 34 H 9.860559 2.586412 1.779276 0.000000 35 H 8.209485 3.061822 4.262399 4.716025 0.000000 36 H 9.948448 2.505693 4.735633 4.530747 1.776280 37 H 9.061017 2.487798 4.900106 4.856847 1.774644 38 H 8.573005 4.032778 2.551115 3.470922 3.471071 39 H 10.371391 4.285234 4.506256 4.628189 3.475860 40 H 13.875750 4.519556 6.127139 4.669932 6.483467 41 H 12.857396 5.783724 6.574139 6.173510 5.530226 42 H 11.839565 4.719929 3.649178 2.548087 6.703197 43 H 6.631091 5.175624 4.582822 5.225084 5.926549 44 H 11.093462 6.855922 4.776515 5.183204 7.044359 45 H 4.584413 6.847279 5.922251 7.009749 6.633289 46 H 4.601479 5.550366 4.326337 5.843823 3.811766 47 H 2.671109 8.960849 7.679325 9.041079 8.128094 48 H 2.673002 8.033468 6.550654 8.193960 6.060830 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968042 4.812841 0.000000 39 H 3.090800 4.641435 2.413448 0.000000 40 H 5.004393 6.210146 6.009137 4.953679 0.000000 41 H 4.483353 6.254673 4.749604 2.504938 4.301250 42 H 6.199536 7.012997 4.499669 5.237226 4.204094 43 H 6.850909 5.680138 6.555628 8.257517 9.355004 44 H 7.085540 8.241591 3.658948 4.495533 6.698028 45 H 7.966154 6.713281 7.401879 9.220410 11.195448 46 H 5.504474 4.984651 4.192100 5.839711 9.393576 47 H 9.695156 8.521315 8.735848 10.632250 13.276068 48 H 7.813701 7.251147 6.270360 7.896646 11.817913 41 42 43 44 45 41 H 0.000000 42 H 6.003687 0.000000 43 H 10.426752 7.554460 0.000000 44 H 5.441005 4.163721 9.271373 0.000000 45 H 11.588569 9.308039 2.291563 10.231712 0.000000 46 H 8.329005 7.866834 4.771080 7.348448 4.296628 47 H 13.103846 11.201890 4.726094 11.404328 2.462558 48 H 10.348269 10.060834 6.330366 8.927345 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3649299551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3105860519 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. 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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3324. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1350 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3324. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1332 231. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000362 -0.000000863 -0.000000633 2 9 0.000000203 -0.000000251 0.000000208 3 9 -0.000000309 0.000000898 0.000000879 4 8 -0.000000188 0.000000419 0.000000210 5 7 0.000000273 -0.000000019 0.000000872 6 7 0.000000029 -0.000000189 -0.000000611 7 7 0.000000111 0.000000247 0.000001191 8 7 0.000000329 0.000000164 0.000001681 9 7 -0.000000193 -0.000000123 -0.000001095 10 6 -0.000000010 0.000000136 0.000000212 11 6 -0.000000089 -0.000000023 -0.000000271 12 6 0.000000231 -0.000000201 0.000000516 13 6 -0.000000152 0.000000306 0.000000373 14 6 -0.000000318 0.000000306 -0.000000584 15 6 -0.000000036 -0.000000312 -0.000000386 16 6 0.000000091 0.000000121 0.000000501 17 6 -0.000000256 0.000000739 0.000000542 18 6 0.000000158 -0.000000528 -0.000000633 19 6 0.000000041 0.000000309 0.000000650 20 6 -0.000000328 0.000000949 0.000000643 21 6 0.000000433 -0.000000296 0.000001276 22 6 0.000000264 -0.000000850 -0.000000746 23 6 -0.000000273 0.000000712 0.000000706 24 6 -0.000000015 -0.000000437 -0.000000835 25 6 0.000000256 0.000000225 0.000001376 26 6 0.000000196 -0.000000729 -0.000000981 27 6 -0.000000071 -0.000000043 -0.000000690 28 6 0.000000150 -0.000000615 -0.000001148 29 6 -0.000000161 0.000000010 -0.000000691 30 6 -0.000000102 -0.000000274 -0.000000968 31 6 -0.000000207 -0.000000219 -0.000000985 32 1 0.000000057 -0.000000200 -0.000000342 33 1 0.000000244 -0.000000341 0.000000364 34 1 0.000000378 -0.000000441 0.000000371 35 1 -0.000000400 0.000000477 -0.000000595 36 1 -0.000000397 0.000000505 -0.000000468 37 1 -0.000000331 0.000000175 -0.000000926 38 1 -0.000000113 0.000000407 0.000000509 39 1 -0.000000399 0.000000907 0.000000456 40 1 0.000000061 0.000000138 0.000000629 41 1 -0.000000522 0.000001256 0.000000762 42 1 0.000000516 -0.000000383 0.000001185 43 1 0.000000447 -0.000001171 -0.000000835 44 1 0.000000121 0.000000545 0.000001726 45 1 0.000000293 -0.000001011 -0.000001089 46 1 -0.000000214 0.000000147 -0.000000480 47 1 0.000000167 -0.000000865 -0.000001246 48 1 -0.000000328 0.000000284 -0.000000600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001726 RMS 0.000000588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000025 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= -3.77D-11 DEPred=-4.23D-11 R= 8.92D-01 Trust test= 8.92D-01 RLast= 4.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-1.17449483D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664425D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001747 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 -0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 -0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 -0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59495 -0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 -0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 0.00000 0.00000 -0.00000 -0.00000 1.86151 A3 2.09060 0.00000 0.00000 0.00000 0.00000 2.09060 A4 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 -0.00000 0.00000 -0.00000 -0.00000 2.26832 A6 1.95702 -0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 -0.00000 0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 0.00000 0.00000 -0.00000 -0.00000 1.90030 A11 1.93689 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 -0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 0.00000 0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.94453 -0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 -0.00000 0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 0.00000 0.00000 -0.00000 -0.00000 1.92505 A19 1.91038 -0.00000 0.00000 -0.00000 -0.00000 1.91038 A20 1.88470 0.00000 0.00000 0.00000 0.00000 1.88470 A21 1.91835 0.00000 0.00000 0.00000 0.00000 1.91835 A22 1.90272 -0.00000 0.00000 0.00000 0.00000 1.90272 A23 1.88349 -0.00000 0.00000 0.00000 0.00000 1.88349 A24 1.89623 -0.00000 0.00000 -0.00000 -0.00000 1.89623 A25 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90749 0.00000 0.00000 -0.00000 -0.00000 1.90749 A27 2.14424 -0.00000 0.00000 0.00000 0.00000 2.14424 A28 2.10457 -0.00000 0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 0.00000 0.00000 -0.00000 -0.00000 2.03435 A30 1.91942 0.00000 0.00000 0.00000 0.00000 1.91942 A31 1.92874 0.00000 0.00000 -0.00000 -0.00000 1.92874 A32 1.92369 0.00000 0.00000 -0.00000 -0.00000 1.92369 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89705 -0.00000 0.00000 0.00000 0.00000 1.89706 A35 1.89485 -0.00000 0.00000 0.00000 0.00000 1.89485 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A38 2.17768 0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04553 0.00000 0.00000 0.00000 0.00000 2.04553 A41 2.15577 -0.00000 0.00000 0.00000 0.00000 2.15577 A42 2.13192 0.00000 0.00000 0.00000 0.00000 2.13192 A43 2.05488 0.00000 0.00000 0.00000 0.00000 2.05488 A44 2.09637 -0.00000 0.00000 -0.00000 -0.00000 2.09637 A45 2.00160 -0.00000 0.00000 -0.00000 -0.00000 2.00160 A46 2.07282 -0.00000 0.00000 -0.00000 -0.00000 2.07282 A47 2.20865 0.00000 0.00000 0.00000 0.00000 2.20865 A48 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 A49 2.11211 0.00000 0.00000 0.00000 0.00000 2.11211 A50 2.12194 -0.00000 0.00000 -0.00000 -0.00000 2.12194 A51 2.06741 -0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12322 0.00000 0.00000 0.00000 0.00000 2.12322 A53 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 1.92807 -0.00000 0.00000 0.00000 0.00000 1.92807 A55 2.14073 0.00000 0.00000 -0.00000 -0.00000 2.14072 A56 2.21437 0.00000 0.00000 0.00000 0.00000 2.21437 A57 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A58 2.11025 -0.00000 0.00000 -0.00000 -0.00000 2.11025 A59 2.25088 -0.00000 0.00000 0.00000 0.00000 2.25088 A60 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08615 0.00000 0.00000 0.00000 0.00000 2.08615 A62 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A63 2.12607 0.00000 0.00000 0.00000 0.00000 2.12607 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.07631 -0.00000 0.00000 -0.00000 -0.00000 2.07631 A66 2.00532 -0.00000 0.00000 -0.00000 -0.00000 2.00532 A67 2.12209 0.00000 0.00000 -0.00000 -0.00000 2.12209 A68 2.15574 0.00000 0.00000 0.00000 0.00000 2.15574 A69 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09860 0.00000 0.00000 0.00000 0.00000 2.09860 A71 2.07653 0.00000 0.00000 -0.00000 -0.00000 2.07653 A72 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A73 2.07171 -0.00000 0.00000 -0.00000 -0.00000 2.07171 A74 2.10427 0.00000 0.00000 0.00000 0.00000 2.10427 A75 2.09013 -0.00000 0.00000 0.00000 0.00000 2.09013 A76 2.10304 -0.00000 0.00000 0.00000 0.00000 2.10304 A77 2.08999 0.00000 0.00000 -0.00000 -0.00000 2.08999 A78 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10278 -0.00000 0.00000 0.00000 0.00000 2.10278 A80 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A81 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A82 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A83 2.09586 -0.00000 0.00000 0.00000 0.00000 2.09586 A84 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 A85 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12107 0.00000 0.00000 0.00000 0.00000 -3.12107 D3 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D4 3.12494 -0.00000 0.00000 0.00000 0.00000 3.12494 D5 -2.84355 0.00000 0.00000 -0.00000 -0.00000 -2.84355 D6 -0.75946 -0.00000 0.00000 -0.00000 -0.00000 -0.75946 D7 1.35325 -0.00000 0.00000 -0.00000 -0.00000 1.35325 D8 3.00371 -0.00000 0.00000 -0.00000 -0.00000 3.00371 D9 0.01494 -0.00000 0.00000 -0.00000 -0.00000 0.01494 D10 -1.01660 -0.00000 0.00000 0.00000 0.00000 -1.01660 D11 1.06004 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0.00000 -0.00560 D121 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 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 0.000017 0.000004 NO Predicted change in Energy=-5.666550D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664398 2.622765 2 9 0 -3.555852 -0.969131 1.768337 3 9 0 -6.961812 -0.892983 -1.449285 4 8 0 -0.770955 0.251597 -1.224664 5 7 0 -2.109161 1.983783 0.749147 6 7 0 1.548944 -1.080075 0.259548 7 7 0 -1.832920 2.689719 -0.368490 8 7 0 -3.694814 3.487533 0.625658 9 7 0 8.590533 0.979992 -1.725805 10 6 0 -1.492861 -0.226082 -0.115078 11 6 0 -0.877928 -1.596627 0.293739 12 6 0 -1.355127 0.789130 1.047529 13 6 0 -2.971501 -0.419447 -0.464914 14 6 0 -0.803466 -2.546278 -0.903101 15 6 0 0.481907 -1.425986 0.908976 16 6 0 -3.932427 -0.776906 0.480845 17 6 0 -3.422348 -0.231624 -1.772448 18 6 0 2.645810 -0.977209 1.082635 19 6 0 -5.275402 -0.941794 0.182408 20 6 0 -4.759812 -0.387369 -2.124195 21 6 0 -3.227284 2.461608 1.316816 22 6 0 2.399119 -1.256210 2.404359 23 6 0 -5.667104 -0.739843 -1.134730 24 6 0 3.931035 -0.573824 0.499593 25 6 0 -2.812048 3.580254 -0.395608 26 6 0 5.129826 -0.655451 1.223763 27 6 0 3.964130 -0.089751 -0.816949 28 6 0 6.329465 -0.255653 0.656738 29 6 0 5.158993 0.311267 -1.394568 30 6 0 6.349583 0.232044 -0.658456 31 6 0 7.584883 0.644218 -1.247512 32 1 0 -1.542632 -2.019851 1.054479 33 1 0 -0.300450 1.052194 1.158488 34 1 0 -1.726032 0.385126 1.988281 35 1 0 -0.126061 -2.143092 -1.657142 36 1 0 -1.792345 -2.676699 -1.350659 37 1 0 -0.432892 -3.524753 -0.586520 38 1 0 -0.969630 1.204765 -1.298564 39 1 0 -2.689634 0.037795 -2.525143 40 1 0 -5.988798 -1.215297 0.951092 41 1 0 -5.101278 -0.239680 -3.142956 42 1 0 -3.649756 2.040202 2.217967 43 1 0 3.081132 -1.233117 3.242840 44 1 0 -2.880764 4.322623 -1.178469 45 1 0 5.131359 -1.046984 2.236293 46 1 0 3.035152 -0.032141 -1.374389 47 1 0 7.254497 -0.322836 1.220377 48 1 0 5.179389 0.688056 -2.412249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443492 0.000000 3 F 8.753985 4.686091 0.000000 4 O 4.558926 4.266601 6.299780 0.000000 5 N 4.998837 3.442581 6.054511 2.947406 0.000000 6 N 2.562469 5.324256 8.682631 3.059112 4.796735 7 N 5.879787 4.574025 6.348969 2.793787 1.350469 8 N 7.090678 4.602920 5.845304 4.737502 2.188791 9 N 9.348452 12.788385 15.667161 9.403146 11.027985 10 C 3.819709 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120812 6.367644 2.394352 3.813486 12 C 3.595586 2.907617 6.363843 2.406878 1.443882 13 C 4.992523 2.372978 4.137125 2.422793 2.827206 14 C 3.952138 4.147240 6.399759 2.816480 4.995620 15 C 1.750776 4.153398 7.826522 2.989376 4.285523 16 C 5.224040 1.355136 3.593890 3.736507 3.319290 17 C 6.226582 3.619240 3.615195 2.750174 3.604294 18 C 2.538183 6.239461 9.936001 4.302078 5.611456 19 C 6.539886 2.339395 2.347080 4.867657 4.348020 20 C 7.383136 4.115794 2.357955 4.138648 4.572133 21 C 5.877050 3.475887 5.731605 4.168551 1.341924 22 C 1.713894 5.995717 10.129637 5.049026 5.793261 23 C 7.492603 3.596909 1.341143 4.996330 4.860668 24 C 3.977812 7.603910 11.070415 5.075735 6.564114 25 C 7.021220 5.092426 6.191981 3.991661 2.086440 26 C 4.708228 8.708385 12.385851 6.452654 7.719699 27 C 4.964740 8.000446 10.973661 4.764848 6.605836 28 C 6.082118 9.973174 13.472177 7.362943 8.731210 29 C 6.284175 9.359055 12.180604 5.932681 7.760083 30 C 6.762410 10.268875 13.382239 7.143041 8.752160 31 C 8.187733 11.653936 14.629082 8.365088 9.987772 32 H 2.799489 2.380475 6.075045 3.308996 4.055030 33 H 3.259629 3.880118 7.413363 2.557684 2.075297 34 H 3.275449 2.287056 6.392481 3.354552 2.058627 35 H 4.394584 4.987540 6.952227 2.517431 5.172428 36 H 4.823997 3.969116 5.469439 3.103873 5.121490 37 H 3.893218 4.672198 7.092064 3.844780 5.910826 38 H 5.153870 4.562921 6.350552 0.976454 2.469519 39 H 6.420448 4.494241 4.502813 2.327721 3.852894 40 H 6.956522 2.578316 2.610068 5.840512 5.032542 41 H 8.336566 5.200119 2.599406 4.761606 5.389343 42 H 5.765100 3.044186 5.746480 4.830974 2.129329 43 H 2.451459 6.803927 11.090197 6.082890 6.595916 44 H 7.966712 6.094429 6.628035 4.585486 3.127499 45 H 4.442547 8.700155 12.643259 6.964327 7.988886 46 H 4.885520 7.361794 10.034239 3.819604 5.919233 47 H 6.788877 10.843506 14.476036 8.409286 9.655085 48 H 7.107345 9.824867 12.281520 6.083375 8.049615 6 7 8 9 10 6 N 0.000000 7 N 5.103213 0.000000 8 N 6.963769 2.256432 0.000000 9 N 7.600623 10.649594 12.757229 0.000000 10 C 3.181545 2.946482 4.380436 10.282212 0.000000 11 C 2.481473 4.441095 5.821830 10.018447 1.556813 12 C 3.542383 2.417774 3.596316 10.326857 1.549607 13 C 4.625549 3.312488 4.120318 11.714474 1.531716 14 C 3.005884 5.362951 6.863226 10.067703 2.545497 15 C 1.296140 4.891766 6.455070 8.858929 2.527482 16 C 5.494208 4.140868 4.273508 12.836687 2.570995 17 C 5.437152 3.609935 4.433653 12.073918 2.543586 18 C 1.375198 5.967508 7.768286 6.859862 4.373477 19 C 6.826183 5.034090 4.723734 14.127940 3.861135 20 C 6.779563 4.595396 4.869371 13.426097 3.838689 21 C 6.039344 2.199213 1.322424 12.292824 3.504599 22 C 2.313879 6.416323 7.924828 7.771259 4.749340 23 C 7.357386 5.200960 4.985940 14.373149 4.327580 24 C 2.447093 6.680378 8.640838 5.392371 5.469679 25 C 6.416085 1.323813 1.353091 11.770711 4.038211 26 C 3.732657 7.887031 9.767104 4.832299 6.770290 27 C 2.823598 6.444560 8.575400 4.834664 5.503631 28 C 4.867320 8.737896 10.700401 3.509382 7.860366 29 C 4.207658 7.456321 9.620804 3.511749 6.795072 30 C 5.060684 8.548544 10.636591 2.592396 7.874583 31 C 6.455771 9.677385 11.782393 1.163117 9.189411 32 H 3.327603 4.928403 5.928494 10.927492 2.141949 33 H 2.962249 2.713230 4.211472 9.347402 2.162823 34 H 3.982562 3.298021 3.918900 10.980884 2.202740 35 H 2.758505 5.284889 7.046354 9.259448 2.814432 36 H 4.038092 5.455708 6.747071 11.014367 2.760774 37 H 3.258828 6.373953 7.828261 10.149527 3.496716 38 H 3.740511 1.953304 4.042312 9.572344 1.929180 39 H 5.193234 3.523892 4.778977 11.347636 2.703759 40 H 7.570606 5.853355 5.242602 14.984725 4.725327 41 H 7.517230 5.192418 5.483859 13.818885 4.710510 42 H 6.371657 3.226844 2.152265 12.903567 3.902734 43 H 3.357239 7.251087 8.663004 7.742014 5.762911 44 H 7.132977 2.102480 2.148239 11.960912 4.873171 45 H 4.091737 8.321600 10.052727 5.636731 7.076942 46 H 2.444735 5.667317 7.853708 5.657752 4.703869 47 H 5.835233 9.704697 11.608619 3.487455 8.849242 48 H 4.841995 7.573380 9.788638 3.491753 7.115586 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851802 4.482293 17 C 3.550554 3.642474 1.395775 3.601656 4.884644 18 C 3.663710 4.373636 5.853221 4.278158 2.216762 19 C 4.447356 4.371852 2.449455 4.873490 5.823139 20 C 4.730510 4.799568 2.439733 4.669542 6.144466 21 C 4.799524 2.524810 3.397125 5.990145 5.388674 22 C 3.912754 4.485395 6.146256 4.781226 2.437354 23 C 5.070583 5.068842 2.795994 5.193441 6.515970 24 C 4.920836 5.486473 6.971306 5.317295 3.576347 25 C 5.569212 3.463471 4.003478 6.467329 6.133068 26 C 6.151737 6.646239 8.278818 6.580481 4.721860 27 C 5.191323 5.704666 6.952381 5.363946 4.109771 28 C 7.340061 7.765130 9.369786 7.652370 5.968855 29 C 6.552470 6.973232 8.216029 6.630085 5.495407 30 C 7.515825 7.910960 9.345828 7.677567 6.295675 31 C 8.889096 9.231035 10.638660 8.981219 7.706391 32 H 1.095297 2.815241 2.628976 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177580 2.610692 34 H 2.741915 1.088946 2.866478 4.219520 3.052871 35 H 2.160986 4.174180 3.533962 1.090877 2.732916 36 H 2.169506 4.237268 2.696320 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709341 3.775490 3.728411 39 H 3.728231 3.887081 2.129099 3.586931 4.898418 40 H 5.167061 5.049548 3.426738 5.665440 6.474271 41 H 5.611493 5.714216 3.426394 5.367357 6.999816 42 H 4.961069 2.863638 3.702398 6.235241 5.549644 43 H 4.950101 5.346894 7.144499 5.831238 3.498584 44 H 6.419990 4.446146 4.796314 7.181420 6.979362 45 H 6.339334 6.845362 8.564267 6.879377 4.850033 46 H 4.532380 5.080820 6.087449 4.612807 3.698057 47 H 8.283571 8.682856 10.364390 8.624595 6.868908 48 H 7.016641 7.394605 8.453147 6.966563 6.129115 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747588 0.000000 19 C 1.385581 2.785608 7.972281 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418193 4.103060 6.809811 4.130958 4.722908 22 C 6.634615 7.237746 1.373191 7.995887 8.515455 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866106 7.703993 1.467808 9.219245 9.080189 25 C 4.583477 4.098606 7.262499 5.181808 4.745928 26 C 9.093465 9.071747 2.508741 10.461127 10.444406 27 C 8.031940 7.449373 2.476685 9.332397 8.826359 28 C 10.276627 10.049844 3.777743 11.634806 11.433415 29 C 9.346401 8.606796 3.756700 10.627023 9.970112 30 C 10.394023 9.846147 4.267508 11.714317 11.222776 31 C 11.732657 11.054492 5.696758 13.036374 12.418705 32 H 2.754104 3.837004 4.316358 3.981995 4.808244 33 H 4.122629 4.470440 3.578362 5.447832 5.721386 34 H 2.913908 4.171445 4.667885 4.197609 5.168464 35 H 4.574481 3.812153 4.068038 5.598462 4.977182 36 H 3.397583 2.968704 5.339139 4.182329 3.826911 37 H 4.575662 4.603039 4.330643 5.541916 5.561462 38 H 3.983903 2.881598 4.847940 5.033952 4.193094 39 H 3.353242 1.084438 6.520219 3.869964 2.151084 40 H 2.154526 3.869361 8.638892 1.083796 3.413687 41 H 3.845355 2.167294 8.855334 3.403135 1.084567 42 H 3.321685 4.597426 7.073040 3.959612 5.097028 43 H 7.551607 8.273534 2.218441 8.904088 9.539432 44 H 5.464844 4.624640 7.983974 5.941412 5.158415 45 H 9.236166 9.481599 2.741122 10.608025 10.829783 46 H 7.248705 6.472832 2.661148 8.503905 7.838996 47 H 11.220533 11.088749 4.656949 12.588045 12.471325 48 H 9.671675 8.674390 4.626699 10.894555 10.001361 21 22 23 24 25 21 C 0.000000 22 C 6.830910 0.000000 23 C 4.712970 8.823590 0.000000 24 C 7.818134 2.537824 9.737702 0.000000 25 C 2.087147 7.641169 5.230763 7.970377 0.000000 26 C 8.919977 3.035042 11.051846 1.402920 9.145323 27 C 7.923308 3.766526 9.658378 1.403105 7.717710 28 C 9.957442 4.416210 12.139253 2.424540 9.969397 29 C 9.072221 4.950328 10.880107 2.424689 8.673044 30 C 10.029408 5.215544 12.065329 2.799978 9.757822 31 C 11.259735 6.621174 13.324546 4.229257 10.837077 32 H 4.794824 4.235886 4.841728 5.688578 5.922444 33 H 3.252364 3.764119 6.105017 4.580779 3.887728 34 H 2.648849 4.459145 5.152747 5.927746 4.131731 35 H 6.298036 4.864040 5.739789 4.855320 6.446913 36 H 5.964618 5.803992 4.337257 6.372016 6.411036 37 H 6.875160 4.702333 5.954262 5.378799 7.495196 38 H 3.676529 5.578217 5.086709 5.514821 3.138914 39 H 4.574339 7.202072 3.376877 7.304543 4.135084 40 H 4.612954 8.512979 2.163377 9.950800 5.907847 41 H 5.540611 9.384135 2.145529 9.744869 5.232628 42 H 1.080805 6.891296 4.799887 8.200873 3.147107 43 H 7.560203 1.081076 9.794799 2.946593 8.434241 44 H 3.132077 8.475683 5.778769 8.555214 1.081067 45 H 9.111672 2.745389 11.316578 2.163513 9.562215 46 H 7.258062 4.022664 8.734274 2.146586 6.942418 47 H 10.845744 5.084064 13.141089 3.409975 10.916999 48 H 9.366086 5.891502 11.014416 3.410213 8.734685 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812631 6.127965 8.077160 7.506246 8.384047 33 H 5.692820 4.836634 6.776281 6.072280 6.942396 34 H 6.976394 6.361821 8.189910 7.671551 8.499659 35 H 6.175519 4.653149 7.112684 5.833063 6.969405 36 H 7.656993 6.333573 8.709472 7.566437 8.673576 37 H 6.515662 5.584455 7.613289 6.829141 7.753751 38 H 6.857543 5.123447 7.696285 6.194156 7.411262 39 H 8.699358 6.870717 9.568417 7.934351 9.231993 40 H 11.136049 10.171214 12.359092 11.493727 12.526815 41 H 11.131782 9.360256 12.045738 10.422742 11.726784 42 H 9.237751 8.468687 10.358244 9.676450 10.560777 43 H 2.933857 4.309160 4.265563 5.311138 5.296185 44 H 9.732497 8.151829 10.447819 8.987512 10.109528 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395079 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254317 3.315312 0.000000 34 H 9.860559 2.586413 1.779276 0.000000 35 H 8.209480 3.061822 4.262398 4.716026 0.000000 36 H 9.948444 2.505693 4.735633 4.530749 1.776280 37 H 9.061013 2.487797 4.900106 4.856847 1.774644 38 H 8.573011 4.032778 2.551115 3.470923 3.471071 39 H 10.371393 4.285232 4.506256 4.628192 3.475859 40 H 13.875752 4.519556 6.127140 4.669935 6.483469 41 H 12.857397 5.783721 6.574140 6.173513 5.530226 42 H 11.839570 4.719926 3.649179 2.548087 6.703196 43 H 6.631095 5.175623 4.582823 5.225080 5.926548 44 H 11.093476 6.855920 4.776516 5.183204 7.044359 45 H 4.584413 6.847285 5.922226 7.009726 6.633306 46 H 4.601479 5.550361 4.326371 5.843846 3.811737 47 H 2.671109 8.960852 7.679307 9.041062 8.128105 48 H 2.673002 8.033464 6.550679 8.193978 6.060808 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968040 4.812841 0.000000 39 H 3.090796 4.641432 2.413448 0.000000 40 H 5.004395 6.210148 6.009135 4.953679 0.000000 41 H 4.483350 6.254670 4.749602 2.504938 4.301250 42 H 6.199534 7.012994 4.499669 5.237228 4.204089 43 H 6.850908 5.680138 6.555631 8.257517 9.355002 44 H 7.085536 8.241589 3.658947 4.495533 6.698020 45 H 7.966171 6.713308 7.401868 9.220409 11.195444 46 H 5.504451 4.984617 4.192131 5.839717 9.393583 47 H 9.695167 8.521332 8.735840 10.632249 13.276064 48 H 7.813682 7.251120 6.270384 7.896651 11.817920 41 42 43 44 45 41 H 0.000000 42 H 6.003688 0.000000 43 H 10.426752 7.554458 0.000000 44 H 5.441002 4.163721 9.271378 0.000000 45 H 11.588568 9.308009 2.291553 10.231686 0.000000 46 H 8.329009 7.866868 4.771086 7.348498 4.296628 47 H 13.103845 11.201869 4.726092 11.404310 2.462558 48 H 10.348272 10.060865 6.330374 8.927394 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864660 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3649349344 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3105910276 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2794. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 485 433. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2794. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2329 1715. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000232 -0.000000804 -0.000000495 2 9 0.000000241 -0.000000295 0.000000429 3 9 -0.000000323 0.000000896 0.000000870 4 8 -0.000000152 0.000000330 0.000000192 5 7 0.000000109 -0.000000200 0.000001043 6 7 -0.000000157 -0.000000261 -0.000000396 7 7 0.000000239 0.000000169 0.000000784 8 7 0.000000419 -0.000000238 0.000001455 9 7 -0.000000264 -0.000000152 -0.000001054 10 6 -0.000000063 0.000000131 0.000000217 11 6 0.000000064 -0.000000069 -0.000000355 12 6 0.000000329 -0.000000310 0.000000333 13 6 -0.000000051 0.000000391 0.000000349 14 6 -0.000000343 0.000000303 -0.000000573 15 6 0.000000236 -0.000000234 -0.000000656 16 6 0.000000052 0.000000151 0.000000410 17 6 -0.000000340 0.000000752 0.000000435 18 6 0.000000043 -0.000000487 -0.000000808 19 6 -0.000000206 0.000000310 0.000000470 20 6 -0.000000406 0.000000921 0.000000699 21 6 0.000000387 0.000000170 0.000001268 22 6 0.000000348 -0.000000909 -0.000000689 23 6 -0.000000060 0.000000733 0.000000788 24 6 0.000000121 -0.000000446 -0.000000736 25 6 0.000000142 0.000000512 0.000001831 26 6 0.000000221 -0.000000708 -0.000001041 27 6 -0.000000178 -0.000000048 -0.000000654 28 6 -0.000000004 -0.000000654 -0.000001149 29 6 -0.000000101 0.000000024 -0.000000682 30 6 -0.000000024 -0.000000273 -0.000000913 31 6 -0.000000145 -0.000000182 -0.000001052 32 1 0.000000012 -0.000000225 -0.000000261 33 1 0.000000323 -0.000000273 0.000000381 34 1 0.000000301 -0.000000502 0.000000443 35 1 -0.000000419 0.000000472 -0.000000556 36 1 -0.000000397 0.000000496 -0.000000465 37 1 -0.000000337 0.000000197 -0.000000952 38 1 -0.000000107 0.000000502 0.000000545 39 1 -0.000000383 0.000000908 0.000000482 40 1 0.000000116 0.000000136 0.000000664 41 1 -0.000000502 0.000001255 0.000000794 42 1 0.000000504 -0.000000397 0.000001181 43 1 0.000000490 -0.000001149 -0.000000820 44 1 0.000000132 0.000000493 0.000001747 45 1 0.000000296 -0.000001062 -0.000001121 46 1 -0.000000225 0.000000193 -0.000000497 47 1 0.000000182 -0.000000913 -0.000001241 48 1 -0.000000356 0.000000347 -0.000000641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001831 RMS 0.000000594 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 0.000000045 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= -2.14D-11 DEPred=-5.67D-12 R= 3.77D+00 Trust test= 3.77D+00 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-3.43762380D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002818 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 -0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59496 0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 -0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 -0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.523890D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664388 2.622774 2 9 0 -3.555853 -0.969130 1.768339 3 9 0 -6.961813 -0.892988 -1.449283 4 8 0 -0.770954 0.251585 -1.224666 5 7 0 -2.109161 1.983784 0.749133 6 7 0 1.548943 -1.080076 0.259552 7 7 0 -1.832914 2.689713 -0.368506 8 7 0 -3.694804 3.487542 0.625637 9 7 0 8.590528 0.980007 -1.725802 10 6 0 -1.492861 -0.226087 -0.115078 11 6 0 -0.877929 -1.596630 0.293747 12 6 0 -1.355129 0.789131 1.047524 13 6 0 -2.971501 -0.419453 -0.464913 14 6 0 -0.803469 -2.546288 -0.903087 15 6 0 0.481907 -1.425985 0.908983 16 6 0 -3.932428 -0.776908 0.480847 17 6 0 -3.422348 -0.231633 -1.772448 18 6 0 2.645810 -0.977207 1.082638 19 6 0 -5.275403 -0.941796 0.182410 20 6 0 -4.759812 -0.387377 -2.124194 21 6 0 -3.227279 2.461618 1.316801 22 6 0 2.399120 -1.256203 2.404364 23 6 0 -5.667104 -0.739848 -1.134728 24 6 0 3.931033 -0.573822 0.499594 25 6 0 -2.812036 3.580256 -0.395627 26 6 0 5.129832 -0.655499 1.223745 27 6 0 3.964119 -0.089699 -0.816930 28 6 0 6.329470 -0.255698 0.656720 29 6 0 5.158981 0.311324 -1.394548 30 6 0 6.349580 0.232052 -0.658453 31 6 0 7.584879 0.644230 -1.247509 32 1 0 -1.542632 -2.019848 1.054492 33 1 0 -0.300451 1.052195 1.158486 34 1 0 -1.726038 0.385131 1.988276 35 1 0 -0.126065 -2.143107 -1.657131 36 1 0 -1.792348 -2.676713 -1.350642 37 1 0 -0.432893 -3.524761 -0.586501 38 1 0 -0.969625 1.204755 -1.298569 39 1 0 -2.689634 0.037785 -2.525143 40 1 0 -5.988798 -1.215297 0.951096 41 1 0 -5.101278 -0.239690 -3.142956 42 1 0 -3.649754 2.040219 2.217953 43 1 0 3.081135 -1.233101 3.242843 44 1 0 -2.880748 4.322622 -1.178492 45 1 0 5.131372 -1.047078 2.236257 46 1 0 3.035136 -0.032052 -1.374356 47 1 0 7.254509 -0.322921 1.220344 48 1 0 5.179371 0.688153 -2.412214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443493 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558926 4.266602 6.299780 0.000000 5 N 4.998838 3.442586 6.054509 2.947405 0.000000 6 N 2.562470 5.324255 8.682631 3.059109 4.796733 7 N 5.879787 4.574031 6.348970 2.793785 1.350469 8 N 7.090680 4.602934 5.845313 4.737503 2.188791 9 N 9.348450 12.788382 15.667159 9.403142 11.027974 10 C 3.819709 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120810 6.367646 2.394353 3.813486 12 C 3.595587 2.907618 6.363841 2.406878 1.443882 13 C 4.992525 2.372978 4.137125 2.422793 2.827205 14 C 3.952138 4.147235 6.399760 2.816481 4.995620 15 C 1.750776 4.153398 7.826523 2.989375 4.285523 16 C 5.224042 1.355136 3.593891 3.736508 3.319292 17 C 6.226584 3.619240 3.615195 2.750174 3.604290 18 C 2.538183 6.239461 9.936001 4.302076 5.611456 19 C 6.539889 2.339395 2.347080 4.867657 4.348021 20 C 7.383139 4.115795 2.357955 4.138648 4.572129 21 C 5.877053 3.475901 5.731610 4.168553 1.341924 22 C 1.713894 5.995719 10.129639 5.049025 5.793263 23 C 7.492606 3.596909 1.341144 4.996330 4.860665 24 C 3.977811 7.603910 11.070414 5.075732 6.564111 25 C 7.021220 5.092438 6.191990 3.991662 2.086440 26 C 4.708228 8.708391 12.385853 6.452658 7.719721 27 C 4.964738 8.000437 10.973656 4.764834 6.605801 28 C 6.082118 9.973179 13.472178 7.362946 8.731226 29 C 6.284173 9.359047 12.180600 5.932669 7.760050 30 C 6.762408 10.268873 13.382238 7.143037 8.752151 31 C 8.187731 11.653934 14.629080 8.365084 9.987762 32 H 2.799488 2.380471 6.075049 3.308997 4.055030 33 H 3.259627 3.880118 7.413362 2.557687 2.075297 34 H 3.275455 2.287055 6.392475 3.354552 2.058627 35 H 4.394585 4.987535 6.952226 2.517431 5.172427 36 H 4.823997 3.969109 5.469439 3.103876 5.121489 37 H 3.893218 4.672194 7.092067 3.844780 5.910826 38 H 5.153867 4.562924 6.350555 0.976455 2.469517 39 H 6.420450 4.494241 4.502813 2.327720 3.852888 40 H 6.956524 2.578315 2.610069 5.840512 5.032544 41 H 8.336568 5.200119 2.599406 4.761606 5.389338 42 H 5.765106 3.044200 5.746482 4.830976 2.129330 43 H 2.451461 6.803930 11.090200 6.082888 6.595916 44 H 7.966711 6.094442 6.628047 4.585488 3.127499 45 H 4.442548 8.700166 12.643261 6.964335 7.988928 46 H 4.885518 7.361778 10.034231 3.819578 5.919171 47 H 6.788877 10.843515 14.476039 8.409292 9.655115 48 H 7.107343 9.824853 12.281513 6.083356 8.049563 6 7 8 9 10 6 N 0.000000 7 N 5.103208 0.000000 8 N 6.963766 2.256432 0.000000 9 N 7.600624 10.649577 12.757208 0.000000 10 C 3.181543 2.946482 4.380440 10.282209 0.000000 11 C 2.481472 4.441094 5.821833 10.018448 1.556813 12 C 3.542382 2.417774 3.596316 10.326851 1.549606 13 C 4.625548 3.312490 4.120325 11.714472 1.531716 14 C 3.005886 5.362951 6.863230 10.067710 2.545497 15 C 1.296140 4.891763 6.455071 8.858929 2.527481 16 C 5.494207 4.140872 4.273519 12.836684 2.570995 17 C 5.437152 3.609933 4.433656 12.073915 2.543586 18 C 1.375197 5.967503 7.768283 6.859861 4.373477 19 C 6.826183 5.034094 4.723747 14.127938 3.861135 20 C 6.779562 4.595395 4.869375 13.426095 3.838689 21 C 6.039343 2.199213 1.322424 12.292809 3.504603 22 C 2.313879 6.416321 7.924828 7.771256 4.749341 23 C 7.357385 5.200961 4.985948 14.373147 4.327580 24 C 2.447093 6.680371 8.640831 5.392370 5.469677 25 C 6.416081 1.323813 1.353091 11.770689 4.038214 26 C 3.732653 7.887050 9.767125 4.832299 6.770296 27 C 2.823603 6.444518 8.575357 4.834664 5.503619 28 C 4.867318 8.737909 10.700415 3.509382 7.860370 29 C 4.207662 7.456280 9.620760 3.511748 6.795062 30 C 5.060684 8.548531 10.636576 2.592396 7.874581 31 C 6.455771 9.677369 11.782374 1.163116 9.189408 32 H 3.327603 4.928403 5.928500 10.927493 2.141950 33 H 2.962249 2.713230 4.211469 9.347397 2.162824 34 H 3.982565 3.298021 3.918900 10.980883 2.202738 35 H 2.758507 5.284887 7.046356 9.259457 2.814431 36 H 4.038094 5.455709 6.747078 11.014375 2.760775 37 H 3.258829 6.373953 7.828266 10.149535 3.496716 38 H 3.740505 1.953301 4.042312 9.572333 1.929180 39 H 5.193233 3.523886 4.778976 11.347633 2.703758 40 H 7.570605 5.853360 5.242617 14.984722 4.725327 41 H 7.517230 5.192415 5.483861 13.818883 4.710510 42 H 6.371658 3.226844 2.152265 12.903556 3.902738 43 H 3.357239 7.251083 8.663001 7.742008 5.762912 44 H 7.132971 2.102480 2.148238 11.960886 4.873175 45 H 4.091729 8.321639 10.052773 5.636732 7.076953 46 H 2.444745 5.667243 7.853636 5.657752 4.703848 47 H 5.835229 9.704725 11.608650 3.487455 8.849249 48 H 4.842001 7.573317 9.788569 3.491752 7.115571 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522062 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850549 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482293 17 C 3.550557 3.642471 1.395775 3.601659 4.884645 18 C 3.663709 4.373636 5.853220 4.278158 2.216762 19 C 4.447357 4.371851 2.449456 4.873489 5.823140 20 C 4.730513 4.799566 2.439733 4.669545 6.144468 21 C 4.799528 2.524811 3.397131 5.990149 5.388676 22 C 3.912754 4.485398 6.146257 4.781226 2.437355 23 C 5.070584 5.068839 2.795994 5.193442 6.515971 24 C 4.920836 5.486472 6.971304 5.317297 3.576346 25 C 5.569215 3.463472 4.003486 6.467333 6.133067 26 C 6.151733 6.646257 8.278822 6.580468 4.721857 27 C 5.191327 5.704641 6.952372 5.363967 4.109773 28 C 7.340058 7.765144 9.369789 7.652360 5.968853 29 C 6.552474 6.973209 8.216021 6.630105 5.495409 30 C 7.515826 7.910956 9.345826 7.677572 6.295675 31 C 8.889097 9.231030 10.638658 8.981225 7.706391 32 H 1.095297 2.815239 2.628978 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177582 2.610692 34 H 2.741915 1.088946 2.866473 4.219518 3.052874 35 H 2.160986 4.174179 3.533960 1.090877 2.732916 36 H 2.169506 4.237267 2.696320 1.093251 3.441287 37 H 2.165775 4.704277 4.012762 1.093144 2.734628 38 H 3.223606 2.413609 2.709343 3.775492 3.728407 39 H 3.728234 3.887077 2.129099 3.586937 4.898419 40 H 5.167060 5.049547 3.426737 5.665437 6.474271 41 H 5.611496 5.714212 3.426394 5.367362 6.999818 42 H 4.961074 2.863639 3.702402 6.235245 5.549648 43 H 4.950102 5.346895 7.144501 5.831239 3.498585 44 H 6.419994 4.446146 4.796322 7.181425 6.979361 45 H 6.339325 6.845396 8.564274 6.879349 4.850026 46 H 4.532389 5.080774 6.087434 4.612847 3.698062 47 H 8.283566 8.682880 10.364396 8.624577 6.868904 48 H 7.016647 7.394570 8.453135 6.966595 6.129119 16 17 18 19 20 16 C 0.000000 17 C 2.373783 0.000000 18 C 6.608742 6.747587 0.000000 19 C 1.385581 2.785609 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418203 4.103061 6.809811 4.130967 4.722910 22 C 6.634617 7.237748 1.373191 7.995889 8.515457 23 C 2.370772 2.388284 8.606834 1.388908 1.387969 24 C 7.866105 7.703991 1.467808 9.219245 9.080188 25 C 4.583488 4.098611 7.262494 5.181820 4.745933 26 C 9.093470 9.071749 2.508740 10.461131 10.444407 27 C 8.031932 7.449366 2.476685 9.332391 8.826354 28 C 10.276631 10.049846 3.777742 11.634809 11.433416 29 C 9.346393 8.606790 3.756700 10.627017 9.970107 30 C 10.394021 9.846144 4.267507 11.714315 11.222774 31 C 11.732655 11.054490 5.696757 13.036372 12.418703 32 H 2.754104 3.837009 4.316357 3.981997 4.808248 33 H 4.122628 4.470439 3.578363 5.447832 5.721385 34 H 2.913903 4.171440 4.667891 4.197604 5.168458 35 H 4.574477 3.812153 4.068039 5.598458 4.977182 36 H 3.397580 2.968710 5.339140 4.182327 3.826916 37 H 4.575661 4.603044 4.330642 5.541916 5.561466 38 H 3.983906 2.881601 4.847935 5.033955 4.193097 39 H 3.353242 1.084438 6.520218 3.869965 2.151084 40 H 2.154525 3.869361 8.638891 1.083796 3.413688 41 H 3.845355 2.167294 8.855334 3.403135 1.084567 42 H 3.321694 4.597426 7.073042 3.959619 5.097028 43 H 7.551609 8.273535 2.218441 8.904091 9.539433 44 H 5.464855 4.624646 7.983967 5.941424 5.158423 45 H 9.236174 9.481603 2.741120 10.608031 10.829785 46 H 7.248691 6.472821 2.661148 8.503894 7.838987 47 H 11.220540 11.088752 4.656948 12.588051 12.471327 48 H 9.671663 8.674380 4.626699 10.894544 10.001353 21 22 23 24 25 21 C 0.000000 22 C 6.830912 0.000000 23 C 4.712974 8.823592 0.000000 24 C 7.818130 2.537823 9.737701 0.000000 25 C 2.087147 7.641166 5.230772 7.970368 0.000000 26 C 8.919999 3.035044 11.051848 1.402920 9.145341 27 C 7.923271 3.766521 9.658372 1.403105 7.717664 28 C 9.957458 4.416211 12.139254 2.424540 9.969409 29 C 9.072185 4.950323 10.880101 2.424688 8.672997 30 C 10.029397 5.215542 12.065327 2.799977 9.757805 31 C 11.259722 6.621171 13.324543 4.229256 10.837056 32 H 4.794829 4.235885 4.841731 5.688578 5.922448 33 H 3.252362 3.764120 6.105015 4.580778 3.887726 34 H 2.648849 4.459152 5.152740 5.927750 4.131731 35 H 6.298038 4.864041 5.739787 4.855323 6.446915 36 H 5.964623 5.803992 4.337258 6.372018 6.411043 37 H 6.875165 4.702332 5.954265 5.378800 7.495200 38 H 3.676529 5.578213 5.086712 5.514814 3.138915 39 H 4.574338 7.202073 3.376877 7.304541 4.135084 40 H 4.612964 8.512981 2.163377 9.950799 5.907860 41 H 5.540611 9.384137 2.145529 9.744868 5.232632 42 H 1.080805 6.891301 4.799890 8.200872 3.147107 43 H 7.560204 1.081076 9.794801 2.946590 8.434236 44 H 3.132076 8.475679 5.778780 8.555203 1.081067 45 H 9.111717 2.745394 11.316582 2.163512 9.562257 46 H 7.257999 4.022659 8.734265 2.146587 6.942341 47 H 10.845775 5.084065 13.141092 3.409975 10.917027 48 H 9.366028 5.891497 11.014408 3.410213 8.734613 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812627 6.127969 8.077156 7.506250 8.384047 33 H 5.692843 4.836605 6.776298 6.072255 6.942392 34 H 6.976416 6.361803 8.189928 7.671535 8.499660 35 H 6.175506 4.653174 7.112676 5.833086 6.969412 36 H 7.656981 6.333593 8.709463 7.566457 8.673582 37 H 6.515640 5.584484 7.613273 6.829169 7.753757 38 H 6.857550 5.123418 7.696289 6.194130 7.411252 39 H 8.699359 6.870711 9.568418 7.934345 9.231990 40 H 11.136052 10.171207 12.359095 11.493720 12.526813 41 H 11.131783 9.360252 12.045738 10.422738 11.726783 42 H 9.237775 8.468656 10.358263 9.676418 10.560770 43 H 2.933861 4.309152 4.265563 5.311129 5.296179 44 H 9.732514 8.151779 10.447829 8.987460 10.109508 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254313 3.315310 0.000000 34 H 9.860559 2.586410 1.779276 0.000000 35 H 8.209488 3.061822 4.262401 4.716025 0.000000 36 H 9.948451 2.505693 4.735634 4.530746 1.776280 37 H 9.061020 2.487798 4.900107 4.856847 1.774644 38 H 8.573000 4.032778 2.551115 3.470921 3.471071 39 H 10.371390 4.285236 4.506256 4.628187 3.475862 40 H 13.875749 4.519556 6.127138 4.669929 6.483465 41 H 12.857395 5.783726 6.574139 6.173506 5.530227 42 H 11.839561 4.719932 3.649177 2.548088 6.703199 43 H 6.631089 5.175624 4.582821 5.225087 5.926550 44 H 11.093452 6.855924 4.776514 5.183204 7.044361 45 H 4.584413 6.847276 5.922266 7.009764 6.633279 46 H 4.601479 5.550369 4.326317 5.843810 3.811785 47 H 2.671109 8.960847 7.679336 9.041089 8.128088 48 H 2.673002 8.033470 6.550639 8.193950 6.060844 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968044 4.812842 0.000000 39 H 3.090804 4.641438 2.413448 0.000000 40 H 5.004391 6.210146 6.009138 4.953679 0.000000 41 H 4.483356 6.254676 4.749605 2.504938 4.301250 42 H 6.199538 7.013000 4.499669 5.237226 4.204098 43 H 6.850910 5.680139 6.555625 8.257517 9.355005 44 H 7.085544 8.241594 3.658949 4.495534 6.698035 45 H 7.966144 6.713265 7.401885 9.220411 11.195451 46 H 5.504488 4.984672 4.192081 5.839706 9.393571 47 H 9.695150 8.521304 8.735851 10.632251 13.276070 48 H 7.813714 7.251164 6.270345 7.896642 11.817909 41 42 43 44 45 41 H 0.000000 42 H 6.003686 0.000000 43 H 10.426753 7.554462 0.000000 44 H 5.441008 4.163721 9.271370 0.000000 45 H 11.588569 9.308056 2.291569 10.231727 0.000000 46 H 8.329003 7.866813 4.771076 7.348416 4.296628 47 H 13.103847 11.201902 4.726096 11.404338 2.462559 48 H 10.348266 10.060814 6.330362 8.927314 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864656 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3648959960 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3105521022 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3178 636. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1332 231. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000409 -0.000000859 -0.000000677 2 9 0.000000227 -0.000000250 0.000000255 3 9 -0.000000216 0.000000906 0.000000914 4 8 -0.000000182 0.000000446 0.000000263 5 7 0.000000487 -0.000000002 0.000000960 6 7 0.000000073 -0.000000162 -0.000000722 7 7 0.000000138 0.000000379 0.000001390 8 7 0.000000445 0.000000407 0.000001901 9 7 -0.000000091 -0.000000089 -0.000001152 10 6 -0.000000000 0.000000082 0.000000093 11 6 -0.000000208 -0.000000017 -0.000000263 12 6 0.000000105 -0.000000136 0.000000588 13 6 -0.000000106 0.000000284 0.000000388 14 6 -0.000000264 0.000000322 -0.000000610 15 6 -0.000000075 -0.000000360 -0.000000306 16 6 -0.000000026 0.000000104 0.000000354 17 6 -0.000000236 0.000000717 0.000000601 18 6 0.000000142 -0.000000557 -0.000000624 19 6 0.000000184 0.000000307 0.000000764 20 6 -0.000000289 0.000000962 0.000000663 21 6 0.000000259 -0.000000455 0.000001100 22 6 0.000000304 -0.000000831 -0.000000710 23 6 -0.000000446 0.000000702 0.000000616 24 6 0.000000041 -0.000000423 -0.000000791 25 6 0.000000074 0.000000028 0.000001089 26 6 0.000000114 -0.000000769 -0.000000929 27 6 -0.000000097 -0.000000067 -0.000000686 28 6 0.000000214 -0.000000632 -0.000001053 29 6 -0.000000206 0.000000027 -0.000000772 30 6 -0.000000058 -0.000000247 -0.000001021 31 6 -0.000000302 -0.000000258 -0.000000914 32 1 0.000000057 -0.000000186 -0.000000376 33 1 0.000000261 -0.000000376 0.000000356 34 1 0.000000429 -0.000000422 0.000000407 35 1 -0.000000414 0.000000466 -0.000000596 36 1 -0.000000389 0.000000519 -0.000000455 37 1 -0.000000338 0.000000193 -0.000000903 38 1 -0.000000131 0.000000359 0.000000487 39 1 -0.000000417 0.000000902 0.000000445 40 1 0.000000030 0.000000143 0.000000597 41 1 -0.000000530 0.000001257 0.000000750 42 1 0.000000560 -0.000000400 0.000001195 43 1 0.000000390 -0.000001184 -0.000000858 44 1 0.000000147 0.000000574 0.000001701 45 1 0.000000296 -0.000000979 -0.000001140 46 1 -0.000000218 0.000000150 -0.000000461 47 1 0.000000175 -0.000000862 -0.000001264 48 1 -0.000000322 0.000000288 -0.000000595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001901 RMS 0.000000595 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 0.000000047 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= -1.82D-12 DEPred=-1.52D-11 R= 1.19D-01 Trust test= 1.19D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-3.84572224D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664431D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 -0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 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-0.00000 0.00000 -0.00001 -0.00001 0.02595 D103 0.00896 0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11844 -0.00000 0.00000 -0.00000 -0.00000 -3.11844 D105 3.13140 0.00000 0.00000 0.00000 0.00000 3.13140 D106 -0.00692 -0.00000 0.00000 0.00000 0.00000 -0.00692 D107 -0.00746 0.00000 0.00000 0.00000 0.00000 -0.00746 D108 3.13740 -0.00000 0.00000 0.00000 0.00000 3.13740 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13922 -0.00000 0.00000 -0.00000 -0.00000 -3.13922 D111 3.12324 0.00000 0.00000 0.00000 0.00000 3.12324 D112 -0.01164 0.00000 0.00000 0.00000 0.00000 -0.01164 D113 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13818 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D116 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00007 D117 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D119 3.13304 0.00000 0.00000 0.00000 0.00000 3.13304 D120 -0.00560 0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.205598D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664396 2.622767 2 9 0 -3.555854 -0.969128 1.768337 3 9 0 -6.961811 -0.892984 -1.449288 4 8 0 -0.770954 0.251596 -1.224663 5 7 0 -2.109162 1.983784 0.749147 6 7 0 1.548944 -1.080075 0.259549 7 7 0 -1.832919 2.689719 -0.368490 8 7 0 -3.694815 3.487533 0.625654 9 7 0 8.590532 0.979993 -1.725806 10 6 0 -1.492861 -0.226082 -0.115076 11 6 0 -0.877928 -1.596627 0.293741 12 6 0 -1.355128 0.789131 1.047530 13 6 0 -2.971501 -0.419448 -0.464913 14 6 0 -0.803467 -2.546279 -0.903098 15 6 0 0.481907 -1.425985 0.908978 16 6 0 -3.932428 -0.776905 0.480845 17 6 0 -3.422346 -0.231626 -1.772448 18 6 0 2.645811 -0.977209 1.082635 19 6 0 -5.275402 -0.941794 0.182407 20 6 0 -4.759810 -0.387371 -2.124196 21 6 0 -3.227286 2.461608 1.316813 22 6 0 2.399120 -1.256208 2.404360 23 6 0 -5.667103 -0.739843 -1.134731 24 6 0 3.931035 -0.573824 0.499593 25 6 0 -2.812049 3.580253 -0.395611 26 6 0 5.129828 -0.655461 1.223759 27 6 0 3.964128 -0.089741 -0.816946 28 6 0 6.329466 -0.255662 0.656733 29 6 0 5.158991 0.311278 -1.394565 30 6 0 6.349583 0.232044 -0.658456 31 6 0 7.584882 0.644219 -1.247513 32 1 0 -1.542632 -2.019850 1.054483 33 1 0 -0.300450 1.052195 1.158489 34 1 0 -1.726033 0.385127 1.988282 35 1 0 -0.126062 -2.143094 -1.657139 36 1 0 -1.792346 -2.676701 -1.350655 37 1 0 -0.432892 -3.524753 -0.586516 38 1 0 -0.969629 1.204764 -1.298564 39 1 0 -2.689632 0.037792 -2.525143 40 1 0 -5.988799 -1.215296 0.951091 41 1 0 -5.101275 -0.239683 -3.142958 42 1 0 -3.649759 2.040202 2.217963 43 1 0 3.081134 -1.233113 3.242841 44 1 0 -2.880763 4.322622 -1.178473 45 1 0 5.131363 -1.047002 2.236285 46 1 0 3.035149 -0.032124 -1.374383 47 1 0 7.254500 -0.322853 1.220369 48 1 0 5.179385 0.688074 -2.412243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443495 0.000000 3 F 8.753987 4.686091 0.000000 4 O 4.558926 4.266601 6.299780 0.000000 5 N 4.998838 3.442580 6.054512 2.947406 0.000000 6 N 2.562469 5.324257 8.682631 3.059112 4.796737 7 N 5.879788 4.574025 6.348970 2.793787 1.350469 8 N 7.090680 4.602919 5.845303 4.737502 2.188791 9 N 9.348452 12.788385 15.667159 9.403145 11.027984 10 C 3.819709 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120813 6.367644 2.394352 3.813486 12 C 3.595587 2.907617 6.363843 2.406878 1.443882 13 C 4.992525 2.372978 4.137125 2.422793 2.827206 14 C 3.952137 4.147240 6.399758 2.816481 4.995620 15 C 1.750776 4.153400 7.826522 2.989375 4.285524 16 C 5.224042 1.355136 3.593890 3.736507 3.319290 17 C 6.226582 3.619240 3.615195 2.750173 3.604294 18 C 2.538183 6.239463 9.936001 4.302077 5.611458 19 C 6.539888 2.339395 2.347080 4.867656 4.348020 20 C 7.383137 4.115794 2.357955 4.138648 4.572134 21 C 5.877052 3.475886 5.731603 4.168551 1.341924 22 C 1.713894 5.995719 10.129638 5.049025 5.793262 23 C 7.492605 3.596909 1.341143 4.996330 4.860668 24 C 3.977812 7.603912 11.070415 5.075734 6.564115 25 C 7.021221 5.092425 6.191980 3.991660 2.086440 26 C 4.708228 8.708388 12.385852 6.452655 7.719705 27 C 4.964739 8.000446 10.973659 4.764845 6.605831 28 C 6.082118 9.973177 13.472177 7.362943 8.731214 29 C 6.284175 9.359055 12.180602 5.932679 7.760079 30 C 6.762409 10.268876 13.382238 7.143040 8.752159 31 C 8.187733 11.653937 14.629080 8.365087 9.987771 32 H 2.799489 2.380476 6.075046 3.308996 4.055030 33 H 3.259630 3.880118 7.413363 2.557684 2.075297 34 H 3.275451 2.287057 6.392482 3.354552 2.058628 35 H 4.394584 4.987540 6.952225 2.517431 5.172428 36 H 4.823997 3.969115 5.469437 3.103874 5.121490 37 H 3.893217 4.672199 7.092064 3.844780 5.910826 38 H 5.153870 4.562921 6.350552 0.976454 2.469519 39 H 6.420448 4.494241 4.502813 2.327720 3.852895 40 H 6.956525 2.578316 2.610068 5.840512 5.032542 41 H 8.336566 5.200119 2.599406 4.761605 5.389344 42 H 5.765103 3.044183 5.746477 4.830973 2.129329 43 H 2.451459 6.803929 11.090198 6.082889 6.595916 44 H 7.966713 6.094429 6.628034 4.585486 3.127499 45 H 4.442547 8.700159 12.643260 6.964328 7.988895 46 H 4.885519 7.361792 10.034236 3.819599 5.919223 47 H 6.788877 10.843509 14.476036 8.409286 9.655092 48 H 7.107345 9.824865 12.281517 6.083371 8.049607 6 7 8 9 10 6 N 0.000000 7 N 5.103213 0.000000 8 N 6.963770 2.256432 0.000000 9 N 7.600623 10.649592 12.757228 0.000000 10 C 3.181545 2.946482 4.380436 10.282212 0.000000 11 C 2.481473 4.441095 5.821829 10.018447 1.556813 12 C 3.542384 2.417774 3.596316 10.326857 1.549607 13 C 4.625548 3.312489 4.120317 11.714473 1.531715 14 C 3.005884 5.362952 6.863225 10.067704 2.545497 15 C 1.296140 4.891766 6.455071 8.858929 2.527482 16 C 5.494208 4.140869 4.273507 12.836686 2.570995 17 C 5.437151 3.609936 4.433653 12.073916 2.543586 18 C 1.375198 5.967508 7.768287 6.859861 4.373477 19 C 6.826184 5.034090 4.723733 14.127940 3.861135 20 C 6.779562 4.595397 4.869370 13.426095 3.838689 21 C 6.039346 2.199213 1.322424 12.292824 3.504599 22 C 2.313879 6.416323 7.924829 7.771258 4.749340 23 C 7.357385 5.200961 4.985939 14.373148 4.327580 24 C 2.447093 6.680378 8.640839 5.392371 5.469679 25 C 6.416086 1.323813 1.353091 11.770710 4.038211 26 C 3.732656 7.887036 9.767110 4.832299 6.770292 27 C 2.823599 6.444553 8.575394 4.834664 5.503629 28 C 4.867320 8.737900 10.700406 3.509381 7.860367 29 C 4.207659 7.456314 9.620798 3.511748 6.795070 30 C 5.060684 8.548543 10.636591 2.592396 7.874583 31 C 6.455771 9.677383 11.782392 1.163117 9.189410 32 H 3.327603 4.928403 5.928494 10.927492 2.141949 33 H 2.962251 2.713229 4.211472 9.347403 2.162824 34 H 3.982563 3.298021 3.918900 10.980885 2.202740 35 H 2.758505 5.284890 7.046353 9.259449 2.814432 36 H 4.038092 5.455709 6.747070 11.014368 2.760775 37 H 3.258827 6.373954 7.828260 10.149527 3.496716 38 H 3.740511 1.953304 4.042311 9.572342 1.929180 39 H 5.193232 3.523893 4.778977 11.347633 2.703758 40 H 7.570607 5.853356 5.242601 14.984724 4.725327 41 H 7.517229 5.192419 5.483858 13.818882 4.710510 42 H 6.371658 3.226844 2.152265 12.903568 3.902733 43 H 3.357239 7.251086 8.663004 7.742013 5.762911 44 H 7.132977 2.102480 2.148239 11.960910 4.873171 45 H 4.091736 8.321608 10.052739 5.636731 7.076945 46 H 2.444737 5.667304 7.853696 5.657752 4.703865 47 H 5.835232 9.704703 11.608628 3.487455 8.849243 48 H 4.841996 7.573369 9.788627 3.491752 7.115583 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488144 0.000000 16 C 3.168110 3.068562 1.394853 3.851802 4.482294 17 C 3.550553 3.642474 1.395775 3.601655 4.884643 18 C 3.663710 4.373637 5.853221 4.278157 2.216762 19 C 4.447357 4.371852 2.449455 4.873490 5.823140 20 C 4.730510 4.799569 2.439733 4.669541 6.144466 21 C 4.799523 2.524810 3.397124 5.990144 5.388675 22 C 3.912754 4.485396 6.146256 4.781226 2.437355 23 C 5.070583 5.068842 2.795994 5.193440 6.515970 24 C 4.920836 5.486474 6.971305 5.317295 3.576347 25 C 5.569212 3.463472 4.003478 6.467328 6.133068 26 C 6.151736 6.646244 8.278819 6.580478 4.721860 27 C 5.191323 5.704662 6.952379 5.363950 4.109771 28 C 7.340060 7.765134 9.369787 7.652368 5.968855 29 C 6.552471 6.973228 8.216027 6.630088 5.495408 30 C 7.515826 7.910961 9.345828 7.677567 6.295675 31 C 8.889096 9.231035 10.638659 8.981219 7.706391 32 H 1.095297 2.815241 2.628976 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610693 34 H 2.741915 1.088946 2.866478 4.219520 3.052872 35 H 2.160986 4.174180 3.533961 1.090877 2.732916 36 H 2.169506 4.237268 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734627 38 H 3.223606 2.413610 2.709341 3.775490 3.728410 39 H 3.728230 3.887081 2.129099 3.586930 4.898417 40 H 5.167061 5.049548 3.426738 5.665439 6.474272 41 H 5.611493 5.714216 3.426394 5.367356 6.999816 42 H 4.961069 2.863638 3.702396 6.235239 5.549645 43 H 4.950101 5.346894 7.144500 5.831238 3.498585 44 H 6.419990 4.446146 4.796314 7.181420 6.979362 45 H 6.339333 6.845370 8.564268 6.879372 4.850032 46 H 4.532381 5.080812 6.087446 4.612814 3.698057 47 H 8.283570 8.682861 10.364391 8.624591 6.868907 48 H 7.016642 7.394600 8.453144 6.966568 6.129116 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091655 2.427681 0.000000 21 C 3.418192 4.103059 6.809813 4.130956 4.722907 22 C 6.634617 7.237746 1.373191 7.995888 8.515455 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866107 7.703991 1.467808 9.219246 9.080188 25 C 4.583476 4.098606 7.262499 5.181807 4.745927 26 C 9.093467 9.071746 2.508741 10.461129 10.444405 27 C 8.031939 7.449370 2.476685 9.332396 8.826357 28 C 10.276629 10.049843 3.777743 11.634807 11.433414 29 C 9.346400 8.606793 3.756700 10.627022 9.970109 30 C 10.394023 9.846145 4.267508 11.714317 11.222775 31 C 11.732657 11.054490 5.696758 13.036374 12.418703 32 H 2.754105 3.837005 4.316358 3.981996 4.808244 33 H 4.122629 4.470439 3.578364 5.447832 5.721386 34 H 2.913909 4.171445 4.667887 4.197610 5.168465 35 H 4.574480 3.812151 4.068038 5.598460 4.977180 36 H 3.397582 2.968704 5.339139 4.182328 3.826910 37 H 4.575662 4.603038 4.330642 5.541916 5.561461 38 H 3.983903 2.881598 4.847940 5.033952 4.193093 39 H 3.353242 1.084438 6.520217 3.869964 2.151084 40 H 2.154526 3.869361 8.638893 1.083796 3.413687 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321683 4.597424 7.073042 3.959609 5.097025 43 H 7.551608 8.273533 2.218441 8.904090 9.539432 44 H 5.464843 4.624640 7.983974 5.941411 5.158415 45 H 9.236169 9.481599 2.741122 10.608027 10.829783 46 H 7.248703 6.472828 2.661148 8.503903 7.838993 47 H 11.220536 11.088748 4.656949 12.588047 12.471324 48 H 9.671673 8.674386 4.626699 10.894552 10.001358 21 22 23 24 25 21 C 0.000000 22 C 6.830911 0.000000 23 C 4.712968 8.823591 0.000000 24 C 7.818135 2.537824 9.737701 0.000000 25 C 2.087147 7.641170 5.230762 7.970377 0.000000 26 C 8.919984 3.035043 11.051847 1.402920 9.145328 27 C 7.923303 3.766525 9.658376 1.403105 7.717704 28 C 9.957448 4.416211 12.139253 2.424540 9.969402 29 C 9.072217 4.950327 10.880105 2.424689 8.673038 30 C 10.029409 5.215544 12.065328 2.799978 9.757821 31 C 11.259735 6.621173 13.324544 4.229256 10.837076 32 H 4.794824 4.235886 4.841728 5.688578 5.922444 33 H 3.252365 3.764120 6.105017 4.580780 3.887728 34 H 2.648849 4.459147 5.152747 5.927748 4.131731 35 H 6.298035 4.864040 5.739787 4.855320 6.446912 36 H 5.964616 5.803992 4.337256 6.372016 6.411036 37 H 6.875159 4.702332 5.954262 5.378799 7.495195 38 H 3.676528 5.578217 5.086709 5.514821 3.138914 39 H 4.574338 7.202071 3.376877 7.304541 4.135084 40 H 4.612952 8.512981 2.163377 9.950801 5.907846 41 H 5.540610 9.384135 2.145529 9.744867 5.232627 42 H 1.080805 6.891298 4.799885 8.200875 3.147107 43 H 7.560205 1.081076 9.794800 2.946592 8.434241 44 H 3.132077 8.475683 5.778768 8.555214 1.081067 45 H 9.111683 2.745390 11.316579 2.163512 9.562225 46 H 7.258052 4.022663 8.734271 2.146586 6.942405 47 H 10.845753 5.084064 13.141089 3.409975 10.917007 48 H 9.366077 5.891501 11.014413 3.410213 8.734674 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812631 6.127966 8.077159 7.506247 8.384047 33 H 5.692826 4.836630 6.776285 6.072276 6.942397 34 H 6.976399 6.361818 8.189915 7.671549 8.499660 35 H 6.175516 4.653153 7.112682 5.833067 6.969406 36 H 7.656990 6.333576 8.709470 7.566440 8.673577 37 H 6.515657 5.584459 7.613285 6.829145 7.753752 38 H 6.857545 5.123442 7.696287 6.194152 7.411261 39 H 8.699357 6.870714 9.568416 7.934348 9.231990 40 H 11.136051 10.171213 12.359094 11.493726 12.526815 41 H 11.131781 9.360253 12.045736 10.422739 11.726782 42 H 9.237758 8.468683 10.358251 9.676446 10.560779 43 H 2.933858 4.309159 4.265563 5.311137 5.296184 44 H 9.732502 8.151821 10.447823 8.987504 10.109527 45 H 1.085595 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254318 3.315312 0.000000 34 H 9.860560 2.586413 1.779276 0.000000 35 H 8.209481 3.061822 4.262399 4.716026 0.000000 36 H 9.948445 2.505693 4.735633 4.530749 1.776280 37 H 9.061013 2.487797 4.900107 4.856847 1.774644 38 H 8.573009 4.032778 2.551115 3.470923 3.471071 39 H 10.371390 4.285232 4.506256 4.628192 3.475857 40 H 13.875752 4.519557 6.127140 4.669935 6.483468 41 H 12.857394 5.783722 6.574140 6.173513 5.530223 42 H 11.839571 4.719925 3.649179 2.548087 6.703195 43 H 6.631094 5.175624 4.582823 5.225081 5.926548 44 H 11.093474 6.855920 4.776516 5.183204 7.044358 45 H 4.584413 6.847284 5.922235 7.009734 6.633301 46 H 4.601479 5.550362 4.326362 5.843840 3.811745 47 H 2.671109 8.960851 7.679314 9.041068 8.128101 48 H 2.673002 8.033465 6.550673 8.193973 6.060814 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968041 4.812841 0.000000 39 H 3.090795 4.641431 2.413447 0.000000 40 H 5.004394 6.210148 6.009135 4.953679 0.000000 41 H 4.483349 6.254669 4.749602 2.504938 4.301250 42 H 6.199532 7.012993 4.499668 5.237226 4.204086 43 H 6.850909 5.680138 6.555630 8.257516 9.355005 44 H 7.085536 8.241589 3.658947 4.495533 6.698019 45 H 7.966165 6.713299 7.401872 9.220408 11.195447 46 H 5.504458 4.984627 4.192122 5.839713 9.393581 47 H 9.695163 8.521326 8.735843 10.632247 13.276067 48 H 7.813687 7.251128 6.270377 7.896647 11.817918 41 42 43 44 45 41 H 0.000000 42 H 6.003686 0.000000 43 H 10.426751 7.554461 0.000000 44 H 5.441002 4.163721 9.271377 0.000000 45 H 11.588567 9.308021 2.291556 10.231696 0.000000 46 H 8.329006 7.866859 4.771084 7.348484 4.296628 47 H 13.103844 11.201879 4.726093 11.404318 2.462558 48 H 10.348268 10.060857 6.330371 8.927381 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864659 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3649323093 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3105883963 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 1451. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1453 415. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 1451. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2815 2466. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000196 -0.000000675 -0.000000493 2 9 0.000000252 -0.000000293 0.000000369 3 9 -0.000000315 0.000000901 0.000000871 4 8 -0.000000124 0.000000372 0.000000188 5 7 0.000000135 -0.000000111 0.000000858 6 7 -0.000000083 -0.000000158 -0.000000384 7 7 0.000000073 0.000000027 0.000000788 8 7 0.000000164 -0.000000249 0.000001333 9 7 -0.000000292 -0.000000158 -0.000001039 10 6 -0.000000030 0.000000163 0.000000248 11 6 0.000000062 -0.000000045 -0.000000329 12 6 0.000000329 -0.000000272 0.000000369 13 6 -0.000000069 0.000000365 0.000000408 14 6 -0.000000352 0.000000288 -0.000000582 15 6 0.000000175 -0.000000374 -0.000000612 16 6 0.000000046 0.000000150 0.000000471 17 6 -0.000000361 0.000000763 0.000000403 18 6 0.000000115 -0.000000429 -0.000000771 19 6 -0.000000192 0.000000314 0.000000461 20 6 -0.000000429 0.000000917 0.000000693 21 6 0.000000554 0.000000082 0.000001429 22 6 0.000000347 -0.000000993 -0.000000800 23 6 -0.000000070 0.000000722 0.000000788 24 6 0.000000047 -0.000000442 -0.000000774 25 6 0.000000466 0.000000578 0.000001913 26 6 0.000000097 -0.000000727 -0.000001063 27 6 -0.000000196 -0.000000084 -0.000000548 28 6 0.000000010 -0.000000738 -0.000000929 29 6 -0.000000360 0.000000030 -0.000000783 30 6 -0.000000172 -0.000000319 -0.000000846 31 6 0.000000263 -0.000000052 -0.000001246 32 1 0.000000012 -0.000000215 -0.000000269 33 1 0.000000280 -0.000000297 0.000000377 34 1 0.000000313 -0.000000503 0.000000413 35 1 -0.000000410 0.000000476 -0.000000568 36 1 -0.000000408 0.000000489 -0.000000479 37 1 -0.000000333 0.000000182 -0.000000948 38 1 -0.000000096 0.000000483 0.000000557 39 1 -0.000000383 0.000000906 0.000000471 40 1 0.000000117 0.000000137 0.000000659 41 1 -0.000000499 0.000001255 0.000000794 42 1 0.000000471 -0.000000395 0.000001220 43 1 0.000000491 -0.000001168 -0.000000824 44 1 0.000000110 0.000000500 0.000001741 45 1 0.000000313 -0.000001063 -0.000001114 46 1 -0.000000195 0.000000194 -0.000000496 47 1 0.000000245 -0.000000900 -0.000001244 48 1 -0.000000314 0.000000363 -0.000000677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001913 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000373 RMS 0.000000058 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= 3.55D-11 DEPred=-1.21D-11 R=-2.94D+00 Trust test=-2.94D+00 RLast= 8.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-6.68337870D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664418D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003056 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 -0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 -0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 -0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A4 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 -0.00000 0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 -0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 -0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 0.00000 0.00000 0.00000 0.00000 1.93689 A12 1.92264 0.00000 0.00000 -0.00000 -0.00000 1.92264 A13 1.90726 -0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 -0.00000 0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 -0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88471 -0.00000 0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 -0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 0.00000 0.00000 -0.00000 -0.00000 1.90272 A23 1.88349 0.00000 0.00000 -0.00000 -0.00000 1.88349 A24 1.89623 0.00000 0.00000 0.00000 0.00000 1.89623 A25 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90749 -0.00000 0.00000 0.00000 0.00000 1.90749 A27 2.14424 -0.00000 0.00000 -0.00000 -0.00000 2.14424 A28 2.10457 0.00000 0.00000 0.00000 0.00000 2.10457 A29 2.03435 -0.00000 0.00000 0.00000 0.00000 2.03435 A30 1.91942 -0.00000 0.00000 -0.00000 -0.00000 1.91942 A31 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A32 1.92369 0.00000 0.00000 0.00000 0.00000 1.92369 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89485 -0.00000 0.00000 -0.00000 -0.00000 1.89485 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A38 2.17768 0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04553 0.00000 0.00000 -0.00000 -0.00000 2.04553 A41 2.15578 -0.00000 0.00000 -0.00000 -0.00000 2.15577 A42 2.13192 -0.00000 0.00000 -0.00000 -0.00000 2.13191 A43 2.05488 -0.00000 0.00000 -0.00000 -0.00000 2.05488 A44 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637 A45 2.00160 -0.00000 0.00000 0.00000 0.00000 2.00160 A46 2.07282 0.00000 0.00000 0.00000 0.00000 2.07282 A47 2.20865 -0.00000 0.00000 -0.00000 -0.00000 2.20865 A48 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 A49 2.11211 -0.00000 0.00000 -0.00000 -0.00000 2.11211 A50 2.12194 0.00000 0.00000 0.00000 0.00000 2.12194 A51 2.06741 0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12322 -0.00000 0.00000 0.00000 0.00000 2.12322 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 1.92807 -0.00000 0.00000 -0.00000 -0.00000 1.92807 A55 2.14072 0.00000 0.00000 0.00000 0.00000 2.14073 A56 2.21437 -0.00000 0.00000 -0.00000 -0.00000 2.21437 A57 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A58 2.11025 0.00000 0.00000 0.00000 0.00000 2.11025 A59 2.25088 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A60 2.06926 -0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08615 -0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A63 2.12607 -0.00000 0.00000 -0.00000 -0.00000 2.12607 A64 2.08080 -0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.07631 0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 0.00000 0.00000 0.00000 0.00000 2.00532 A67 2.12209 -0.00000 0.00000 0.00000 0.00000 2.12209 A68 2.15574 -0.00000 0.00000 -0.00000 -0.00000 2.15574 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 -0.00000 0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 -0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 -0.00000 0.00000 -0.00000 -0.00000 2.10427 A75 2.09013 -0.00000 0.00000 -0.00000 -0.00000 2.09013 A76 2.10304 0.00000 0.00000 0.00000 0.00000 2.10304 A77 2.08999 -0.00000 0.00000 0.00000 0.00000 2.08999 A78 2.09068 -0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10278 0.00000 0.00000 0.00000 0.00000 2.10278 A80 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A81 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A82 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A83 2.09586 0.00000 0.00000 -0.00000 -0.00000 2.09586 A84 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D1 0.00526 -0.00000 0.00000 -0.00001 -0.00001 0.00525 D2 -3.12107 -0.00000 0.00000 -0.00000 -0.00000 -3.12107 D3 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00477 D4 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12494 D5 -2.84355 0.00000 0.00000 0.00001 0.00001 -2.84354 D6 -0.75946 0.00000 0.00000 0.00001 0.00001 -0.75946 D7 1.35325 0.00000 0.00000 0.00001 0.00001 1.35326 D8 3.00371 0.00000 0.00000 0.00001 0.00001 3.00372 D9 0.01494 0.00000 0.00000 0.00000 0.00000 0.01494 D10 -1.01660 0.00000 0.00000 0.00000 0.00000 -1.01660 D11 1.06003 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0.00001 0.02596 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D104 -3.11844 0.00000 0.00000 0.00001 0.00001 -3.11844 D105 3.13140 -0.00000 0.00000 -0.00000 -0.00000 3.13140 D106 -0.00692 0.00000 0.00000 -0.00000 -0.00000 -0.00692 D107 -0.00746 -0.00000 0.00000 -0.00000 -0.00000 -0.00746 D108 3.13740 0.00000 0.00000 -0.00000 -0.00000 3.13740 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13922 D111 3.12324 -0.00000 0.00000 -0.00000 -0.00000 3.12324 D112 -0.01164 -0.00000 0.00000 -0.00000 -0.00000 -0.01164 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13818 D115 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00008 D117 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D118 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D119 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D120 -0.00560 -0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 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=-2.077443D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664385 2.622775 2 9 0 -3.555852 -0.969130 1.768340 3 9 0 -6.961814 -0.892989 -1.449280 4 8 0 -0.770954 0.251582 -1.224668 5 7 0 -2.109159 1.983784 0.749129 6 7 0 1.548942 -1.080076 0.259553 7 7 0 -1.832912 2.689711 -0.368512 8 7 0 -3.694801 3.487544 0.625631 9 7 0 8.590527 0.980012 -1.725799 10 6 0 -1.492861 -0.226088 -0.115078 11 6 0 -0.877929 -1.596631 0.293748 12 6 0 -1.355128 0.789131 1.047521 13 6 0 -2.971502 -0.419454 -0.464913 14 6 0 -0.803469 -2.546291 -0.903084 15 6 0 0.481906 -1.425985 0.908984 16 6 0 -3.932427 -0.776908 0.480848 17 6 0 -3.422349 -0.231635 -1.772448 18 6 0 2.645809 -0.977207 1.082638 19 6 0 -5.275403 -0.941796 0.182413 20 6 0 -4.759814 -0.387379 -2.124192 21 6 0 -3.227276 2.461621 1.316796 22 6 0 2.399120 -1.256202 2.404364 23 6 0 -5.667105 -0.739849 -1.134725 24 6 0 3.931032 -0.573822 0.499594 25 6 0 -2.812032 3.580255 -0.395633 26 6 0 5.129833 -0.655512 1.223741 27 6 0 3.964116 -0.089684 -0.816924 28 6 0 6.329471 -0.255710 0.656717 29 6 0 5.158978 0.311339 -1.394542 30 6 0 6.349579 0.232054 -0.658452 31 6 0 7.584878 0.644234 -1.247507 32 1 0 -1.542633 -2.019848 1.054493 33 1 0 -0.300450 1.052195 1.158483 34 1 0 -1.726038 0.385133 1.988274 35 1 0 -0.126066 -2.143111 -1.657129 36 1 0 -1.792349 -2.676716 -1.350639 37 1 0 -0.432894 -3.524764 -0.586497 38 1 0 -0.969623 1.204752 -1.298572 39 1 0 -2.689635 0.037781 -2.525143 40 1 0 -5.988798 -1.215296 0.951099 41 1 0 -5.101281 -0.239693 -3.142954 42 1 0 -3.649752 2.040224 2.217949 43 1 0 3.081136 -1.233099 3.242843 44 1 0 -2.880744 4.322620 -1.178499 45 1 0 5.131374 -1.047103 2.236249 46 1 0 3.035131 -0.032028 -1.374347 47 1 0 7.254512 -0.322943 1.220337 48 1 0 5.179366 0.688180 -2.412204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443491 0.000000 3 F 8.753987 4.686091 0.000000 4 O 4.558926 4.266602 6.299781 0.000000 5 N 4.998838 3.442588 6.054509 2.947404 0.000000 6 N 2.562470 5.324253 8.682631 3.059108 4.796731 7 N 5.879786 4.574033 6.348971 2.793785 1.350469 8 N 7.090679 4.602937 5.845314 4.737503 2.188791 9 N 9.348450 12.788380 15.667160 9.403141 11.027969 10 C 3.819709 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120809 6.367646 2.394353 3.813486 12 C 3.595586 2.907618 6.363841 2.406878 1.443882 13 C 4.992525 2.372978 4.137125 2.422793 2.827205 14 C 3.952138 4.147234 6.399761 2.816481 4.995619 15 C 1.750776 4.153396 7.826523 2.989375 4.285522 16 C 5.224041 1.355136 3.593891 3.736508 3.319293 17 C 6.226584 3.619240 3.615195 2.750174 3.604289 18 C 2.538183 6.239459 9.936001 4.302076 5.611454 19 C 6.539887 2.339395 2.347080 4.867657 4.348021 20 C 7.383138 4.115795 2.357955 4.138649 4.572129 21 C 5.877052 3.475903 5.731610 4.168553 1.341924 22 C 1.713894 5.995717 10.129639 5.049026 5.793263 23 C 7.492605 3.596909 1.341144 4.996331 4.860665 24 C 3.977811 7.603908 11.070414 5.075731 6.564109 25 C 7.021219 5.092441 6.191992 3.991662 2.086440 26 C 4.708228 8.708391 12.385853 6.452660 7.719725 27 C 4.964737 8.000433 10.973655 4.764830 6.605790 28 C 6.082118 9.973178 13.472179 7.362947 8.731229 29 C 6.284172 9.359043 12.180599 5.932666 7.760040 30 C 6.762408 10.268871 13.382238 7.143036 8.752147 31 C 8.187732 11.653932 14.629081 8.365084 9.987758 32 H 2.799488 2.380470 6.075048 3.308997 4.055030 33 H 3.259626 3.880118 7.413361 2.557687 2.075297 34 H 3.275454 2.287054 6.392474 3.354552 2.058627 35 H 4.394585 4.987534 6.952227 2.517430 5.172426 36 H 4.823997 3.969109 5.469441 3.103876 5.121490 37 H 3.893218 4.672193 7.092068 3.844780 5.910826 38 H 5.153867 4.562925 6.350557 0.976455 2.469516 39 H 6.420451 4.494241 4.502813 2.327721 3.852887 40 H 6.956522 2.578315 2.610069 5.840513 5.032545 41 H 8.336568 5.200119 2.599406 4.761607 5.389337 42 H 5.765105 3.044203 5.746482 4.830976 2.129330 43 H 2.451461 6.803928 11.090199 6.082889 6.595916 44 H 7.966710 6.094444 6.628049 4.585488 3.127499 45 H 4.442548 8.700167 12.643262 6.964338 7.988937 46 H 4.885517 7.361773 10.034230 3.819571 5.919153 47 H 6.788878 10.843515 14.476040 8.409295 9.655121 48 H 7.107342 9.824849 12.281513 6.083351 8.049547 6 7 8 9 10 6 N 0.000000 7 N 5.103205 0.000000 8 N 6.963764 2.256432 0.000000 9 N 7.600625 10.649572 12.757202 0.000000 10 C 3.181542 2.946481 4.380440 10.282208 0.000000 11 C 2.481472 4.441094 5.821833 10.018449 1.556813 12 C 3.542380 2.417774 3.596316 10.326848 1.549606 13 C 4.625547 3.312490 4.120325 11.714471 1.531716 14 C 3.005886 5.362950 6.863230 10.067713 2.545497 15 C 1.296140 4.891762 6.455070 8.858929 2.527481 16 C 5.494206 4.140873 4.273521 12.836683 2.570995 17 C 5.437152 3.609932 4.433655 12.073917 2.543586 18 C 1.375197 5.967501 7.768281 6.859861 4.373476 19 C 6.826182 5.034095 4.723748 14.127938 3.861135 20 C 6.779563 4.595394 4.869374 13.426096 3.838689 21 C 6.039341 2.199213 1.322424 12.292803 3.504603 22 C 2.313879 6.416321 7.924827 7.771256 4.749341 23 C 7.357385 5.200962 4.985949 14.373147 4.327580 24 C 2.447093 6.680368 8.640828 5.392371 5.469676 25 C 6.416078 1.323813 1.353091 11.770682 4.038215 26 C 3.732652 7.887054 9.767129 4.832300 6.770297 27 C 2.823604 6.444505 8.575344 4.834665 5.503616 28 C 4.867317 8.737912 10.700418 3.509382 7.860371 29 C 4.207663 7.456267 9.620747 3.511749 6.795058 30 C 5.060684 8.548526 10.636571 2.592397 7.874580 31 C 6.455772 9.677364 11.782368 1.163116 9.189407 32 H 3.327603 4.928403 5.928500 10.927493 2.141950 33 H 2.962247 2.713230 4.211469 9.347394 2.162824 34 H 3.982563 3.298021 3.918900 10.980880 2.202738 35 H 2.758508 5.284886 7.046356 9.259460 2.814431 36 H 4.038094 5.455709 6.747078 11.014378 2.760775 37 H 3.258830 6.373952 7.828266 10.149539 3.496716 38 H 3.740503 1.953300 4.042312 9.572330 1.929180 39 H 5.193234 3.523885 4.778974 11.347634 2.703758 40 H 7.570604 5.853362 5.242619 14.984721 4.725327 41 H 7.517231 5.192415 5.483859 13.818886 4.710510 42 H 6.371657 3.226844 2.152265 12.903551 3.902738 43 H 3.357239 7.251083 8.663001 7.742007 5.762912 44 H 7.132968 2.102480 2.148238 11.960878 4.873175 45 H 4.091727 8.321649 10.052784 5.636733 7.076955 46 H 2.444747 5.667223 7.853616 5.657753 4.703842 47 H 5.835228 9.704731 11.608658 3.487456 8.849251 48 H 4.842002 7.573298 9.788550 3.491753 7.115566 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518801 2.522062 0.000000 14 C 1.529643 3.903105 3.068516 0.000000 15 C 1.502261 2.881081 3.850548 2.488145 0.000000 16 C 3.168108 3.068561 1.394853 3.851799 4.482292 17 C 3.550557 3.642471 1.395775 3.601660 4.884645 18 C 3.663709 4.373635 5.853220 4.278158 2.216762 19 C 4.447356 4.371851 2.449456 4.873489 5.823139 20 C 4.730513 4.799565 2.439733 4.669546 6.144468 21 C 4.799528 2.524811 3.397131 5.990149 5.388676 22 C 3.912754 4.485398 6.146257 4.781226 2.437355 23 C 5.070584 5.068839 2.795994 5.193443 6.515971 24 C 4.920836 5.486470 6.971304 5.317297 3.576346 25 C 5.569215 3.463472 4.003487 6.467333 6.133066 26 C 6.151732 6.646260 8.278823 6.580464 4.721856 27 C 5.191328 5.704633 6.952370 5.363973 4.109774 28 C 7.340057 7.765146 9.369790 7.652358 5.968852 29 C 6.552475 6.973202 8.216019 6.630110 5.495410 30 C 7.515826 7.910953 9.345826 7.677574 6.295675 31 C 8.889097 9.231027 10.638658 8.981228 7.706391 32 H 1.095297 2.815239 2.628977 2.157688 2.114854 33 H 2.845615 1.092639 3.454805 4.177581 2.610691 34 H 2.741915 1.088946 2.866473 4.219518 3.052873 35 H 2.160986 4.174179 3.533960 1.090877 2.732917 36 H 2.169506 4.237267 2.696321 1.093251 3.441287 37 H 2.165775 4.704277 4.012762 1.093144 2.734629 38 H 3.223606 2.413608 2.709344 3.775492 3.728406 39 H 3.728235 3.887077 2.129099 3.586938 4.898420 40 H 5.167059 5.049547 3.426737 5.665436 6.474270 41 H 5.611497 5.714212 3.426394 5.367363 6.999819 42 H 4.961075 2.863640 3.702403 6.235246 5.549648 43 H 4.950102 5.346896 7.144501 5.831239 3.498585 44 H 6.419994 4.446146 4.796323 7.181425 6.979360 45 H 6.339323 6.845403 8.564275 6.879342 4.850024 46 H 4.532391 5.080760 6.087430 4.612858 3.698063 47 H 8.283565 8.682884 10.364398 8.624573 6.868903 48 H 7.016649 7.394559 8.453132 6.966603 6.129120 16 17 18 19 20 16 C 0.000000 17 C 2.373783 0.000000 18 C 6.608741 6.747588 0.000000 19 C 1.385581 2.785609 7.972281 0.000000 20 C 2.760894 1.391686 8.091657 2.427681 0.000000 21 C 3.418204 4.103061 6.809809 4.130968 4.722909 22 C 6.634616 7.237749 1.373191 7.995888 8.515457 23 C 2.370772 2.388284 8.606834 1.388908 1.387969 24 C 7.866104 7.703992 1.467808 9.219244 9.080188 25 C 4.583490 4.098611 7.262492 5.181822 4.745934 26 C 9.093470 9.071750 2.508740 10.461131 10.444408 27 C 8.031929 7.449365 2.476685 9.332389 8.826354 28 C 10.276631 10.049847 3.777742 11.634809 11.433417 29 C 9.346391 8.606789 3.756700 10.627015 9.970107 30 C 10.394020 9.846145 4.267507 11.714315 11.222775 31 C 11.732654 11.054491 5.696758 13.036372 12.418704 32 H 2.754103 3.837009 4.316357 3.981996 4.808248 33 H 4.122628 4.470439 3.578361 5.447831 5.721385 34 H 2.913903 4.171439 4.667890 4.197603 5.168457 35 H 4.574477 3.812155 4.068039 5.598459 4.977184 36 H 3.397580 2.968711 5.339140 4.182327 3.826917 37 H 4.575660 4.603045 4.330643 5.541916 5.561468 38 H 3.983907 2.881602 4.847933 5.033957 4.193098 39 H 3.353242 1.084438 6.520219 3.869965 2.151084 40 H 2.154525 3.869361 8.638890 1.083796 3.413688 41 H 3.845355 2.167294 8.855335 3.403135 1.084567 42 H 3.321695 4.597425 7.073041 3.959620 5.097027 43 H 7.551609 8.273536 2.218440 8.904091 9.539434 44 H 5.464857 4.624646 7.983965 5.941427 5.158424 45 H 9.236175 9.481604 2.741120 10.608032 10.829786 46 H 7.248687 6.472819 2.661148 8.503891 7.838986 47 H 11.220541 11.088754 4.656948 12.588051 12.471329 48 H 9.671660 8.674379 4.626699 10.894542 10.001353 21 22 23 24 25 21 C 0.000000 22 C 6.830911 0.000000 23 C 4.712975 8.823592 0.000000 24 C 7.818127 2.537823 9.737701 0.000000 25 C 2.087147 7.641166 5.230774 7.970364 0.000000 26 C 8.920003 3.035045 11.051849 1.402920 9.145345 27 C 7.923260 3.766520 9.658371 1.403105 7.717651 28 C 9.957460 4.416211 12.139255 2.424540 9.969411 29 C 9.072173 4.950322 10.880100 2.424688 8.672983 30 C 10.029393 5.215541 12.065327 2.799977 9.757799 31 C 11.259717 6.621171 13.324544 4.229256 10.837050 32 H 4.794829 4.235885 4.841730 5.688578 5.922449 33 H 3.252361 3.764120 6.105015 4.580776 3.887726 34 H 2.648849 4.459153 5.152739 5.927749 4.131731 35 H 6.298038 4.864041 5.739788 4.855324 6.446914 36 H 5.964624 5.803992 4.337259 6.372019 6.411044 37 H 6.875165 4.702332 5.954265 5.378801 7.495200 38 H 3.676529 5.578213 5.086713 5.514812 3.138915 39 H 4.574337 7.202074 3.376877 7.304542 4.135084 40 H 4.612966 8.512979 2.163377 9.950798 5.907863 41 H 5.540610 9.384138 2.145529 9.744869 5.232632 42 H 1.080805 6.891301 4.799890 8.200870 3.147107 43 H 7.560203 1.081076 9.794801 2.946589 8.434235 44 H 3.132076 8.475679 5.778782 8.555199 1.081067 45 H 9.111727 2.745396 11.316582 2.163512 9.562267 46 H 7.257980 4.022657 8.734263 2.146587 6.942319 47 H 10.845782 5.084066 13.141093 3.409975 10.917034 48 H 9.366011 5.891495 11.014407 3.410213 8.734593 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791790 0.000000 29 C 2.791246 1.386419 2.428840 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718017 3.719403 2.451941 2.453045 1.429281 32 H 6.812625 6.127970 8.077155 7.506251 8.384047 33 H 5.692847 4.836595 6.776300 6.072245 6.942389 34 H 6.976419 6.361795 8.189930 7.671528 8.499657 35 H 6.175503 4.653181 7.112674 5.833092 6.969414 36 H 7.656977 6.333599 8.709461 7.566462 8.673584 37 H 6.515635 5.584493 7.613270 6.829177 7.753760 38 H 6.857552 5.123410 7.696290 6.194123 7.411249 39 H 8.699361 6.870711 9.568420 7.934345 9.231992 40 H 11.136052 10.171204 12.359094 11.493718 12.526811 41 H 11.131784 9.360253 12.045740 10.422739 11.726784 42 H 9.237779 8.468645 10.358265 9.676408 10.560766 43 H 2.933862 4.309149 4.265563 5.311127 5.296178 44 H 9.732518 8.151765 10.447832 8.987446 10.109502 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876588 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876604 2.151005 3.410564 1.085385 2.157104 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254309 3.315309 0.000000 34 H 9.860556 2.586410 1.779276 0.000000 35 H 8.209491 3.061822 4.262400 4.716025 0.000000 36 H 9.948454 2.505693 4.735634 4.530746 1.776280 37 H 9.061023 2.487798 4.900106 4.856847 1.774644 38 H 8.572997 4.032778 2.551114 3.470921 3.471071 39 H 10.371392 4.285237 4.506256 4.628187 3.475864 40 H 13.875748 4.519555 6.127138 4.669928 6.483465 41 H 12.857397 5.783726 6.574139 6.173506 5.530229 42 H 11.839556 4.719932 3.649177 2.548088 6.703199 43 H 6.631088 5.175624 4.582821 5.225087 5.926550 44 H 11.093445 6.855924 4.776514 5.183204 7.044360 45 H 4.584414 6.847273 5.922275 7.009771 6.633272 46 H 4.601480 5.550371 4.326300 5.843798 3.811798 47 H 2.671110 8.960845 7.679341 9.041094 8.128084 48 H 2.673002 8.033472 6.550626 8.193940 6.060854 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968045 4.812842 0.000000 39 H 3.090806 4.641439 2.413450 0.000000 40 H 5.004391 6.210145 6.009140 4.953679 0.000000 41 H 4.483358 6.254678 4.749606 2.504938 4.301251 42 H 6.199539 7.013001 4.499669 5.237225 4.204100 43 H 6.850909 5.680139 6.555625 8.257518 9.355004 44 H 7.085545 8.241594 3.658948 4.495533 6.698038 45 H 7.966137 6.713254 7.401890 9.220413 11.195451 46 H 5.504498 4.984687 4.192067 5.839705 9.393568 47 H 9.695146 8.521298 8.735855 10.632254 13.276070 48 H 7.813722 7.251176 6.270335 7.896642 11.817906 41 42 43 44 45 41 H 0.000000 42 H 6.003685 0.000000 43 H 10.426754 7.554462 0.000000 44 H 5.441008 4.163721 9.271370 0.000000 45 H 11.588570 9.308066 2.291573 10.231738 0.000000 46 H 8.329003 7.866796 4.771073 7.348394 4.296628 47 H 13.103849 11.201909 4.726097 11.404345 2.462559 48 H 10.348267 10.060798 6.330359 8.927293 4.962018 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303947 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864657 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3650053505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3106614493 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3143 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 2813 2466. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000487 -0.000001076 -0.000000702 2 9 0.000000201 -0.000000244 0.000000260 3 9 -0.000000226 0.000000904 0.000000913 4 8 -0.000000247 0.000000417 0.000000273 5 7 0.000000463 -0.000000053 0.000001046 6 7 0.000000082 -0.000000275 -0.000000770 7 7 0.000000265 0.000000521 0.000001509 8 7 0.000000685 0.000000521 0.000002054 9 7 -0.000000096 -0.000000094 -0.000001149 10 6 0.000000008 0.000000067 0.000000068 11 6 -0.000000242 -0.000000011 -0.000000249 12 6 0.000000098 -0.000000128 0.000000595 13 6 -0.000000120 0.000000291 0.000000332 14 6 -0.000000252 0.000000334 -0.000000604 15 6 -0.000000098 -0.000000179 -0.000000289 16 6 0.000000004 0.000000113 0.000000313 17 6 -0.000000191 0.000000709 0.000000673 18 6 0.000000101 -0.000000633 -0.000000624 19 6 0.000000227 0.000000303 0.000000816 20 6 -0.000000239 0.000000968 0.000000650 21 6 0.000000135 -0.000000478 0.000000962 22 6 0.000000265 -0.000000673 -0.000000651 23 6 -0.000000488 0.000000704 0.000000601 24 6 0.000000069 -0.000000446 -0.000000782 25 6 -0.000000227 -0.000000098 0.000000923 26 6 0.000000194 -0.000000735 -0.000000949 27 6 -0.000000053 -0.000000051 -0.000000736 28 6 0.000000227 -0.000000580 -0.000001202 29 6 -0.000000053 0.000000033 -0.000000706 30 6 -0.000000042 -0.000000254 -0.000001010 31 6 -0.000000500 -0.000000317 -0.000000818 32 1 0.000000083 -0.000000199 -0.000000389 33 1 0.000000281 -0.000000378 0.000000360 34 1 0.000000431 -0.000000404 0.000000397 35 1 -0.000000416 0.000000467 -0.000000594 36 1 -0.000000386 0.000000524 -0.000000451 37 1 -0.000000338 0.000000188 -0.000000900 38 1 -0.000000148 0.000000352 0.000000467 39 1 -0.000000412 0.000000910 0.000000445 40 1 0.000000014 0.000000142 0.000000593 41 1 -0.000000538 0.000001257 0.000000743 42 1 0.000000587 -0.000000397 0.000001157 43 1 0.000000383 -0.000001173 -0.000000844 44 1 0.000000167 0.000000566 0.000001715 45 1 0.000000289 -0.000000972 -0.000001133 46 1 -0.000000239 0.000000144 -0.000000463 47 1 0.000000130 -0.000000857 -0.000001283 48 1 -0.000000327 0.000000271 -0.000000566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002054 RMS 0.000000604 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 0.000000073 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= -1.23D-11 DEPred=-2.08D-11 R= 5.91D-01 Trust test= 5.91D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-1.10111853D-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= 2.19664433D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002983 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 -0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59495 0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 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=-2.614790D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748935 -1.664401 2.622767 2 9 0 -3.555855 -0.969125 1.768338 3 9 0 -6.961811 -0.892984 -1.449288 4 8 0 -0.770955 0.251595 -1.224663 5 7 0 -2.109161 1.983785 0.749147 6 7 0 1.548945 -1.080076 0.259549 7 7 0 -1.832919 2.689720 -0.368491 8 7 0 -3.694815 3.487533 0.625654 9 7 0 8.590531 0.979996 -1.725806 10 6 0 -1.492861 -0.226082 -0.115076 11 6 0 -0.877928 -1.596627 0.293741 12 6 0 -1.355127 0.789132 1.047530 13 6 0 -2.971501 -0.419447 -0.464913 14 6 0 -0.803467 -2.546279 -0.903098 15 6 0 0.481907 -1.425986 0.908978 16 6 0 -3.932428 -0.776903 0.480846 17 6 0 -3.422346 -0.231628 -1.772448 18 6 0 2.645811 -0.977210 1.082635 19 6 0 -5.275403 -0.941792 0.182408 20 6 0 -4.759809 -0.387372 -2.124196 21 6 0 -3.227286 2.461608 1.316812 22 6 0 2.399120 -1.256210 2.404360 23 6 0 -5.667103 -0.739843 -1.134731 24 6 0 3.931035 -0.573824 0.499593 25 6 0 -2.812050 3.580252 -0.395612 26 6 0 5.129828 -0.655462 1.223758 27 6 0 3.964127 -0.089740 -0.816945 28 6 0 6.329466 -0.255663 0.656733 29 6 0 5.158990 0.311280 -1.394564 30 6 0 6.349582 0.232045 -0.658456 31 6 0 7.584882 0.644221 -1.247512 32 1 0 -1.542632 -2.019850 1.054483 33 1 0 -0.300449 1.052196 1.158488 34 1 0 -1.726031 0.385129 1.988282 35 1 0 -0.126062 -2.143094 -1.657139 36 1 0 -1.792346 -2.676700 -1.350655 37 1 0 -0.432893 -3.524754 -0.586516 38 1 0 -0.969630 1.204764 -1.298565 39 1 0 -2.689631 0.037790 -2.525142 40 1 0 -5.988800 -1.215292 0.951092 41 1 0 -5.101274 -0.239686 -3.142958 42 1 0 -3.649758 2.040203 2.217963 43 1 0 3.081134 -1.233115 3.242841 44 1 0 -2.880765 4.322621 -1.178475 45 1 0 5.131363 -1.047005 2.236284 46 1 0 3.035148 -0.032122 -1.374381 47 1 0 7.254501 -0.322855 1.220369 48 1 0 5.179385 0.688078 -2.412242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443498 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558928 4.266601 6.299779 0.000000 5 N 4.998843 3.442579 6.054512 2.947406 0.000000 6 N 2.562469 5.324259 8.682631 3.059112 4.796737 7 N 5.879793 4.574024 6.348970 2.793788 1.350469 8 N 7.090684 4.602916 5.845303 4.737502 2.188791 9 N 9.348452 12.788386 15.667159 9.403145 11.027983 10 C 3.819711 2.890555 5.668712 1.407305 2.451575 11 C 2.841766 3.120815 6.367644 2.394352 3.813486 12 C 3.595591 2.907616 6.363844 2.406878 1.443882 13 C 4.992526 2.372978 4.137125 2.422792 2.827206 14 C 3.952136 4.147243 6.399758 2.816480 4.995620 15 C 1.750776 4.153401 7.826522 2.989376 4.285524 16 C 5.224044 1.355136 3.593890 3.736507 3.319290 17 C 6.226583 3.619240 3.615195 2.750172 3.604295 18 C 2.538183 6.239464 9.936001 4.302078 5.611458 19 C 6.539890 2.339395 2.347080 4.867656 4.348020 20 C 7.383137 4.115794 2.357955 4.138647 4.572135 21 C 5.877057 3.475883 5.731603 4.168550 1.341924 22 C 1.713894 5.995721 10.129638 5.049026 5.793263 23 C 7.492606 3.596909 1.341143 4.996329 4.860668 24 C 3.977812 7.603913 11.070415 5.075735 6.564115 25 C 7.021226 5.092422 6.191978 3.991660 2.086440 26 C 4.708228 8.708389 12.385852 6.452655 7.719705 27 C 4.964739 8.000446 10.973658 4.764845 6.605830 28 C 6.082118 9.973177 13.472177 7.362944 8.731214 29 C 6.284175 9.359055 12.180602 5.932679 7.760077 30 C 6.762409 10.268876 13.382238 7.143040 8.752159 31 C 8.187733 11.653937 14.629080 8.365088 9.987770 32 H 2.799489 2.380478 6.075046 3.308996 4.055031 33 H 3.259635 3.880118 7.413363 2.557684 2.075297 34 H 3.275455 2.287057 6.392483 3.354552 2.058627 35 H 4.394583 4.987542 6.952225 2.517431 5.172428 36 H 4.823996 3.969117 5.469437 3.103873 5.121490 37 H 3.893215 4.672201 7.092063 3.844780 5.910826 38 H 5.153874 4.562920 6.350550 0.976454 2.469520 39 H 6.420448 4.494241 4.502813 2.327719 3.852896 40 H 6.956527 2.578316 2.610068 5.840511 5.032541 41 H 8.336567 5.200119 2.599406 4.761604 5.389345 42 H 5.765107 3.044180 5.746477 4.830973 2.129329 43 H 2.451459 6.803930 11.090198 6.082890 6.595917 44 H 7.966718 6.094426 6.628032 4.585486 3.127499 45 H 4.442547 8.700160 12.643260 6.964329 7.988896 46 H 4.885519 7.361792 10.034236 3.819599 5.919221 47 H 6.788877 10.843510 14.476036 8.409287 9.655092 48 H 7.107345 9.824865 12.281517 6.083371 8.049605 6 7 8 9 10 6 N 0.000000 7 N 5.103215 0.000000 8 N 6.963771 2.256432 0.000000 9 N 7.600623 10.649590 12.757227 0.000000 10 C 3.181545 2.946483 4.380436 10.282211 0.000000 11 C 2.481473 4.441096 5.821830 10.018447 1.556813 12 C 3.542384 2.417774 3.596316 10.326855 1.549607 13 C 4.625549 3.312490 4.120317 11.714473 1.531715 14 C 3.005884 5.362952 6.863225 10.067704 2.545497 15 C 1.296140 4.891767 6.455072 8.858929 2.527482 16 C 5.494209 4.140868 4.273505 12.836686 2.570995 17 C 5.437151 3.609937 4.433654 12.073915 2.543585 18 C 1.375198 5.967509 7.768288 6.859862 4.373478 19 C 6.826184 5.034090 4.723731 14.127939 3.861135 20 C 6.779561 4.595398 4.869371 13.426094 3.838688 21 C 6.039346 2.199213 1.322424 12.292823 3.504598 22 C 2.313879 6.416324 7.924830 7.771258 4.749341 23 C 7.357385 5.200961 4.985938 14.373147 4.327580 24 C 2.447093 6.680378 8.640839 5.392371 5.469679 25 C 6.416087 1.323813 1.353091 11.770710 4.038210 26 C 3.732656 7.887037 9.767111 4.832299 6.770292 27 C 2.823599 6.444553 8.575394 4.834664 5.503629 28 C 4.867320 8.737900 10.700407 3.509381 7.860367 29 C 4.207659 7.456313 9.620797 3.511748 6.795069 30 C 5.060684 8.548542 10.636590 2.592396 7.874583 31 C 6.455771 9.677382 11.782391 1.163117 9.189410 32 H 3.327603 4.928404 5.928495 10.927492 2.141950 33 H 2.962252 2.713229 4.211472 9.347401 2.162824 34 H 3.982563 3.298021 3.918900 10.980883 2.202740 35 H 2.758504 5.284890 7.046353 9.259450 2.814432 36 H 4.038092 5.455709 6.747070 11.014368 2.760774 37 H 3.258827 6.373954 7.828260 10.149529 3.496716 38 H 3.740512 1.953305 4.042312 9.572343 1.929180 39 H 5.193231 3.523895 4.778979 11.347632 2.703758 40 H 7.570608 5.853355 5.242599 14.984724 4.725327 41 H 7.517228 5.192421 5.483860 13.818881 4.710510 42 H 6.371659 3.226844 2.152265 12.903567 3.902733 43 H 3.357240 7.251087 8.663006 7.742013 5.762912 44 H 7.132978 2.102480 2.148239 11.960909 4.873171 45 H 4.091736 8.321610 10.052741 5.636731 7.076945 46 H 2.444737 5.667303 7.853695 5.657752 4.703864 47 H 5.835232 9.704704 11.608629 3.487455 8.849244 48 H 4.841996 7.573367 9.788625 3.491752 7.115583 11 12 13 14 15 11 C 0.000000 12 C 2.547109 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529642 3.903106 3.068515 0.000000 15 C 1.502261 2.881083 3.850548 2.488144 0.000000 16 C 3.168110 3.068563 1.394853 3.851803 4.482294 17 C 3.550553 3.642474 1.395775 3.601653 4.884643 18 C 3.663710 4.373637 5.853221 4.278157 2.216762 19 C 4.447357 4.371852 2.449455 4.873490 5.823141 20 C 4.730509 4.799569 2.439733 4.669540 6.144465 21 C 4.799523 2.524810 3.397123 5.990144 5.388676 22 C 3.912754 4.485397 6.146256 4.781226 2.437355 23 C 5.070583 5.068842 2.795994 5.193440 6.515970 24 C 4.920836 5.486474 6.971305 5.317295 3.576347 25 C 5.569211 3.463472 4.003477 6.467328 6.133069 26 C 6.151736 6.646244 8.278819 6.580478 4.721860 27 C 5.191323 5.704661 6.952379 5.363950 4.109771 28 C 7.340061 7.765134 9.369787 7.652368 5.968855 29 C 6.552471 6.973227 8.216027 6.630089 5.495408 30 C 7.515826 7.910960 9.345827 7.677568 6.295675 31 C 8.889096 9.231034 10.638659 8.981220 7.706391 32 H 1.095297 2.815241 2.628976 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610694 34 H 2.741916 1.088946 2.866479 4.219520 3.052872 35 H 2.160986 4.174180 3.533961 1.090877 2.732915 36 H 2.169506 4.237268 2.696319 1.093251 3.441287 37 H 2.165775 4.704278 4.012760 1.093144 2.734627 38 H 3.223607 2.413611 2.709340 3.775490 3.728412 39 H 3.728229 3.887081 2.129099 3.586928 4.898416 40 H 5.167062 5.049548 3.426738 5.665441 6.474273 41 H 5.611492 5.714216 3.426394 5.367354 6.999815 42 H 4.961068 2.863638 3.702396 6.235239 5.549645 43 H 4.950101 5.346895 7.144500 5.831238 3.498585 44 H 6.419990 4.446146 4.796313 7.181419 6.979363 45 H 6.339333 6.845370 8.564269 6.879371 4.850032 46 H 4.532381 5.080810 6.087445 4.612815 3.698057 47 H 8.283570 8.682862 10.364391 8.624591 6.868907 48 H 7.016642 7.394598 8.453143 6.966569 6.129116 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608744 6.747586 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091655 2.427681 0.000000 21 C 3.418190 4.103059 6.809814 4.130954 4.722907 22 C 6.634617 7.237746 1.373191 7.995889 8.515455 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866107 7.703991 1.467808 9.219246 9.080187 25 C 4.583474 4.098606 7.262501 5.181804 4.745926 26 C 9.093468 9.071746 2.508741 10.461129 10.444405 27 C 8.031939 7.449370 2.476685 9.332396 8.826356 28 C 10.276629 10.049843 3.777743 11.634807 11.433414 29 C 9.346400 8.606792 3.756700 10.627021 9.970108 30 C 10.394023 9.846144 4.267508 11.714317 11.222774 31 C 11.732657 11.054489 5.696758 13.036373 12.418702 32 H 2.754106 3.837004 4.316358 3.981997 4.808244 33 H 4.122629 4.470439 3.578364 5.447833 5.721386 34 H 2.913910 4.171446 4.667887 4.197611 5.168466 35 H 4.574481 3.812150 4.068037 5.598461 4.977179 36 H 3.397583 2.968702 5.339139 4.182329 3.826908 37 H 4.575663 4.603037 4.330642 5.541917 5.561459 38 H 3.983902 2.881596 4.847942 5.033950 4.193092 39 H 3.353242 1.084438 6.520216 3.869964 2.151084 40 H 2.154526 3.869361 8.638894 1.083796 3.413687 41 H 3.845355 2.167294 8.855332 3.403135 1.084567 42 H 3.321681 4.597424 7.073043 3.959608 5.097026 43 H 7.551609 8.273533 2.218441 8.904090 9.539432 44 H 5.464841 4.624640 7.983976 5.941408 5.158414 45 H 9.236170 9.481599 2.741122 10.608028 10.829783 46 H 7.248702 6.472827 2.661148 8.503902 7.838992 47 H 11.220536 11.088748 4.656949 12.588047 12.471324 48 H 9.671673 8.674385 4.626699 10.894552 10.001357 21 22 23 24 25 21 C 0.000000 22 C 6.830913 0.000000 23 C 4.712967 8.823591 0.000000 24 C 7.818136 2.537824 9.737701 0.000000 25 C 2.087147 7.641172 5.230760 7.970379 0.000000 26 C 8.919985 3.035043 11.051847 1.402920 9.145330 27 C 7.923302 3.766525 9.658376 1.403105 7.717703 28 C 9.957448 4.416211 12.139253 2.424540 9.969403 29 C 9.072216 4.950327 10.880104 2.424689 8.673037 30 C 10.029408 5.215544 12.065328 2.799978 9.757821 31 C 11.259734 6.621173 13.324544 4.229256 10.837075 32 H 4.794824 4.235886 4.841728 5.688578 5.922444 33 H 3.252365 3.764121 6.105017 4.580780 3.887729 34 H 2.648849 4.459147 5.152749 5.927747 4.131731 35 H 6.298035 4.864040 5.739787 4.855320 6.446912 36 H 5.964616 5.803992 4.337255 6.372016 6.411034 37 H 6.875159 4.702332 5.954261 5.378799 7.495195 38 H 3.676528 5.578219 5.086707 5.514823 3.138914 39 H 4.574339 7.202070 3.376877 7.304540 4.135085 40 H 4.612950 8.512982 2.163377 9.950802 5.907842 41 H 5.540611 9.384134 2.145529 9.744867 5.232627 42 H 1.080805 6.891299 4.799885 8.200875 3.147107 43 H 7.560206 1.081076 9.794800 2.946592 8.434243 44 H 3.132076 8.475686 5.778766 8.555215 1.081067 45 H 9.111685 2.745390 11.316579 2.163512 9.562228 46 H 7.258050 4.022662 8.734271 2.146586 6.942403 47 H 10.845754 5.084064 13.141089 3.409975 10.917009 48 H 9.366075 5.891501 11.014413 3.410213 8.734672 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812631 6.127966 8.077159 7.506247 8.384047 33 H 5.692826 4.836628 6.776285 6.072274 6.942395 34 H 6.976399 6.361817 8.189914 7.671547 8.499658 35 H 6.175516 4.653153 7.112682 5.833067 6.969406 36 H 7.656990 6.333577 8.709470 7.566441 8.673577 37 H 6.515657 5.584460 7.613286 6.829147 7.753753 38 H 6.857547 5.123443 7.696288 6.194152 7.411261 39 H 8.699356 6.870713 9.568415 7.934346 9.231989 40 H 11.136052 10.171213 12.359095 11.493726 12.526815 41 H 11.131780 9.360252 12.045735 10.422738 11.726781 42 H 9.237759 8.468682 10.358251 9.676444 10.560778 43 H 2.933859 4.309159 4.265563 5.311136 5.296184 44 H 9.732504 8.151821 10.447824 8.987503 10.109527 45 H 1.085595 3.406025 2.134633 3.876695 3.391098 46 H 3.395080 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254316 3.315313 0.000000 34 H 9.860558 2.586414 1.779276 0.000000 35 H 8.209481 3.061822 4.262398 4.716026 0.000000 36 H 9.948445 2.505693 4.735633 4.530750 1.776280 37 H 9.061014 2.487797 4.900107 4.856848 1.774644 38 H 8.573010 4.032778 2.551115 3.470923 3.471071 39 H 10.371389 4.285231 4.506256 4.628193 3.475855 40 H 13.875752 4.519558 6.127140 4.669936 6.483469 41 H 12.857393 5.783721 6.574140 6.173514 5.530222 42 H 11.839570 4.719925 3.649180 2.548087 6.703194 43 H 6.631094 5.175623 4.582824 5.225081 5.926548 44 H 11.093474 6.855920 4.776516 5.183204 7.044358 45 H 4.584413 6.847284 5.922236 7.009734 6.633300 46 H 4.601479 5.550362 4.326359 5.843838 3.811746 47 H 2.671109 8.960852 7.679314 9.041067 8.128101 48 H 2.673002 8.033465 6.550670 8.193971 6.060815 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968039 4.812841 0.000000 39 H 3.090793 4.641428 2.413446 0.000000 40 H 5.004395 6.210149 6.009134 4.953679 0.000000 41 H 4.483347 6.254667 4.749600 2.504938 4.301250 42 H 6.199531 7.012992 4.499668 5.237227 4.204084 43 H 6.850908 5.680138 6.555632 8.257515 9.355006 44 H 7.085535 8.241589 3.658947 4.495534 6.698016 45 H 7.966165 6.713299 7.401875 9.220407 11.195448 46 H 5.504458 4.984628 4.192122 5.839712 9.393581 47 H 9.695163 8.521326 8.735845 10.632247 13.276067 48 H 7.813688 7.251129 6.270377 7.896646 11.817917 41 42 43 44 45 41 H 0.000000 42 H 6.003687 0.000000 43 H 10.426751 7.554461 0.000000 44 H 5.441002 4.163721 9.271379 0.000000 45 H 11.588567 9.308022 2.291557 10.231699 0.000000 46 H 8.329005 7.866857 4.771084 7.348483 4.296628 47 H 13.103843 11.201879 4.726093 11.404320 2.462558 48 H 10.348267 10.060855 6.330371 8.927379 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864659 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3648403505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3104964418 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2761. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1513 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1498. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2912 1145. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000034 -0.000000364 -0.000000457 2 9 0.000000306 -0.000000309 0.000000397 3 9 -0.000000214 0.000000914 0.000000893 4 8 -0.000000023 0.000000410 0.000000168 5 7 0.000000277 -0.000000071 0.000000590 6 7 -0.000000108 0.000000013 -0.000000244 7 7 -0.000000181 -0.000000134 0.000000627 8 7 -0.000000166 -0.000000386 0.000001015 9 7 -0.000000171 -0.000000114 -0.000001093 10 6 0.000000051 0.000000220 0.000000314 11 6 0.000000164 -0.000000045 -0.000000303 12 6 0.000000368 -0.000000317 0.000000360 13 6 0.000000034 0.000000370 0.000000514 14 6 -0.000000360 0.000000257 -0.000000585 15 6 0.000000200 -0.000000642 -0.000000687 16 6 -0.000000093 0.000000107 0.000000618 17 6 -0.000000530 0.000000787 0.000000147 18 6 0.000000198 -0.000000301 -0.000000829 19 6 -0.000000323 0.000000329 0.000000283 20 6 -0.000000555 0.000000883 0.000000769 21 6 0.000000662 0.000000170 0.000001701 22 6 0.000000414 -0.000001222 -0.000000920 23 6 -0.000000000 0.000000727 0.000000802 24 6 -0.000000007 -0.000000402 -0.000000821 25 6 0.000000934 0.000000722 0.000002210 26 6 0.000000059 -0.000000732 -0.000001100 27 6 -0.000000152 -0.000000085 -0.000000490 28 6 0.000000029 -0.000000687 -0.000001044 29 6 -0.000000307 0.000000006 -0.000000715 30 6 -0.000000028 -0.000000264 -0.000000925 31 6 -0.000000114 -0.000000184 -0.000001073 32 1 -0.000000042 -0.000000195 -0.000000244 33 1 0.000000246 -0.000000300 0.000000370 34 1 0.000000293 -0.000000540 0.000000435 35 1 -0.000000406 0.000000481 -0.000000575 36 1 -0.000000436 0.000000478 -0.000000500 37 1 -0.000000336 0.000000188 -0.000000955 38 1 -0.000000083 0.000000506 0.000000592 39 1 -0.000000367 0.000000901 0.000000473 40 1 0.000000158 0.000000142 0.000000664 41 1 -0.000000466 0.000001255 0.000000830 42 1 0.000000407 -0.000000430 0.000001312 43 1 0.000000524 -0.000001190 -0.000000808 44 1 0.000000076 0.000000492 0.000001745 45 1 0.000000313 -0.000001080 -0.000001095 46 1 -0.000000165 0.000000196 -0.000000490 47 1 0.000000216 -0.000000911 -0.000001231 48 1 -0.000000332 0.000000348 -0.000000644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002210 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000505 RMS 0.000000099 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= 4.55D-13 DEPred=-2.61D-11 R=-1.74D-02 Trust test=-1.74D-02 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-2.15163498D-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= 2.19664416D-03 Quartic linear search produced a step of -0.47369. Iteration 1 RMS(Cart)= 0.00001014 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 -0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 -0.00000 0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 -0.00000 0.00000 0.00000 2.53587 R10 2.44935 -0.00000 -0.00000 0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 -0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 -0.00000 0.00000 -0.00000 2.55697 R15 2.19797 0.00000 -0.00000 0.00000 -0.00000 2.19797 R16 2.94195 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3.13945 -0.00000 0.00000 -0.00000 0.00000 3.13945 D101 -3.12983 -0.00000 0.00000 -0.00000 0.00000 -3.12983 D102 0.02595 0.00000 0.00000 -0.00000 0.00000 0.02596 D103 0.00896 -0.00000 0.00000 -0.00000 0.00000 0.00896 D104 -3.11844 0.00000 0.00000 -0.00000 0.00000 -3.11844 D105 3.13140 -0.00000 -0.00000 0.00000 -0.00000 3.13140 D106 -0.00692 0.00000 -0.00000 0.00000 -0.00000 -0.00692 D107 -0.00746 -0.00000 -0.00000 0.00000 -0.00000 -0.00746 D108 3.13740 0.00000 -0.00000 0.00000 -0.00000 3.13740 D109 -0.00434 0.00000 -0.00000 0.00000 -0.00000 -0.00434 D110 -3.13922 0.00000 0.00000 -0.00000 0.00000 -3.13922 D111 3.12324 -0.00000 -0.00000 0.00000 -0.00000 3.12324 D112 -0.01164 -0.00000 -0.00000 0.00000 -0.00000 -0.01164 D113 0.00137 0.00000 0.00000 -0.00000 0.00000 0.00137 D114 -3.13818 0.00000 0.00000 -0.00000 0.00000 -3.13818 D115 3.13963 -0.00000 0.00000 -0.00000 0.00000 3.13963 D116 0.00007 -0.00000 0.00000 -0.00000 0.00000 0.00008 D117 -0.00189 -0.00000 -0.00000 0.00000 -0.00000 -0.00189 D118 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D119 3.13304 -0.00000 -0.00000 0.00000 -0.00000 3.13304 D120 -0.00560 -0.00000 -0.00000 0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 -0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 -0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.667521D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664397 2.622769 2 9 0 -3.555852 -0.969126 1.768340 3 9 0 -6.961813 -0.892984 -1.449281 4 8 0 -0.770954 0.251590 -1.224666 5 7 0 -2.109158 1.983784 0.749139 6 7 0 1.548943 -1.080074 0.259551 7 7 0 -1.832914 2.689717 -0.368499 8 7 0 -3.694810 3.487534 0.625641 9 7 0 8.590529 0.980004 -1.725802 10 6 0 -1.492860 -0.226084 -0.115078 11 6 0 -0.877929 -1.596629 0.293743 12 6 0 -1.355126 0.789131 1.047526 13 6 0 -2.971501 -0.419449 -0.464913 14 6 0 -0.803468 -2.546284 -0.903094 15 6 0 0.481907 -1.425986 0.908979 16 6 0 -3.932427 -0.776904 0.480847 17 6 0 -3.422348 -0.231629 -1.772448 18 6 0 2.645810 -0.977210 1.082636 19 6 0 -5.275402 -0.941792 0.182412 20 6 0 -4.759813 -0.387373 -2.124193 21 6 0 -3.227282 2.461611 1.316804 22 6 0 2.399120 -1.256213 2.404361 23 6 0 -5.667105 -0.739844 -1.134727 24 6 0 3.931033 -0.573823 0.499594 25 6 0 -2.812041 3.580253 -0.395621 26 6 0 5.129829 -0.655477 1.223753 27 6 0 3.964123 -0.089722 -0.816938 28 6 0 6.329467 -0.255676 0.656729 29 6 0 5.158986 0.311300 -1.394556 30 6 0 6.349580 0.232050 -0.658453 31 6 0 7.584880 0.644228 -1.247509 32 1 0 -1.542633 -2.019849 1.054486 33 1 0 -0.300448 1.052195 1.158484 34 1 0 -1.726032 0.385130 1.988279 35 1 0 -0.126063 -2.143101 -1.657136 36 1 0 -1.792347 -2.676706 -1.350650 37 1 0 -0.432894 -3.524758 -0.586509 38 1 0 -0.969626 1.204759 -1.298568 39 1 0 -2.689634 0.037788 -2.525143 40 1 0 -5.988798 -1.215293 0.951097 41 1 0 -5.101279 -0.239687 -3.142954 42 1 0 -3.649756 2.040208 2.217955 43 1 0 3.081135 -1.233119 3.242841 44 1 0 -2.880755 4.322620 -1.178485 45 1 0 5.131366 -1.047035 2.236274 46 1 0 3.035142 -0.032091 -1.374370 47 1 0 7.254503 -0.322881 1.220360 48 1 0 5.179378 0.688112 -2.412229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443493 0.000000 3 F 8.753986 4.686091 0.000000 4 O 4.558928 4.266601 6.299780 0.000000 5 N 4.998840 3.442582 6.054511 2.947405 0.000000 6 N 2.562469 5.324254 8.682630 3.059109 4.796731 7 N 5.879790 4.574027 6.348971 2.793786 1.350469 8 N 7.090682 4.602922 5.845301 4.737500 2.188791 9 N 9.348451 12.788381 15.667159 9.403142 11.027974 10 C 3.819710 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367644 2.394353 3.813485 12 C 3.595589 2.907617 6.363843 2.406878 1.443882 13 C 4.992525 2.372978 4.137125 2.422793 2.827205 14 C 3.952136 4.147239 6.399760 2.816481 4.995620 15 C 1.750776 4.153398 7.826522 2.989376 4.285522 16 C 5.224041 1.355136 3.593890 3.736508 3.319291 17 C 6.226584 3.619240 3.615195 2.750174 3.604293 18 C 2.538183 6.239460 9.936001 4.302077 5.611455 19 C 6.539887 2.339395 2.347080 4.867657 4.348020 20 C 7.383137 4.115795 2.357955 4.138649 4.572132 21 C 5.877055 3.475889 5.731601 4.168550 1.341924 22 C 1.713894 5.995718 10.129638 5.049027 5.793265 23 C 7.492604 3.596909 1.341143 4.996331 4.860667 24 C 3.977811 7.603909 11.070414 5.075733 6.564110 25 C 7.021223 5.092429 6.191983 3.991660 2.086440 26 C 4.708228 8.708387 12.385852 6.452656 7.719708 27 C 4.964739 8.000439 10.973658 4.764839 6.605814 28 C 6.082118 9.973175 13.472177 7.362944 8.731216 29 C 6.284174 9.359048 12.180601 5.932673 7.760061 30 C 6.762409 10.268872 13.382238 7.143038 8.752151 31 C 8.187732 11.653933 14.629080 8.365085 9.987762 32 H 2.799489 2.380473 6.075046 3.308996 4.055030 33 H 3.259632 3.880118 7.413362 2.557685 2.075297 34 H 3.275453 2.287056 6.392480 3.354552 2.058628 35 H 4.394583 4.987539 6.952227 2.517431 5.172428 36 H 4.823996 3.969115 5.469439 3.103874 5.121489 37 H 3.893215 4.672197 7.092065 3.844780 5.910825 38 H 5.153871 4.562922 6.350554 0.976455 2.469518 39 H 6.420450 4.494241 4.502813 2.327721 3.852893 40 H 6.956523 2.578316 2.610068 5.840512 5.032542 41 H 8.336567 5.200119 2.599406 4.761607 5.389342 42 H 5.765106 3.044185 5.746473 4.830973 2.129330 43 H 2.451460 6.803928 11.090198 6.082892 6.595920 44 H 7.966715 6.094433 6.628038 4.585485 3.127499 45 H 4.442547 8.700160 12.643260 6.964331 7.988907 46 H 4.885519 7.361784 10.034234 3.819589 5.919196 47 H 6.788877 10.843509 14.476037 8.409289 9.655098 48 H 7.107344 9.824857 12.281516 6.083363 8.049582 6 7 8 9 10 6 N 0.000000 7 N 5.103207 0.000000 8 N 6.963764 2.256432 0.000000 9 N 7.600624 10.649580 12.757215 0.000000 10 C 3.181542 2.946482 4.380435 10.282209 0.000000 11 C 2.481472 4.441094 5.821828 10.018448 1.556813 12 C 3.542379 2.417774 3.596315 10.326850 1.549607 13 C 4.625547 3.312490 4.120315 11.714472 1.531716 14 C 3.005886 5.362951 6.863224 10.067708 2.545497 15 C 1.296140 4.891764 6.455070 8.858929 2.527481 16 C 5.494206 4.140870 4.273507 12.836684 2.570995 17 C 5.437151 3.609936 4.433649 12.073916 2.543586 18 C 1.375197 5.967504 7.768284 6.859861 4.373477 19 C 6.826182 5.034092 4.723733 14.127938 3.861135 20 C 6.779562 4.595397 4.869366 13.426096 3.838689 21 C 6.039341 2.199213 1.322424 12.292813 3.504598 22 C 2.313879 6.416325 7.924832 7.771258 4.749342 23 C 7.357385 5.200962 4.985936 14.373147 4.327580 24 C 2.447093 6.680372 8.640833 5.392371 5.469677 25 C 6.416080 1.323813 1.353091 11.770696 4.038211 26 C 3.732655 7.887039 9.767115 4.832299 6.770292 27 C 2.823601 6.444534 8.575375 4.834664 5.503623 28 C 4.867319 8.737900 10.700408 3.509382 7.860367 29 C 4.207660 7.456294 9.620778 3.511749 6.795064 30 C 5.060684 8.548533 10.636581 2.592396 7.874580 31 C 6.455771 9.677372 11.782380 1.163117 9.189407 32 H 3.327603 4.928403 5.928494 10.927493 2.141949 33 H 2.962245 2.713229 4.211472 9.347394 2.162824 34 H 3.982560 3.298021 3.918900 10.980878 2.202739 35 H 2.758507 5.284889 7.046352 9.259454 2.814432 36 H 4.038094 5.455709 6.747069 11.014372 2.760775 37 H 3.258831 6.373953 7.828259 10.149534 3.496716 38 H 3.740506 1.953303 4.042310 9.572335 1.929180 39 H 5.193233 3.523891 4.778972 11.347634 2.703759 40 H 7.570605 5.853358 5.242602 14.984722 4.725327 41 H 7.517230 5.192419 5.483853 13.818885 4.710510 42 H 6.371654 3.226844 2.152265 12.903559 3.902733 43 H 3.357239 7.251089 8.663009 7.742011 5.762913 44 H 7.132971 2.102480 2.148238 11.960894 4.873171 45 H 4.091733 8.321619 10.052753 5.636731 7.076948 46 H 2.444740 5.667273 7.853666 5.657752 4.703856 47 H 5.835231 9.704709 11.608636 3.487455 8.849245 48 H 4.841998 7.573340 9.788597 3.491752 7.115576 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881081 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851802 4.482292 17 C 3.550555 3.642473 1.395775 3.601657 4.884644 18 C 3.663709 4.373635 5.853220 4.278158 2.216762 19 C 4.447356 4.371852 2.449456 4.873490 5.823139 20 C 4.730511 4.799568 2.439733 4.669543 6.144467 21 C 4.799523 2.524810 3.397123 5.990144 5.388674 22 C 3.912754 4.485398 6.146257 4.781225 2.437355 23 C 5.070583 5.068841 2.795994 5.193442 6.515970 24 C 4.920836 5.486470 6.971304 5.317296 3.576347 25 C 5.569212 3.463471 4.003479 6.467329 6.133067 26 C 6.151735 6.646246 8.278819 6.580475 4.721859 27 C 5.191325 5.704649 6.952375 5.363958 4.109772 28 C 7.340059 7.765135 9.369787 7.652365 5.968854 29 C 6.552472 6.973216 8.216024 6.630096 5.495408 30 C 7.515826 7.910954 9.345826 7.677571 6.295675 31 C 8.889096 9.231028 10.638658 8.981223 7.706391 32 H 1.095297 2.815240 2.628976 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741915 1.088946 2.866477 4.219519 3.052871 35 H 2.160986 4.174179 3.533962 1.090877 2.732916 36 H 2.169506 4.237268 2.696320 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709343 3.775491 3.728409 39 H 3.728232 3.887080 2.129099 3.586933 4.898418 40 H 5.167060 5.049548 3.426738 5.665439 6.474271 41 H 5.611494 5.714215 3.426394 5.367359 6.999817 42 H 4.961068 2.863639 3.702394 6.235239 5.549645 43 H 4.950102 5.346898 7.144501 5.831237 3.498585 44 H 6.419990 4.446145 4.796315 7.181420 6.979361 45 H 6.339330 6.845378 8.564270 6.879363 4.850029 46 H 4.532384 5.080791 6.087440 4.612830 3.698059 47 H 8.283569 8.682866 10.364393 8.624586 6.868906 48 H 7.016644 7.394582 8.453139 6.966581 6.129117 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608742 6.747588 0.000000 19 C 1.385581 2.785608 7.972281 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418192 4.103056 6.809811 4.130956 4.722904 22 C 6.634616 7.237748 1.373191 7.995888 8.515456 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866105 7.703992 1.467808 9.219244 9.080188 25 C 4.583479 4.098606 7.262496 5.181811 4.745928 26 C 9.093467 9.071748 2.508740 10.461128 10.444407 27 C 8.031934 7.449369 2.476685 9.332393 8.826356 28 C 10.276628 10.049845 3.777743 11.634807 11.433416 29 C 9.346396 8.606792 3.756700 10.627018 9.970109 30 C 10.394021 9.846145 4.267507 11.714315 11.222775 31 C 11.732655 11.054490 5.696758 13.036372 12.418704 32 H 2.754103 3.837005 4.316358 3.981995 4.808244 33 H 4.122629 4.470440 3.578361 5.447832 5.721386 34 H 2.913907 4.171444 4.667885 4.197608 5.168463 35 H 4.574480 3.812154 4.068038 5.598461 4.977183 36 H 3.397583 2.968706 5.339139 4.182329 3.826913 37 H 4.575661 4.603040 4.330643 5.541916 5.561463 38 H 3.983905 2.881601 4.847937 5.033954 4.193096 39 H 3.353242 1.084438 6.520219 3.869965 2.151084 40 H 2.154526 3.869361 8.638891 1.083796 3.413687 41 H 3.845355 2.167294 8.855334 3.403135 1.084567 42 H 3.321681 4.597420 7.073041 3.959607 5.097021 43 H 7.551609 8.273536 2.218441 8.904090 9.539434 44 H 5.464847 4.624641 7.983970 5.941415 5.158416 45 H 9.236170 9.481601 2.741121 10.608028 10.829784 46 H 7.248696 6.472825 2.661148 8.503898 7.838991 47 H 11.220536 11.088751 4.656949 12.588047 12.471326 48 H 9.671667 8.674384 4.626699 10.894548 10.001357 21 22 23 24 25 21 C 0.000000 22 C 6.830914 0.000000 23 C 4.712966 8.823591 0.000000 24 C 7.818130 2.537824 9.737701 0.000000 25 C 2.087147 7.641171 5.230765 7.970371 0.000000 26 C 8.919988 3.035043 11.051847 1.402920 9.145331 27 C 7.923285 3.766523 9.658374 1.403105 7.717682 28 C 9.957449 4.416210 12.139253 2.424540 9.969401 29 C 9.072199 4.950325 10.880103 2.424688 8.673015 30 C 10.029400 5.215543 12.065328 2.799977 9.757810 31 C 11.259725 6.621172 13.324544 4.229256 10.837062 32 H 4.794824 4.235885 4.841728 5.688578 5.922444 33 H 3.252365 3.764123 6.105016 4.580775 3.887727 34 H 2.648849 4.459149 5.152745 5.927745 4.131732 35 H 6.298035 4.864039 5.739789 4.855322 6.446912 36 H 5.964616 5.803991 4.337257 6.372017 6.411037 37 H 6.875159 4.702330 5.954263 5.378801 7.495196 38 H 3.676527 5.578218 5.086711 5.514817 3.138913 39 H 4.574335 7.202074 3.376877 7.304542 4.135083 40 H 4.612953 8.512980 2.163377 9.950799 5.907850 41 H 5.540607 9.384137 2.145529 9.744869 5.232628 42 H 1.080805 6.891302 4.799881 8.200872 3.147107 43 H 7.560209 1.081076 9.794800 2.946591 8.434244 44 H 3.132076 8.475685 5.778772 8.555207 1.081067 45 H 9.111696 2.745391 11.316580 2.163512 9.562237 46 H 7.258025 4.022661 8.734269 2.146586 6.942372 47 H 10.845760 5.084064 13.141090 3.409975 10.917013 48 H 9.366051 5.891499 11.014411 3.410213 8.734641 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812629 6.127967 8.077158 7.506248 8.384047 33 H 5.692830 4.836614 6.776286 6.072261 6.942390 34 H 6.976402 6.361807 8.189915 7.671537 8.499655 35 H 6.175512 4.653163 7.112680 5.833076 6.969410 36 H 7.656987 6.333584 8.709468 7.566448 8.673580 37 H 6.515652 5.584473 7.613282 6.829158 7.753757 38 H 6.857546 5.123429 7.696286 6.194139 7.411254 39 H 8.699359 6.870714 9.568418 7.934348 9.231992 40 H 11.136050 10.171209 12.359093 11.493722 12.526812 41 H 11.131783 9.360254 12.045738 10.422740 11.726784 42 H 9.237763 8.468668 10.358253 9.676430 10.560771 43 H 2.933859 4.309156 4.265563 5.311134 5.296182 44 H 9.732505 8.151799 10.447823 8.987480 10.109514 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254310 3.315312 0.000000 34 H 9.860554 2.586412 1.779276 0.000000 35 H 8.209485 3.061822 4.262398 4.716025 0.000000 36 H 9.948449 2.505693 4.735633 4.530748 1.776280 37 H 9.061019 2.487798 4.900106 4.856847 1.774644 38 H 8.573003 4.032778 2.551113 3.470922 3.471071 39 H 10.371391 4.285233 4.506256 4.628191 3.475861 40 H 13.875749 4.519555 6.127139 4.669933 6.483468 41 H 12.857396 5.783722 6.574140 6.173511 5.530227 42 H 11.839563 4.719925 3.649180 2.548088 6.703194 43 H 6.631092 5.175623 4.582827 5.225084 5.926547 44 H 11.093459 6.855920 4.776515 5.183204 7.044358 45 H 4.584413 6.847281 5.922246 7.009743 6.633292 46 H 4.601479 5.550365 4.326337 5.843822 3.811764 47 H 2.671109 8.960850 7.679320 9.041072 8.128096 48 H 2.673002 8.033467 6.550652 8.193958 6.060828 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968042 4.812841 0.000000 39 H 3.090798 4.641434 2.413450 0.000000 40 H 5.004395 6.210147 6.009137 4.953679 0.000000 41 H 4.483352 6.254672 4.749605 2.504938 4.301250 42 H 6.199531 7.012993 4.499667 5.237223 4.204085 43 H 6.850908 5.680135 6.555631 8.257519 9.355004 44 H 7.085537 8.241590 3.658946 4.495532 6.698024 45 H 7.966157 6.713286 7.401877 9.220411 11.195447 46 H 5.504472 4.984649 4.192102 5.839711 9.393576 47 H 9.695158 8.521319 8.735845 10.632250 13.276066 48 H 7.813700 7.251147 6.270360 7.896646 11.817913 41 42 43 44 45 41 H 0.000000 42 H 6.003681 0.000000 43 H 10.426753 7.554466 0.000000 44 H 5.441003 4.163721 9.271380 0.000000 45 H 11.588569 9.308035 2.291561 10.231708 0.000000 46 H 8.329006 7.866835 4.771081 7.348450 4.296628 47 H 13.103846 11.201887 4.726094 11.404323 2.462558 48 H 10.348269 10.060834 6.330368 8.927346 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864659 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3651648439 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3108209195 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. 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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1714. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3490 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1714. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 3350 2945. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000421 -0.000000988 -0.000000633 2 9 0.000000190 -0.000000255 0.000000256 3 9 -0.000000387 0.000000890 0.000000854 4 8 -0.000000220 0.000000367 0.000000202 5 7 0.000000132 -0.000000124 0.000000991 6 7 -0.000000054 -0.000000307 -0.000000615 7 7 0.000000268 0.000000251 0.000001180 8 7 0.000000544 0.000000125 0.000001699 9 7 -0.000000269 -0.000000154 -0.000001056 10 6 -0.000000089 0.000000113 0.000000212 11 6 -0.000000071 -0.000000015 -0.000000301 12 6 0.000000278 -0.000000201 0.000000465 13 6 -0.000000177 0.000000316 0.000000335 14 6 -0.000000333 0.000000298 -0.000000568 15 6 0.000000004 -0.000000187 -0.000000440 16 6 0.000000158 0.000000141 0.000000382 17 6 -0.000000197 0.000000743 0.000000638 18 6 0.000000135 -0.000000598 -0.000000598 19 6 0.000000008 0.000000306 0.000000656 20 6 -0.000000314 0.000000953 0.000000619 21 6 0.000000427 -0.000000169 0.000001160 22 6 0.000000234 -0.000000737 -0.000000664 23 6 -0.000000200 0.000000715 0.000000763 24 6 0.000000043 -0.000000458 -0.000000781 25 6 -0.000000064 0.000000274 0.000001434 26 6 0.000000266 -0.000000733 -0.000000987 27 6 -0.000000134 -0.000000010 -0.000000713 28 6 0.000000078 -0.000000644 -0.000001097 29 6 -0.000000153 0.000000020 -0.000000733 30 6 -0.000000105 -0.000000301 -0.000000908 31 6 -0.000000035 -0.000000146 -0.000001082 32 1 0.000000073 -0.000000208 -0.000000332 33 1 0.000000276 -0.000000314 0.000000386 34 1 0.000000350 -0.000000443 0.000000367 35 1 -0.000000401 0.000000479 -0.000000590 36 1 -0.000000384 0.000000505 -0.000000459 37 1 -0.000000329 0.000000178 -0.000000939 38 1 -0.000000113 0.000000443 0.000000500 39 1 -0.000000396 0.000000914 0.000000460 40 1 0.000000071 0.000000135 0.000000641 41 1 -0.000000529 0.000001259 0.000000749 42 1 0.000000530 -0.000000381 0.000001143 43 1 0.000000440 -0.000001142 -0.000000848 44 1 0.000000142 0.000000527 0.000001736 45 1 0.000000289 -0.000001009 -0.000001099 46 1 -0.000000237 0.000000142 -0.000000506 47 1 0.000000170 -0.000000862 -0.000001243 48 1 -0.000000333 0.000000292 -0.000000636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001736 RMS 0.000000590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000040 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= 7.73D-12 DEPred=-2.67D-11 R=-2.90D-01 Trust test=-2.90D-01 RLast= 3.52D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-2.94486205D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664421D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001605 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59496 0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 0.00000 0.00000 -0.00000 -0.00000 1.86151 A3 2.09059 0.00000 0.00000 0.00000 0.00000 2.09060 A4 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 0.00000 0.00000 -0.00000 -0.00000 2.26832 A6 1.95702 -0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 -0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 0.00000 0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 0.00000 0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 0.00000 0.00000 -0.00000 -0.00000 1.90030 A11 1.93689 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 -0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 0.00000 0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.94453 -0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 -0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 -0.00000 0.00000 -0.00000 -0.00000 1.92505 A19 1.91038 -0.00000 0.00000 -0.00000 -0.00000 1.91038 A20 1.88470 0.00000 0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 0.00000 0.00000 0.00000 0.00000 1.91835 A22 1.90272 -0.00000 0.00000 0.00000 0.00000 1.90272 A23 1.88349 -0.00000 0.00000 -0.00000 -0.00000 1.88349 A24 1.89623 -0.00000 0.00000 -0.00000 -0.00000 1.89623 A25 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90749 0.00000 0.00000 -0.00000 -0.00000 1.90749 A27 2.14424 0.00000 0.00000 0.00000 0.00000 2.14424 A28 2.10457 -0.00000 0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 0.00000 0.00000 0.00000 0.00000 2.03435 A30 1.91942 -0.00000 0.00000 0.00000 0.00000 1.91942 A31 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A32 1.92369 0.00000 0.00000 -0.00000 -0.00000 1.92369 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89705 -0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89485 -0.00000 0.00000 0.00000 0.00000 1.89485 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A38 2.17768 0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.08186 0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04553 -0.00000 0.00000 0.00000 0.00000 2.04553 A41 2.15577 0.00000 0.00000 0.00000 0.00000 2.15578 A42 2.13192 0.00000 0.00000 0.00000 0.00000 2.13192 A43 2.05488 -0.00000 0.00000 0.00000 0.00000 2.05488 A44 2.09637 -0.00000 0.00000 -0.00000 -0.00000 2.09637 A45 2.00160 -0.00000 0.00000 -0.00000 -0.00000 2.00160 A46 2.07282 -0.00000 0.00000 -0.00000 -0.00000 2.07282 A47 2.20865 0.00000 0.00000 0.00000 0.00000 2.20865 A48 2.04913 -0.00000 0.00000 0.00000 0.00000 2.04913 A49 2.11211 0.00000 0.00000 0.00000 0.00000 2.11211 A50 2.12194 0.00000 0.00000 -0.00000 -0.00000 2.12194 A51 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12321 0.00000 0.00000 0.00000 0.00000 2.12322 A53 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 1.92807 0.00000 0.00000 0.00000 0.00000 1.92807 A55 2.14073 -0.00000 0.00000 -0.00000 -0.00000 2.14072 A56 2.21437 -0.00000 0.00000 0.00000 0.00000 2.21437 A57 1.92199 -0.00000 0.00000 0.00000 0.00000 1.92199 A58 2.11025 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.08999 A78 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10278 -0.00000 0.00000 0.00000 0.00000 2.10278 A80 2.08972 0.00000 0.00000 -0.00000 -0.00000 2.08972 A81 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A82 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A83 2.09586 -0.00000 0.00000 0.00000 0.00000 2.09586 A84 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 A85 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12107 0.00000 0.00000 0.00000 0.00000 -3.12107 D3 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D4 3.12494 -0.00000 0.00000 0.00000 0.00000 3.12494 D5 -2.84355 0.00000 0.00000 -0.00000 -0.00000 -2.84355 D6 -0.75946 -0.00000 0.00000 -0.00000 -0.00000 -0.75946 D7 1.35325 -0.00000 0.00000 -0.00000 -0.00000 1.35325 D8 3.00371 -0.00000 0.00000 -0.00000 -0.00000 3.00371 D9 0.01494 -0.00000 0.00000 -0.00000 -0.00000 0.01494 D10 -1.01661 -0.00000 0.00000 0.00000 0.00000 -1.01660 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0.00000 -0.00000 -0.00000 0.02595 D103 0.00896 0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11844 -0.00000 0.00000 -0.00000 -0.00000 -3.11844 D105 3.13140 0.00000 0.00000 0.00000 0.00000 3.13140 D106 -0.00692 -0.00000 0.00000 0.00000 0.00000 -0.00692 D107 -0.00746 0.00000 0.00000 0.00000 0.00000 -0.00746 D108 3.13740 -0.00000 0.00000 0.00000 0.00000 3.13740 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13922 -0.00000 0.00000 -0.00000 -0.00000 -3.13922 D111 3.12324 0.00000 0.00000 0.00000 0.00000 3.12324 D112 -0.01164 0.00000 0.00000 0.00000 0.00000 -0.01164 D113 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13818 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D116 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00007 D117 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D119 3.13304 0.00000 0.00000 0.00000 0.00000 3.13304 D120 -0.00560 0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 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=-6.325122D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664397 2.622766 2 9 0 -3.555854 -0.969130 1.768336 3 9 0 -6.961811 -0.892984 -1.449289 4 8 0 -0.770955 0.251598 -1.224663 5 7 0 -2.109163 1.983784 0.749149 6 7 0 1.548945 -1.080075 0.259548 7 7 0 -1.832921 2.689720 -0.368488 8 7 0 -3.694815 3.487533 0.625660 9 7 0 8.590534 0.979990 -1.725807 10 6 0 -1.492861 -0.226081 -0.115077 11 6 0 -0.877928 -1.596627 0.293740 12 6 0 -1.355129 0.789131 1.047530 13 6 0 -2.971501 -0.419447 -0.464914 14 6 0 -0.803466 -2.546277 -0.903100 15 6 0 0.481907 -1.425985 0.908977 16 6 0 -3.932428 -0.776906 0.480844 17 6 0 -3.422347 -0.231625 -1.772449 18 6 0 2.645811 -0.977208 1.082635 19 6 0 -5.275402 -0.941795 0.182406 20 6 0 -4.759810 -0.387370 -2.124196 21 6 0 -3.227285 2.461608 1.316817 22 6 0 2.399119 -1.256208 2.404360 23 6 0 -5.667103 -0.739844 -1.134733 24 6 0 3.931035 -0.573824 0.499593 25 6 0 -2.812050 3.580255 -0.395606 26 6 0 5.129827 -0.655452 1.223762 27 6 0 3.964130 -0.089751 -0.816950 28 6 0 6.329465 -0.255655 0.656736 29 6 0 5.158993 0.311267 -1.394569 30 6 0 6.349583 0.232042 -0.658457 31 6 0 7.584884 0.644216 -1.247514 32 1 0 -1.542632 -2.019850 1.054481 33 1 0 -0.300451 1.052195 1.158490 34 1 0 -1.726033 0.385126 1.988282 35 1 0 -0.126061 -2.143092 -1.657141 36 1 0 -1.792345 -2.676699 -1.350657 37 1 0 -0.432892 -3.524752 -0.586519 38 1 0 -0.969631 1.204766 -1.298563 39 1 0 -2.689632 0.037795 -2.525143 40 1 0 -5.988799 -1.215298 0.951089 41 1 0 -5.101275 -0.239681 -3.142958 42 1 0 -3.649757 2.040202 2.217968 43 1 0 3.081133 -1.233114 3.242841 44 1 0 -2.880766 4.322624 -1.178468 45 1 0 5.131360 -1.046985 2.236292 46 1 0 3.035152 -0.032140 -1.374389 47 1 0 7.254498 -0.322838 1.220375 48 1 0 5.179389 0.688056 -2.412250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443494 0.000000 3 F 8.753987 4.686091 0.000000 4 O 4.558926 4.266601 6.299780 0.000000 5 N 4.998838 3.442580 6.054512 2.947406 0.000000 6 N 2.562469 5.324257 8.682631 3.059112 4.796737 7 N 5.879788 4.574024 6.348969 2.793787 1.350469 8 N 7.090679 4.602920 5.845306 4.737503 2.188791 9 N 9.348452 12.788387 15.667160 9.403146 11.027988 10 C 3.819709 2.890554 5.668712 1.407305 2.451575 11 C 2.841766 3.120813 6.367644 2.394352 3.813486 12 C 3.595587 2.907617 6.363843 2.406878 1.443882 13 C 4.992524 2.372978 4.137125 2.422793 2.827206 14 C 3.952137 4.147240 6.399758 2.816481 4.995620 15 C 1.750776 4.153400 7.826522 2.989375 4.285524 16 C 5.224042 1.355136 3.593890 3.736507 3.319290 17 C 6.226582 3.619240 3.615195 2.750173 3.604295 18 C 2.538183 6.239463 9.936001 4.302078 5.611458 19 C 6.539888 2.339395 2.347080 4.867656 4.348020 20 C 7.383137 4.115794 2.357955 4.138648 4.572134 21 C 5.877052 3.475887 5.731606 4.168552 1.341924 22 C 1.713894 5.995719 10.129637 5.049025 5.793262 23 C 7.492604 3.596909 1.341143 4.996330 4.860668 24 C 3.977812 7.603912 11.070415 5.075735 6.564116 25 C 7.021221 5.092425 6.191981 3.991662 2.086440 26 C 4.708228 8.708387 12.385851 6.452654 7.719702 27 C 4.964740 8.000448 10.973660 4.764848 6.605838 28 C 6.082119 9.973176 13.472177 7.362943 8.731213 29 C 6.284175 9.359057 12.180603 5.932681 7.760086 30 C 6.762410 10.268877 13.382239 7.143041 8.752162 31 C 8.187733 11.653938 14.629081 8.365089 9.987775 32 H 2.799489 2.380475 6.075046 3.308996 4.055030 33 H 3.259630 3.880118 7.413363 2.557684 2.075297 34 H 3.275450 2.287057 6.392482 3.354552 2.058627 35 H 4.394584 4.987540 6.952225 2.517432 5.172429 36 H 4.823997 3.969115 5.469437 3.103874 5.121490 37 H 3.893217 4.672198 7.092063 3.844780 5.910826 38 H 5.153871 4.562921 6.350551 0.976454 2.469519 39 H 6.420448 4.494241 4.502813 2.327720 3.852895 40 H 6.956524 2.578316 2.610068 5.840512 5.032542 41 H 8.336566 5.200119 2.599406 4.761606 5.389344 42 H 5.765101 3.044185 5.746482 4.830974 2.129329 43 H 2.451459 6.803929 11.090198 6.082889 6.595916 44 H 7.966713 6.094429 6.628035 4.585487 3.127499 45 H 4.442547 8.700157 12.643259 6.964327 7.988888 46 H 4.885520 7.361795 10.034238 3.819604 5.919234 47 H 6.788877 10.843508 14.476036 8.409286 9.655088 48 H 7.107345 9.824868 12.281519 6.083375 8.049617 6 7 8 9 10 6 N 0.000000 7 N 5.103215 0.000000 8 N 6.963771 2.256432 0.000000 9 N 7.600623 10.649597 12.757232 0.000000 10 C 3.181545 2.946482 4.380437 10.282213 0.000000 11 C 2.481473 4.441095 5.821830 10.018447 1.556813 12 C 3.542384 2.417774 3.596316 10.326859 1.549607 13 C 4.625549 3.312489 4.120319 11.714475 1.531715 14 C 3.005884 5.362952 6.863227 10.067703 2.545497 15 C 1.296140 4.891766 6.455071 8.858929 2.527482 16 C 5.494208 4.140868 4.273508 12.836688 2.570995 17 C 5.437151 3.609935 4.433656 12.073917 2.543586 18 C 1.375198 5.967509 7.768287 6.859862 4.373478 19 C 6.826184 5.034090 4.723735 14.127941 3.861135 20 C 6.779562 4.595396 4.869373 13.426096 3.838689 21 C 6.039346 2.199213 1.322424 12.292827 3.504600 22 C 2.313879 6.416323 7.924828 7.771259 4.749340 23 C 7.357386 5.200960 4.985942 14.373149 4.327580 24 C 2.447093 6.680380 8.640840 5.392371 5.469679 25 C 6.416087 1.323813 1.353091 11.770715 4.038211 26 C 3.732657 7.887033 9.767106 4.832299 6.770291 27 C 2.823599 6.444562 8.575402 4.834664 5.503631 28 C 4.867320 8.737899 10.700403 3.509382 7.860366 29 C 4.207658 7.456323 9.620806 3.511749 6.795072 30 C 5.060684 8.548547 10.636594 2.592396 7.874584 31 C 6.455771 9.677387 11.782396 1.163117 9.189411 32 H 3.327603 4.928403 5.928495 10.927492 2.141949 33 H 2.962252 2.713230 4.211471 9.347405 2.162824 34 H 3.982564 3.298021 3.918900 10.980887 2.202740 35 H 2.758504 5.284890 7.046355 9.259448 2.814433 36 H 4.038092 5.455708 6.747072 11.014367 2.760775 37 H 3.258827 6.373954 7.828261 10.149526 3.496716 38 H 3.740512 1.953304 4.042313 9.572346 1.929180 39 H 5.193233 3.523892 4.778980 11.347634 2.703758 40 H 7.570607 5.853355 5.242603 14.984726 4.725327 41 H 7.517229 5.192419 5.483862 13.818883 4.710510 42 H 6.371659 3.226844 2.152265 12.903571 3.902735 43 H 3.357239 7.251086 8.663003 7.742015 5.762911 44 H 7.132978 2.102480 2.148239 11.960915 4.873172 45 H 4.091737 8.321602 10.052730 5.636731 7.076943 46 H 2.444735 5.667318 7.853710 5.657753 4.703869 47 H 5.835233 9.704700 11.608622 3.487455 8.849242 48 H 4.841995 7.573382 9.788640 3.491753 7.115586 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488144 0.000000 16 C 3.168109 3.068562 1.394853 3.851802 4.482293 17 C 3.550553 3.642474 1.395775 3.601655 4.884643 18 C 3.663710 4.373637 5.853221 4.278158 2.216762 19 C 4.447356 4.371852 2.449455 4.873490 5.823140 20 C 4.730510 4.799569 2.439733 4.669541 6.144466 21 C 4.799524 2.524810 3.397126 5.990145 5.388675 22 C 3.912754 4.485396 6.146256 4.781226 2.437355 23 C 5.070583 5.068842 2.795994 5.193440 6.515970 24 C 4.920836 5.486475 6.971306 5.317295 3.576347 25 C 5.569212 3.463472 4.003479 6.467330 6.133068 26 C 6.151737 6.646241 8.278818 6.580481 4.721860 27 C 5.191323 5.704667 6.952381 5.363946 4.109771 28 C 7.340061 7.765133 9.369787 7.652369 5.968855 29 C 6.552470 6.973233 8.216029 6.630085 5.495407 30 C 7.515826 7.910963 9.345829 7.677567 6.295675 31 C 8.889096 9.231037 10.638661 8.981218 7.706391 32 H 1.095297 2.815240 2.628976 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610693 34 H 2.741915 1.088946 2.866478 4.219519 3.052871 35 H 2.160986 4.174180 3.533961 1.090877 2.732915 36 H 2.169506 4.237268 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012760 1.093144 2.734628 38 H 3.223607 2.413611 2.709340 3.775491 3.728411 39 H 3.728230 3.887081 2.129099 3.586931 4.898417 40 H 5.167061 5.049548 3.426738 5.665439 6.474272 41 H 5.611493 5.714216 3.426394 5.367356 6.999816 42 H 4.961069 2.863638 3.702399 6.235241 5.549645 43 H 4.950101 5.346894 7.144500 5.831238 3.498585 44 H 6.419991 4.446146 4.796314 7.181421 6.979363 45 H 6.339335 6.845364 8.564267 6.879377 4.850033 46 H 4.532380 5.080821 6.087449 4.612807 3.698056 47 H 8.283571 8.682858 10.364391 8.624594 6.868908 48 H 7.016641 7.394607 8.453147 6.966563 6.129115 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608744 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418194 4.103061 6.809813 4.130959 4.722910 22 C 6.634616 7.237746 1.373191 7.995888 8.515455 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866107 7.703992 1.467808 9.219246 9.080188 25 C 4.583477 4.098607 7.262500 5.181808 4.745928 26 C 9.093467 9.071746 2.508741 10.461128 10.444405 27 C 8.031941 7.449372 2.476685 9.332398 8.826358 28 C 10.276628 10.049844 3.777743 11.634807 11.433414 29 C 9.346402 8.606795 3.756700 10.627023 9.970110 30 C 10.394024 9.846145 4.267508 11.714318 11.222775 31 C 11.732658 11.054491 5.696758 13.036374 12.418704 32 H 2.754105 3.837005 4.316358 3.981996 4.808244 33 H 4.122629 4.470439 3.578364 5.447833 5.721386 34 H 2.913909 4.171445 4.667887 4.197610 5.168465 35 H 4.574480 3.812151 4.068037 5.598460 4.977181 36 H 3.397582 2.968704 5.339139 4.182328 3.826910 37 H 4.575661 4.603038 4.330642 5.541915 5.561461 38 H 3.983903 2.881597 4.847941 5.033951 4.193093 39 H 3.353242 1.084438 6.520218 3.869964 2.151084 40 H 2.154526 3.869361 8.638893 1.083796 3.413687 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321686 4.597427 7.073042 3.959613 5.097029 43 H 7.551608 8.273533 2.218441 8.904090 9.539432 44 H 5.464843 4.624641 7.983975 5.941411 5.158416 45 H 9.236168 9.481599 2.741122 10.608026 10.829783 46 H 7.248706 6.472830 2.661148 8.503905 7.838994 47 H 11.220535 11.088748 4.656949 12.588046 12.471324 48 H 9.671676 8.674388 4.626699 10.894554 10.001359 21 22 23 24 25 21 C 0.000000 22 C 6.830910 0.000000 23 C 4.712971 8.823591 0.000000 24 C 7.818136 2.537824 9.737702 0.000000 25 C 2.087147 7.641169 5.230763 7.970379 0.000000 26 C 8.919980 3.035042 11.051847 1.402920 9.145325 27 C 7.923310 3.766526 9.658377 1.403105 7.717712 28 C 9.957445 4.416211 12.139253 2.424540 9.969400 29 C 9.072224 4.950328 10.880106 2.424689 8.673047 30 C 10.029411 5.215544 12.065329 2.799978 9.757825 31 C 11.259738 6.621174 13.324545 4.229257 10.837080 32 H 4.794824 4.235886 4.841728 5.688578 5.922444 33 H 3.252364 3.764120 6.105017 4.580781 3.887728 34 H 2.648849 4.459146 5.152748 5.927749 4.131731 35 H 6.298037 4.864040 5.739787 4.855320 6.446914 36 H 5.964618 5.803992 4.337255 6.372016 6.411037 37 H 6.875160 4.702333 5.954261 5.378798 7.495196 38 H 3.676529 5.578217 5.086708 5.514823 3.138915 39 H 4.574341 7.202071 3.376877 7.304542 4.135086 40 H 4.612954 8.512981 2.163377 9.950801 5.907846 41 H 5.540613 9.384135 2.145529 9.744868 5.232629 42 H 1.080805 6.891297 4.799889 8.200875 3.147107 43 H 7.560204 1.081076 9.794800 2.946593 8.434241 44 H 3.132076 8.475683 5.778769 8.555216 1.081067 45 H 9.111675 2.745389 11.316579 2.163513 9.562218 46 H 7.258064 4.022663 8.734273 2.146586 6.942419 47 H 10.845747 5.084064 13.141089 3.409975 10.917002 48 H 9.366088 5.891502 11.014415 3.410213 8.734688 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812631 6.127965 8.077159 7.506246 8.384047 33 H 5.692823 4.836636 6.776284 6.072282 6.942399 34 H 6.976397 6.361823 8.189913 7.671553 8.499662 35 H 6.175519 4.653149 7.112684 5.833063 6.969405 36 H 7.656992 6.333573 8.709471 7.566437 8.673576 37 H 6.515661 5.584454 7.613288 6.829141 7.753751 38 H 6.857544 5.123448 7.696287 6.194157 7.411263 39 H 8.699357 6.870716 9.568416 7.934349 9.231991 40 H 11.136050 10.171215 12.359094 11.493728 12.526816 41 H 11.131781 9.360254 12.045736 10.422740 11.726783 42 H 9.237754 8.468689 10.358247 9.676452 10.560780 43 H 2.933858 4.309160 4.265563 5.311138 5.296185 44 H 9.732499 8.151831 10.447821 8.987514 10.109531 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395080 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254320 3.315312 0.000000 34 H 9.860562 2.586412 1.779276 0.000000 35 H 8.209479 3.061822 4.262399 4.716026 0.000000 36 H 9.948444 2.505693 4.735633 4.530749 1.776280 37 H 9.061012 2.487797 4.900107 4.856847 1.774644 38 H 8.573012 4.032778 2.551115 3.470923 3.471072 39 H 10.371391 4.285232 4.506256 4.628192 3.475858 40 H 13.875753 4.519557 6.127140 4.669935 6.483468 41 H 12.857395 5.783721 6.574140 6.173513 5.530224 42 H 11.839573 4.719926 3.649179 2.548087 6.703196 43 H 6.631095 5.175623 4.582823 5.225080 5.926548 44 H 11.093479 6.855920 4.776516 5.183204 7.044360 45 H 4.584413 6.847285 5.922228 7.009729 6.633306 46 H 4.601479 5.550361 4.326373 5.843847 3.811737 47 H 2.671109 8.960852 7.679310 9.041064 8.128104 48 H 2.673002 8.033464 6.550681 8.193980 6.060808 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968040 4.812841 0.000000 39 H 3.090796 4.641431 2.413446 0.000000 40 H 5.004394 6.210147 6.009135 4.953679 0.000000 41 H 4.483349 6.254669 4.749601 2.504938 4.301250 42 H 6.199534 7.012994 4.499669 5.237229 4.204090 43 H 6.850909 5.680138 6.555631 8.257516 9.355004 44 H 7.085537 8.241590 3.658948 4.495534 6.698019 45 H 7.966170 6.713307 7.401869 9.220408 11.195446 46 H 5.504451 4.984617 4.192132 5.839715 9.393583 47 H 9.695166 8.521331 8.735841 10.632247 13.276066 48 H 7.813682 7.251120 6.270385 7.896649 11.817920 41 42 43 44 45 41 H 0.000000 42 H 6.003690 0.000000 43 H 10.426751 7.554459 0.000000 44 H 5.441003 4.163721 9.271377 0.000000 45 H 11.588567 9.308012 2.291554 10.231689 0.000000 46 H 8.329007 7.866870 4.771086 7.348499 4.296628 47 H 13.103844 11.201872 4.726093 11.404313 2.462558 48 H 10.348269 10.060867 6.330374 8.927396 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864659 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3647847564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3104408574 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2036. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1350 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2036. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2240 2107. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000201 -0.000000641 -0.000000470 2 9 0.000000242 -0.000000290 0.000000373 3 9 -0.000000345 0.000000893 0.000000862 4 8 -0.000000131 0.000000407 0.000000164 5 7 0.000000093 -0.000000036 0.000000846 6 7 -0.000000100 -0.000000152 -0.000000403 7 7 0.000000047 0.000000037 0.000000847 8 7 0.000000076 -0.000000242 0.000001390 9 7 -0.000000250 -0.000000140 -0.000001061 10 6 -0.000000070 0.000000170 0.000000261 11 6 0.000000054 -0.000000074 -0.000000366 12 6 0.000000303 -0.000000249 0.000000388 13 6 -0.000000089 0.000000358 0.000000361 14 6 -0.000000358 0.000000303 -0.000000584 15 6 0.000000227 -0.000000386 -0.000000621 16 6 0.000000078 0.000000150 0.000000472 17 6 -0.000000326 0.000000753 0.000000423 18 6 0.000000058 -0.000000437 -0.000000752 19 6 -0.000000203 0.000000305 0.000000476 20 6 -0.000000416 0.000000927 0.000000681 21 6 0.000000640 -0.000000052 0.000001478 22 6 0.000000361 -0.000001037 -0.000000769 23 6 -0.000000045 0.000000737 0.000000792 24 6 0.000000080 -0.000000413 -0.000000788 25 6 0.000000602 0.000000546 0.000001786 26 6 0.000000186 -0.000000728 -0.000001039 27 6 -0.000000136 -0.000000035 -0.000000644 28 6 0.000000019 -0.000000632 -0.000001169 29 6 -0.000000116 0.000000004 -0.000000654 30 6 -0.000000042 -0.000000252 -0.000000957 31 6 -0.000000200 -0.000000214 -0.000001025 32 1 -0.000000000 -0.000000222 -0.000000255 33 1 0.000000269 -0.000000292 0.000000371 34 1 0.000000319 -0.000000509 0.000000420 35 1 -0.000000412 0.000000476 -0.000000563 36 1 -0.000000398 0.000000494 -0.000000468 37 1 -0.000000332 0.000000194 -0.000000950 38 1 -0.000000072 0.000000453 0.000000560 39 1 -0.000000400 0.000000895 0.000000484 40 1 0.000000116 0.000000137 0.000000667 41 1 -0.000000504 0.000001256 0.000000791 42 1 0.000000465 -0.000000373 0.000001205 43 1 0.000000490 -0.000001165 -0.000000841 44 1 0.000000087 0.000000535 0.000001721 45 1 0.000000296 -0.000001071 -0.000001106 46 1 -0.000000199 0.000000186 -0.000000489 47 1 0.000000190 -0.000000910 -0.000001229 48 1 -0.000000356 0.000000335 -0.000000618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001786 RMS 0.000000596 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 0.000000052 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= -1.50D-11 DEPred=-6.33D-12 R= 2.37D+00 Trust test= 2.37D+00 RLast= 4.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-6.18673743D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002717 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 -0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 -0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 -0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.743542D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664387 2.622774 2 9 0 -3.555852 -0.969131 1.768339 3 9 0 -6.961813 -0.892987 -1.449283 4 8 0 -0.770953 0.251586 -1.224666 5 7 0 -2.109160 1.983784 0.749134 6 7 0 1.548943 -1.080075 0.259552 7 7 0 -1.832913 2.689713 -0.368506 8 7 0 -3.694804 3.487541 0.625636 9 7 0 8.590527 0.980007 -1.725802 10 6 0 -1.492861 -0.226087 -0.115078 11 6 0 -0.877929 -1.596630 0.293747 12 6 0 -1.355129 0.789131 1.047524 13 6 0 -2.971501 -0.419452 -0.464913 14 6 0 -0.803469 -2.546288 -0.903087 15 6 0 0.481907 -1.425985 0.908983 16 6 0 -3.932427 -0.776908 0.480847 17 6 0 -3.422348 -0.231632 -1.772448 18 6 0 2.645809 -0.977207 1.082638 19 6 0 -5.275403 -0.941796 0.182410 20 6 0 -4.759812 -0.387376 -2.124194 21 6 0 -3.227279 2.461617 1.316801 22 6 0 2.399121 -1.256204 2.404363 23 6 0 -5.667105 -0.739847 -1.134728 24 6 0 3.931033 -0.573822 0.499594 25 6 0 -2.812035 3.580256 -0.395626 26 6 0 5.129832 -0.655497 1.223745 27 6 0 3.964119 -0.089700 -0.816931 28 6 0 6.329470 -0.255696 0.656721 29 6 0 5.158981 0.311322 -1.394549 30 6 0 6.349579 0.232052 -0.658454 31 6 0 7.584879 0.644230 -1.247509 32 1 0 -1.542633 -2.019848 1.054491 33 1 0 -0.300451 1.052195 1.158486 34 1 0 -1.726038 0.385131 1.988276 35 1 0 -0.126065 -2.143106 -1.657131 36 1 0 -1.792348 -2.676713 -1.350642 37 1 0 -0.432893 -3.524761 -0.586501 38 1 0 -0.969623 1.204755 -1.298568 39 1 0 -2.689634 0.037785 -2.525143 40 1 0 -5.988798 -1.215297 0.951096 41 1 0 -5.101278 -0.239690 -3.142955 42 1 0 -3.649755 2.040217 2.217952 43 1 0 3.081136 -1.233104 3.242843 44 1 0 -2.880747 4.322622 -1.178491 45 1 0 5.131371 -1.047074 2.236258 46 1 0 3.035136 -0.032054 -1.374357 47 1 0 7.254509 -0.322917 1.220345 48 1 0 5.179371 0.688150 -2.412215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443492 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558925 4.266602 6.299781 0.000000 5 N 4.998837 3.442586 6.054509 2.947404 0.000000 6 N 2.562470 5.324254 8.682631 3.059108 4.796732 7 N 5.879785 4.574031 6.348971 2.793785 1.350469 8 N 7.090678 4.602933 5.845311 4.737502 2.188791 9 N 9.348450 12.788381 15.667158 9.403141 11.027973 10 C 3.819709 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120809 6.367645 2.394353 3.813485 12 C 3.595586 2.907618 6.363841 2.406878 1.443882 13 C 4.992525 2.372978 4.137125 2.422793 2.827204 14 C 3.952138 4.147235 6.399760 2.816482 4.995619 15 C 1.750776 4.153397 7.826523 2.989374 4.285522 16 C 5.224041 1.355136 3.593891 3.736508 3.319292 17 C 6.226584 3.619240 3.615195 2.750174 3.604290 18 C 2.538183 6.239460 9.936001 4.302075 5.611455 19 C 6.539888 2.339395 2.347080 4.867657 4.348021 20 C 7.383138 4.115795 2.357955 4.138649 4.572129 21 C 5.877052 3.475900 5.731608 4.168552 1.341924 22 C 1.713894 5.995719 10.129639 5.049025 5.793263 23 C 7.492605 3.596909 1.341144 4.996331 4.860665 24 C 3.977811 7.603909 11.070414 5.075731 6.564111 25 C 7.021218 5.092438 6.191991 3.991662 2.086440 26 C 4.708228 8.708390 12.385853 6.452657 7.719719 27 C 4.964738 8.000437 10.973656 4.764833 6.605801 28 C 6.082118 9.973178 13.472178 7.362945 8.731225 29 C 6.284173 9.359046 12.180600 5.932668 7.760051 30 C 6.762408 10.268872 13.382237 7.143036 8.752151 31 C 8.187731 11.653933 14.629080 8.365083 9.987761 32 H 2.799489 2.380470 6.075048 3.308997 4.055029 33 H 3.259626 3.880118 7.413362 2.557687 2.075297 34 H 3.275453 2.287054 6.392475 3.354552 2.058627 35 H 4.394585 4.987535 6.952226 2.517431 5.172427 36 H 4.823997 3.969109 5.469440 3.103877 5.121489 37 H 3.893218 4.672193 7.092067 3.844780 5.910825 38 H 5.153866 4.562924 6.350557 0.976455 2.469517 39 H 6.420450 4.494241 4.502813 2.327721 3.852888 40 H 6.956523 2.578315 2.610069 5.840513 5.032544 41 H 8.336568 5.200119 2.599406 4.761607 5.389338 42 H 5.765105 3.044199 5.746480 4.830975 2.129330 43 H 2.451461 6.803929 11.090200 6.082888 6.595917 44 H 7.966710 6.094442 6.628047 4.585487 3.127499 45 H 4.442548 8.700165 12.643261 6.964334 7.988926 46 H 4.885518 7.361778 10.034231 3.819578 5.919172 47 H 6.788877 10.843514 14.476038 8.409291 9.655113 48 H 7.107343 9.824853 12.281513 6.083356 8.049564 6 7 8 9 10 6 N 0.000000 7 N 5.103206 0.000000 8 N 6.963764 2.256432 0.000000 9 N 7.600624 10.649576 12.757209 0.000000 10 C 3.181542 2.946481 4.380439 10.282209 0.000000 11 C 2.481472 4.441094 5.821832 10.018448 1.556813 12 C 3.542381 2.417774 3.596316 10.326851 1.549606 13 C 4.625547 3.312490 4.120323 11.714471 1.531716 14 C 3.005886 5.362951 6.863228 10.067710 2.545497 15 C 1.296140 4.891762 6.455070 8.858929 2.527481 16 C 5.494206 4.140872 4.273517 12.836683 2.570995 17 C 5.437151 3.609933 4.433654 12.073915 2.543586 18 C 1.375197 5.967502 7.768282 6.859861 4.373476 19 C 6.826182 5.034094 4.723745 14.127938 3.861135 20 C 6.779562 4.595395 4.869372 13.426095 3.838689 21 C 6.039342 2.199214 1.322424 12.292809 3.504602 22 C 2.313879 6.416321 7.924828 7.771256 4.749341 23 C 7.357385 5.200962 4.985946 14.373146 4.327580 24 C 2.447093 6.680369 8.640830 5.392370 5.469677 25 C 6.416079 1.323813 1.353091 11.770688 4.038214 26 C 3.732653 7.887048 9.767124 4.832299 6.770295 27 C 2.823603 6.444518 8.575358 4.834664 5.503619 28 C 4.867318 8.737907 10.700414 3.509381 7.860369 29 C 4.207661 7.456279 9.620761 3.511748 6.795061 30 C 5.060684 8.548530 10.636576 2.592396 7.874580 31 C 6.455771 9.677368 11.782374 1.163116 9.189407 32 H 3.327603 4.928403 5.928498 10.927493 2.141950 33 H 2.962248 2.713229 4.211469 9.347397 2.162824 34 H 3.982564 3.298021 3.918900 10.980882 2.202738 35 H 2.758507 5.284887 7.046354 9.259457 2.814431 36 H 4.038094 5.455709 6.747076 11.014375 2.760775 37 H 3.258830 6.373953 7.828264 10.149535 3.496716 38 H 3.740503 1.953301 4.042312 9.572331 1.929180 39 H 5.193233 3.523887 4.778974 11.347633 2.703758 40 H 7.570604 5.853361 5.242615 14.984721 4.725327 41 H 7.517230 5.192416 5.483858 13.818883 4.710510 42 H 6.371657 3.226844 2.152265 12.903556 3.902737 43 H 3.357239 7.251084 8.663003 7.742008 5.762912 44 H 7.132969 2.102480 2.148238 11.960884 4.873174 45 H 4.091729 8.321637 10.052771 5.636732 7.076952 46 H 2.444745 5.667244 7.853637 5.657752 4.703848 47 H 5.835229 9.704722 11.608649 3.487455 8.849249 48 H 4.842001 7.573317 9.788571 3.491752 7.115571 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529643 3.903105 3.068516 0.000000 15 C 1.502261 2.881081 3.850548 2.488145 0.000000 16 C 3.168108 3.068561 1.394853 3.851799 4.482292 17 C 3.550557 3.642471 1.395775 3.601659 4.884645 18 C 3.663709 4.373636 5.853220 4.278158 2.216762 19 C 4.447356 4.371851 2.449456 4.873489 5.823140 20 C 4.730513 4.799566 2.439733 4.669545 6.144468 21 C 4.799527 2.524810 3.397129 5.990148 5.388675 22 C 3.912754 4.485398 6.146257 4.781226 2.437355 23 C 5.070584 5.068839 2.795994 5.193442 6.515971 24 C 4.920836 5.486472 6.971304 5.317297 3.576346 25 C 5.569214 3.463472 4.003485 6.467333 6.133066 26 C 6.151733 6.646256 8.278821 6.580468 4.721857 27 C 5.191326 5.704641 6.952372 5.363967 4.109773 28 C 7.340058 7.765143 9.369789 7.652361 5.968853 29 C 6.552474 6.973210 8.216021 6.630104 5.495409 30 C 7.515826 7.910956 9.345826 7.677572 6.295675 31 C 8.889096 9.231029 10.638657 8.981225 7.706391 32 H 1.095297 2.815239 2.628977 2.157688 2.114854 33 H 2.845615 1.092639 3.454805 4.177582 2.610691 34 H 2.741914 1.088946 2.866473 4.219518 3.052873 35 H 2.160986 4.174179 3.533960 1.090877 2.732916 36 H 2.169506 4.237267 2.696320 1.093251 3.441287 37 H 2.165775 4.704277 4.012762 1.093144 2.734628 38 H 3.223606 2.413609 2.709344 3.775492 3.728406 39 H 3.728234 3.887078 2.129099 3.586937 4.898419 40 H 5.167060 5.049547 3.426737 5.665436 6.474271 41 H 5.611496 5.714213 3.426394 5.367362 6.999818 42 H 4.961073 2.863639 3.702401 6.235244 5.549648 43 H 4.950102 5.346896 7.144501 5.831238 3.498585 44 H 6.419993 4.446146 4.796321 7.181424 6.979360 45 H 6.339326 6.845394 8.564273 6.879350 4.850026 46 H 4.532388 5.080775 6.087434 4.612846 3.698062 47 H 8.283566 8.682878 10.364396 8.624578 6.868904 48 H 7.016647 7.394571 8.453135 6.966594 6.129118 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608742 6.747587 0.000000 19 C 1.385581 2.785609 7.972281 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418201 4.103060 6.809810 4.130966 4.722908 22 C 6.634617 7.237748 1.373191 7.995889 8.515457 23 C 2.370772 2.388284 8.606834 1.388908 1.387969 24 C 7.866105 7.703991 1.467808 9.219244 9.080188 25 C 4.583488 4.098611 7.262493 5.181820 4.745934 26 C 9.093469 9.071749 2.508740 10.461131 10.444407 27 C 8.031931 7.449366 2.476685 9.332390 8.826354 28 C 10.276630 10.049846 3.777742 11.634809 11.433416 29 C 9.346393 8.606790 3.756700 10.627016 9.970107 30 C 10.394021 9.846144 4.267507 11.714315 11.222774 31 C 11.732654 11.054489 5.696757 13.036372 12.418703 32 H 2.754104 3.837008 4.316357 3.981996 4.808248 33 H 4.122628 4.470439 3.578362 5.447831 5.721386 34 H 2.913903 4.171440 4.667890 4.197604 5.168458 35 H 4.574477 3.812153 4.068039 5.598458 4.977182 36 H 3.397579 2.968710 5.339140 4.182326 3.826916 37 H 4.575660 4.603044 4.330642 5.541916 5.561467 38 H 3.983907 2.881602 4.847933 5.033956 4.193098 39 H 3.353242 1.084438 6.520218 3.869965 2.151084 40 H 2.154525 3.869361 8.638891 1.083796 3.413688 41 H 3.845355 2.167294 8.855334 3.403135 1.084567 42 H 3.321692 4.597424 7.073042 3.959617 5.097026 43 H 7.551609 8.273536 2.218441 8.904091 9.539434 44 H 5.464855 4.624646 7.983966 5.941425 5.158423 45 H 9.236174 9.481603 2.741120 10.608031 10.829785 46 H 7.248691 6.472821 2.661148 8.503893 7.838987 47 H 11.220539 11.088752 4.656948 12.588050 12.471327 48 H 9.671663 8.674380 4.626699 10.894544 10.001353 21 22 23 24 25 21 C 0.000000 22 C 6.830912 0.000000 23 C 4.712973 8.823592 0.000000 24 C 7.818129 2.537824 9.737701 0.000000 25 C 2.087147 7.641167 5.230773 7.970367 0.000000 26 C 8.919998 3.035044 11.051848 1.402920 9.145339 27 C 7.923272 3.766522 9.658372 1.403105 7.717664 28 C 9.957457 4.416211 12.139254 2.424540 9.969407 29 C 9.072185 4.950324 10.880101 2.424688 8.672997 30 C 10.029397 5.215542 12.065327 2.799977 9.757803 31 C 11.259722 6.621171 13.324543 4.229256 10.837055 32 H 4.794828 4.235885 4.841730 5.688578 5.922448 33 H 3.252362 3.764120 6.105015 4.580778 3.887726 34 H 2.648849 4.459153 5.152741 5.927750 4.131731 35 H 6.298037 4.864041 5.739787 4.855323 6.446914 36 H 5.964622 5.803992 4.337258 6.372018 6.411043 37 H 6.875164 4.702331 5.954265 5.378801 7.495199 38 H 3.676529 5.578213 5.086713 5.514812 3.138915 39 H 4.574337 7.202074 3.376877 7.304541 4.135084 40 H 4.612963 8.512980 2.163377 9.950798 5.907860 41 H 5.540610 9.384137 2.145529 9.744868 5.232632 42 H 1.080805 6.891302 4.799888 8.200872 3.147107 43 H 7.560205 1.081076 9.794801 2.946590 8.434237 44 H 3.132076 8.475680 5.778780 8.555201 1.081067 45 H 9.111715 2.745394 11.316581 2.163512 9.562254 46 H 7.258000 4.022659 8.734265 2.146587 6.942342 47 H 10.845774 5.084065 13.141092 3.409975 10.917025 48 H 9.366029 5.891497 11.014408 3.410213 8.734614 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812627 6.127969 8.077156 7.506250 8.384047 33 H 5.692841 4.836605 6.776297 6.072255 6.942392 34 H 6.976415 6.361803 8.189927 7.671535 8.499659 35 H 6.175507 4.653173 7.112676 5.833086 6.969412 36 H 7.656981 6.333593 8.709464 7.566456 8.673582 37 H 6.515641 5.584484 7.613274 6.829168 7.753757 38 H 6.857548 5.123417 7.696287 6.194129 7.411250 39 H 8.699359 6.870711 9.568418 7.934345 9.231990 40 H 11.136052 10.171206 12.359094 11.493720 12.526812 41 H 11.131783 9.360252 12.045738 10.422738 11.726783 42 H 9.237774 8.468656 10.358262 9.676419 10.560770 43 H 2.933861 4.309152 4.265563 5.311129 5.296179 44 H 9.732512 8.151779 10.447827 8.987460 10.109507 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254312 3.315309 0.000000 34 H 9.860558 2.586410 1.779276 0.000000 35 H 8.209488 3.061822 4.262401 4.716025 0.000000 36 H 9.948451 2.505693 4.735634 4.530746 1.776280 37 H 9.061020 2.487798 4.900107 4.856846 1.774644 38 H 8.572998 4.032778 2.551114 3.470921 3.471071 39 H 10.371390 4.285236 4.506256 4.628187 3.475862 40 H 13.875749 4.519555 6.127138 4.669929 6.483464 41 H 12.857395 5.783726 6.574139 6.173507 5.530227 42 H 11.839561 4.719930 3.649177 2.548088 6.703198 43 H 6.631089 5.175624 4.582822 5.225088 5.926549 44 H 11.093451 6.855923 4.776514 5.183204 7.044360 45 H 4.584413 6.847276 5.922264 7.009762 6.633280 46 H 4.601479 5.550369 4.326318 5.843810 3.811784 47 H 2.671109 8.960847 7.679334 9.041088 8.128089 48 H 2.673002 8.033470 6.550640 8.193950 6.060843 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968045 4.812842 0.000000 39 H 3.090805 4.641438 2.413450 0.000000 40 H 5.004390 6.210145 6.009139 4.953679 0.000000 41 H 4.483357 6.254676 4.749606 2.504938 4.301251 42 H 6.199537 7.012998 4.499669 5.237225 4.204096 43 H 6.850909 5.680138 6.555625 8.257518 9.355005 44 H 7.085544 8.241593 3.658948 4.495534 6.698035 45 H 7.966145 6.713266 7.401883 9.220411 11.195450 46 H 5.504487 4.984671 4.192081 5.839707 9.393571 47 H 9.695151 8.521305 8.735849 10.632251 13.276069 48 H 7.813713 7.251163 6.270345 7.896642 11.817909 41 42 43 44 45 41 H 0.000000 42 H 6.003684 0.000000 43 H 10.426754 7.554464 0.000000 44 H 5.441008 4.163721 9.271371 0.000000 45 H 11.588569 9.308055 2.291568 10.231724 0.000000 46 H 8.329003 7.866814 4.771076 7.348417 4.296628 47 H 13.103847 11.201901 4.726095 11.404335 2.462559 48 H 10.348266 10.060815 6.330363 8.927315 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864657 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3650359947 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3106920898 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1332. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2279 1747. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 618. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2413 768. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000458 -0.000001114 -0.000000723 2 9 0.000000205 -0.000000251 0.000000281 3 9 -0.000000208 0.000000908 0.000000917 4 8 -0.000000257 0.000000374 0.000000257 5 7 0.000000502 -0.000000143 0.000001099 6 7 0.000000066 -0.000000325 -0.000000720 7 7 0.000000321 0.000000539 0.000001413 8 7 0.000000750 0.000000508 0.000002009 9 7 -0.000000110 -0.000000100 -0.000001143 10 6 0.000000031 0.000000049 0.000000106 11 6 -0.000000190 -0.000000009 -0.000000261 12 6 0.000000131 -0.000000176 0.000000551 13 6 -0.000000059 0.000000321 0.000000343 14 6 -0.000000258 0.000000325 -0.000000594 15 6 -0.000000105 -0.000000133 -0.000000288 16 6 -0.000000042 0.000000102 0.000000371 17 6 -0.000000242 0.000000723 0.000000597 18 6 0.000000143 -0.000000630 -0.000000671 19 6 0.000000184 0.000000310 0.000000761 20 6 -0.000000292 0.000000956 0.000000673 21 6 0.000000063 -0.000000343 0.000000898 22 6 0.000000262 -0.000000634 -0.000000649 23 6 -0.000000434 0.000000705 0.000000606 24 6 0.000000066 -0.000000457 -0.000000766 25 6 -0.000000354 -0.000000079 0.000001037 26 6 0.000000150 -0.000000742 -0.000000939 27 6 -0.000000125 -0.000000074 -0.000000703 28 6 0.000000180 -0.000000664 -0.000001020 29 6 -0.000000217 0.000000039 -0.000000779 30 6 -0.000000055 -0.000000263 -0.000000990 31 6 -0.000000237 -0.000000224 -0.000000947 32 1 0.000000080 -0.000000204 -0.000000385 33 1 0.000000284 -0.000000358 0.000000358 34 1 0.000000409 -0.000000417 0.000000411 35 1 -0.000000412 0.000000469 -0.000000594 36 1 -0.000000391 0.000000521 -0.000000451 37 1 -0.000000339 0.000000193 -0.000000907 38 1 -0.000000159 0.000000387 0.000000480 39 1 -0.000000387 0.000000918 0.000000441 40 1 0.000000034 0.000000141 0.000000598 41 1 -0.000000529 0.000001256 0.000000753 42 1 0.000000585 -0.000000401 0.000001168 43 1 0.000000401 -0.000001158 -0.000000836 44 1 0.000000175 0.000000543 0.000001735 45 1 0.000000296 -0.000000977 -0.000001144 46 1 -0.000000230 0.000000153 -0.000000468 47 1 0.000000175 -0.000000861 -0.000001269 48 1 -0.000000321 0.000000297 -0.000000618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002009 RMS 0.000000602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000388 RMS 0.000000065 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= 1.36D-12 DEPred=-1.74D-11 R=-7.82D-02 Trust test=-7.82D-02 RLast= 9.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.01381582D-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= 2.19664431D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 -0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59495 0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 0.00000 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0.02595 D103 0.00896 0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11844 -0.00000 0.00000 -0.00000 -0.00000 -3.11844 D105 3.13140 0.00000 0.00000 0.00000 0.00000 3.13140 D106 -0.00692 -0.00000 0.00000 0.00000 0.00000 -0.00692 D107 -0.00746 0.00000 0.00000 0.00000 0.00000 -0.00746 D108 3.13740 -0.00000 0.00000 0.00000 0.00000 3.13740 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13922 -0.00000 0.00000 -0.00000 -0.00000 -3.13922 D111 3.12324 0.00000 0.00000 0.00000 0.00000 3.12324 D112 -0.01164 0.00000 0.00000 0.00000 0.00000 -0.01164 D113 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13818 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D116 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D117 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 -0.00000 -0.00000 -3.14053 D119 3.13304 0.00000 0.00000 0.00000 0.00000 3.13304 D120 -0.00560 0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 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 0.000022 0.000004 NO Predicted change in Energy=-1.969198D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748935 -1.664401 2.622767 2 9 0 -3.555855 -0.969127 1.768338 3 9 0 -6.961811 -0.892983 -1.449288 4 8 0 -0.770955 0.251595 -1.224663 5 7 0 -2.109162 1.983784 0.749147 6 7 0 1.548945 -1.080077 0.259549 7 7 0 -1.832919 2.689720 -0.368490 8 7 0 -3.694814 3.487534 0.625655 9 7 0 8.590531 0.979996 -1.725806 10 6 0 -1.492861 -0.226083 -0.115076 11 6 0 -0.877928 -1.596628 0.293741 12 6 0 -1.355128 0.789131 1.047530 13 6 0 -2.971501 -0.419448 -0.464913 14 6 0 -0.803467 -2.546279 -0.903098 15 6 0 0.481907 -1.425986 0.908978 16 6 0 -3.932428 -0.776904 0.480845 17 6 0 -3.422346 -0.231627 -1.772448 18 6 0 2.645811 -0.977210 1.082635 19 6 0 -5.275403 -0.941793 0.182407 20 6 0 -4.759809 -0.387371 -2.124196 21 6 0 -3.227285 2.461609 1.316813 22 6 0 2.399120 -1.256209 2.404360 23 6 0 -5.667103 -0.739843 -1.134732 24 6 0 3.931035 -0.573824 0.499593 25 6 0 -2.812049 3.580253 -0.395611 26 6 0 5.129828 -0.655461 1.223759 27 6 0 3.964128 -0.089742 -0.816946 28 6 0 6.329466 -0.255662 0.656733 29 6 0 5.158990 0.311278 -1.394565 30 6 0 6.349582 0.232045 -0.658456 31 6 0 7.584882 0.644221 -1.247512 32 1 0 -1.542632 -2.019850 1.054483 33 1 0 -0.300450 1.052195 1.158489 34 1 0 -1.726033 0.385128 1.988282 35 1 0 -0.126062 -2.143094 -1.657139 36 1 0 -1.792346 -2.676701 -1.350654 37 1 0 -0.432892 -3.524754 -0.586516 38 1 0 -0.969630 1.204763 -1.298565 39 1 0 -2.689631 0.037791 -2.525142 40 1 0 -5.988800 -1.215294 0.951091 41 1 0 -5.101274 -0.239684 -3.142958 42 1 0 -3.649758 2.040204 2.217964 43 1 0 3.081134 -1.233113 3.242841 44 1 0 -2.880764 4.322622 -1.178474 45 1 0 5.131363 -1.047002 2.236285 46 1 0 3.035149 -0.032125 -1.374383 47 1 0 7.254500 -0.322852 1.220370 48 1 0 5.179385 0.688074 -2.412243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443498 0.000000 3 F 8.753989 4.686091 0.000000 4 O 4.558928 4.266601 6.299779 0.000000 5 N 4.998843 3.442580 6.054512 2.947406 0.000000 6 N 2.562469 5.324259 8.682631 3.059113 4.796738 7 N 5.879792 4.574025 6.348970 2.793788 1.350469 8 N 7.090684 4.602919 5.845305 4.737503 2.188791 9 N 9.348452 12.788386 15.667158 9.403145 11.027983 10 C 3.819711 2.890555 5.668712 1.407305 2.451575 11 C 2.841766 3.120814 6.367644 2.394352 3.813486 12 C 3.595591 2.907617 6.363843 2.406878 1.443882 13 C 4.992526 2.372978 4.137125 2.422792 2.827206 14 C 3.952136 4.147242 6.399758 2.816480 4.995620 15 C 1.750776 4.153401 7.826522 2.989376 4.285525 16 C 5.224044 1.355136 3.593890 3.736507 3.319290 17 C 6.226583 3.619240 3.615195 2.750172 3.604295 18 C 2.538183 6.239464 9.936001 4.302078 5.611459 19 C 6.539890 2.339395 2.347080 4.867656 4.348020 20 C 7.383138 4.115795 2.357955 4.138647 4.572134 21 C 5.877057 3.475886 5.731604 4.168551 1.341924 22 C 1.713894 5.995721 10.129638 5.049026 5.793263 23 C 7.492606 3.596909 1.341143 4.996329 4.860668 24 C 3.977812 7.603913 11.070415 5.075735 6.564116 25 C 7.021226 5.092424 6.191979 3.991661 2.086440 26 C 4.708228 8.708389 12.385852 6.452655 7.719705 27 C 4.964740 8.000447 10.973658 4.764845 6.605831 28 C 6.082118 9.973178 13.472177 7.362944 8.731214 29 C 6.284175 9.359056 12.180602 5.932679 7.760078 30 C 6.762410 10.268877 13.382238 7.143040 8.752159 31 C 8.187733 11.653938 14.629080 8.365088 9.987770 32 H 2.799489 2.380478 6.075047 3.308996 4.055031 33 H 3.259634 3.880119 7.413363 2.557685 2.075297 34 H 3.275455 2.287057 6.392482 3.354552 2.058627 35 H 4.394583 4.987541 6.952225 2.517431 5.172428 36 H 4.823996 3.969116 5.469437 3.103873 5.121490 37 H 3.893215 4.672201 7.092064 3.844780 5.910826 38 H 5.153873 4.562921 6.350550 0.976454 2.469519 39 H 6.420449 4.494241 4.502813 2.327719 3.852895 40 H 6.956527 2.578316 2.610068 5.840511 5.032542 41 H 8.336567 5.200119 2.599406 4.761604 5.389344 42 H 5.765107 3.044184 5.746479 4.830974 2.129329 43 H 2.451459 6.803930 11.090198 6.082889 6.595916 44 H 7.966718 6.094428 6.628033 4.585487 3.127499 45 H 4.442547 8.700160 12.643260 6.964329 7.988895 46 H 4.885520 7.361793 10.034236 3.819599 5.919223 47 H 6.788877 10.843510 14.476036 8.409287 9.655091 48 H 7.107345 9.824866 12.281517 6.083371 8.049606 6 7 8 9 10 6 N 0.000000 7 N 5.103215 0.000000 8 N 6.963771 2.256432 0.000000 9 N 7.600623 10.649590 12.757226 0.000000 10 C 3.181545 2.946483 4.380437 10.282211 0.000000 11 C 2.481473 4.441096 5.821831 10.018447 1.556813 12 C 3.542385 2.417775 3.596316 10.326856 1.549607 13 C 4.625549 3.312490 4.120319 11.714473 1.531715 14 C 3.005884 5.362952 6.863226 10.067704 2.545497 15 C 1.296140 4.891767 6.455072 8.858929 2.527482 16 C 5.494209 4.140869 4.273508 12.836686 2.570995 17 C 5.437151 3.609937 4.433655 12.073915 2.543585 18 C 1.375198 5.967509 7.768288 6.859862 4.373478 19 C 6.826184 5.034090 4.723735 14.127940 3.861135 20 C 6.779562 4.595397 4.869373 13.426094 3.838688 21 C 6.039347 2.199213 1.322424 12.292822 3.504599 22 C 2.313879 6.416324 7.924830 7.771259 4.749341 23 C 7.357386 5.200961 4.985941 14.373147 4.327580 24 C 2.447093 6.680378 8.640839 5.392371 5.469679 25 C 6.416087 1.323813 1.353091 11.770709 4.038211 26 C 3.732657 7.887036 9.767110 4.832299 6.770292 27 C 2.823599 6.444554 8.575394 4.834664 5.503629 28 C 4.867320 8.737899 10.700405 3.509381 7.860367 29 C 4.207659 7.456314 9.620797 3.511748 6.795070 30 C 5.060684 8.548542 10.636590 2.592396 7.874583 31 C 6.455771 9.677382 11.782390 1.163117 9.189410 32 H 3.327603 4.928404 5.928496 10.927492 2.141950 33 H 2.962252 2.713229 4.211472 9.347402 2.162824 34 H 3.982565 3.298021 3.918900 10.980884 2.202740 35 H 2.758504 5.284890 7.046354 9.259450 2.814432 36 H 4.038092 5.455709 6.747072 11.014368 2.760774 37 H 3.258826 6.373954 7.828261 10.149528 3.496716 38 H 3.740512 1.953305 4.042312 9.572343 1.929180 39 H 5.193232 3.523894 4.778980 11.347632 2.703758 40 H 7.570608 5.853356 5.242602 14.984725 4.725327 41 H 7.517228 5.192420 5.483861 13.818881 4.710510 42 H 6.371660 3.226844 2.152265 12.903567 3.902734 43 H 3.357239 7.251086 8.663004 7.742013 5.762911 44 H 7.132978 2.102480 2.148239 11.960908 4.873172 45 H 4.091736 8.321609 10.052738 5.636731 7.076945 46 H 2.444737 5.667305 7.853697 5.657752 4.703865 47 H 5.835232 9.704703 11.608626 3.487455 8.849243 48 H 4.841996 7.573369 9.788626 3.491752 7.115583 11 12 13 14 15 11 C 0.000000 12 C 2.547109 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529642 3.903106 3.068515 0.000000 15 C 1.502261 2.881083 3.850549 2.488144 0.000000 16 C 3.168110 3.068562 1.394853 3.851802 4.482294 17 C 3.550553 3.642474 1.395775 3.601654 4.884643 18 C 3.663710 4.373638 5.853221 4.278157 2.216762 19 C 4.447357 4.371852 2.449455 4.873490 5.823141 20 C 4.730510 4.799568 2.439733 4.669540 6.144466 21 C 4.799524 2.524810 3.397125 5.990145 5.388676 22 C 3.912754 4.485397 6.146256 4.781226 2.437355 23 C 5.070583 5.068842 2.795994 5.193440 6.515971 24 C 4.920836 5.486474 6.971306 5.317295 3.576347 25 C 5.569212 3.463472 4.003478 6.467329 6.133069 26 C 6.151737 6.646244 8.278819 6.580479 4.721860 27 C 5.191323 5.704662 6.952379 5.363949 4.109771 28 C 7.340061 7.765134 9.369787 7.652368 5.968855 29 C 6.552471 6.973228 8.216027 6.630088 5.495408 30 C 7.515826 7.910960 9.345827 7.677568 6.295675 31 C 8.889096 9.231034 10.638659 8.981220 7.706391 32 H 1.095297 2.815241 2.628976 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610694 34 H 2.741916 1.088946 2.866478 4.219520 3.052873 35 H 2.160986 4.174180 3.533961 1.090877 2.732915 36 H 2.169506 4.237268 2.696319 1.093251 3.441287 37 H 2.165775 4.704278 4.012760 1.093144 2.734627 38 H 3.223607 2.413611 2.709340 3.775490 3.728411 39 H 3.728229 3.887080 2.129099 3.586929 4.898416 40 H 5.167062 5.049548 3.426738 5.665440 6.474273 41 H 5.611493 5.714216 3.426394 5.367355 6.999815 42 H 4.961070 2.863638 3.702397 6.235240 5.549646 43 H 4.950102 5.346895 7.144500 5.831238 3.498585 44 H 6.419991 4.446146 4.796314 7.181420 6.979363 45 H 6.339333 6.845370 8.564268 6.879372 4.850032 46 H 4.532381 5.080812 6.087446 4.612814 3.698057 47 H 8.283570 8.682861 10.364391 8.624591 6.868907 48 H 7.016642 7.394599 8.453144 6.966569 6.129116 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608744 6.747586 0.000000 19 C 1.385581 2.785608 7.972283 0.000000 20 C 2.760894 1.391686 8.091655 2.427681 0.000000 21 C 3.418192 4.103060 6.809814 4.130957 4.722908 22 C 6.634617 7.237746 1.373191 7.995889 8.515455 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866107 7.703991 1.467808 9.219246 9.080187 25 C 4.583476 4.098606 7.262501 5.181806 4.745927 26 C 9.093468 9.071746 2.508741 10.461129 10.444405 27 C 8.031939 7.449370 2.476685 9.332396 8.826356 28 C 10.276629 10.049843 3.777743 11.634808 11.433414 29 C 9.346400 8.606792 3.756700 10.627022 9.970108 30 C 10.394023 9.846144 4.267508 11.714317 11.222774 31 C 11.732657 11.054489 5.696758 13.036373 12.418702 32 H 2.754106 3.837005 4.316358 3.981997 4.808245 33 H 4.122629 4.470439 3.578365 5.447833 5.721386 34 H 2.913909 4.171445 4.667888 4.197610 5.168465 35 H 4.574480 3.812150 4.068037 5.598461 4.977179 36 H 3.397583 2.968703 5.339139 4.182328 3.826909 37 H 4.575662 4.603037 4.330642 5.541917 5.561460 38 H 3.983902 2.881596 4.847942 5.033950 4.193091 39 H 3.353242 1.084438 6.520216 3.869964 2.151084 40 H 2.154526 3.869361 8.638894 1.083796 3.413687 41 H 3.845355 2.167294 8.855332 3.403135 1.084567 42 H 3.321684 4.597425 7.073043 3.959611 5.097027 43 H 7.551609 8.273533 2.218441 8.904091 9.539432 44 H 5.464843 4.624641 7.983975 5.941410 5.158415 45 H 9.236170 9.481599 2.741122 10.608028 10.829783 46 H 7.248703 6.472828 2.661148 8.503903 7.838992 47 H 11.220536 11.088748 4.656949 12.588047 12.471324 48 H 9.671673 8.674385 4.626699 10.894552 10.001357 21 22 23 24 25 21 C 0.000000 22 C 6.830912 0.000000 23 C 4.712969 8.823591 0.000000 24 C 7.818136 2.537824 9.737701 0.000000 25 C 2.087147 7.641171 5.230761 7.970378 0.000000 26 C 8.919984 3.035043 11.051847 1.402920 9.145329 27 C 7.923303 3.766525 9.658376 1.403105 7.717704 28 C 9.957447 4.416211 12.139253 2.424540 9.969402 29 C 9.072216 4.950327 10.880104 2.424689 8.673037 30 C 10.029408 5.215544 12.065328 2.799978 9.757821 31 C 11.259734 6.621173 13.324544 4.229256 10.837075 32 H 4.794825 4.235886 4.841729 5.688578 5.922445 33 H 3.252364 3.764121 6.105017 4.580780 3.887728 34 H 2.648849 4.459147 5.152748 5.927748 4.131731 35 H 6.298036 4.864040 5.739787 4.855320 6.446912 36 H 5.964617 5.803992 4.337255 6.372016 6.411035 37 H 6.875160 4.702333 5.954262 5.378799 7.495196 38 H 3.676529 5.578218 5.086707 5.514822 3.138914 39 H 4.574340 7.202070 3.376877 7.304540 4.135085 40 H 4.612953 8.512982 2.163377 9.950802 5.907844 41 H 5.540612 9.384134 2.145529 9.744867 5.232627 42 H 1.080805 6.891299 4.799887 8.200875 3.147107 43 H 7.560205 1.081076 9.794800 2.946592 8.434242 44 H 3.132076 8.475684 5.778768 8.555214 1.081067 45 H 9.111683 2.745390 11.316579 2.163512 9.562226 46 H 7.258052 4.022662 8.734271 2.146586 6.942405 47 H 10.845752 5.084064 13.141089 3.409975 10.917007 48 H 9.366076 5.891501 11.014413 3.410213 8.734673 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812631 6.127966 8.077159 7.506247 8.384047 33 H 5.692826 4.836630 6.776285 6.072276 6.942396 34 H 6.976399 6.361818 8.189914 7.671548 8.499660 35 H 6.175517 4.653153 7.112683 5.833067 6.969406 36 H 7.656991 6.333576 8.709470 7.566440 8.673577 37 H 6.515658 5.584459 7.613286 6.829146 7.753752 38 H 6.857546 5.123443 7.696288 6.194153 7.411261 39 H 8.699356 6.870713 9.568414 7.934346 9.231989 40 H 11.136052 10.171214 12.359095 11.493727 12.526815 41 H 11.131780 9.360252 12.045735 10.422738 11.726781 42 H 9.237758 8.468683 10.358250 9.676445 10.560778 43 H 2.933858 4.309159 4.265563 5.311137 5.296184 44 H 9.732502 8.151822 10.447823 8.987504 10.109526 45 H 1.085595 3.406025 2.134633 3.876695 3.391098 46 H 3.395080 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254317 3.315313 0.000000 34 H 9.860559 2.586414 1.779276 0.000000 35 H 8.209481 3.061821 4.262399 4.716026 0.000000 36 H 9.948445 2.505692 4.735633 4.530749 1.776280 37 H 9.061014 2.487797 4.900107 4.856848 1.774644 38 H 8.573010 4.032778 2.551116 3.470923 3.471071 39 H 10.371389 4.285232 4.506256 4.628192 3.475856 40 H 13.875752 4.519558 6.127140 4.669935 6.483469 41 H 12.857393 5.783722 6.574140 6.173513 5.530222 42 H 11.839570 4.719926 3.649179 2.548087 6.703195 43 H 6.631094 5.175624 4.582823 5.225081 5.926548 44 H 11.093473 6.855921 4.776516 5.183204 7.044358 45 H 4.584413 6.847284 5.922235 7.009734 6.633301 46 H 4.601479 5.550362 4.326362 5.843840 3.811745 47 H 2.671109 8.960852 7.679314 9.041067 8.128102 48 H 2.673002 8.033465 6.550672 8.193973 6.060814 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968040 4.812841 0.000000 39 H 3.090794 4.641429 2.413445 0.000000 40 H 5.004395 6.210149 6.009134 4.953679 0.000000 41 H 4.483348 6.254668 4.749600 2.504938 4.301250 42 H 6.199533 7.012994 4.499668 5.237228 4.204088 43 H 6.850909 5.680138 6.555631 8.257515 9.355006 44 H 7.085536 8.241590 3.658947 4.495534 6.698018 45 H 7.966166 6.713300 7.401873 9.220407 11.195448 46 H 5.504457 4.984626 4.192123 5.839712 9.393581 47 H 9.695163 8.521327 8.735844 10.632246 13.276067 48 H 7.813687 7.251128 6.270378 7.896646 11.817918 41 42 43 44 45 41 H 0.000000 42 H 6.003688 0.000000 43 H 10.426751 7.554461 0.000000 44 H 5.441002 4.163721 9.271377 0.000000 45 H 11.588567 9.308021 2.291557 10.231696 0.000000 46 H 8.329005 7.866859 4.771084 7.348484 4.296628 47 H 13.103843 11.201878 4.726093 11.404317 2.462558 48 H 10.348267 10.060856 6.330371 8.927380 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3647479816 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3104040842 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3068 1961. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1461 484. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000111 -0.000000297 -0.000000413 2 9 0.000000284 -0.000000295 0.000000335 3 9 -0.000000308 0.000000899 0.000000872 4 8 -0.000000010 0.000000467 0.000000199 5 7 0.000000161 0.000000037 0.000000658 6 7 -0.000000060 0.000000077 -0.000000369 7 7 -0.000000201 -0.000000208 0.000000727 8 7 -0.000000261 -0.000000415 0.000001143 9 7 -0.000000261 -0.000000143 -0.000001053 10 6 -0.000000052 0.000000218 0.000000236 11 6 0.000000055 -0.000000065 -0.000000333 12 6 0.000000304 -0.000000240 0.000000400 13 6 -0.000000128 0.000000321 0.000000474 14 6 -0.000000367 0.000000278 -0.000000608 15 6 0.000000219 -0.000000702 -0.000000651 16 6 0.000000046 0.000000147 0.000000484 17 6 -0.000000388 0.000000762 0.000000365 18 6 0.000000100 -0.000000325 -0.000000725 19 6 -0.000000205 0.000000313 0.000000438 20 6 -0.000000435 0.000000920 0.000000700 21 6 0.000000802 -0.000000007 0.000001700 22 6 0.000000410 -0.000001271 -0.000000895 23 6 -0.000000076 0.000000721 0.000000796 24 6 0.000000008 -0.000000391 -0.000000799 25 6 0.000001051 0.000000767 0.000002040 26 6 0.000000056 -0.000000754 -0.000001060 27 6 -0.000000161 -0.000000079 -0.000000520 28 6 0.000000046 -0.000000700 -0.000000975 29 6 -0.000000347 0.000000012 -0.000000770 30 6 -0.000000163 -0.000000301 -0.000000880 31 6 0.000000158 -0.000000098 -0.000001195 32 1 -0.000000023 -0.000000191 -0.000000248 33 1 0.000000260 -0.000000319 0.000000373 34 1 0.000000329 -0.000000520 0.000000419 35 1 -0.000000410 0.000000475 -0.000000571 36 1 -0.000000409 0.000000485 -0.000000486 37 1 -0.000000331 0.000000182 -0.000000941 38 1 -0.000000058 0.000000456 0.000000571 39 1 -0.000000415 0.000000888 0.000000479 40 1 0.000000115 0.000000137 0.000000659 41 1 -0.000000497 0.000001256 0.000000797 42 1 0.000000434 -0.000000396 0.000001260 43 1 0.000000481 -0.000001203 -0.000000849 44 1 0.000000069 0.000000530 0.000001710 45 1 0.000000314 -0.000001068 -0.000001113 46 1 -0.000000179 0.000000191 -0.000000489 47 1 0.000000242 -0.000000902 -0.000001239 48 1 -0.000000314 0.000000351 -0.000000653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002040 RMS 0.000000614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000507 RMS 0.000000093 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= 1.05D-11 DEPred=-1.97D-11 R=-5.31D-01 Trust test=-5.31D-01 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-2.12613196D-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= 2.19664418D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 -0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 -0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A4 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 -0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 -0.00000 0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 -0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 -0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 -0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 0.00000 0.00000 0.00000 0.00000 1.93689 A12 1.92264 0.00000 0.00000 -0.00000 -0.00000 1.92264 A13 1.90726 -0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 -0.00000 0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.94453 -0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 0.00000 0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 -0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88470 0.00000 0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 -0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 0.00000 0.00000 -0.00000 -0.00000 1.90272 A23 1.88349 0.00000 0.00000 0.00000 0.00000 1.88349 A24 1.89623 0.00000 0.00000 0.00000 0.00000 1.89623 A25 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90749 -0.00000 0.00000 0.00000 0.00000 1.90749 A27 2.14424 -0.00000 0.00000 -0.00000 -0.00000 2.14424 A28 2.10457 0.00000 0.00000 0.00000 0.00000 2.10457 A29 2.03435 -0.00000 0.00000 -0.00000 -0.00000 2.03435 A30 1.91942 -0.00000 0.00000 -0.00000 -0.00000 1.91942 A31 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A32 1.92369 0.00000 0.00000 0.00000 0.00000 1.92369 A33 1.89949 -0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89485 -0.00000 0.00000 -0.00000 -0.00000 1.89485 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A38 2.17768 0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04553 0.00000 0.00000 -0.00000 -0.00000 2.04553 A41 2.15577 0.00000 0.00000 0.00000 0.00000 2.15577 A42 2.13192 -0.00000 0.00000 -0.00000 -0.00000 2.13191 A43 2.05488 0.00000 0.00000 -0.00000 -0.00000 2.05488 A44 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637 A45 2.00160 0.00000 0.00000 0.00000 0.00000 2.00160 A46 2.07282 0.00000 0.00000 0.00000 0.00000 2.07282 A47 2.20865 -0.00000 0.00000 -0.00000 -0.00000 2.20865 A48 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 A49 2.11211 -0.00000 0.00000 -0.00000 -0.00000 2.11211 A50 2.12194 0.00000 0.00000 0.00000 0.00000 2.12194 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12322 -0.00000 0.00000 -0.00000 -0.00000 2.12322 A53 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A54 1.92807 -0.00000 0.00000 -0.00000 -0.00000 1.92807 A55 2.14072 0.00000 0.00000 0.00000 0.00000 2.14073 A56 2.21437 0.00000 0.00000 -0.00000 -0.00000 2.21437 A57 1.92199 0.00000 0.00000 -0.00000 -0.00000 1.92199 A58 2.11025 0.00000 0.00000 0.00000 0.00000 2.11025 A59 2.25088 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A60 2.06926 -0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08615 -0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A63 2.12607 -0.00000 0.00000 -0.00000 -0.00000 2.12607 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.07631 0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 0.00000 0.00000 0.00000 0.00000 2.00532 A67 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A68 2.15574 -0.00000 0.00000 -0.00000 -0.00000 2.15574 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 -0.00000 0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 -0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 -0.00000 0.00000 -0.00000 -0.00000 2.10427 A75 2.09013 -0.00000 0.00000 -0.00000 -0.00000 2.09013 A76 2.10304 0.00000 0.00000 0.00000 0.00000 2.10304 A77 2.08999 -0.00000 0.00000 0.00000 0.00000 2.08999 A78 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A79 2.10278 0.00000 0.00000 0.00000 0.00000 2.10278 A80 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A81 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A82 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A83 2.09586 0.00000 0.00000 -0.00000 -0.00000 2.09586 A84 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D1 0.00526 -0.00000 0.00000 -0.00002 -0.00002 0.00525 D2 -3.12107 -0.00000 0.00000 -0.00001 -0.00001 -3.12107 D3 -0.00478 0.00000 0.00000 0.00001 0.00001 -0.00477 D4 3.12494 0.00000 0.00000 0.00000 0.00000 3.12494 D5 -2.84355 0.00000 0.00000 0.00001 0.00001 -2.84354 D6 -0.75946 0.00000 0.00000 0.00001 0.00001 -0.75946 D7 1.35325 0.00000 0.00000 0.00001 0.00001 1.35326 D8 3.00371 0.00000 0.00000 0.00001 0.00001 3.00372 D9 0.01494 0.00000 0.00000 0.00000 0.00000 0.01494 D10 -1.01660 0.00000 0.00000 0.00000 0.00000 -1.01660 D11 1.06003 -0.00000 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0.02595 0.00000 0.00000 0.00001 0.00001 0.02596 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D104 -3.11844 0.00000 0.00000 0.00001 0.00001 -3.11844 D105 3.13140 -0.00000 0.00000 -0.00000 -0.00000 3.13140 D106 -0.00692 0.00000 0.00000 -0.00000 -0.00000 -0.00692 D107 -0.00746 -0.00000 0.00000 -0.00000 -0.00000 -0.00746 D108 3.13740 0.00000 0.00000 -0.00000 -0.00000 3.13740 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13922 D111 3.12324 -0.00000 0.00000 -0.00000 -0.00000 3.12324 D112 -0.01164 -0.00000 0.00000 -0.00000 -0.00000 -0.01164 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13818 D115 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00008 D117 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D118 -3.14053 -0.00000 0.00000 0.00000 0.00000 -3.14053 D119 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D120 -0.00560 -0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.007389D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748932 -1.664376 2.622776 2 9 0 -3.555851 -0.969133 1.768339 3 9 0 -6.961813 -0.892991 -1.449281 4 8 0 -0.770953 0.251584 -1.224667 5 7 0 -2.109160 1.983784 0.749130 6 7 0 1.548942 -1.080073 0.259553 7 7 0 -1.832913 2.689711 -0.368510 8 7 0 -3.694804 3.487541 0.625630 9 7 0 8.590528 0.980006 -1.725801 10 6 0 -1.492861 -0.226087 -0.115078 11 6 0 -0.877929 -1.596630 0.293748 12 6 0 -1.355129 0.789131 1.047522 13 6 0 -2.971501 -0.419453 -0.464913 14 6 0 -0.803469 -2.546290 -0.903084 15 6 0 0.481906 -1.425983 0.908984 16 6 0 -3.932427 -0.776910 0.480847 17 6 0 -3.422350 -0.231633 -1.772448 18 6 0 2.645809 -0.977204 1.082638 19 6 0 -5.275402 -0.941799 0.182411 20 6 0 -4.759814 -0.387378 -2.124193 21 6 0 -3.227278 2.461619 1.316797 22 6 0 2.399120 -1.256200 2.404364 23 6 0 -5.667105 -0.739850 -1.134726 24 6 0 3.931032 -0.573820 0.499594 25 6 0 -2.812032 3.580256 -0.395630 26 6 0 5.129833 -0.655511 1.223741 27 6 0 3.964117 -0.089685 -0.816925 28 6 0 6.329472 -0.255710 0.656717 29 6 0 5.158979 0.311337 -1.394543 30 6 0 6.349579 0.232052 -0.658453 31 6 0 7.584879 0.644229 -1.247509 32 1 0 -1.542633 -2.019846 1.054493 33 1 0 -0.300451 1.052195 1.158485 34 1 0 -1.726039 0.385132 1.988275 35 1 0 -0.126065 -2.143109 -1.657129 36 1 0 -1.792348 -2.676716 -1.350639 37 1 0 -0.432893 -3.524762 -0.586496 38 1 0 -0.969622 1.204754 -1.298569 39 1 0 -2.689636 0.037785 -2.525144 40 1 0 -5.988797 -1.215301 0.951097 41 1 0 -5.101281 -0.239691 -3.142954 42 1 0 -3.649755 2.040220 2.217949 43 1 0 3.081136 -1.233098 3.242843 44 1 0 -2.880744 4.322621 -1.178497 45 1 0 5.131374 -1.047100 2.236249 46 1 0 3.035132 -0.032029 -1.374348 47 1 0 7.254512 -0.322943 1.220337 48 1 0 5.179367 0.688175 -2.412206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443487 0.000000 3 F 8.753986 4.686091 0.000000 4 O 4.558922 4.266602 6.299783 0.000000 5 N 4.998831 3.442589 6.054510 2.947404 0.000000 6 N 2.562470 5.324251 8.682630 3.059106 4.796730 7 N 5.879779 4.574033 6.348972 2.793784 1.350469 8 N 7.090672 4.602937 5.845311 4.737501 2.188791 9 N 9.348450 12.788381 15.667160 9.403141 11.027973 10 C 3.819706 2.890554 5.668712 1.407305 2.451573 11 C 2.841766 3.120806 6.367645 2.394353 3.813485 12 C 3.595580 2.907618 6.363841 2.406878 1.443882 13 C 4.992523 2.372978 4.137125 2.422794 2.827204 14 C 3.952140 4.147231 6.399760 2.816482 4.995619 15 C 1.750777 4.153394 7.826522 2.989373 4.285520 16 C 5.224038 1.355136 3.593891 3.736508 3.319293 17 C 6.226583 3.619240 3.615195 2.750176 3.604289 18 C 2.538183 6.239458 9.936001 4.302074 5.611453 19 C 6.539885 2.339395 2.347080 4.867659 4.348022 20 C 7.383137 4.115795 2.357955 4.138651 4.572128 21 C 5.877046 3.475904 5.731609 4.168552 1.341924 22 C 1.713894 5.995716 10.129638 5.049024 5.793262 23 C 7.492603 3.596909 1.341144 4.996333 4.860665 24 C 3.977811 7.603907 11.070414 5.075730 6.564110 25 C 7.021212 5.092442 6.191995 3.991662 2.086440 26 C 4.708228 8.708390 12.385853 6.452658 7.719725 27 C 4.964737 8.000433 10.973656 4.764829 6.605792 28 C 6.082118 9.973178 13.472179 7.362946 8.731230 29 C 6.284172 9.359043 12.180600 5.932666 7.760043 30 C 6.762408 10.268871 13.382238 7.143035 8.752150 31 C 8.187731 11.653932 14.629081 8.365083 9.987761 32 H 2.799489 2.380466 6.075048 3.308997 4.055028 33 H 3.259618 3.880117 7.413362 2.557686 2.075297 34 H 3.275448 2.287054 6.392473 3.354552 2.058628 35 H 4.394587 4.987532 6.952226 2.517432 5.172426 36 H 4.823998 3.969105 5.469440 3.103878 5.121490 37 H 3.893222 4.672190 7.092067 3.844781 5.910825 38 H 5.153861 4.562925 6.350560 0.976455 2.469516 39 H 6.420450 4.494241 4.502813 2.327723 3.852886 40 H 6.956519 2.578315 2.610069 5.840514 5.032545 41 H 8.336567 5.200119 2.599406 4.761609 5.389337 42 H 5.765099 3.044204 5.746480 4.830975 2.129330 43 H 2.451461 6.803927 11.090199 6.082887 6.595916 44 H 7.966703 6.094446 6.628051 4.585487 3.127499 45 H 4.442548 8.700166 12.643261 6.964336 7.988937 46 H 4.885516 7.361772 10.034231 3.819571 5.919155 47 H 6.788878 10.843515 14.476040 8.409293 9.655122 48 H 7.107342 9.824849 12.281514 6.083352 8.049552 6 7 8 9 10 6 N 0.000000 7 N 5.103203 0.000000 8 N 6.963762 2.256432 0.000000 9 N 7.600624 10.649576 12.757208 0.000000 10 C 3.181541 2.946480 4.380438 10.282209 0.000000 11 C 2.481472 4.441093 5.821832 10.018449 1.556813 12 C 3.542379 2.417774 3.596316 10.326852 1.549606 13 C 4.625547 3.312489 4.120322 11.714472 1.531716 14 C 3.005887 5.362950 6.863228 10.067711 2.545497 15 C 1.296140 4.891760 6.455069 8.858929 2.527481 16 C 5.494204 4.140873 4.273520 12.836684 2.570995 17 C 5.437152 3.609931 4.433652 12.073917 2.543586 18 C 1.375197 5.967500 7.768280 6.859861 4.373476 19 C 6.826181 5.034095 4.723747 14.127938 3.861135 20 C 6.779563 4.595394 4.869371 13.426097 3.838689 21 C 6.039340 2.199214 1.322424 12.292808 3.504602 22 C 2.313879 6.416320 7.924827 7.771256 4.749341 23 C 7.357384 5.200962 4.985946 14.373148 4.327580 24 C 2.447093 6.680368 8.640829 5.392371 5.469676 25 C 6.416076 1.323813 1.353091 11.770686 4.038214 26 C 3.732652 7.887054 9.767131 4.832300 6.770297 27 C 2.823604 6.444507 8.575347 4.834664 5.503617 28 C 4.867317 8.737913 10.700420 3.509382 7.860371 29 C 4.207662 7.456270 9.620751 3.511749 6.795059 30 C 5.060684 8.548528 10.636574 2.592397 7.874580 31 C 6.455772 9.677368 11.782373 1.163116 9.189408 32 H 3.327603 4.928401 5.928497 10.927493 2.141949 33 H 2.962246 2.713229 4.211469 9.347398 2.162824 34 H 3.982563 3.298021 3.918900 10.980883 2.202738 35 H 2.758508 5.284886 7.046354 9.259458 2.814431 36 H 4.038095 5.455709 6.747076 11.014376 2.760776 37 H 3.258830 6.373952 7.828264 10.149536 3.496716 38 H 3.740500 1.953299 4.042311 9.572330 1.929180 39 H 5.193235 3.523884 4.778970 11.347636 2.703759 40 H 7.570603 5.853363 5.242619 14.984721 4.725327 41 H 7.517231 5.192414 5.483855 13.818886 4.710511 42 H 6.371656 3.226844 2.152265 12.903556 3.902737 43 H 3.357239 7.251082 8.663002 7.742007 5.762912 44 H 7.132966 2.102480 2.148238 11.960882 4.873174 45 H 4.091727 8.321648 10.052784 5.636732 7.076955 46 H 2.444747 5.667225 7.853618 5.657753 4.703843 47 H 5.835228 9.704732 11.608660 3.487456 8.849252 48 H 4.842002 7.573303 9.788555 3.491753 7.115567 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518801 2.522062 0.000000 14 C 1.529643 3.903105 3.068516 0.000000 15 C 1.502261 2.881080 3.850548 2.488145 0.000000 16 C 3.168107 3.068561 1.394853 3.851798 4.482291 17 C 3.550558 3.642471 1.395775 3.601662 4.884646 18 C 3.663709 4.373635 5.853219 4.278158 2.216762 19 C 4.447355 4.371851 2.449456 4.873487 5.823139 20 C 4.730513 4.799565 2.439733 4.669547 6.144468 21 C 4.799527 2.524810 3.397130 5.990148 5.388674 22 C 3.912754 4.485397 6.146257 4.781226 2.437355 23 C 5.070584 5.068839 2.795994 5.193442 6.515970 24 C 4.920836 5.486471 6.971304 5.317297 3.576346 25 C 5.569214 3.463472 4.003487 6.467334 6.133064 26 C 6.151732 6.646261 8.278823 6.580464 4.721856 27 C 5.191328 5.704635 6.952371 5.363972 4.109774 28 C 7.340057 7.765147 9.369790 7.652357 5.968852 29 C 6.552475 6.973205 8.216020 6.630109 5.495410 30 C 7.515826 7.910956 9.345826 7.677573 6.295675 31 C 8.889097 9.231030 10.638658 8.981226 7.706391 32 H 1.095297 2.815238 2.628977 2.157688 2.114854 33 H 2.845614 1.092639 3.454805 4.177581 2.610689 34 H 2.741914 1.088946 2.866473 4.219517 3.052872 35 H 2.160986 4.174179 3.533960 1.090877 2.732917 36 H 2.169506 4.237267 2.696321 1.093251 3.441288 37 H 2.165775 4.704276 4.012762 1.093144 2.734629 38 H 3.223606 2.413608 2.709346 3.775493 3.728404 39 H 3.728236 3.887078 2.129099 3.586941 4.898421 40 H 5.167058 5.049547 3.426738 5.665434 6.474269 41 H 5.611498 5.714212 3.426394 5.367364 6.999819 42 H 4.961073 2.863639 3.702401 6.235244 5.549647 43 H 4.950102 5.346896 7.144501 5.831238 3.498585 44 H 6.419993 4.446146 4.796323 7.181425 6.979358 45 H 6.339323 6.845403 8.564275 6.879342 4.850024 46 H 4.532391 5.080763 6.087431 4.612857 3.698063 47 H 8.283565 8.682886 10.364398 8.624572 6.868903 48 H 7.016649 7.394563 8.453133 6.966602 6.129119 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608741 6.747588 0.000000 19 C 1.385581 2.785609 7.972280 0.000000 20 C 2.760894 1.391686 8.091657 2.427681 0.000000 21 C 3.418204 4.103059 6.809809 4.130968 4.722908 22 C 6.634616 7.237749 1.373191 7.995887 8.515457 23 C 2.370772 2.388284 8.606833 1.388908 1.387969 24 C 7.866104 7.703992 1.467807 9.219244 9.080189 25 C 4.583491 4.098611 7.262490 5.181825 4.745935 26 C 9.093469 9.071750 2.508740 10.461131 10.444409 27 C 8.031929 7.449366 2.476685 9.332389 8.826354 28 C 10.276631 10.049848 3.777742 11.634809 11.433418 29 C 9.346391 8.606790 3.756700 10.627015 9.970108 30 C 10.394020 9.846146 4.267507 11.714315 11.222776 31 C 11.732655 11.054492 5.696758 13.036372 12.418705 32 H 2.754102 3.837009 4.316357 3.981995 4.808248 33 H 4.122628 4.470440 3.578361 5.447831 5.721386 34 H 2.913902 4.171439 4.667890 4.197602 5.168457 35 H 4.574475 3.812155 4.068040 5.598457 4.977184 36 H 3.397578 2.968713 5.339140 4.182325 3.826918 37 H 4.575659 4.603046 4.330643 5.541915 5.561469 38 H 3.983909 2.881605 4.847931 5.033959 4.193101 39 H 3.353242 1.084438 6.520220 3.869965 2.151084 40 H 2.154525 3.869361 8.638889 1.083796 3.413688 41 H 3.845355 2.167294 8.855335 3.403135 1.084567 42 H 3.321694 4.597423 7.073041 3.959619 5.097024 43 H 7.551608 8.273536 2.218440 8.904090 9.539434 44 H 5.464859 4.624646 7.983963 5.941429 5.158424 45 H 9.236175 9.481605 2.741120 10.608031 10.829787 46 H 7.248687 6.472820 2.661148 8.503891 7.838987 47 H 11.220541 11.088755 4.656948 12.588051 12.471330 48 H 9.671661 8.674380 4.626699 10.894543 10.001354 21 22 23 24 25 21 C 0.000000 22 C 6.830911 0.000000 23 C 4.712974 8.823592 0.000000 24 C 7.818128 2.537823 9.737701 0.000000 25 C 2.087147 7.641164 5.230776 7.970364 0.000000 26 C 8.920004 3.035044 11.051849 1.402920 9.145344 27 C 7.923262 3.766520 9.658372 1.403105 7.717652 28 C 9.957462 4.416211 12.139255 2.424540 9.969412 29 C 9.072177 4.950322 10.880101 2.424688 8.672986 30 C 10.029396 5.215541 12.065328 2.799977 9.757801 31 C 11.259721 6.621171 13.324544 4.229256 10.837053 32 H 4.794827 4.235885 4.841730 5.688578 5.922448 33 H 3.252361 3.764119 6.105015 4.580777 3.887725 34 H 2.648849 4.459153 5.152739 5.927750 4.131731 35 H 6.298038 4.864041 5.739787 4.855323 6.446915 36 H 5.964623 5.803992 4.337258 6.372018 6.411045 37 H 6.875164 4.702331 5.954265 5.378800 7.495200 38 H 3.676528 5.578211 5.086716 5.514810 3.138915 39 H 4.574335 7.202075 3.376877 7.304543 4.135083 40 H 4.612967 8.512979 2.163377 9.950797 5.907866 41 H 5.540608 9.384138 2.145529 9.744870 5.232633 42 H 1.080805 6.891301 4.799888 8.200871 3.147107 43 H 7.560204 1.081076 9.794801 2.946589 8.434234 44 H 3.132077 8.475677 5.778784 8.555199 1.081067 45 H 9.111727 2.745395 11.316582 2.163512 9.562265 46 H 7.257983 4.022657 8.734263 2.146587 6.942321 47 H 10.845784 5.084066 13.141093 3.409975 10.917034 48 H 9.366016 5.891495 11.014407 3.410213 8.734597 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791790 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718017 3.719402 2.451941 2.453045 1.429281 32 H 6.812625 6.127970 8.077155 7.506251 8.384047 33 H 5.692847 4.836597 6.776302 6.072249 6.942392 34 H 6.976420 6.361798 8.189932 7.671531 8.499660 35 H 6.175503 4.653180 7.112673 5.833091 6.969413 36 H 7.656977 6.333598 8.709460 7.566461 8.673583 37 H 6.515634 5.584491 7.613268 6.829175 7.753758 38 H 6.857549 5.123410 7.696289 6.194123 7.411248 39 H 8.699362 6.870712 9.568421 7.934346 9.231993 40 H 11.136051 10.171204 12.359094 11.493718 12.526811 41 H 11.131785 9.360253 12.045740 10.422740 11.726785 42 H 9.237781 8.468648 10.358268 9.676412 10.560769 43 H 2.933862 4.309149 4.265563 5.311127 5.296178 44 H 9.732517 8.151766 10.447832 8.987448 10.109504 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876588 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254313 3.315308 0.000000 34 H 9.860559 2.586408 1.779276 0.000000 35 H 8.209489 3.061822 4.262401 4.716025 0.000000 36 H 9.948452 2.505693 4.735634 4.530745 1.776280 37 H 9.061021 2.487799 4.900106 4.856846 1.774644 38 H 8.572997 4.032778 2.551113 3.470921 3.471072 39 H 10.371393 4.285238 4.506257 4.628187 3.475866 40 H 13.875748 4.519553 6.127138 4.669928 6.483463 41 H 12.857398 5.783727 6.574139 6.173505 5.530230 42 H 11.839561 4.719930 3.649177 2.548088 6.703198 43 H 6.631088 5.175624 4.582821 5.225088 5.926549 44 H 11.093448 6.855923 4.776514 5.183204 7.044361 45 H 4.584414 6.847273 5.922275 7.009771 6.633272 46 H 4.601480 5.550371 4.326303 5.843800 3.811797 47 H 2.671110 8.960845 7.679343 9.041095 8.128084 48 H 2.673002 8.033472 6.550630 8.193943 6.060852 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968047 4.812842 0.000000 39 H 3.090809 4.641442 2.413452 0.000000 40 H 5.004388 6.210143 6.009142 4.953679 0.000000 41 H 4.483360 6.254679 4.749609 2.504938 4.301250 42 H 6.199537 7.012999 4.499669 5.237223 4.204099 43 H 6.850909 5.680138 6.555623 8.257519 9.355003 44 H 7.085546 8.241594 3.658948 4.495532 6.698041 45 H 7.966137 6.713253 7.401887 9.220414 11.195450 46 H 5.504498 4.984686 4.192067 5.839706 9.393568 47 H 9.695146 8.521296 8.735853 10.632254 13.276070 48 H 7.813721 7.251174 6.270335 7.896643 11.817907 41 42 43 44 45 41 H 0.000000 42 H 6.003682 0.000000 43 H 10.426754 7.554463 0.000000 44 H 5.441009 4.163721 9.271369 0.000000 45 H 11.588570 9.308067 2.291572 10.231736 0.000000 46 H 8.329004 7.866799 4.771073 7.348396 4.296628 47 H 13.103849 11.201912 4.726097 11.404345 2.462559 48 H 10.348268 10.060803 6.330360 8.927297 4.962018 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303947 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864659 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3652162062 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3108722858 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" 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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2340 2232. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000608 -0.000001653 -0.000000804 2 9 0.000000151 -0.000000239 0.000000307 3 9 -0.000000232 0.000000905 0.000000913 4 8 -0.000000439 0.000000284 0.000000249 5 7 0.000000452 -0.000000214 0.000001254 6 7 0.000000085 -0.000000637 -0.000000769 7 7 0.000000619 0.000000864 0.000001670 8 7 0.000001254 0.000000829 0.000002335 9 7 -0.000000132 -0.000000109 -0.000001133 10 6 0.000000048 -0.000000000 0.000000101 11 6 -0.000000233 0.000000009 -0.000000250 12 6 0.000000110 -0.000000137 0.000000553 13 6 -0.000000012 0.000000352 0.000000217 14 6 -0.000000230 0.000000351 -0.000000564 15 6 -0.000000156 0.000000326 -0.000000243 16 6 -0.000000004 0.000000107 0.000000324 17 6 -0.000000152 0.000000714 0.000000713 18 6 0.000000108 -0.000000786 -0.000000713 19 6 0.000000237 0.000000306 0.000000835 20 6 -0.000000247 0.000000961 0.000000649 21 6 -0.000000185 -0.000000445 0.000000609 22 6 0.000000188 -0.000000249 -0.000000533 23 6 -0.000000471 0.000000712 0.000000585 24 6 0.000000110 -0.000000516 -0.000000761 25 6 -0.000000989 -0.000000437 0.000000680 26 6 0.000000228 -0.000000704 -0.000000957 27 6 -0.000000098 -0.000000060 -0.000000758 28 6 0.000000180 -0.000000638 -0.000001116 29 6 -0.000000103 0.000000052 -0.000000725 30 6 -0.000000054 -0.000000271 -0.000000984 31 6 -0.000000351 -0.000000256 -0.000000888 32 1 0.000000130 -0.000000242 -0.000000418 33 1 0.000000296 -0.000000346 0.000000367 34 1 0.000000405 -0.000000380 0.000000392 35 1 -0.000000413 0.000000472 -0.000000592 36 1 -0.000000387 0.000000533 -0.000000440 37 1 -0.000000341 0.000000192 -0.000000911 38 1 -0.000000193 0.000000381 0.000000443 39 1 -0.000000363 0.000000935 0.000000438 40 1 0.000000019 0.000000141 0.000000595 41 1 -0.000000537 0.000001257 0.000000740 42 1 0.000000622 -0.000000393 0.000001119 43 1 0.000000395 -0.000001118 -0.000000808 44 1 0.000000213 0.000000535 0.000001759 45 1 0.000000291 -0.000000962 -0.000001129 46 1 -0.000000245 0.000000145 -0.000000470 47 1 0.000000142 -0.000000852 -0.000001283 48 1 -0.000000324 0.000000284 -0.000000600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002335 RMS 0.000000640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000758 RMS 0.000000132 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= 2.46D-11 DEPred=-4.01D-11 R=-6.13D-01 Trust test=-6.13D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-4.45995330D-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= 2.19664434D-03 Quartic linear search produced a step of -0.65258. 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 3.30849 -0.00000 -0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 -0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 -0.00000 0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 -0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 -0.00000 0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 -0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 -0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 -0.00000 0.00000 2.50164 R13 2.49902 -0.00000 -0.00000 0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 -0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 -0.00000 0.00000 2.19797 R16 2.94195 0.00000 -0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 -0.00000 -0.00000 0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 -0.00000 0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 -0.00000 -0.00000 0.00000 -0.00000 2.06981 R22 2.06479 0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 -0.00000 -0.00000 0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 -0.00000 0.00000 0.00000 2.63589 R25 2.63763 -0.00000 -0.00000 0.00000 -0.00000 2.63763 R26 2.06146 0.00000 -0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 -0.00000 0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 -0.00000 0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 -0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 -0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 -0.00000 0.00000 2.04929 R32 2.59495 0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 0.00000 0.00000 -0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 0.00000 0.00000 -0.00000 0.00000 2.62288 R37 2.04953 0.00000 0.00000 -0.00000 0.00000 2.04954 R38 2.04242 -0.00000 -0.00000 0.00000 -0.00000 2.04242 R39 2.04294 -0.00000 -0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 0.00000 0.00000 -0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 -0.00000 0.00000 2.65148 R42 2.04292 -0.00000 -0.00000 0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 -0.00000 0.00000 -0.00000 2.61881 R44 2.05148 -0.00000 -0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 0.00000 -0.00000 0.00000 -0.00000 2.61995 R46 2.05021 0.00000 -0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 -0.00000 -0.00000 0.00000 0.00000 2.65100 R48 2.05093 -0.00000 -0.00000 0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 -0.00000 0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 -0.00000 0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 -0.00000 0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 -0.00000 0.00000 1.56047 A2 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.026867D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664401 2.622768 2 9 0 -3.555852 -0.969126 1.768339 3 9 0 -6.961813 -0.892983 -1.449281 4 8 0 -0.770955 0.251591 -1.224666 5 7 0 -2.109159 1.983784 0.749141 6 7 0 1.548943 -1.080074 0.259550 7 7 0 -1.832914 2.689717 -0.368498 8 7 0 -3.694810 3.487534 0.625644 9 7 0 8.590529 0.980004 -1.725802 10 6 0 -1.492860 -0.226084 -0.115078 11 6 0 -0.877929 -1.596629 0.293742 12 6 0 -1.355126 0.789131 1.047526 13 6 0 -2.971501 -0.419449 -0.464913 14 6 0 -0.803468 -2.546283 -0.903095 15 6 0 0.481907 -1.425987 0.908979 16 6 0 -3.932427 -0.776904 0.480847 17 6 0 -3.422348 -0.231629 -1.772448 18 6 0 2.645810 -0.977210 1.082636 19 6 0 -5.275403 -0.941792 0.182411 20 6 0 -4.759813 -0.387373 -2.124193 21 6 0 -3.227282 2.461611 1.316806 22 6 0 2.399120 -1.256214 2.404360 23 6 0 -5.667105 -0.739843 -1.134727 24 6 0 3.931033 -0.573823 0.499594 25 6 0 -2.812042 3.580253 -0.395619 26 6 0 5.129828 -0.655471 1.223756 27 6 0 3.964124 -0.089728 -0.816940 28 6 0 6.329466 -0.255671 0.656731 29 6 0 5.158987 0.311294 -1.394559 30 6 0 6.349581 0.232050 -0.658454 31 6 0 7.584880 0.644227 -1.247509 32 1 0 -1.542633 -2.019849 1.054484 33 1 0 -0.300448 1.052195 1.158485 34 1 0 -1.726031 0.385129 1.988279 35 1 0 -0.126063 -2.143099 -1.657137 36 1 0 -1.792347 -2.676704 -1.350652 37 1 0 -0.432894 -3.524757 -0.586512 38 1 0 -0.969627 1.204760 -1.298567 39 1 0 -2.689634 0.037788 -2.525143 40 1 0 -5.988798 -1.215292 0.951097 41 1 0 -5.101279 -0.239686 -3.142954 42 1 0 -3.649756 2.040207 2.217957 43 1 0 3.081135 -1.233122 3.242840 44 1 0 -2.880756 4.322621 -1.178483 45 1 0 5.131364 -1.047024 2.236278 46 1 0 3.035144 -0.032102 -1.374374 47 1 0 7.254502 -0.322871 1.220364 48 1 0 5.179380 0.688101 -2.412233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443493 0.000000 3 F 8.753987 4.686091 0.000000 4 O 4.558929 4.266601 6.299780 0.000000 5 N 4.998842 3.442581 6.054511 2.947405 0.000000 6 N 2.562469 5.324254 8.682631 3.059110 4.796732 7 N 5.879792 4.574027 6.348971 2.793787 1.350469 8 N 7.090684 4.602921 5.845301 4.737500 2.188791 9 N 9.348452 12.788382 15.667160 9.403143 11.027975 10 C 3.819711 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120812 6.367644 2.394352 3.813485 12 C 3.595591 2.907617 6.363843 2.406878 1.443882 13 C 4.992526 2.372978 4.137125 2.422793 2.827205 14 C 3.952136 4.147240 6.399760 2.816480 4.995620 15 C 1.750776 4.153398 7.826522 2.989376 4.285523 16 C 5.224042 1.355136 3.593890 3.736507 3.319291 17 C 6.226584 3.619240 3.615195 2.750174 3.604293 18 C 2.538183 6.239460 9.936001 4.302078 5.611455 19 C 6.539888 2.339395 2.347080 4.867657 4.348020 20 C 7.383138 4.115795 2.357955 4.138648 4.572133 21 C 5.877057 3.475888 5.731602 4.168550 1.341924 22 C 1.713894 5.995718 10.129638 5.049028 5.793265 23 C 7.492605 3.596909 1.341143 4.996330 4.860667 24 C 3.977812 7.603909 11.070415 5.075734 6.564111 25 C 7.021225 5.092428 6.191983 3.991660 2.086440 26 C 4.708228 8.708386 12.385852 6.452656 7.719706 27 C 4.964739 8.000441 10.973658 4.764841 6.605817 28 C 6.082118 9.973174 13.472177 7.362944 8.731213 29 C 6.284174 9.359050 12.180602 5.932675 7.760065 30 C 6.762409 10.268872 13.382238 7.143038 8.752152 31 C 8.187733 11.653933 14.629081 8.365086 9.987763 32 H 2.799488 2.380474 6.075046 3.308996 4.055030 33 H 3.259634 3.880118 7.413363 2.557685 2.075297 34 H 3.275454 2.287056 6.392480 3.354552 2.058628 35 H 4.394582 4.987540 6.952228 2.517431 5.172428 36 H 4.823995 3.969116 5.469439 3.103873 5.121489 37 H 3.893214 4.672198 7.092065 3.844780 5.910825 38 H 5.153873 4.562922 6.350554 0.976454 2.469518 39 H 6.420450 4.494241 4.502813 2.327721 3.852893 40 H 6.956523 2.578316 2.610068 5.840512 5.032542 41 H 8.336567 5.200119 2.599406 4.761606 5.389342 42 H 5.765107 3.044184 5.746473 4.830973 2.129330 43 H 2.451460 6.803928 11.090199 6.082893 6.595921 44 H 7.966717 6.094432 6.628038 4.585486 3.127499 45 H 4.442547 8.700159 12.643260 6.964331 7.988902 46 H 4.885519 7.361786 10.034235 3.819592 5.919203 47 H 6.788877 10.843508 14.476037 8.409288 9.655094 48 H 7.107344 9.824859 12.281517 6.083365 8.049588 6 7 8 9 10 6 N 0.000000 7 N 5.103208 0.000000 8 N 6.963765 2.256432 0.000000 9 N 7.600624 10.649581 12.757217 0.000000 10 C 3.181543 2.946482 4.380435 10.282209 0.000000 11 C 2.481472 4.441095 5.821829 10.018448 1.556813 12 C 3.542379 2.417774 3.596315 10.326850 1.549607 13 C 4.625547 3.312490 4.120316 11.714472 1.531716 14 C 3.005886 5.362951 6.863224 10.067707 2.545497 15 C 1.296140 4.891764 6.455070 8.858929 2.527482 16 C 5.494206 4.140870 4.273506 12.836684 2.570995 17 C 5.437151 3.609936 4.433649 12.073917 2.543586 18 C 1.375197 5.967505 7.768285 6.859862 4.373477 19 C 6.826182 5.034092 4.723733 14.127938 3.861135 20 C 6.779562 4.595398 4.869367 13.426096 3.838689 21 C 6.039341 2.199213 1.322424 12.292814 3.504598 22 C 2.313879 6.416326 7.924833 7.771258 4.749342 23 C 7.357385 5.200962 4.985937 14.373148 4.327580 24 C 2.447093 6.680372 8.640834 5.392371 5.469677 25 C 6.416080 1.323813 1.353091 11.770697 4.038211 26 C 3.732656 7.887036 9.767112 4.832300 6.770292 27 C 2.823600 6.444538 8.575379 4.834664 5.503625 28 C 4.867319 8.737898 10.700405 3.509382 7.860367 29 C 4.207659 7.456298 9.620782 3.511749 6.795066 30 C 5.060684 8.548534 10.636582 2.592397 7.874581 31 C 6.455771 9.677373 11.782382 1.163117 9.189408 32 H 3.327603 4.928403 5.928494 10.927493 2.141949 33 H 2.962246 2.713228 4.211472 9.347395 2.162824 34 H 3.982559 3.298021 3.918900 10.980878 2.202739 35 H 2.758506 5.284889 7.046352 9.259453 2.814432 36 H 4.038094 5.455709 6.747069 11.014371 2.760774 37 H 3.258830 6.373953 7.828259 10.149533 3.496716 38 H 3.740507 1.953303 4.042310 9.572337 1.929180 39 H 5.193233 3.523892 4.778973 11.347634 2.703758 40 H 7.570605 5.853358 5.242602 14.984722 4.725327 41 H 7.517230 5.192420 5.483854 13.818885 4.710510 42 H 6.371655 3.226844 2.152265 12.903560 3.902733 43 H 3.357239 7.251090 8.663010 7.742012 5.762914 44 H 7.132971 2.102480 2.148238 11.960896 4.873171 45 H 4.091734 8.321615 10.052747 5.636731 7.076947 46 H 2.444739 5.667282 7.853674 5.657753 4.703858 47 H 5.835231 9.704705 11.608631 3.487455 8.849244 48 H 4.841997 7.573347 9.788604 3.491753 7.115577 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881081 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851802 4.482293 17 C 3.550554 3.642473 1.395775 3.601657 4.884644 18 C 3.663710 4.373635 5.853220 4.278158 2.216762 19 C 4.447357 4.371852 2.449456 4.873491 5.823140 20 C 4.730510 4.799568 2.439733 4.669543 6.144466 21 C 4.799523 2.524810 3.397123 5.990144 5.388674 22 C 3.912754 4.485399 6.146257 4.781225 2.437354 23 C 5.070583 5.068841 2.795994 5.193442 6.515970 24 C 4.920836 5.486470 6.971305 5.317296 3.576346 25 C 5.569212 3.463471 4.003479 6.467329 6.133067 26 C 6.151735 6.646244 8.278819 6.580476 4.721859 27 C 5.191324 5.704651 6.952376 5.363956 4.109772 28 C 7.340060 7.765133 9.369787 7.652367 5.968854 29 C 6.552471 6.973218 8.216025 6.630094 5.495408 30 C 7.515826 7.910955 9.345826 7.677570 6.295675 31 C 8.889096 9.231029 10.638658 8.981223 7.706391 32 H 1.095297 2.815241 2.628976 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177580 2.610692 34 H 2.741915 1.088946 2.866477 4.219519 3.052871 35 H 2.160986 4.174179 3.533962 1.090877 2.732916 36 H 2.169506 4.237268 2.696320 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709342 3.775490 3.728409 39 H 3.728231 3.887080 2.129099 3.586932 4.898418 40 H 5.167061 5.049548 3.426738 5.665440 6.474271 41 H 5.611494 5.714215 3.426394 5.367358 6.999817 42 H 4.961069 2.863639 3.702394 6.235239 5.549645 43 H 4.950102 5.346899 7.144502 5.831236 3.498585 44 H 6.419990 4.446145 4.796315 7.181420 6.979361 45 H 6.339331 6.845375 8.564270 6.879366 4.850030 46 H 4.532383 5.080797 6.087442 4.612825 3.698058 47 H 8.283569 8.682863 10.364392 8.624588 6.868906 48 H 7.016643 7.394586 8.453140 6.966578 6.129116 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608742 6.747588 0.000000 19 C 1.385581 2.785608 7.972281 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418191 4.103057 6.809811 4.130956 4.722904 22 C 6.634616 7.237748 1.373191 7.995888 8.515457 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866105 7.703992 1.467808 9.219245 9.080188 25 C 4.583479 4.098607 7.262497 5.181810 4.745928 26 C 9.093466 9.071747 2.508740 10.461128 10.444407 27 C 8.031935 7.449370 2.476685 9.332394 8.826357 28 C 10.276628 10.049845 3.777743 11.634807 11.433415 29 C 9.346396 8.606793 3.756700 10.627019 9.970109 30 C 10.394021 9.846145 4.267507 11.714316 11.222775 31 C 11.732655 11.054491 5.696758 13.036372 12.418704 32 H 2.754104 3.837005 4.316358 3.981995 4.808244 33 H 4.122629 4.470439 3.578362 5.447832 5.721386 34 H 2.913907 4.171444 4.667885 4.197608 5.168463 35 H 4.574481 3.812153 4.068038 5.598462 4.977183 36 H 3.397583 2.968705 5.339139 4.182330 3.826912 37 H 4.575662 4.603040 4.330643 5.541917 5.561463 38 H 3.983905 2.881600 4.847938 5.033954 4.193096 39 H 3.353242 1.084438 6.520219 3.869964 2.151084 40 H 2.154526 3.869361 8.638891 1.083796 3.413688 41 H 3.845355 2.167294 8.855334 3.403135 1.084567 42 H 3.321681 4.597421 7.073041 3.959607 5.097022 43 H 7.551609 8.273536 2.218441 8.904090 9.539434 44 H 5.464846 4.624641 7.983971 5.941415 5.158417 45 H 9.236169 9.481601 2.741121 10.608027 10.829784 46 H 7.248698 6.472827 2.661148 8.503899 7.838992 47 H 11.220535 11.088750 4.656949 12.588046 12.471326 48 H 9.671669 8.674385 4.626699 10.894549 10.001357 21 22 23 24 25 21 C 0.000000 22 C 6.830915 0.000000 23 C 4.712966 8.823591 0.000000 24 C 7.818131 2.537824 9.737701 0.000000 25 C 2.087147 7.641172 5.230765 7.970371 0.000000 26 C 8.919986 3.035043 11.051847 1.402920 9.145329 27 C 7.923289 3.766524 9.658375 1.403105 7.717687 28 C 9.957447 4.416210 12.139253 2.424540 9.969399 29 C 9.072202 4.950326 10.880104 2.424689 8.673020 30 C 10.029401 5.215543 12.065328 2.799978 9.757811 31 C 11.259726 6.621173 13.324544 4.229257 10.837064 32 H 4.794824 4.235885 4.841728 5.688578 5.922445 33 H 3.252365 3.764124 6.105016 4.580776 3.887727 34 H 2.648849 4.459149 5.152746 5.927744 4.131731 35 H 6.298035 4.864039 5.739789 4.855321 6.446912 36 H 5.964616 5.803991 4.337258 6.372017 6.411036 37 H 6.875159 4.702330 5.954263 5.378801 7.495196 38 H 3.676527 5.578219 5.086711 5.514817 3.138913 39 H 4.574336 7.202074 3.376877 7.304543 4.135084 40 H 4.612952 8.512980 2.163377 9.950799 5.907849 41 H 5.540607 9.384137 2.145529 9.744869 5.232628 42 H 1.080805 6.891302 4.799881 8.200872 3.147107 43 H 7.560210 1.081076 9.794801 2.946592 8.434246 44 H 3.132076 8.475686 5.778771 8.555208 1.081067 45 H 9.111691 2.745391 11.316579 2.163512 9.562232 46 H 7.258032 4.022662 8.734270 2.146586 6.942381 47 H 10.845756 5.084064 13.141090 3.409975 10.917009 48 H 9.366056 5.891500 11.014412 3.410213 8.734649 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812630 6.127967 8.077158 7.506247 8.384047 33 H 5.692827 4.836617 6.776284 6.072264 6.942390 34 H 6.976400 6.361809 8.189914 7.671539 8.499655 35 H 6.175514 4.653160 7.112681 5.833073 6.969409 36 H 7.656988 6.333582 8.709469 7.566446 8.673579 37 H 6.515654 5.584469 7.613284 6.829155 7.753756 38 H 6.857545 5.123433 7.696285 6.194142 7.411255 39 H 8.699359 6.870715 9.568418 7.934348 9.231992 40 H 11.136049 10.171210 12.359092 11.493723 12.526813 41 H 11.131783 9.360254 12.045738 10.422740 11.726784 42 H 9.237760 8.468671 10.358251 9.676433 10.560772 43 H 2.933859 4.309157 4.265563 5.311135 5.296183 44 H 9.732502 8.151804 10.447820 8.987485 10.109516 45 H 1.085595 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254310 3.315312 0.000000 34 H 9.860554 2.586412 1.779276 0.000000 35 H 8.209484 3.061822 4.262398 4.716025 0.000000 36 H 9.948448 2.505693 4.735633 4.530749 1.776280 37 H 9.061019 2.487797 4.900106 4.856847 1.774644 38 H 8.573004 4.032778 2.551114 3.470922 3.471071 39 H 10.371392 4.285232 4.506256 4.628191 3.475860 40 H 13.875750 4.519556 6.127139 4.669933 6.483469 41 H 12.857397 5.783722 6.574140 6.173512 5.530227 42 H 11.839564 4.719925 3.649180 2.548088 6.703194 43 H 6.631093 5.175623 4.582828 5.225085 5.926547 44 H 11.093461 6.855920 4.776515 5.183204 7.044358 45 H 4.584413 6.847282 5.922241 7.009739 6.633295 46 H 4.601479 5.550364 4.326343 5.843826 3.811758 47 H 2.671109 8.960850 7.679316 9.041069 8.128098 48 H 2.673002 8.033466 6.550656 8.193961 6.060824 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968041 4.812841 0.000000 39 H 3.090797 4.641433 2.413449 0.000000 40 H 5.004395 6.210148 6.009137 4.953679 0.000000 41 H 4.483351 6.254671 4.749604 2.504938 4.301250 42 H 6.199531 7.012993 4.499667 5.237223 4.204084 43 H 6.850907 5.680135 6.555633 8.257519 9.355004 44 H 7.085537 8.241590 3.658947 4.495533 6.698024 45 H 7.966160 6.713291 7.401875 9.220410 11.195446 46 H 5.504467 4.984642 4.192107 5.839713 9.393577 47 H 9.695160 8.521322 8.735843 10.632250 13.276066 48 H 7.813696 7.251141 6.270364 7.896647 11.817914 41 42 43 44 45 41 H 0.000000 42 H 6.003682 0.000000 43 H 10.426754 7.554467 0.000000 44 H 5.441004 4.163721 9.271381 0.000000 45 H 11.588569 9.308029 2.291558 10.231703 0.000000 46 H 8.329007 7.866841 4.771082 7.348459 4.296628 47 H 13.103846 11.201882 4.726093 11.404319 2.462558 48 H 10.348270 10.060839 6.330369 8.927354 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864659 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3650625982 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3107186813 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= 0.000000 0.000001 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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2805. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2805. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2413 768. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000370 -0.000000846 -0.000000589 2 9 0.000000223 -0.000000274 0.000000319 3 9 -0.000000302 0.000000900 0.000000875 4 8 -0.000000162 0.000000384 0.000000199 5 7 0.000000262 -0.000000184 0.000000917 6 7 -0.000000032 -0.000000239 -0.000000576 7 7 0.000000175 0.000000205 0.000001143 8 7 0.000000477 0.000000143 0.000001547 9 7 -0.000000177 -0.000000123 -0.000001099 10 6 -0.000000026 0.000000140 0.000000156 11 6 -0.000000050 -0.000000046 -0.000000307 12 6 0.000000257 -0.000000161 0.000000454 13 6 -0.000000118 0.000000316 0.000000431 14 6 -0.000000323 0.000000300 -0.000000563 15 6 0.000000002 -0.000000320 -0.000000497 16 6 0.000000024 0.000000122 0.000000379 17 6 -0.000000291 0.000000753 0.000000508 18 6 0.000000148 -0.000000561 -0.000000582 19 6 -0.000000013 0.000000316 0.000000586 20 6 -0.000000379 0.000000936 0.000000663 21 6 0.000000435 -0.000000124 0.000001213 22 6 0.000000281 -0.000000810 -0.000000732 23 6 -0.000000198 0.000000713 0.000000764 24 6 0.000000060 -0.000000435 -0.000000785 25 6 0.000000001 0.000000341 0.000001547 26 6 0.000000252 -0.000000741 -0.000001032 27 6 -0.000000107 0.000000000 -0.000000672 28 6 0.000000084 -0.000000620 -0.000001157 29 6 -0.000000111 0.000000015 -0.000000702 30 6 -0.000000030 -0.000000282 -0.000000929 31 6 -0.000000303 -0.000000236 -0.000000957 32 1 0.000000046 -0.000000198 -0.000000312 33 1 0.000000294 -0.000000332 0.000000384 34 1 0.000000339 -0.000000473 0.000000411 35 1 -0.000000404 0.000000480 -0.000000590 36 1 -0.000000398 0.000000502 -0.000000466 37 1 -0.000000332 0.000000186 -0.000000936 38 1 -0.000000122 0.000000431 0.000000524 39 1 -0.000000377 0.000000919 0.000000453 40 1 0.000000088 0.000000138 0.000000632 41 1 -0.000000513 0.000001260 0.000000769 42 1 0.000000503 -0.000000412 0.000001204 43 1 0.000000430 -0.000001149 -0.000000858 44 1 0.000000141 0.000000507 0.000001749 45 1 0.000000293 -0.000001017 -0.000001115 46 1 -0.000000225 0.000000151 -0.000000500 47 1 0.000000146 -0.000000871 -0.000001260 48 1 -0.000000336 0.000000293 -0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001749 RMS 0.000000589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000028 Search for a local minimum. Step number 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= -6.50D-11 DEPred=-5.03D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 9.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-9.78380030D-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= 2.19664420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000675 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 -0.00000 0.00000 -0.00000 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-0.00000 -3.12983 D102 0.02595 -0.00000 0.00000 -0.00000 -0.00000 0.02595 D103 0.00896 0.00000 0.00000 0.00000 0.00000 0.00896 D104 -3.11844 -0.00000 0.00000 -0.00000 -0.00000 -3.11844 D105 3.13140 0.00000 0.00000 0.00000 0.00000 3.13140 D106 -0.00692 -0.00000 0.00000 -0.00000 -0.00000 -0.00692 D107 -0.00746 0.00000 0.00000 0.00000 0.00000 -0.00746 D108 3.13740 -0.00000 0.00000 -0.00000 -0.00000 3.13740 D109 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13922 -0.00000 0.00000 -0.00000 -0.00000 -3.13922 D111 3.12324 -0.00000 0.00000 0.00000 0.00000 3.12324 D112 -0.01164 -0.00000 0.00000 0.00000 0.00000 -0.01164 D113 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13818 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D116 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D117 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D119 3.13304 0.00000 0.00000 0.00000 0.00000 3.13304 D120 -0.00560 0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.772137D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664389 2.622769 2 9 0 -3.555854 -0.969134 1.768336 3 9 0 -6.961811 -0.892987 -1.449289 4 8 0 -0.770954 0.251595 -1.224663 5 7 0 -2.109164 1.983784 0.749145 6 7 0 1.548944 -1.080075 0.259550 7 7 0 -1.832921 2.689718 -0.368493 8 7 0 -3.694812 3.487537 0.625655 9 7 0 8.590533 0.979990 -1.725807 10 6 0 -1.492861 -0.226083 -0.115077 11 6 0 -0.877928 -1.596627 0.293742 12 6 0 -1.355130 0.789131 1.047529 13 6 0 -2.971501 -0.419449 -0.464914 14 6 0 -0.803466 -2.546280 -0.903096 15 6 0 0.481907 -1.425984 0.908979 16 6 0 -3.932428 -0.776909 0.480844 17 6 0 -3.422347 -0.231626 -1.772449 18 6 0 2.645810 -0.977206 1.082636 19 6 0 -5.275402 -0.941798 0.182406 20 6 0 -4.759810 -0.387371 -2.124196 21 6 0 -3.227284 2.461612 1.316813 22 6 0 2.399119 -1.256202 2.404362 23 6 0 -5.667103 -0.739846 -1.134733 24 6 0 3.931035 -0.573823 0.499593 25 6 0 -2.812047 3.580255 -0.395611 26 6 0 5.129829 -0.655467 1.223756 27 6 0 3.964127 -0.089735 -0.816944 28 6 0 6.329467 -0.255670 0.656731 29 6 0 5.158990 0.311283 -1.394563 30 6 0 6.349583 0.232043 -0.658457 31 6 0 7.584883 0.644217 -1.247513 32 1 0 -1.542632 -2.019849 1.054484 33 1 0 -0.300452 1.052195 1.158490 34 1 0 -1.726037 0.385127 1.988281 35 1 0 -0.126062 -2.143096 -1.657137 36 1 0 -1.792345 -2.676703 -1.350652 37 1 0 -0.432891 -3.524754 -0.586513 38 1 0 -0.969629 1.204764 -1.298564 39 1 0 -2.689632 0.037794 -2.525143 40 1 0 -5.988799 -1.215302 0.951089 41 1 0 -5.101276 -0.239682 -3.142958 42 1 0 -3.649757 2.040208 2.217965 43 1 0 3.081133 -1.233104 3.242842 44 1 0 -2.880761 4.322624 -1.178473 45 1 0 5.131364 -1.047014 2.236281 46 1 0 3.035147 -0.032112 -1.374379 47 1 0 7.254502 -0.322866 1.220365 48 1 0 5.179384 0.688085 -2.412240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443492 0.000000 3 F 8.753987 4.686091 0.000000 4 O 4.558924 4.266601 6.299780 0.000000 5 N 4.998835 3.442584 6.054511 2.947405 0.000000 6 N 2.562469 5.324257 8.682631 3.059111 4.796737 7 N 5.879784 4.574027 6.348969 2.793786 1.350469 8 N 7.090676 4.602928 5.845311 4.737504 2.188791 9 N 9.348452 12.788386 15.667160 9.403145 11.027987 10 C 3.819708 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367644 2.394352 3.813486 12 C 3.595584 2.907618 6.363842 2.406878 1.443882 13 C 4.992524 2.372978 4.137125 2.422793 2.827205 14 C 3.952139 4.147237 6.399759 2.816482 4.995620 15 C 1.750776 4.153399 7.826522 2.989375 4.285523 16 C 5.224041 1.355136 3.593890 3.736507 3.319292 17 C 6.226582 3.619240 3.615195 2.750174 3.604292 18 C 2.538183 6.239462 9.936001 4.302076 5.611457 19 C 6.539888 2.339395 2.347080 4.867657 4.348021 20 C 7.383137 4.115795 2.357955 4.138649 4.572132 21 C 5.877049 3.475895 5.731610 4.168553 1.341924 22 C 1.713894 5.995719 10.129638 5.049024 5.793260 23 C 7.492604 3.596909 1.341143 4.996331 4.860667 24 C 3.977812 7.603912 11.070415 5.075733 6.564116 25 C 7.021217 5.092431 6.191985 3.991662 2.086440 26 C 4.708228 8.708389 12.385852 6.452655 7.719709 27 C 4.964739 8.000445 10.973659 4.764843 6.605828 28 C 6.082118 9.973178 13.472178 7.362944 8.731219 29 C 6.284174 9.359054 12.180602 5.932678 7.760077 30 C 6.762409 10.268876 13.382239 7.143040 8.752161 31 C 8.187733 11.653938 14.629081 8.365088 9.987774 32 H 2.799489 2.380472 6.075047 3.308996 4.055030 33 H 3.259624 3.880118 7.413363 2.557685 2.075297 34 H 3.275449 2.287057 6.392479 3.354552 2.058627 35 H 4.394585 4.987537 6.952225 2.517432 5.172428 36 H 4.823998 3.969111 5.469437 3.103876 5.121490 37 H 3.893220 4.672195 7.092064 3.844781 5.910826 38 H 5.153867 4.562922 6.350552 0.976454 2.469518 39 H 6.420448 4.494241 4.502813 2.327721 3.852892 40 H 6.956524 2.578316 2.610068 5.840512 5.032544 41 H 8.336567 5.200119 2.599406 4.761606 5.389341 42 H 5.765100 3.044195 5.746485 4.830976 2.129330 43 H 2.451459 6.803928 11.090198 6.082887 6.595913 44 H 7.966709 6.094435 6.628040 4.585488 3.127499 45 H 4.442547 8.700160 12.643260 6.964329 7.988901 46 H 4.885519 7.361790 10.034236 3.819596 5.919216 47 H 6.788877 10.843511 14.476037 8.409288 9.655098 48 H 7.107344 9.824864 12.281518 6.083370 8.049603 6 7 8 9 10 6 N 0.000000 7 N 5.103213 0.000000 8 N 6.963770 2.256432 0.000000 9 N 7.600624 10.649594 12.757228 0.000000 10 C 3.181545 2.946481 4.380439 10.282213 0.000000 11 C 2.481473 4.441094 5.821832 10.018448 1.556813 12 C 3.542385 2.417774 3.596316 10.326860 1.549607 13 C 4.625549 3.312488 4.120323 11.714474 1.531716 14 C 3.005884 5.362952 6.863229 10.067704 2.545497 15 C 1.296140 4.891765 6.455071 8.858929 2.527481 16 C 5.494208 4.140869 4.273515 12.836687 2.570995 17 C 5.437152 3.609933 4.433657 12.073917 2.543586 18 C 1.375198 5.967507 7.768286 6.859861 4.373477 19 C 6.826183 5.034091 4.723743 14.127941 3.861135 20 C 6.779563 4.595395 4.869375 13.426096 3.838689 21 C 6.039346 2.199213 1.322424 12.292825 3.504602 22 C 2.313879 6.416321 7.924826 7.771258 4.749340 23 C 7.357386 5.200960 4.985947 14.373148 4.327580 24 C 2.447093 6.680378 8.640838 5.392371 5.469679 25 C 6.416086 1.323813 1.353091 11.770710 4.038213 26 C 3.732656 7.887040 9.767113 4.832299 6.770293 27 C 2.823600 6.444550 8.575390 4.834664 5.503628 28 C 4.867319 8.737904 10.700409 3.509382 7.860368 29 C 4.207659 7.456312 9.620794 3.511749 6.795070 30 C 5.060684 8.548544 10.636591 2.592396 7.874584 31 C 6.455771 9.677385 11.782392 1.163117 9.189411 32 H 3.327603 4.928402 5.928497 10.927492 2.141949 33 H 2.962252 2.713230 4.211471 9.347406 2.162824 34 H 3.982565 3.298021 3.918900 10.980889 2.202739 35 H 2.758505 5.284889 7.046357 9.259450 2.814432 36 H 4.038092 5.455709 6.747076 11.014368 2.760775 37 H 3.258827 6.373953 7.828264 10.149527 3.496716 38 H 3.740510 1.953303 4.042313 9.572343 1.929180 39 H 5.193234 3.523888 4.778979 11.347634 2.703758 40 H 7.570606 5.853357 5.242612 14.984725 4.725327 41 H 7.517230 5.192416 5.483862 13.818883 4.710510 42 H 6.371660 3.226844 2.152265 12.903569 3.902737 43 H 3.357239 7.251083 8.663000 7.742012 5.762910 44 H 7.132977 2.102480 2.148238 11.960910 4.873173 45 H 4.091734 8.321615 10.052744 5.636731 7.076946 46 H 2.444739 5.667296 7.853688 5.657752 4.703863 47 H 5.835231 9.704710 11.608632 3.487455 8.849245 48 H 4.841997 7.573365 9.788621 3.491752 7.115583 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482293 17 C 3.550555 3.642472 1.395775 3.601657 4.884644 18 C 3.663710 4.373637 5.853221 4.278158 2.216762 19 C 4.447356 4.371852 2.449455 4.873488 5.823140 20 C 4.730511 4.799567 2.439733 4.669543 6.144467 21 C 4.799526 2.524810 3.397129 5.990148 5.388676 22 C 3.912754 4.485395 6.146256 4.781227 2.437355 23 C 5.070583 5.068841 2.795994 5.193440 6.515971 24 C 4.920836 5.486476 6.971306 5.317295 3.576347 25 C 5.569213 3.463472 4.003482 6.467331 6.133068 26 C 6.151736 6.646248 8.278820 6.580476 4.721859 27 C 5.191324 5.704661 6.952379 5.363952 4.109772 28 C 7.340060 7.765138 9.369788 7.652366 5.968855 29 C 6.552471 6.973228 8.216027 6.630090 5.495408 30 C 7.515826 7.910963 9.345828 7.677567 6.295675 31 C 8.889096 9.231038 10.638660 8.981219 7.706391 32 H 1.095297 2.815239 2.628977 2.157687 2.114854 33 H 2.845615 1.092639 3.454805 4.177581 2.610692 34 H 2.741915 1.088946 2.866476 4.219519 3.052872 35 H 2.160986 4.174180 3.533961 1.090877 2.732916 36 H 2.169506 4.237268 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709341 3.775491 3.728409 39 H 3.728232 3.887079 2.129099 3.586935 4.898418 40 H 5.167060 5.049548 3.426738 5.665437 6.474272 41 H 5.611495 5.714214 3.426394 5.367359 6.999817 42 H 4.961072 2.863639 3.702402 6.235243 5.549646 43 H 4.950102 5.346893 7.144499 5.831239 3.498585 44 H 6.419992 4.446146 4.796317 7.181423 6.979362 45 H 6.339331 6.845375 8.564270 6.879367 4.850031 46 H 4.532383 5.080808 6.087445 4.612820 3.698058 47 H 8.283569 8.682867 10.364393 8.624588 6.868906 48 H 7.016643 7.394598 8.453144 6.966572 6.129116 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418199 4.103062 6.809812 4.130964 4.722911 22 C 6.634616 7.237746 1.373191 7.995888 8.515455 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866107 7.703992 1.467808 9.219246 9.080188 25 C 4.583482 4.098608 7.262498 5.181813 4.745930 26 C 9.093468 9.071747 2.508740 10.461130 10.444406 27 C 8.031938 7.449370 2.476685 9.332396 8.826357 28 C 10.276630 10.049845 3.777743 11.634808 11.433415 29 C 9.346400 8.606793 3.756700 10.627022 9.970109 30 C 10.394024 9.846146 4.267507 11.714318 11.222775 31 C 11.732658 11.054491 5.696758 13.036374 12.418704 32 H 2.754104 3.837007 4.316358 3.981996 4.808246 33 H 4.122629 4.470439 3.578364 5.447832 5.721386 34 H 2.913907 4.171443 4.667889 4.197608 5.168462 35 H 4.574478 3.812153 4.068038 5.598459 4.977181 36 H 3.397580 2.968707 5.339139 4.182326 3.826913 37 H 4.575660 4.603041 4.330642 5.541915 5.561463 38 H 3.983904 2.881598 4.847939 5.033953 4.193094 39 H 3.353242 1.084438 6.520218 3.869964 2.151084 40 H 2.154526 3.869361 8.638893 1.083796 3.413687 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321692 4.597428 7.073042 3.959619 5.097031 43 H 7.551608 8.273533 2.218441 8.904090 9.539432 44 H 5.464849 4.624642 7.983972 5.941417 5.158418 45 H 9.236170 9.481600 2.741121 10.608028 10.829784 46 H 7.248701 6.472828 2.661148 8.503902 7.838992 47 H 11.220537 11.088750 4.656949 12.588048 12.471325 48 H 9.671672 8.674386 4.626699 10.894552 10.001358 21 22 23 24 25 21 C 0.000000 22 C 6.830909 0.000000 23 C 4.712974 8.823591 0.000000 24 C 7.818135 2.537824 9.737702 0.000000 25 C 2.087147 7.641166 5.230767 7.970377 0.000000 26 C 8.919987 3.035043 11.051847 1.402920 9.145331 27 C 7.923300 3.766524 9.658376 1.403105 7.717699 28 C 9.957451 4.416211 12.139254 2.424540 9.969405 29 C 9.072214 4.950326 10.880105 2.424689 8.673034 30 C 10.029409 5.215543 12.065329 2.799977 9.757821 31 C 11.259736 6.621173 13.324545 4.229256 10.837076 32 H 4.794826 4.235886 4.841729 5.688578 5.922446 33 H 3.252363 3.764118 6.105016 4.580782 3.887728 34 H 2.648849 4.459148 5.152745 5.927751 4.131731 35 H 6.298039 4.864041 5.739787 4.855320 6.446915 36 H 5.964621 5.803992 4.337256 6.372016 6.411040 37 H 6.875163 4.702334 5.954262 5.378798 7.495198 38 H 3.676530 5.578215 5.086709 5.514820 3.138915 39 H 4.574340 7.202071 3.376877 7.304542 4.135084 40 H 4.612961 8.512981 2.163377 9.950801 5.907853 41 H 5.540613 9.384135 2.145529 9.744868 5.232629 42 H 1.080805 6.891296 4.799892 8.200875 3.147107 43 H 7.560201 1.081076 9.794800 2.946592 8.434236 44 H 3.132076 8.475680 5.778773 8.555212 1.081067 45 H 9.111689 2.745391 11.316580 2.163512 9.562230 46 H 7.258045 4.022662 8.734271 2.146586 6.942396 47 H 10.845758 5.084064 13.141090 3.409975 10.917012 48 H 9.366072 5.891500 11.014413 3.410213 8.734667 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812630 6.127967 8.077158 7.506247 8.384047 33 H 5.692831 4.836629 6.776290 6.072277 6.942400 34 H 6.976405 6.361819 8.189920 7.671550 8.499664 35 H 6.175514 4.653156 7.112680 5.833069 6.969406 36 H 7.656988 6.333579 8.709468 7.566443 8.673577 37 H 6.515653 5.584463 7.613282 6.829148 7.753751 38 H 6.857546 5.123440 7.696288 6.194150 7.411261 39 H 8.699358 6.870714 9.568417 7.934348 9.231991 40 H 11.136051 10.171213 12.359095 11.493726 12.526815 41 H 11.131782 9.360254 12.045737 10.422739 11.726783 42 H 9.237761 8.468681 10.358254 9.676444 10.560779 43 H 2.933859 4.309157 4.265563 5.311135 5.296183 44 H 9.732505 8.151816 10.447826 8.987500 10.109526 45 H 1.085595 3.406025 2.134633 3.876695 3.391098 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254321 3.315310 0.000000 34 H 9.860564 2.586411 1.779276 0.000000 35 H 8.209481 3.061822 4.262400 4.716026 0.000000 36 H 9.948445 2.505693 4.735633 4.530747 1.776280 37 H 9.061012 2.487798 4.900106 4.856847 1.774644 38 H 8.573010 4.032778 2.551116 3.470923 3.471072 39 H 10.371391 4.285235 4.506256 4.628190 3.475861 40 H 13.875752 4.519556 6.127140 4.669933 6.483466 41 H 12.857395 5.783724 6.574139 6.173511 5.530226 42 H 11.839572 4.719928 3.649177 2.548087 6.703198 43 H 6.631093 5.175624 4.582820 5.225082 5.926549 44 H 11.093474 6.855921 4.776515 5.183204 7.044361 45 H 4.584413 6.847282 5.922241 7.009742 6.633297 46 H 4.601479 5.550364 4.326358 5.843838 3.811752 47 H 2.671109 8.960850 7.679320 9.041075 8.128098 48 H 2.673002 8.033466 6.550671 8.193973 6.060818 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968042 4.812842 0.000000 39 H 3.090801 4.641435 2.413446 0.000000 40 H 5.004391 6.210145 6.009136 4.953679 0.000000 41 H 4.483353 6.254672 4.749602 2.504938 4.301250 42 H 6.199537 7.012997 4.499670 5.237229 4.204097 43 H 6.850909 5.680139 6.555627 8.257516 9.355004 44 H 7.085540 8.241592 3.658948 4.495533 6.698026 45 H 7.966161 6.713292 7.401875 9.220409 11.195448 46 H 5.504463 4.984634 4.192117 5.839713 9.393580 47 H 9.695160 8.521321 8.735845 10.632249 13.276068 48 H 7.813691 7.251132 6.270374 7.896648 11.817917 41 42 43 44 45 41 H 0.000000 42 H 6.003691 0.000000 43 H 10.426751 7.554457 0.000000 44 H 5.441004 4.163721 9.271372 0.000000 45 H 11.588568 9.308026 2.291559 10.231701 0.000000 46 H 8.329006 7.866854 4.771082 7.348474 4.296628 47 H 13.103845 11.201884 4.726094 11.404322 2.462558 48 H 10.348269 10.060853 6.330370 8.927373 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3647785902 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3104346964 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1889. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3235 508. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1889. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1533 430. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000447 -0.000000773 -0.000000578 2 9 0.000000242 -0.000000275 0.000000391 3 9 -0.000000295 0.000000902 0.000000879 4 8 -0.000000175 0.000000346 0.000000152 5 7 0.000000172 -0.000000187 0.000001133 6 7 0.000000062 -0.000000142 -0.000000734 7 7 0.000000273 0.000000154 0.000000923 8 7 0.000000471 -0.000000166 0.000001422 9 7 -0.000000172 -0.000000108 -0.000001095 10 6 -0.000000026 0.000000138 0.000000180 11 6 -0.000000041 -0.000000073 -0.000000407 12 6 0.000000194 -0.000000182 0.000000435 13 6 -0.000000076 0.000000330 0.000000442 14 6 -0.000000348 0.000000320 -0.000000571 15 6 -0.000000080 -0.000000343 -0.000000330 16 6 -0.000000051 0.000000148 0.000000341 17 6 -0.000000290 0.000000741 0.000000469 18 6 0.000000136 -0.000000536 -0.000000369 19 6 -0.000000039 0.000000325 0.000000548 20 6 -0.000000421 0.000000926 0.000000672 21 6 0.000000426 -0.000000008 0.000001220 22 6 0.000000269 -0.000000930 -0.000000781 23 6 -0.000000158 0.000000715 0.000000812 24 6 0.000000091 -0.000000446 -0.000000749 25 6 -0.000000006 0.000000548 0.000001747 26 6 0.000000273 -0.000000726 -0.000001014 27 6 -0.000000135 -0.000000025 -0.000000716 28 6 0.000000026 -0.000000629 -0.000001169 29 6 -0.000000061 0.000000037 -0.000000698 30 6 0.000000026 -0.000000259 -0.000000908 31 6 -0.000000325 -0.000000259 -0.000000969 32 1 0.000000026 -0.000000228 -0.000000281 33 1 0.000000317 -0.000000299 0.000000364 34 1 0.000000352 -0.000000476 0.000000401 35 1 -0.000000390 0.000000493 -0.000000593 36 1 -0.000000409 0.000000506 -0.000000468 37 1 -0.000000325 0.000000178 -0.000000927 38 1 -0.000000096 0.000000461 0.000000542 39 1 -0.000000367 0.000000900 0.000000448 40 1 0.000000103 0.000000148 0.000000632 41 1 -0.000000507 0.000001256 0.000000763 42 1 0.000000525 -0.000000387 0.000001180 43 1 0.000000403 -0.000001175 -0.000000930 44 1 0.000000157 0.000000493 0.000001727 45 1 0.000000278 -0.000001037 -0.000001137 46 1 -0.000000259 0.000000172 -0.000000512 47 1 0.000000147 -0.000000889 -0.000001257 48 1 -0.000000360 0.000000323 -0.000000628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001747 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000043 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= -9.09D-12 DEPred=-1.77D-12 R= 5.13D+00 Trust test= 5.13D+00 RLast= 2.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-2.26076388D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664424D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 -0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59495 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65149 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 -0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 -0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A4 1.91176 -0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 -0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 -0.00000 0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 -0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 -0.00000 0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88470 -0.00000 0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 -0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 0.00000 0.00000 -0.00000 -0.00000 1.90272 A23 1.88349 0.00000 0.00000 0.00000 0.00000 1.88349 A24 1.89623 0.00000 0.00000 0.00000 0.00000 1.89623 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90749 -0.00000 0.00000 0.00000 0.00000 1.90749 A27 2.14424 -0.00000 0.00000 0.00000 0.00000 2.14424 A28 2.10457 0.00000 0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 -0.00000 0.00000 0.00000 0.00000 2.03435 A30 1.91942 -0.00000 0.00000 -0.00000 -0.00000 1.91942 A31 1.92874 -0.00000 0.00000 0.00000 0.00000 1.92874 A32 1.92369 0.00000 0.00000 0.00000 0.00000 1.92369 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A38 2.17768 -0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04553 -0.00000 0.00000 -0.00000 -0.00000 2.04553 A41 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A42 2.13192 -0.00000 0.00000 -0.00000 -0.00000 2.13191 A43 2.05488 0.00000 0.00000 -0.00000 -0.00000 2.05488 A44 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637 A45 2.00160 0.00000 0.00000 0.00000 0.00000 2.00160 A46 2.07282 -0.00000 0.00000 -0.00000 -0.00000 2.07282 A47 2.20865 0.00000 0.00000 0.00000 0.00000 2.20865 A48 2.04913 0.00000 0.00000 -0.00000 -0.00000 2.04913 A49 2.11211 -0.00000 0.00000 -0.00000 -0.00000 2.11211 A50 2.12194 0.00000 0.00000 0.00000 0.00000 2.12194 A51 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12322 -0.00000 0.00000 0.00000 0.00000 2.12322 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 1.92807 0.00000 0.00000 -0.00000 -0.00000 1.92807 A55 2.14072 -0.00000 0.00000 0.00000 0.00000 2.14073 A56 2.21437 -0.00000 0.00000 -0.00000 -0.00000 2.21437 A57 1.92199 0.00000 0.00000 -0.00000 -0.00000 1.92199 A58 2.11025 0.00000 0.00000 0.00000 0.00000 2.11025 A59 2.25088 -0.00000 0.00000 -0.00000 -0.00000 2.25088 A60 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 A61 2.08615 -0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A63 2.12607 0.00000 0.00000 -0.00000 -0.00000 2.12607 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.07631 -0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 -0.00000 0.00000 0.00000 0.00000 2.00532 A67 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A68 2.15574 0.00000 0.00000 0.00000 0.00000 2.15574 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 -0.00000 0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 0.00000 0.00000 0.00000 0.00000 2.10427 A75 2.09013 0.00000 0.00000 0.00000 0.00000 2.09013 A76 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A77 2.08999 -0.00000 0.00000 0.00000 0.00000 2.08999 A78 2.09068 -0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10278 -0.00000 0.00000 -0.00000 -0.00000 2.10278 A80 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A81 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A82 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A83 2.09586 -0.00000 0.00000 -0.00000 -0.00000 2.09586 A84 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12107 -0.00000 0.00000 -0.00000 -0.00000 -3.12107 D3 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D4 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12494 D5 -2.84355 -0.00000 0.00000 0.00001 0.00001 -2.84354 D6 -0.75946 0.00000 0.00000 0.00001 0.00001 -0.75946 D7 1.35325 -0.00000 0.00000 0.00001 0.00001 1.35326 D8 3.00371 0.00000 0.00000 -0.00000 -0.00000 3.00371 D9 0.01494 0.00000 0.00000 0.00000 0.00000 0.01494 D10 -1.01660 -0.00000 0.00000 -0.00000 -0.00000 -1.01661 D11 1.06004 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D103 0.00896 0.00000 0.00000 0.00000 0.00000 0.00896 D104 -3.11844 0.00000 0.00000 0.00000 0.00000 -3.11844 D105 3.13140 -0.00000 0.00000 -0.00000 -0.00000 3.13140 D106 -0.00692 -0.00000 0.00000 -0.00000 -0.00000 -0.00692 D107 -0.00746 -0.00000 0.00000 -0.00000 -0.00000 -0.00746 D108 3.13740 0.00000 0.00000 -0.00000 -0.00000 3.13740 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13922 0.00000 0.00000 -0.00000 -0.00000 -3.13922 D111 3.12324 0.00000 0.00000 -0.00000 -0.00000 3.12324 D112 -0.01164 -0.00000 0.00000 -0.00000 -0.00000 -0.01164 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13818 D115 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00008 D117 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D118 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D119 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D120 -0.00560 -0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.782892D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664406 2.622769 2 9 0 -3.555851 -0.969122 1.768342 3 9 0 -6.961816 -0.892976 -1.449274 4 8 0 -0.770954 0.251582 -1.224671 5 7 0 -2.109152 1.983783 0.749134 6 7 0 1.548942 -1.080079 0.259551 7 7 0 -1.832906 2.689713 -0.368506 8 7 0 -3.694800 3.487537 0.625634 9 7 0 8.590522 0.980024 -1.725796 10 6 0 -1.492860 -0.226089 -0.115080 11 6 0 -0.877930 -1.596634 0.293743 12 6 0 -1.355122 0.789129 1.047521 13 6 0 -2.971501 -0.419451 -0.464912 14 6 0 -0.803471 -2.546290 -0.903092 15 6 0 0.481906 -1.425992 0.908980 16 6 0 -3.932427 -0.776902 0.480850 17 6 0 -3.422350 -0.231633 -1.772447 18 6 0 2.645809 -0.977214 1.082637 19 6 0 -5.275403 -0.941786 0.182416 20 6 0 -4.759815 -0.387374 -2.124190 21 6 0 -3.227274 2.461614 1.316798 22 6 0 2.399120 -1.256219 2.404361 23 6 0 -5.667107 -0.739839 -1.134722 24 6 0 3.931031 -0.573824 0.499595 25 6 0 -2.812030 3.580253 -0.395628 26 6 0 5.129828 -0.655484 1.223751 27 6 0 3.964119 -0.089712 -0.816933 28 6 0 6.329465 -0.255678 0.656728 29 6 0 5.158980 0.311315 -1.394550 30 6 0 6.349576 0.232059 -0.658450 31 6 0 7.584874 0.644242 -1.247504 32 1 0 -1.542635 -2.019852 1.054487 33 1 0 -0.300443 1.052191 1.158479 34 1 0 -1.726028 0.385130 1.988275 35 1 0 -0.126066 -2.143109 -1.657135 36 1 0 -1.792350 -2.676712 -1.350648 37 1 0 -0.432898 -3.524764 -0.586507 38 1 0 -0.969623 1.204752 -1.298572 39 1 0 -2.689636 0.037780 -2.525144 40 1 0 -5.988798 -1.215283 0.951104 41 1 0 -5.101282 -0.239689 -3.142951 42 1 0 -3.649750 2.040213 2.217949 43 1 0 3.081135 -1.233124 3.242841 44 1 0 -2.880742 4.322619 -1.178493 45 1 0 5.131367 -1.047051 2.236268 46 1 0 3.035137 -0.032077 -1.374363 47 1 0 7.254502 -0.322887 1.220357 48 1 0 5.179370 0.688135 -2.412220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443493 0.000000 3 F 8.753987 4.686091 0.000000 4 O 4.558932 4.266602 6.299780 0.000000 5 N 4.998845 3.442582 6.054509 2.947405 0.000000 6 N 2.562469 5.324253 8.682631 3.059110 4.796727 7 N 5.879794 4.574028 6.348972 2.793787 1.350469 8 N 7.090686 4.602923 5.845300 4.737500 2.188791 9 N 9.348451 12.788375 15.667157 9.403138 11.027957 10 C 3.819713 2.890555 5.668712 1.407305 2.451574 11 C 2.841767 3.120813 6.367645 2.394353 3.813486 12 C 3.595593 2.907617 6.363842 2.406879 1.443882 13 C 4.992526 2.372978 4.137125 2.422793 2.827205 14 C 3.952135 4.147242 6.399763 2.816479 4.995619 15 C 1.750776 4.153397 7.826523 2.989377 4.285522 16 C 5.224042 1.355136 3.593890 3.736507 3.319290 17 C 6.226585 3.619240 3.615195 2.750173 3.604292 18 C 2.538183 6.239458 9.936001 4.302078 5.611451 19 C 6.539888 2.339395 2.347080 4.867657 4.348019 20 C 7.383139 4.115795 2.357955 4.138648 4.572131 21 C 5.877059 3.475889 5.731600 4.168550 1.341924 22 C 1.713894 5.995717 10.129638 5.049030 5.793264 23 C 7.492605 3.596909 1.341143 4.996330 4.860665 24 C 3.977811 7.603906 11.070414 5.075732 6.564103 25 C 7.021227 5.092430 6.191984 3.991660 2.086440 26 C 4.708228 8.708385 12.385852 6.452657 7.719704 27 C 4.964738 8.000434 10.973656 4.764834 6.605798 28 C 6.082118 9.973172 13.472177 7.362943 8.731208 29 C 6.284173 9.359043 12.180599 5.932668 7.760044 30 C 6.762409 10.268867 13.382237 7.143034 8.752138 31 C 8.187732 11.653927 14.629078 8.365081 9.987746 32 H 2.799488 2.380475 6.075046 3.308997 4.055031 33 H 3.259637 3.880118 7.413362 2.557686 2.075297 34 H 3.275457 2.287054 6.392477 3.354552 2.058627 35 H 4.394582 4.987541 6.952231 2.517429 5.172426 36 H 4.823995 3.969118 5.469444 3.103872 5.121490 37 H 3.893213 4.672201 7.092069 3.844779 5.910826 38 H 5.153874 4.562923 6.350555 0.976455 2.469518 39 H 6.420451 4.494241 4.502813 2.327720 3.852892 40 H 6.956523 2.578315 2.610068 5.840512 5.032541 41 H 8.336568 5.200119 2.599406 4.761605 5.389341 42 H 5.765110 3.044185 5.746469 4.830973 2.129330 43 H 2.451460 6.803927 11.090198 6.082894 6.595919 44 H 7.966719 6.094435 6.628040 4.585486 3.127499 45 H 4.442548 8.700160 12.643260 6.964334 7.988908 46 H 4.885518 7.361777 10.034232 3.819581 5.919176 47 H 6.788878 10.843507 14.476036 8.409288 9.655092 48 H 7.107343 9.824850 12.281514 6.083356 8.049560 6 7 8 9 10 6 N 0.000000 7 N 5.103203 0.000000 8 N 6.963760 2.256432 0.000000 9 N 7.600623 10.649560 12.757193 0.000000 10 C 3.181541 2.946482 4.380435 10.282203 0.000000 11 C 2.481473 4.441095 5.821829 10.018447 1.556813 12 C 3.542375 2.417774 3.596315 10.326837 1.549607 13 C 4.625547 3.312491 4.120316 11.714467 1.531716 14 C 3.005888 5.362952 6.863225 10.067712 2.545497 15 C 1.296140 4.891764 6.455069 8.858928 2.527482 16 C 5.494206 4.140871 4.273508 12.836679 2.570995 17 C 5.437151 3.609937 4.433649 12.073913 2.543586 18 C 1.375198 5.967500 7.768279 6.859861 4.373476 19 C 6.826182 5.034093 4.723733 14.127934 3.861135 20 C 6.779563 4.595399 4.869366 13.426094 3.838689 21 C 6.039337 2.199213 1.322424 12.292794 3.504599 22 C 2.313879 6.416324 7.924831 7.771257 4.749342 23 C 7.357385 5.200963 4.985936 14.373144 4.327580 24 C 2.447093 6.680363 8.640824 5.392370 5.469674 25 C 6.416076 1.323813 1.353091 11.770673 4.038212 26 C 3.732655 7.887033 9.767109 4.832299 6.770292 27 C 2.823601 6.444516 8.575356 4.834664 5.503618 28 C 4.867318 8.737891 10.700398 3.509381 7.860364 29 C 4.207660 7.456274 9.620756 3.511748 6.795058 30 C 5.060684 8.548517 10.636564 2.592396 7.874576 31 C 6.455771 9.677353 11.782360 1.163117 9.189402 32 H 3.327603 4.928404 5.928496 10.927492 2.141950 33 H 2.962241 2.713228 4.211471 9.347380 2.162824 34 H 3.982556 3.298021 3.918900 10.980867 2.202739 35 H 2.758508 5.284888 7.046351 9.259459 2.814431 36 H 4.038095 5.455709 6.747071 11.014376 2.760774 37 H 3.258833 6.373953 7.828260 10.149542 3.496716 38 H 3.740503 1.953303 4.042310 9.572324 1.929180 39 H 5.193233 3.523893 4.778972 11.347631 2.703758 40 H 7.570605 5.853359 5.242602 14.984717 4.725327 41 H 7.517231 5.192421 5.483853 13.818883 4.710510 42 H 6.371651 3.226844 2.152265 12.903542 3.902733 43 H 3.357239 7.251087 8.663007 7.742010 5.762914 44 H 7.132967 2.102480 2.148238 11.960869 4.873172 45 H 4.091732 8.321620 10.052753 5.636731 7.076948 46 H 2.444741 5.667251 7.853644 5.657752 4.703848 47 H 5.835230 9.704702 11.608628 3.487455 8.849243 48 H 4.841998 7.573315 9.788570 3.491752 7.115568 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529642 3.903105 3.068518 0.000000 15 C 1.502261 2.881081 3.850548 2.488145 0.000000 16 C 3.168110 3.068561 1.394853 3.851804 4.482292 17 C 3.550555 3.642472 1.395775 3.601658 4.884644 18 C 3.663710 4.373631 5.853219 4.278160 2.216762 19 C 4.447358 4.371851 2.449455 4.873494 5.823140 20 C 4.730511 4.799567 2.439733 4.669545 6.144467 21 C 4.799524 2.524810 3.397123 5.990145 5.388674 22 C 3.912754 4.485398 6.146257 4.781226 2.437355 23 C 5.070584 5.068840 2.795994 5.193445 6.515971 24 C 4.920836 5.486464 6.971303 5.317299 3.576347 25 C 5.569213 3.463471 4.003481 6.467330 6.133066 26 C 6.151735 6.646243 8.278819 6.580475 4.721859 27 C 5.191325 5.704636 6.952371 5.363964 4.109772 28 C 7.340059 7.765129 9.369785 7.652367 5.968854 29 C 6.552472 6.973202 8.216019 6.630102 5.495408 30 C 7.515825 7.910944 9.345823 7.677575 6.295675 31 C 8.889096 9.231016 10.638654 8.981227 7.706390 32 H 1.095297 2.815241 2.628976 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177580 2.610691 34 H 2.741915 1.088946 2.866475 4.219519 3.052870 35 H 2.160986 4.174178 3.533963 1.090877 2.732916 36 H 2.169506 4.237268 2.696322 1.093251 3.441287 37 H 2.165775 4.704277 4.012762 1.093144 2.734628 38 H 3.223606 2.413609 2.709344 3.775490 3.728409 39 H 3.728231 3.887079 2.129099 3.586933 4.898419 40 H 5.167062 5.049546 3.426737 5.665443 6.474271 41 H 5.611495 5.714214 3.426394 5.367360 6.999818 42 H 4.961069 2.863639 3.702393 6.235240 5.549645 43 H 4.950102 5.346897 7.144501 5.831237 3.498585 44 H 6.419991 4.446145 4.796318 7.181421 6.979360 45 H 6.339329 6.845379 8.564271 6.879361 4.850029 46 H 4.532384 5.080775 6.087435 4.612838 3.698059 47 H 8.283568 8.682862 10.364391 8.624586 6.868905 48 H 7.016644 7.394566 8.453133 6.966589 6.129117 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608741 6.747588 0.000000 19 C 1.385581 2.785608 7.972280 0.000000 20 C 2.760894 1.391686 8.091657 2.427681 0.000000 21 C 3.418192 4.103056 6.809807 4.130955 4.722903 22 C 6.634616 7.237749 1.373191 7.995887 8.515457 23 C 2.370772 2.388284 8.606834 1.388908 1.387969 24 C 7.866103 7.703991 1.467808 9.219243 9.080188 25 C 4.583481 4.098609 7.262491 5.181812 4.745930 26 C 9.093466 9.071748 2.508740 10.461128 10.444407 27 C 8.031930 7.449367 2.476685 9.332389 8.826355 28 C 10.276626 10.049844 3.777743 11.634805 11.433415 29 C 9.346391 8.606789 3.756700 10.627015 9.970107 30 C 10.394017 9.846143 4.267507 11.714312 11.222774 31 C 11.732650 11.054488 5.696758 13.036368 12.418702 32 H 2.754104 3.837005 4.316358 3.981996 4.808244 33 H 4.122629 4.470440 3.578357 5.447832 5.721386 34 H 2.913905 4.171442 4.667882 4.197606 5.168461 35 H 4.574482 3.812155 4.068040 5.598464 4.977185 36 H 3.397586 2.968707 5.339141 4.182333 3.826915 37 H 4.575664 4.603041 4.330645 5.541920 5.561465 38 H 3.983906 2.881602 4.847935 5.033955 4.193097 39 H 3.353242 1.084438 6.520219 3.869965 2.151084 40 H 2.154525 3.869361 8.638890 1.083796 3.413688 41 H 3.845355 2.167294 8.855335 3.403135 1.084567 42 H 3.321680 4.597418 7.073037 3.959604 5.097018 43 H 7.551608 8.273536 2.218440 8.904089 9.539434 44 H 5.464849 4.624644 7.983965 5.941417 5.158420 45 H 9.236170 9.481602 2.741121 10.608028 10.829785 46 H 7.248691 6.472822 2.661148 8.503894 7.838989 47 H 11.220534 11.088750 4.656948 12.588046 12.471326 48 H 9.671661 8.674380 4.626699 10.894543 10.001354 21 22 23 24 25 21 C 0.000000 22 C 6.830913 0.000000 23 C 4.712965 8.823591 0.000000 24 C 7.818122 2.537824 9.737700 0.000000 25 C 2.087147 7.641170 5.230766 7.970361 0.000000 26 C 8.919984 3.035044 11.051847 1.402920 9.145326 27 C 7.923269 3.766523 9.658372 1.403106 7.717664 28 C 9.957441 4.416211 12.139252 2.424540 9.969391 29 C 9.072180 4.950325 10.880101 2.424688 8.672993 30 C 10.029385 5.215543 12.065326 2.799977 9.757792 31 C 11.259708 6.621172 13.324541 4.229256 10.837042 32 H 4.794825 4.235885 4.841728 5.688578 5.922446 33 H 3.252364 3.764122 6.105016 4.580767 3.887727 34 H 2.648850 4.459148 5.152743 5.927739 4.131732 35 H 6.298034 4.864040 5.739792 4.855324 6.446912 36 H 5.964618 5.803991 4.337261 6.372020 6.411038 37 H 6.875160 4.702331 5.954266 5.378805 7.495197 38 H 3.676527 5.578218 5.086712 5.514812 3.138914 39 H 4.574335 7.202075 3.376877 7.304542 4.135085 40 H 4.612951 8.512978 2.163377 9.950796 5.907851 41 H 5.540605 9.384138 2.145529 9.744869 5.232630 42 H 1.080805 6.891301 4.799877 8.200864 3.147107 43 H 7.560208 1.081076 9.794800 2.946591 8.434242 44 H 3.132076 8.475684 5.778774 8.555196 1.081067 45 H 9.111698 2.745393 11.316580 2.163512 9.562237 46 H 7.258004 4.022660 8.734266 2.146587 6.942349 47 H 10.845754 5.084065 13.141089 3.409975 10.917005 48 H 9.366027 5.891499 11.014407 3.410213 8.734613 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812629 6.127967 8.077158 7.506248 8.384047 33 H 5.692826 4.836598 6.776279 6.072245 6.942377 34 H 6.976399 6.361795 8.189910 7.671525 8.499645 35 H 6.175513 4.653169 7.112681 5.833083 6.969414 36 H 7.656987 6.333589 8.709469 7.566454 8.673583 37 H 6.515653 5.584482 7.613285 6.829168 7.753764 38 H 6.857543 5.123418 7.696281 6.194127 7.411245 39 H 8.699359 6.870712 9.568417 7.934345 9.231990 40 H 11.136048 10.171205 12.359090 11.493718 12.526809 41 H 11.131784 9.360253 12.045738 10.422739 11.726783 42 H 9.237760 8.468653 10.358246 9.676413 10.560758 43 H 2.933860 4.309155 4.265563 5.311132 5.296182 44 H 9.732499 8.151779 10.447811 8.987456 10.109495 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151520 3.401148 47 H 2.150551 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254296 3.315313 0.000000 34 H 9.860543 2.586413 1.779276 0.000000 35 H 8.209489 3.061822 4.262397 4.716024 0.000000 36 H 9.948452 2.505693 4.735633 4.530748 1.776280 37 H 9.061026 2.487798 4.900106 4.856847 1.774644 38 H 8.572992 4.032778 2.551113 3.470921 3.471070 39 H 10.371389 4.285232 4.506256 4.628190 3.475860 40 H 13.875745 4.519556 6.127138 4.669931 6.483471 41 H 12.857395 5.783722 6.574140 6.173510 5.530229 42 H 11.839547 4.719927 3.649181 2.548089 6.703194 43 H 6.631091 5.175623 4.582826 5.225083 5.926548 44 H 11.093437 6.855922 4.776514 5.183204 7.044358 45 H 4.584413 6.847280 5.922247 7.009744 6.633289 46 H 4.601479 5.550365 4.326318 5.843808 3.811773 47 H 2.671109 8.960850 7.679315 9.041069 8.128096 48 H 2.673001 8.033467 6.550633 8.193943 6.060837 36 37 38 39 40 36 H 0.000000 37 H 1.775167 0.000000 38 H 3.968041 4.812840 0.000000 39 H 3.090797 4.641433 2.413451 0.000000 40 H 5.004399 6.210152 6.009137 4.953679 0.000000 41 H 4.483354 6.254674 4.749606 2.504938 4.301250 42 H 6.199532 7.012994 4.499667 5.237221 4.204081 43 H 6.850908 5.680136 6.555631 8.257519 9.355002 44 H 7.085539 8.241591 3.658947 4.495535 6.698026 45 H 7.966155 6.713283 7.401878 9.220411 11.195447 46 H 5.504478 4.984661 4.192086 5.839708 9.393571 47 H 9.695159 8.521320 8.735841 10.632250 13.276064 48 H 7.813707 7.251158 6.270344 7.896643 11.817907 41 42 43 44 45 41 H 0.000000 42 H 6.003678 0.000000 43 H 10.426754 7.554465 0.000000 44 H 5.441006 4.163721 9.271378 0.000000 45 H 11.588570 9.308037 2.291564 10.231708 0.000000 46 H 8.329005 7.866817 4.771080 7.348426 4.296628 47 H 13.103847 11.201882 4.726095 11.404314 2.462558 48 H 10.348268 10.060812 6.330366 8.927316 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864657 0.0631282 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3653389918 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3109950716 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1663. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3490 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 1332 231. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000160 -0.000000891 -0.000000629 2 9 0.000000232 -0.000000259 0.000000229 3 9 -0.000000260 0.000000901 0.000000899 4 8 -0.000000165 0.000000445 0.000000293 5 7 0.000000383 0.000000087 0.000000754 6 7 -0.000000120 -0.000000238 -0.000000427 7 7 0.000000067 0.000000359 0.000001203 8 7 0.000000292 0.000000317 0.000001889 9 7 -0.000000204 -0.000000140 -0.000001101 10 6 0.000000001 0.000000096 0.000000216 11 6 -0.000000067 -0.000000004 -0.000000157 12 6 0.000000288 -0.000000296 0.000000549 13 6 -0.000000077 0.000000329 0.000000292 14 6 -0.000000265 0.000000296 -0.000000614 15 6 0.000000198 -0.000000266 -0.000000522 16 6 0.000000132 0.000000103 0.000000527 17 6 -0.000000302 0.000000740 0.000000525 18 6 0.000000134 -0.000000488 -0.000001087 19 6 -0.000000008 0.000000288 0.000000681 20 6 -0.000000267 0.000000961 0.000000676 21 6 0.000000266 -0.000000352 0.000001299 22 6 0.000000277 -0.000000812 -0.000000691 23 6 -0.000000348 0.000000718 0.000000570 24 6 -0.000000021 -0.000000411 -0.000000862 25 6 0.000000379 -0.000000021 0.000001218 26 6 0.000000019 -0.000000746 -0.000000951 27 6 -0.000000113 -0.000000099 -0.000000608 28 6 0.000000232 -0.000000647 -0.000001059 29 6 -0.000000301 0.000000011 -0.000000736 30 6 -0.000000153 -0.000000272 -0.000001025 31 6 -0.000000045 -0.000000152 -0.000001030 32 1 0.000000051 -0.000000173 -0.000000373 33 1 0.000000193 -0.000000356 0.000000359 34 1 0.000000394 -0.000000438 0.000000395 35 1 -0.000000436 0.000000445 -0.000000572 36 1 -0.000000386 0.000000505 -0.000000464 37 1 -0.000000346 0.000000197 -0.000000931 38 1 -0.000000137 0.000000411 0.000000497 39 1 -0.000000449 0.000000904 0.000000485 40 1 0.000000039 0.000000129 0.000000637 41 1 -0.000000518 0.000001252 0.000000786 42 1 0.000000532 -0.000000400 0.000001188 43 1 0.000000533 -0.000001173 -0.000000695 44 1 0.000000116 0.000000591 0.000001703 45 1 0.000000310 -0.000001020 -0.000001076 46 1 -0.000000156 0.000000158 -0.000000434 47 1 0.000000230 -0.000000878 -0.000001227 48 1 -0.000000313 0.000000291 -0.000000597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001889 RMS 0.000000594 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 0.000000050 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= 2.27D-11 DEPred=-4.78D-12 R=-4.75D+00 Trust test=-4.75D+00 RLast= 4.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-2.93072018D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664423D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 -0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.799797D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664390 2.622769 2 9 0 -3.555854 -0.969132 1.768336 3 9 0 -6.961809 -0.892988 -1.449291 4 8 0 -0.770954 0.251598 -1.224661 5 7 0 -2.109165 1.983784 0.749147 6 7 0 1.548945 -1.080073 0.259549 7 7 0 -1.832922 2.689720 -0.368490 8 7 0 -3.694817 3.487534 0.625656 9 7 0 8.590534 0.979987 -1.725809 10 6 0 -1.492861 -0.226081 -0.115076 11 6 0 -0.877928 -1.596626 0.293742 12 6 0 -1.355130 0.789132 1.047531 13 6 0 -2.971501 -0.419448 -0.464914 14 6 0 -0.803466 -2.546278 -0.903096 15 6 0 0.481908 -1.425983 0.908979 16 6 0 -3.932428 -0.776908 0.480843 17 6 0 -3.422346 -0.231625 -1.772449 18 6 0 2.645811 -0.977206 1.082636 19 6 0 -5.275402 -0.941798 0.182405 20 6 0 -4.759809 -0.387372 -2.124197 21 6 0 -3.227287 2.461609 1.316814 22 6 0 2.399120 -1.256203 2.404361 23 6 0 -5.667102 -0.739847 -1.134734 24 6 0 3.931035 -0.573823 0.499592 25 6 0 -2.812050 3.580255 -0.395609 26 6 0 5.129829 -0.655464 1.223757 27 6 0 3.964128 -0.089739 -0.816946 28 6 0 6.329468 -0.255667 0.656731 29 6 0 5.158991 0.311279 -1.394565 30 6 0 6.349584 0.232041 -0.658458 31 6 0 7.584884 0.644214 -1.247515 32 1 0 -1.542632 -2.019848 1.054484 33 1 0 -0.300453 1.052197 1.158492 34 1 0 -1.726036 0.385127 1.988282 35 1 0 -0.126062 -2.143093 -1.657137 36 1 0 -1.792345 -2.676701 -1.350653 37 1 0 -0.432890 -3.524752 -0.586513 38 1 0 -0.969630 1.204766 -1.298562 39 1 0 -2.689631 0.037795 -2.525142 40 1 0 -5.988799 -1.215302 0.951088 41 1 0 -5.101274 -0.239683 -3.142959 42 1 0 -3.649760 2.040204 2.217965 43 1 0 3.081134 -1.233107 3.242842 44 1 0 -2.880765 4.322624 -1.178471 45 1 0 5.131364 -1.047008 2.236283 46 1 0 3.035149 -0.032118 -1.374381 47 1 0 7.254502 -0.322862 1.220366 48 1 0 5.179386 0.688077 -2.412243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443494 0.000000 3 F 8.753987 4.686091 0.000000 4 O 4.558924 4.266601 6.299780 0.000000 5 N 4.998836 3.442582 6.054512 2.947405 0.000000 6 N 2.562469 5.324257 8.682630 3.059111 4.796738 7 N 5.879785 4.574026 6.348970 2.793787 1.350469 8 N 7.090677 4.602924 5.845308 4.737503 2.188791 9 N 9.348452 12.788387 15.667159 9.403146 11.027990 10 C 3.819708 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367644 2.394352 3.813486 12 C 3.595585 2.907617 6.363843 2.406878 1.443882 13 C 4.992524 2.372978 4.137125 2.422793 2.827206 14 C 3.952138 4.147237 6.399757 2.816482 4.995620 15 C 1.750776 4.153399 7.826522 2.989374 4.285523 16 C 5.224042 1.355136 3.593890 3.736507 3.319291 17 C 6.226582 3.619240 3.615195 2.750174 3.604293 18 C 2.538183 6.239463 9.936001 4.302076 5.611459 19 C 6.539888 2.339395 2.347080 4.867657 4.348021 20 C 7.383137 4.115795 2.357955 4.138649 4.572133 21 C 5.877050 3.475890 5.731607 4.168552 1.341924 22 C 1.713894 5.995720 10.129638 5.049023 5.793262 23 C 7.492605 3.596909 1.341143 4.996331 4.860668 24 C 3.977812 7.603913 11.070415 5.075733 6.564118 25 C 7.021219 5.092428 6.191983 3.991661 2.086440 26 C 4.708228 8.708389 12.385852 6.452654 7.719709 27 C 4.964739 8.000446 10.973658 4.764844 6.605833 28 C 6.082118 9.973178 13.472177 7.362944 8.731220 29 C 6.284175 9.359056 12.180602 5.932679 7.760082 30 C 6.762409 10.268877 13.382238 7.143040 8.752164 31 C 8.187733 11.653939 14.629080 8.365088 9.987777 32 H 2.799489 2.380473 6.075047 3.308996 4.055029 33 H 3.259626 3.880118 7.413363 2.557684 2.075297 34 H 3.275450 2.287057 6.392481 3.354552 2.058628 35 H 4.394584 4.987537 6.952223 2.517432 5.172429 36 H 4.823997 3.969111 5.469436 3.103876 5.121490 37 H 3.893219 4.672196 7.092062 3.844781 5.910826 38 H 5.153868 4.562921 6.350552 0.976454 2.469519 39 H 6.420448 4.494241 4.502813 2.327721 3.852893 40 H 6.956525 2.578316 2.610068 5.840512 5.032543 41 H 8.336566 5.200119 2.599406 4.761606 5.389343 42 H 5.765101 3.044189 5.746482 4.830975 2.129329 43 H 2.451459 6.803930 11.090199 6.082887 6.595916 44 H 7.966710 6.094432 6.628038 4.585487 3.127499 45 H 4.442547 8.700160 12.643260 6.964328 7.988900 46 H 4.885519 7.361792 10.034236 3.819598 5.919223 47 H 6.788877 10.843512 14.476036 8.409287 9.655098 48 H 7.107345 9.824866 12.281517 6.083371 8.049609 6 7 8 9 10 6 N 0.000000 7 N 5.103214 0.000000 8 N 6.963771 2.256432 0.000000 9 N 7.600623 10.649598 12.757234 0.000000 10 C 3.181545 2.946482 4.380437 10.282213 0.000000 11 C 2.481472 4.441095 5.821831 10.018447 1.556813 12 C 3.542385 2.417774 3.596316 10.326862 1.549607 13 C 4.625548 3.312489 4.120320 11.714475 1.531715 14 C 3.005883 5.362952 6.863227 10.067702 2.545497 15 C 1.296140 4.891765 6.455071 8.858929 2.527481 16 C 5.494208 4.140869 4.273511 12.836688 2.570995 17 C 5.437151 3.609934 4.433655 12.073916 2.543586 18 C 1.375198 5.967508 7.768288 6.859861 4.373477 19 C 6.826183 5.034091 4.723738 14.127941 3.861135 20 C 6.779561 4.595396 4.869373 13.426095 3.838689 21 C 6.039347 2.199213 1.322424 12.292830 3.504600 22 C 2.313879 6.416322 7.924828 7.771258 4.749340 23 C 7.357385 5.200961 4.985943 14.373148 4.327580 24 C 2.447093 6.680380 8.640841 5.392371 5.469679 25 C 6.416087 1.323813 1.353091 11.770716 4.038212 26 C 3.732656 7.887040 9.767115 4.832299 6.770293 27 C 2.823600 6.444555 8.575396 4.834664 5.503630 28 C 4.867320 8.737905 10.700411 3.509381 7.860368 29 C 4.207659 7.456317 9.620801 3.511748 6.795071 30 C 5.060684 8.548548 10.636595 2.592396 7.874584 31 C 6.455771 9.677388 11.782397 1.163117 9.189412 32 H 3.327603 4.928402 5.928495 10.927492 2.141949 33 H 2.962253 2.713230 4.211471 9.347409 2.162824 34 H 3.982566 3.298021 3.918900 10.980890 2.202739 35 H 2.758504 5.284890 7.046355 9.259448 2.814432 36 H 4.038092 5.455709 6.747073 11.014367 2.760775 37 H 3.258826 6.373954 7.828262 10.149525 3.496716 38 H 3.740510 1.953303 4.042312 9.572345 1.929180 39 H 5.193232 3.523890 4.778978 11.347633 2.703759 40 H 7.570607 5.853357 5.242607 14.984726 4.725327 41 H 7.517228 5.192418 5.483861 13.818882 4.710510 42 H 6.371660 3.226844 2.152265 12.903574 3.902735 43 H 3.357239 7.251085 8.663003 7.742013 5.762911 44 H 7.132977 2.102480 2.148239 11.960915 4.873172 45 H 4.091735 8.321613 10.052743 5.636731 7.076946 46 H 2.444738 5.667304 7.853696 5.657752 4.703865 47 H 5.835231 9.704710 11.608634 3.487455 8.849245 48 H 4.841997 7.573372 9.788629 3.491752 7.115584 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068515 0.000000 15 C 1.502261 2.881083 3.850548 2.488144 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482293 17 C 3.550554 3.642473 1.395775 3.601656 4.884643 18 C 3.663710 4.373638 5.853221 4.278157 2.216762 19 C 4.447356 4.371852 2.449455 4.873488 5.823140 20 C 4.730510 4.799568 2.439733 4.669541 6.144466 21 C 4.799525 2.524810 3.397127 5.990146 5.388676 22 C 3.912754 4.485396 6.146256 4.781226 2.437354 23 C 5.070583 5.068842 2.795994 5.193439 6.515970 24 C 4.920836 5.486477 6.971306 5.317294 3.576347 25 C 5.569212 3.463472 4.003480 6.467330 6.133068 26 C 6.151736 6.646248 8.278819 6.580476 4.721859 27 C 5.191324 5.704664 6.952379 5.363950 4.109772 28 C 7.340060 7.765139 9.369788 7.652366 5.968855 29 C 6.552471 6.973232 8.216028 6.630088 5.495408 30 C 7.515826 7.910965 9.345829 7.677566 6.295675 31 C 8.889096 9.231040 10.638660 8.981218 7.706391 32 H 1.095297 2.815239 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610693 34 H 2.741915 1.088946 2.866477 4.219519 3.052872 35 H 2.160986 4.174181 3.533960 1.090877 2.732916 36 H 2.169506 4.237268 2.696318 1.093251 3.441287 37 H 2.165775 4.704277 4.012760 1.093144 2.734628 38 H 3.223607 2.413610 2.709341 3.775492 3.728409 39 H 3.728232 3.887080 2.129099 3.586933 4.898417 40 H 5.167060 5.049548 3.426738 5.665437 6.474272 41 H 5.611494 5.714215 3.426394 5.367357 6.999816 42 H 4.961070 2.863638 3.702399 6.235241 5.549646 43 H 4.950101 5.346894 7.144500 5.831238 3.498585 44 H 6.419991 4.446146 4.796315 7.181422 6.979362 45 H 6.339332 6.845374 8.564269 6.879369 4.850031 46 H 4.532382 5.080813 6.087446 4.612816 3.698058 47 H 8.283570 8.682867 10.364392 8.624588 6.868906 48 H 7.016642 7.394603 8.453144 6.966569 6.129116 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608744 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091655 2.427681 0.000000 21 C 3.418196 4.103061 6.809814 4.130961 4.722909 22 C 6.634617 7.237746 1.373191 7.995888 8.515455 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866107 7.703991 1.467808 9.219246 9.080188 25 C 4.583479 4.098607 7.262500 5.181811 4.745929 26 C 9.093468 9.071746 2.508741 10.461130 10.444405 27 C 8.031939 7.449370 2.476685 9.332396 8.826356 28 C 10.276630 10.049844 3.777743 11.634808 11.433414 29 C 9.346401 8.606793 3.756700 10.627022 9.970109 30 C 10.394024 9.846145 4.267507 11.714318 11.222775 31 C 11.732658 11.054490 5.696758 13.036375 12.418703 32 H 2.754104 3.837006 4.316358 3.981996 4.808246 33 H 4.122629 4.470439 3.578366 5.447832 5.721386 34 H 2.913908 4.171444 4.667890 4.197609 5.168464 35 H 4.574478 3.812151 4.068037 5.598458 4.977180 36 H 3.397579 2.968705 5.339138 4.182325 3.826910 37 H 4.575660 4.603039 4.330641 5.541914 5.561461 38 H 3.983903 2.881598 4.847939 5.033952 4.193094 39 H 3.353242 1.084438 6.520217 3.869964 2.151083 40 H 2.154526 3.869361 8.638893 1.083796 3.413687 41 H 3.845355 2.167294 8.855332 3.403135 1.084567 42 H 3.321688 4.597426 7.073044 3.959615 5.097029 43 H 7.551609 8.273533 2.218441 8.904091 9.539432 44 H 5.464846 4.624641 7.983974 5.941414 5.158417 45 H 9.236170 9.481599 2.741121 10.608028 10.829783 46 H 7.248703 6.472828 2.661148 8.503902 7.838992 47 H 11.220537 11.088749 4.656949 12.588048 12.471324 48 H 9.671674 8.674386 4.626699 10.894552 10.001357 21 22 23 24 25 21 C 0.000000 22 C 6.830911 0.000000 23 C 4.712972 8.823591 0.000000 24 C 7.818138 2.537824 9.737701 0.000000 25 C 2.087147 7.641168 5.230765 7.970379 0.000000 26 C 8.919988 3.035043 11.051847 1.402920 9.145332 27 C 7.923305 3.766524 9.658376 1.403105 7.717705 28 C 9.957453 4.416211 12.139253 2.424540 9.969407 29 C 9.072220 4.950326 10.880105 2.424688 8.673040 30 C 10.029413 5.215544 12.065328 2.799978 9.757826 31 C 11.259741 6.621173 13.324544 4.229256 10.837081 32 H 4.794824 4.235886 4.841729 5.688578 5.922444 33 H 3.252364 3.764119 6.105017 4.580784 3.887728 34 H 2.648849 4.459148 5.152746 5.927752 4.131731 35 H 6.298037 4.864040 5.739786 4.855319 6.446914 36 H 5.964618 5.803992 4.337254 6.372015 6.411038 37 H 6.875161 4.702333 5.954261 5.378797 7.495197 38 H 3.676529 5.578215 5.086709 5.514821 3.138914 39 H 4.574339 7.202071 3.376877 7.304541 4.135084 40 H 4.612957 8.512982 2.163377 9.950801 5.907850 41 H 5.540612 9.384134 2.145529 9.744867 5.232629 42 H 1.080805 6.891299 4.799889 8.200878 3.147107 43 H 7.560204 1.081076 9.794800 2.946592 8.434239 44 H 3.132077 8.475682 5.778771 8.555215 1.081067 45 H 9.111688 2.745390 11.316579 2.163512 9.562230 46 H 7.258052 4.022662 8.734271 2.146586 6.942404 47 H 10.845759 5.084064 13.141090 3.409975 10.917013 48 H 9.366079 5.891500 11.014413 3.410213 8.734675 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812630 6.127966 8.077158 7.506247 8.384047 33 H 5.692831 4.836633 6.776291 6.072281 6.942402 34 H 6.976404 6.361821 8.189920 7.671553 8.499665 35 H 6.175514 4.653154 7.112680 5.833067 6.969405 36 H 7.656988 6.333577 8.709468 7.566441 8.673576 37 H 6.515654 5.584460 7.613282 6.829145 7.753750 38 H 6.857546 5.123442 7.696289 6.194153 7.411262 39 H 8.699357 6.870714 9.568416 7.934347 9.231990 40 H 11.136052 10.171213 12.359095 11.493727 12.526816 41 H 11.131781 9.360253 12.045736 10.422738 11.726781 42 H 9.237763 8.468685 10.358256 9.676449 10.560783 43 H 2.933859 4.309158 4.265563 5.311136 5.296184 44 H 9.732506 8.151822 10.447828 8.987506 10.109531 45 H 1.085595 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254323 3.315311 0.000000 34 H 9.860565 2.586411 1.779276 0.000000 35 H 8.209480 3.061822 4.262400 4.716026 0.000000 36 H 9.948444 2.505693 4.735633 4.530748 1.776280 37 H 9.061011 2.487797 4.900107 4.856847 1.774644 38 H 8.573011 4.032777 2.551115 3.470923 3.471073 39 H 10.371390 4.285234 4.506256 4.628191 3.475859 40 H 13.875753 4.519556 6.127140 4.669934 6.483465 41 H 12.857394 5.783723 6.574140 6.173512 5.530223 42 H 11.839576 4.719926 3.649178 2.548087 6.703197 43 H 6.631094 5.175623 4.582822 5.225082 5.926548 44 H 11.093479 6.855920 4.776515 5.183204 7.044360 45 H 4.584413 6.847282 5.922240 7.009740 6.633298 46 H 4.601479 5.550363 4.326364 5.843841 3.811747 47 H 2.671109 8.960850 7.679320 9.041074 8.128099 48 H 2.673002 8.033466 6.550676 8.193977 6.060815 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968042 4.812842 0.000000 39 H 3.090799 4.641433 2.413447 0.000000 40 H 5.004390 6.210145 6.009136 4.953679 0.000000 41 H 4.483350 6.254670 4.749602 2.504937 4.301250 42 H 6.199533 7.012994 4.499669 5.237228 4.204093 43 H 6.850909 5.680138 6.555628 8.257515 9.355006 44 H 7.085538 8.241591 3.658947 4.495533 6.698023 45 H 7.966162 6.713294 7.401873 9.220408 11.195448 46 H 5.504460 4.984629 4.192121 5.839713 9.393581 47 H 9.695160 8.521322 8.735845 10.632248 13.276068 48 H 7.813688 7.251128 6.270378 7.896647 11.817918 41 42 43 44 45 41 H 0.000000 42 H 6.003689 0.000000 43 H 10.426751 7.554460 0.000000 44 H 5.441003 4.163721 9.271375 0.000000 45 H 11.588567 9.308026 2.291558 10.231700 0.000000 46 H 8.329005 7.866860 4.771083 7.348482 4.296628 47 H 13.103844 11.201885 4.726093 11.404323 2.462558 48 H 10.348267 10.060859 6.330370 8.927382 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864659 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3648070162 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3104631122 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3111. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3427 3133. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3111. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2485 984. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000335 -0.000000728 -0.000000562 2 9 0.000000206 -0.000000272 0.000000317 3 9 -0.000000331 0.000000897 0.000000872 4 8 -0.000000192 0.000000357 0.000000155 5 7 0.000000121 -0.000000098 0.000000957 6 7 -0.000000015 -0.000000194 -0.000000493 7 7 0.000000118 0.000000117 0.000000935 8 7 0.000000228 -0.000000168 0.000001512 9 7 -0.000000283 -0.000000146 -0.000001043 10 6 -0.000000065 0.000000140 0.000000264 11 6 -0.000000018 -0.000000018 -0.000000382 12 6 0.000000272 -0.000000257 0.000000399 13 6 -0.000000097 0.000000362 0.000000342 14 6 -0.000000361 0.000000300 -0.000000586 15 6 0.000000070 -0.000000368 -0.000000511 16 6 0.000000051 0.000000139 0.000000490 17 6 -0.000000291 0.000000744 0.000000483 18 6 0.000000099 -0.000000474 -0.000000603 19 6 -0.000000112 0.000000315 0.000000523 20 6 -0.000000401 0.000000924 0.000000679 21 6 0.000000536 -0.000000031 0.000001313 22 6 0.000000383 -0.000000968 -0.000000722 23 6 -0.000000113 0.000000731 0.000000796 24 6 0.000000080 -0.000000449 -0.000000732 25 6 0.000000389 0.000000472 0.000001691 26 6 0.000000162 -0.000000745 -0.000001033 27 6 -0.000000174 -0.000000054 -0.000000612 28 6 -0.000000001 -0.000000712 -0.000000954 29 6 -0.000000259 0.000000024 -0.000000771 30 6 -0.000000143 -0.000000288 -0.000000885 31 6 0.000000144 -0.000000107 -0.000001187 32 1 0.000000025 -0.000000234 -0.000000283 33 1 0.000000302 -0.000000293 0.000000378 34 1 0.000000324 -0.000000473 0.000000393 35 1 -0.000000396 0.000000490 -0.000000579 36 1 -0.000000405 0.000000497 -0.000000469 37 1 -0.000000325 0.000000181 -0.000000936 38 1 -0.000000081 0.000000472 0.000000531 39 1 -0.000000368 0.000000903 0.000000459 40 1 0.000000108 0.000000143 0.000000648 41 1 -0.000000514 0.000001259 0.000000768 42 1 0.000000497 -0.000000366 0.000001180 43 1 0.000000425 -0.000001158 -0.000000903 44 1 0.000000102 0.000000520 0.000001733 45 1 0.000000309 -0.000001038 -0.000001139 46 1 -0.000000232 0.000000184 -0.000000517 47 1 0.000000216 -0.000000890 -0.000001248 48 1 -0.000000322 0.000000357 -0.000000671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001733 RMS 0.000000592 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 0.000000040 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= 2.09D-11 DEPred=-5.80D-12 R=-3.61D+00 Trust test=-3.61D+00 RLast= 4.50D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-3.00791479D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664422D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002333 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 -0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 -0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 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0.00000 0.00000 0.00000 -0.00688 D85 0.00364 -0.00000 0.00000 -0.00000 -0.00000 0.00364 D86 -3.12485 0.00000 0.00000 0.00000 0.00000 -3.12485 D87 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12881 D88 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D89 -2.95862 0.00000 0.00000 0.00003 0.00003 -2.95859 D90 0.18578 0.00000 0.00000 0.00003 0.00003 0.18581 D91 0.19999 0.00000 0.00000 0.00003 0.00003 0.20002 D92 -2.93880 0.00000 0.00000 0.00003 0.00003 -2.93877 D93 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D94 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D95 -0.00239 -0.00000 0.00000 0.00000 0.00000 -0.00239 D96 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D98 -0.00291 -0.00000 0.00000 -0.00000 -0.00000 -0.00291 D99 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D100 3.13945 -0.00000 0.00000 0.00000 0.00000 3.13945 D101 -3.12983 0.00000 0.00000 0.00000 0.00000 -3.12983 D102 0.02595 0.00000 0.00000 0.00000 0.00000 0.02596 D103 0.00896 0.00000 0.00000 0.00000 0.00000 0.00896 D104 -3.11844 0.00000 0.00000 0.00000 0.00000 -3.11844 D105 3.13140 -0.00000 0.00000 -0.00000 -0.00000 3.13140 D106 -0.00692 -0.00000 0.00000 -0.00000 -0.00000 -0.00692 D107 -0.00746 -0.00000 0.00000 -0.00000 -0.00000 -0.00746 D108 3.13740 0.00000 0.00000 -0.00000 -0.00000 3.13740 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13922 D111 3.12324 -0.00000 0.00000 -0.00000 -0.00000 3.12324 D112 -0.01164 -0.00000 0.00000 -0.00000 -0.00000 -0.01164 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13818 D115 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00008 D117 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D118 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D119 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D120 -0.00560 -0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 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 0.000023 0.000004 NO Predicted change in Energy=-9.009668D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664398 2.622771 2 9 0 -3.555851 -0.969125 1.768342 3 9 0 -6.961816 -0.892980 -1.449275 4 8 0 -0.770955 0.251580 -1.224671 5 7 0 -2.109154 1.983783 0.749130 6 7 0 1.548942 -1.080079 0.259551 7 7 0 -1.832908 2.689711 -0.368510 8 7 0 -3.694797 3.487542 0.625634 9 7 0 8.590524 0.980022 -1.725796 10 6 0 -1.492860 -0.226090 -0.115080 11 6 0 -0.877930 -1.596634 0.293745 12 6 0 -1.355124 0.789129 1.047520 13 6 0 -2.971502 -0.419453 -0.464913 14 6 0 -0.803471 -2.546291 -0.903090 15 6 0 0.481906 -1.425990 0.908981 16 6 0 -3.932427 -0.776904 0.480849 17 6 0 -3.422350 -0.231635 -1.772447 18 6 0 2.645808 -0.977212 1.082637 19 6 0 -5.275403 -0.941790 0.182416 20 6 0 -4.759815 -0.387376 -2.124190 21 6 0 -3.227272 2.461618 1.316798 22 6 0 2.399119 -1.256212 2.404362 23 6 0 -5.667107 -0.739843 -1.134722 24 6 0 3.931031 -0.573823 0.499595 25 6 0 -2.812030 3.580254 -0.395631 26 6 0 5.129830 -0.655496 1.223747 27 6 0 3.964117 -0.089699 -0.816929 28 6 0 6.329467 -0.255691 0.656724 29 6 0 5.158979 0.311327 -1.394546 30 6 0 6.349577 0.232058 -0.658450 31 6 0 7.584875 0.644241 -1.247504 32 1 0 -1.542634 -2.019851 1.054489 33 1 0 -0.300445 1.052191 1.158479 34 1 0 -1.726032 0.385131 1.988274 35 1 0 -0.126066 -2.143111 -1.657133 36 1 0 -1.792350 -2.676714 -1.350645 37 1 0 -0.432897 -3.524765 -0.586503 38 1 0 -0.969624 1.204750 -1.298574 39 1 0 -2.689636 0.037779 -2.525144 40 1 0 -5.988798 -1.215287 0.951103 41 1 0 -5.101283 -0.239691 -3.142952 42 1 0 -3.649747 2.040220 2.217951 43 1 0 3.081134 -1.233113 3.242842 44 1 0 -2.880742 4.322619 -1.178497 45 1 0 5.131370 -1.047074 2.236260 46 1 0 3.035134 -0.032056 -1.374356 47 1 0 7.254506 -0.322911 1.220349 48 1 0 5.179368 0.688156 -2.412212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443492 0.000000 3 F 8.753987 4.686091 0.000000 4 O 4.558929 4.266602 6.299780 0.000000 5 N 4.998841 3.442584 6.054509 2.947405 0.000000 6 N 2.562469 5.324253 8.682632 3.059110 4.796728 7 N 5.879790 4.574030 6.348970 2.793786 1.350469 8 N 7.090682 4.602930 5.845308 4.737502 2.188791 9 N 9.348451 12.788377 15.667159 9.403139 11.027960 10 C 3.819711 2.890555 5.668712 1.407305 2.451574 11 C 2.841767 3.120811 6.367646 2.394353 3.813486 12 C 3.595590 2.907617 6.363841 2.406879 1.443882 13 C 4.992525 2.372978 4.137125 2.422793 2.827205 14 C 3.952137 4.147239 6.399763 2.816480 4.995620 15 C 1.750776 4.153397 7.826523 2.989376 4.285522 16 C 5.224041 1.355136 3.593891 3.736507 3.319291 17 C 6.226584 3.619240 3.615195 2.750173 3.604291 18 C 2.538183 6.239458 9.936001 4.302078 5.611451 19 C 6.539887 2.339395 2.347080 4.867657 4.348020 20 C 7.383138 4.115795 2.357955 4.138648 4.572130 21 C 5.877055 3.475896 5.731606 4.168552 1.341924 22 C 1.713894 5.995716 10.129638 5.049028 5.793263 23 C 7.492604 3.596909 1.341144 4.996330 4.860665 24 C 3.977811 7.603906 11.070414 5.075732 6.564104 25 C 7.021223 5.092435 6.191988 3.991662 2.086440 26 C 4.708228 8.708387 12.385853 6.452658 7.719712 27 C 4.964738 8.000433 10.973656 4.764833 6.605793 28 C 6.082118 9.973174 13.472178 7.362945 8.731215 29 C 6.284173 9.359042 12.180600 5.932667 7.760040 30 C 6.762408 10.268868 13.382238 7.143035 8.752140 31 C 8.187732 11.653929 14.629080 8.365082 9.987749 32 H 2.799488 2.380473 6.075047 3.308997 4.055031 33 H 3.259632 3.880118 7.413362 2.557687 2.075297 34 H 3.275455 2.287054 6.392476 3.354552 2.058627 35 H 4.394584 4.987539 6.952230 2.517429 5.172426 36 H 4.823996 3.969115 5.469443 3.103873 5.121490 37 H 3.893216 4.672198 7.092070 3.844779 5.910826 38 H 5.153871 4.562924 6.350555 0.976455 2.469517 39 H 6.420451 4.494241 4.502813 2.327720 3.852890 40 H 6.956522 2.578315 2.610069 5.840512 5.032542 41 H 8.336568 5.200119 2.599406 4.761606 5.389339 42 H 5.765107 3.044195 5.746478 4.830975 2.129330 43 H 2.451460 6.803926 11.090198 6.082892 6.595916 44 H 7.966715 6.094439 6.628044 4.585487 3.127499 45 H 4.442548 8.700162 12.643261 6.964336 7.988919 46 H 4.885517 7.361775 10.034232 3.819577 5.919164 47 H 6.788877 10.843510 14.476038 8.409292 9.655103 48 H 7.107343 9.824849 12.281514 6.083354 8.049552 6 7 8 9 10 6 N 0.000000 7 N 5.103204 0.000000 8 N 6.963761 2.256432 0.000000 9 N 7.600624 10.649563 12.757193 0.000000 10 C 3.181542 2.946482 4.380438 10.282205 0.000000 11 C 2.481472 4.441094 5.821832 10.018449 1.556813 12 C 3.542377 2.417774 3.596316 10.326840 1.549606 13 C 4.625547 3.312490 4.120322 11.714469 1.531716 14 C 3.005887 5.362951 6.863228 10.067714 2.545497 15 C 1.296140 4.891763 6.455070 8.858929 2.527481 16 C 5.494205 4.140871 4.273515 12.836681 2.570995 17 C 5.437152 3.609934 4.433655 12.073915 2.543586 18 C 1.375197 5.967500 7.768279 6.859861 4.373476 19 C 6.826182 5.034093 4.723741 14.127936 3.861135 20 C 6.779563 4.595396 4.869372 13.426096 3.838689 21 C 6.039338 2.199213 1.322424 12.292795 3.504602 22 C 2.313879 6.416322 7.924828 7.771257 4.749342 23 C 7.357385 5.200961 4.985944 14.373146 4.327580 24 C 2.447093 6.680364 8.640823 5.392371 5.469675 25 C 6.416077 1.323813 1.353091 11.770674 4.038214 26 C 3.732654 7.887042 9.767116 4.832300 6.770294 27 C 2.823603 6.444510 8.575349 4.834664 5.503617 28 C 4.867318 8.737899 10.700403 3.509382 7.860367 29 C 4.207661 7.456269 9.620749 3.511749 6.795058 30 C 5.060684 8.548519 10.636564 2.592397 7.874577 31 C 6.455772 9.677357 11.782360 1.163116 9.189404 32 H 3.327603 4.928404 5.928499 10.927493 2.141950 33 H 2.962243 2.713229 4.211470 9.347384 2.162824 34 H 3.982559 3.298021 3.918900 10.980871 2.202738 35 H 2.758508 5.284887 7.046354 9.259461 2.814431 36 H 4.038095 5.455709 6.747076 11.014378 2.760775 37 H 3.258832 6.373953 7.828264 10.149542 3.496716 38 H 3.740504 1.953302 4.042312 9.572327 1.929180 39 H 5.193234 3.523889 4.778976 11.347634 2.703758 40 H 7.570604 5.853359 5.242611 14.984719 4.725327 41 H 7.517231 5.192417 5.483859 13.818885 4.710510 42 H 6.371653 3.226844 2.152265 12.903541 3.902737 43 H 3.357239 7.251085 8.663002 7.742009 5.762913 44 H 7.132968 2.102480 2.148238 11.960871 4.873174 45 H 4.091730 8.321632 10.052764 5.636732 7.076951 46 H 2.444744 5.667237 7.853630 5.657752 4.703845 47 H 5.835229 9.704714 11.608638 3.487456 8.849246 48 H 4.842000 7.573306 9.788558 3.491753 7.115567 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529643 3.903105 3.068517 0.000000 15 C 1.502261 2.881081 3.850548 2.488145 0.000000 16 C 3.168109 3.068561 1.394853 3.851803 4.482292 17 C 3.550556 3.642472 1.395775 3.601659 4.884645 18 C 3.663709 4.373632 5.853219 4.278159 2.216762 19 C 4.447357 4.371851 2.449456 4.873492 5.823140 20 C 4.730512 4.799566 2.439733 4.669546 6.144468 21 C 4.799526 2.524810 3.397128 5.990148 5.388674 22 C 3.912754 4.485397 6.146257 4.781226 2.437355 23 C 5.070584 5.068839 2.795994 5.193444 6.515971 24 C 4.920836 5.486465 6.971303 5.317299 3.576346 25 C 5.569214 3.463472 4.003484 6.467332 6.133066 26 C 6.151733 6.646249 8.278820 6.580471 4.721858 27 C 5.191326 5.704633 6.952371 5.363969 4.109773 28 C 7.340058 7.765135 9.369787 7.652364 5.968853 29 C 6.552473 6.973200 8.216019 6.630107 5.495409 30 C 7.515826 7.910946 9.345824 7.677575 6.295675 31 C 8.889097 9.231019 10.638656 8.981229 7.706391 32 H 1.095297 2.815241 2.628976 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610691 34 H 2.741915 1.088946 2.866474 4.219519 3.052871 35 H 2.160986 4.174178 3.533962 1.090877 2.732916 36 H 2.169506 4.237268 2.696321 1.093251 3.441287 37 H 2.165775 4.704277 4.012763 1.093144 2.734629 38 H 3.223606 2.413609 2.709344 3.775490 3.728408 39 H 3.728233 3.887079 2.129099 3.586935 4.898419 40 H 5.167061 5.049546 3.426737 5.665441 6.474271 41 H 5.611496 5.714213 3.426394 5.367362 6.999818 42 H 4.961073 2.863639 3.702400 6.235244 5.549646 43 H 4.950102 5.346895 7.144500 5.831238 3.498585 44 H 6.419993 4.446146 4.796320 7.181423 6.979360 45 H 6.339327 6.845389 8.564272 6.879353 4.850027 46 H 4.532387 5.080767 6.087433 4.612847 3.698061 47 H 8.283567 8.682870 10.364394 8.624581 6.868905 48 H 7.016646 7.394561 8.453133 6.966596 6.129118 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608741 6.747588 0.000000 19 C 1.385581 2.785609 7.972280 0.000000 20 C 2.760894 1.391686 8.091657 2.427681 0.000000 21 C 3.418199 4.103060 6.809806 4.130962 4.722908 22 C 6.634615 7.237749 1.373191 7.995887 8.515457 23 C 2.370772 2.388284 8.606834 1.388908 1.387969 24 C 7.866103 7.703992 1.467808 9.219243 9.080188 25 C 4.583485 4.098611 7.262491 5.181817 4.745933 26 C 9.093467 9.071749 2.508740 10.461129 10.444408 27 C 8.031929 7.449366 2.476685 9.332389 8.826355 28 C 10.276628 10.049846 3.777742 11.634807 11.433416 29 C 9.346391 8.606790 3.756700 10.627015 9.970107 30 C 10.394018 9.846144 4.267507 11.714313 11.222775 31 C 11.732652 11.054490 5.696758 13.036370 12.418704 32 H 2.754104 3.837006 4.316357 3.981996 4.808246 33 H 4.122628 4.470439 3.578357 5.447831 5.721386 34 H 2.913904 4.171441 4.667884 4.197604 5.168459 35 H 4.574481 3.812155 4.068040 5.598463 4.977185 36 H 3.397584 2.968709 5.339141 4.182332 3.826916 37 H 4.575663 4.603043 4.330645 5.541919 5.561467 38 H 3.983906 2.881601 4.847935 5.033955 4.193097 39 H 3.353242 1.084438 6.520219 3.869965 2.151084 40 H 2.154525 3.869361 8.638890 1.083796 3.413688 41 H 3.845355 2.167294 8.855335 3.403135 1.084567 42 H 3.321689 4.597424 7.073037 3.959614 5.097025 43 H 7.551607 8.273536 2.218440 8.904089 9.539434 44 H 5.464852 4.624646 7.983965 5.941421 5.158422 45 H 9.236172 9.481603 2.741120 10.608029 10.829786 46 H 7.248689 6.472821 2.661148 8.503893 7.838988 47 H 11.220537 11.088752 4.656948 12.588048 12.471328 48 H 9.671661 8.674380 4.626699 10.894543 10.001354 21 22 23 24 25 21 C 0.000000 22 C 6.830911 0.000000 23 C 4.712971 8.823591 0.000000 24 C 7.818122 2.537824 9.737700 0.000000 25 C 2.087147 7.641168 5.230770 7.970361 0.000000 26 C 8.919990 3.035044 11.051848 1.402920 9.145332 27 C 7.923262 3.766522 9.658372 1.403105 7.717656 28 C 9.957446 4.416211 12.139253 2.424540 9.969398 29 C 9.072174 4.950324 10.880101 2.424688 8.672987 30 C 10.029385 5.215542 12.065327 2.799977 9.757793 31 C 11.259708 6.621172 13.324543 4.229256 10.837043 32 H 4.794828 4.235885 4.841729 5.688578 5.922448 33 H 3.252362 3.764120 6.105015 4.580769 3.887726 34 H 2.648849 4.459149 5.152741 5.927742 4.131731 35 H 6.298037 4.864041 5.739791 4.855325 6.446913 36 H 5.964622 5.803992 4.337261 6.372020 6.411041 37 H 6.875164 4.702332 5.954267 5.378804 7.495199 38 H 3.676529 5.578216 5.086712 5.514812 3.138915 39 H 4.574338 7.202075 3.376877 7.304542 4.135086 40 H 4.612959 8.512978 2.163377 9.950797 5.907856 41 H 5.540610 9.384138 2.145529 9.744870 5.232631 42 H 1.080805 6.891299 4.799886 8.200864 3.147107 43 H 7.560203 1.081076 9.794800 2.946590 8.434238 44 H 3.132076 8.475681 5.778777 8.555197 1.081067 45 H 9.111708 2.745394 11.316581 2.163512 9.562249 46 H 7.257992 4.022659 8.734265 2.146587 6.942335 47 H 10.845763 5.084065 13.141091 3.409975 10.917016 48 H 9.366017 5.891497 11.014408 3.410213 8.734602 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718017 3.719402 2.451940 2.453044 1.429280 32 H 6.812627 6.127969 8.077157 7.506249 8.384047 33 H 5.692833 4.836595 6.776287 6.072243 6.942380 34 H 6.976406 6.361794 8.189917 7.671524 8.499649 35 H 6.175509 4.653175 7.112679 5.833088 6.969415 36 H 7.656983 6.333594 8.709466 7.566458 8.673584 37 H 6.515646 5.584488 7.613280 6.829173 7.753763 38 H 6.857547 5.123415 7.696285 6.194125 7.411247 39 H 8.699360 6.870712 9.568419 7.934346 9.231991 40 H 11.136049 10.171205 12.359092 11.493718 12.526810 41 H 11.131784 9.360254 12.045739 10.422740 11.726784 42 H 9.237765 8.468647 10.358251 9.676407 10.560758 43 H 2.933861 4.309152 4.265563 5.311130 5.296180 44 H 9.732506 8.151772 10.447819 8.987450 10.109496 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254300 3.315312 0.000000 34 H 9.860547 2.586412 1.779276 0.000000 35 H 8.209491 3.061821 4.262398 4.716024 0.000000 36 H 9.948454 2.505693 4.735633 4.530748 1.776280 37 H 9.061027 2.487798 4.900106 4.856847 1.774644 38 H 8.572994 4.032778 2.551114 3.470921 3.471070 39 H 10.371391 4.285234 4.506256 4.628188 3.475862 40 H 13.875746 4.519556 6.127138 4.669929 6.483470 41 H 12.857397 5.783723 6.574139 6.173508 5.530230 42 H 11.839547 4.719931 3.649178 2.548088 6.703198 43 H 6.631090 5.175624 4.582823 5.225084 5.926549 44 H 11.093438 6.855924 4.776514 5.183204 7.044359 45 H 4.584414 6.847277 5.922258 7.009755 6.633282 46 H 4.601480 5.550368 4.326308 5.843802 3.811785 47 H 2.671110 8.960848 7.679325 9.041078 8.128092 48 H 2.673002 8.033470 6.550627 8.193940 6.060845 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968042 4.812841 0.000000 39 H 3.090800 4.641435 2.413450 0.000000 40 H 5.004397 6.210150 6.009138 4.953679 0.000000 41 H 4.483356 6.254675 4.749605 2.504938 4.301251 42 H 6.199538 7.012999 4.499669 5.237226 4.204092 43 H 6.850909 5.680138 6.555629 8.257519 9.355002 44 H 7.085542 8.241592 3.658948 4.495535 6.698031 45 H 7.966148 6.713271 7.401883 9.220412 11.195448 46 H 5.504488 4.984674 4.192078 5.839708 9.393570 47 H 9.695154 8.521312 8.735847 10.632252 13.276066 48 H 7.813714 7.251168 6.270339 7.896643 11.817907 41 42 43 44 45 41 H 0.000000 42 H 6.003685 0.000000 43 H 10.426754 7.554460 0.000000 44 H 5.441008 4.163721 9.271373 0.000000 45 H 11.588570 9.308046 2.291568 10.231720 0.000000 46 H 8.329005 7.866806 4.771077 7.348411 4.296628 47 H 13.103848 11.201889 4.726095 11.404326 2.462559 48 H 10.348268 10.060803 6.330363 8.927304 4.962018 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303947 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864657 0.0631282 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3651713426 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3108274371 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 1.60D-15 for 1513 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2931. Iteration 1 A^-1*A deviation from orthogonality is 3.90D-15 for 809 242. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000296 -0.000000969 -0.000000618 2 9 0.000000241 -0.000000266 0.000000294 3 9 -0.000000212 0.000000908 0.000000912 4 8 -0.000000158 0.000000459 0.000000283 5 7 0.000000470 -0.000000086 0.000000936 6 7 -0.000000030 -0.000000235 -0.000000574 7 7 0.000000146 0.000000416 0.000001330 8 7 0.000000505 0.000000349 0.000001855 9 7 -0.000000113 -0.000000106 -0.000001141 10 6 0.000000028 0.000000110 0.000000089 11 6 -0.000000124 -0.000000048 -0.000000194 12 6 0.000000176 -0.000000197 0.000000543 13 6 -0.000000111 0.000000301 0.000000379 14 6 -0.000000253 0.000000322 -0.000000609 15 6 0.000000068 -0.000000202 -0.000000462 16 6 0.000000002 0.000000125 0.000000342 17 6 -0.000000275 0.000000728 0.000000573 18 6 0.000000087 -0.000000557 -0.000000875 19 6 0.000000119 0.000000304 0.000000723 20 6 -0.000000275 0.000000957 0.000000677 21 6 0.000000207 -0.000000301 0.000001104 22 6 0.000000288 -0.000000752 -0.000000689 23 6 -0.000000417 0.000000698 0.000000611 24 6 0.000000041 -0.000000426 -0.000000825 25 6 0.000000020 0.000000057 0.000001157 26 6 0.000000127 -0.000000726 -0.000000975 27 6 -0.000000074 -0.000000077 -0.000000665 28 6 0.000000226 -0.000000604 -0.000001162 29 6 -0.000000158 0.000000024 -0.000000705 30 6 -0.000000082 -0.000000269 -0.000001001 31 6 -0.000000370 -0.000000266 -0.000000881 32 1 0.000000057 -0.000000185 -0.000000364 33 1 0.000000259 -0.000000369 0.000000358 34 1 0.000000410 -0.000000433 0.000000419 35 1 -0.000000433 0.000000452 -0.000000577 36 1 -0.000000387 0.000000513 -0.000000461 37 1 -0.000000345 0.000000193 -0.000000915 38 1 -0.000000145 0.000000352 0.000000506 39 1 -0.000000423 0.000000909 0.000000462 40 1 0.000000034 0.000000138 0.000000607 41 1 -0.000000525 0.000001253 0.000000769 42 1 0.000000553 -0.000000420 0.000001198 43 1 0.000000454 -0.000001182 -0.000000772 44 1 0.000000151 0.000000548 0.000001732 45 1 0.000000299 -0.000001001 -0.000001107 46 1 -0.000000198 0.000000153 -0.000000445 47 1 0.000000163 -0.000000869 -0.000001269 48 1 -0.000000318 0.000000280 -0.000000574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001855 RMS 0.000000593 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 0.000000044 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= -1.82D-12 DEPred=-9.01D-12 R= 2.02D-01 Trust test= 2.02D-01 RLast= 6.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-3.67755418D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 -0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 -0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59495 0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 -0.00000 0.00000 -0.00000 -0.00000 1.86151 A3 2.09059 0.00000 0.00000 0.00000 0.00000 2.09060 A4 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 -0.00000 0.00000 -0.00000 -0.00000 2.26832 A6 1.95702 -0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 -0.00000 0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 -0.00000 0.00000 -0.00000 -0.00000 1.90030 A11 1.93689 -0.00000 0.00000 0.00000 0.00000 1.93689 A12 1.92264 -0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 -0.00000 0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.94453 -0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 -0.00000 0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 -0.00000 0.00000 -0.00000 -0.00000 1.92505 A19 1.91038 -0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88470 0.00000 0.00000 0.00000 0.00000 1.88471 A21 1.91835 0.00000 0.00000 0.00000 0.00000 1.91835 A22 1.90272 -0.00000 0.00000 0.00000 0.00000 1.90272 A23 1.88349 -0.00000 0.00000 0.00000 0.00000 1.88349 A24 1.89623 -0.00000 0.00000 -0.00000 -0.00000 1.89623 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90749 -0.00000 0.00000 -0.00000 -0.00000 1.90749 A27 2.14424 0.00000 0.00000 0.00000 0.00000 2.14424 A28 2.10457 -0.00000 0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 -0.00000 0.00000 -0.00000 -0.00000 2.03435 A30 1.91942 0.00000 0.00000 0.00000 0.00000 1.91942 A31 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A32 1.92369 -0.00000 0.00000 -0.00000 -0.00000 1.92369 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12173 -0.00000 0.00000 0.00000 0.00000 2.12173 A38 2.17768 -0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04553 0.00000 0.00000 0.00000 0.00000 2.04553 A41 2.15577 0.00000 0.00000 0.00000 0.00000 2.15578 A42 2.13191 0.00000 0.00000 0.00000 0.00000 2.13192 A43 2.05488 0.00000 0.00000 0.00000 0.00000 2.05488 A44 2.09637 -0.00000 0.00000 -0.00000 -0.00000 2.09637 A45 2.00160 -0.00000 0.00000 -0.00000 -0.00000 2.00160 A46 2.07282 0.00000 0.00000 -0.00000 -0.00000 2.07282 A47 2.20865 -0.00000 0.00000 0.00000 0.00000 2.20865 A48 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 A49 2.11211 0.00000 0.00000 0.00000 0.00000 2.11211 A50 2.12194 -0.00000 0.00000 -0.00000 -0.00000 2.12194 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12322 0.00000 0.00000 -0.00000 -0.00000 2.12322 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 1.92807 0.00000 0.00000 0.00000 0.00000 1.92807 A55 2.14073 -0.00000 0.00000 -0.00000 -0.00000 2.14072 A56 2.21437 0.00000 0.00000 0.00000 0.00000 2.21437 A57 1.92199 -0.00000 0.00000 0.00000 0.00000 1.92199 A58 2.11025 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2.10304 A77 2.08999 0.00000 0.00000 -0.00000 -0.00000 2.08999 A78 2.09068 0.00000 0.00000 -0.00000 -0.00000 2.09068 A79 2.10278 0.00000 0.00000 0.00000 0.00000 2.10278 A80 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A81 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A82 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A83 2.09586 0.00000 0.00000 0.00000 0.00000 2.09586 A84 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 A85 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12107 0.00000 0.00000 0.00000 0.00000 -3.12107 D3 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D4 3.12494 -0.00000 0.00000 0.00000 0.00000 3.12494 D5 -2.84354 -0.00000 0.00000 -0.00001 -0.00001 -2.84355 D6 -0.75946 -0.00000 0.00000 -0.00001 -0.00001 -0.75946 D7 1.35325 0.00000 0.00000 -0.00000 -0.00000 1.35325 D8 3.00372 -0.00000 0.00000 -0.00001 -0.00001 3.00371 D9 0.01494 -0.00000 0.00000 -0.00000 -0.00000 0.01494 D10 -1.01660 0.00000 0.00000 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0.00000 3.13304 D120 -0.00560 0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.172201D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664395 2.622768 2 9 0 -3.555854 -0.969128 1.768337 3 9 0 -6.961810 -0.892986 -1.449290 4 8 0 -0.770954 0.251596 -1.224662 5 7 0 -2.109163 1.983784 0.749146 6 7 0 1.548944 -1.080075 0.259550 7 7 0 -1.832919 2.689719 -0.368491 8 7 0 -3.694815 3.487534 0.625652 9 7 0 8.590532 0.979993 -1.725807 10 6 0 -1.492861 -0.226082 -0.115076 11 6 0 -0.877928 -1.596627 0.293743 12 6 0 -1.355129 0.789132 1.047530 13 6 0 -2.971501 -0.419448 -0.464913 14 6 0 -0.803467 -2.546279 -0.903095 15 6 0 0.481907 -1.425984 0.908979 16 6 0 -3.932428 -0.776905 0.480844 17 6 0 -3.422346 -0.231627 -1.772449 18 6 0 2.645811 -0.977208 1.082636 19 6 0 -5.275402 -0.941794 0.182406 20 6 0 -4.759809 -0.387372 -2.124197 21 6 0 -3.227286 2.461609 1.316812 22 6 0 2.399120 -1.256207 2.404361 23 6 0 -5.667103 -0.739845 -1.134733 24 6 0 3.931035 -0.573823 0.499593 25 6 0 -2.812049 3.580254 -0.395612 26 6 0 5.129829 -0.655466 1.223756 27 6 0 3.964127 -0.089736 -0.816944 28 6 0 6.329467 -0.255668 0.656731 29 6 0 5.158989 0.311283 -1.394563 30 6 0 6.349582 0.232044 -0.658457 31 6 0 7.584882 0.644219 -1.247513 32 1 0 -1.542632 -2.019849 1.054485 33 1 0 -0.300451 1.052196 1.158490 34 1 0 -1.726034 0.385128 1.988282 35 1 0 -0.126062 -2.143095 -1.657137 36 1 0 -1.792346 -2.676702 -1.350652 37 1 0 -0.432892 -3.524754 -0.586512 38 1 0 -0.969629 1.204764 -1.298563 39 1 0 -2.689631 0.037792 -2.525143 40 1 0 -5.988799 -1.215296 0.951090 41 1 0 -5.101274 -0.239685 -3.142959 42 1 0 -3.649760 2.040204 2.217962 43 1 0 3.081134 -1.233111 3.242841 44 1 0 -2.880763 4.322622 -1.178475 45 1 0 5.131364 -1.047013 2.236281 46 1 0 3.035147 -0.032114 -1.374379 47 1 0 7.254502 -0.322864 1.220365 48 1 0 5.179383 0.688085 -2.412240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443496 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558926 4.266601 6.299780 0.000000 5 N 4.998840 3.442581 6.054512 2.947405 0.000000 6 N 2.562469 5.324257 8.682630 3.059110 4.796737 7 N 5.879789 4.574025 6.348970 2.793787 1.350469 8 N 7.090681 4.602920 5.845305 4.737502 2.188791 9 N 9.348452 12.788386 15.667158 9.403144 11.027985 10 C 3.819710 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120813 6.367644 2.394352 3.813486 12 C 3.595588 2.907617 6.363843 2.406878 1.443882 13 C 4.992525 2.372978 4.137125 2.422793 2.827206 14 C 3.952137 4.147239 6.399758 2.816481 4.995620 15 C 1.750776 4.153400 7.826522 2.989375 4.285524 16 C 5.224043 1.355136 3.593890 3.736507 3.319291 17 C 6.226583 3.619240 3.615195 2.750173 3.604294 18 C 2.538183 6.239463 9.936001 4.302076 5.611458 19 C 6.539890 2.339395 2.347080 4.867656 4.348020 20 C 7.383137 4.115794 2.357955 4.138648 4.572134 21 C 5.877054 3.475887 5.731604 4.168551 1.341924 22 C 1.713894 5.995721 10.129638 5.049024 5.793263 23 C 7.492606 3.596909 1.341143 4.996330 4.860668 24 C 3.977812 7.603913 11.070414 5.075733 6.564116 25 C 7.021223 5.092426 6.191981 3.991661 2.086440 26 C 4.708228 8.708389 12.385851 6.452654 7.719708 27 C 4.964739 8.000445 10.973658 4.764843 6.605828 28 C 6.082118 9.973178 13.472177 7.362943 8.731218 29 C 6.284174 9.359054 12.180601 5.932677 7.760076 30 C 6.762409 10.268876 13.382237 7.143039 8.752160 31 C 8.187733 11.653937 14.629080 8.365086 9.987772 32 H 2.799489 2.380475 6.075047 3.308996 4.055030 33 H 3.259631 3.880118 7.413363 2.557684 2.075297 34 H 3.275453 2.287057 6.392482 3.354552 2.058628 35 H 4.394583 4.987539 6.952224 2.517432 5.172429 36 H 4.823996 3.969113 5.469436 3.103875 5.121490 37 H 3.893216 4.672198 7.092063 3.844781 5.910826 38 H 5.153870 4.562921 6.350552 0.976454 2.469519 39 H 6.420448 4.494241 4.502813 2.327720 3.852894 40 H 6.956526 2.578316 2.610068 5.840512 5.032542 41 H 8.336567 5.200119 2.599406 4.761606 5.389343 42 H 5.765105 3.044185 5.746478 4.830973 2.129329 43 H 2.451459 6.803931 11.090199 6.082888 6.595917 44 H 7.966714 6.094430 6.628035 4.585486 3.127499 45 H 4.442547 8.700161 12.643260 6.964328 7.988901 46 H 4.885519 7.361791 10.034235 3.819595 5.919217 47 H 6.788877 10.843512 14.476036 8.409287 9.655097 48 H 7.107345 9.824864 12.281516 6.083369 8.049602 6 7 8 9 10 6 N 0.000000 7 N 5.103213 0.000000 8 N 6.963770 2.256432 0.000000 9 N 7.600624 10.649592 12.757228 0.000000 10 C 3.181544 2.946482 4.380436 10.282212 0.000000 11 C 2.481472 4.441095 5.821830 10.018447 1.556813 12 C 3.542384 2.417774 3.596316 10.326858 1.549607 13 C 4.625548 3.312489 4.120318 11.714473 1.531715 14 C 3.005884 5.362952 6.863225 10.067704 2.545497 15 C 1.296140 4.891766 6.455071 8.858929 2.527482 16 C 5.494208 4.140869 4.273508 12.836686 2.570995 17 C 5.437150 3.609936 4.433653 12.073915 2.543586 18 C 1.375197 5.967508 7.768287 6.859861 4.373477 19 C 6.826183 5.034091 4.723735 14.127940 3.861135 20 C 6.779561 4.595397 4.869371 13.426094 3.838689 21 C 6.039346 2.199213 1.322424 12.292824 3.504599 22 C 2.313879 6.416323 7.924830 7.771258 4.749340 23 C 7.357385 5.200961 4.985940 14.373147 4.327580 24 C 2.447093 6.680378 8.640839 5.392371 5.469678 25 C 6.416086 1.323813 1.353091 11.770710 4.038211 26 C 3.732656 7.887039 9.767114 4.832299 6.770292 27 C 2.823600 6.444550 8.575391 4.834664 5.503628 28 C 4.867320 8.737903 10.700410 3.509382 7.860367 29 C 4.207659 7.456311 9.620795 3.511749 6.795069 30 C 5.060684 8.548543 10.636591 2.592396 7.874583 31 C 6.455771 9.677383 11.782392 1.163117 9.189410 32 H 3.327603 4.928403 5.928495 10.927492 2.141949 33 H 2.962252 2.713229 4.211472 9.347404 2.162824 34 H 3.982564 3.298021 3.918900 10.980886 2.202740 35 H 2.758504 5.284890 7.046354 9.259450 2.814432 36 H 4.038092 5.455709 6.747071 11.014368 2.760775 37 H 3.258827 6.373954 7.828261 10.149528 3.496716 38 H 3.740510 1.953304 4.042312 9.572342 1.929180 39 H 5.193231 3.523893 4.778977 11.347632 2.703758 40 H 7.570607 5.853356 5.242603 14.984725 4.725327 41 H 7.517228 5.192419 5.483859 13.818881 4.710510 42 H 6.371659 3.226844 2.152265 12.903569 3.902734 43 H 3.357240 7.251086 8.663005 7.742013 5.762911 44 H 7.132976 2.102480 2.148239 11.960909 4.873172 45 H 4.091735 8.321614 10.052745 5.636731 7.076946 46 H 2.444738 5.667297 7.853689 5.657752 4.703863 47 H 5.835231 9.704708 11.608633 3.487455 8.849244 48 H 4.841997 7.573364 9.788621 3.491752 7.115582 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068515 0.000000 15 C 1.502261 2.881083 3.850548 2.488144 0.000000 16 C 3.168109 3.068562 1.394853 3.851801 4.482294 17 C 3.550554 3.642473 1.395775 3.601655 4.884643 18 C 3.663709 4.373638 5.853220 4.278157 2.216762 19 C 4.447357 4.371852 2.449455 4.873489 5.823140 20 C 4.730510 4.799568 2.439733 4.669541 6.144466 21 C 4.799524 2.524810 3.397125 5.990145 5.388676 22 C 3.912754 4.485397 6.146256 4.781226 2.437354 23 C 5.070583 5.068842 2.795994 5.193440 6.515970 24 C 4.920836 5.486475 6.971305 5.317295 3.576347 25 C 5.569212 3.463472 4.003478 6.467329 6.133068 26 C 6.151736 6.646247 8.278819 6.580476 4.721859 27 C 5.191324 5.704660 6.952378 5.363952 4.109772 28 C 7.340060 7.765137 9.369787 7.652366 5.968855 29 C 6.552471 6.973227 8.216026 6.630090 5.495408 30 C 7.515826 7.910961 9.345827 7.677568 6.295675 31 C 8.889096 9.231036 10.638659 8.981220 7.706391 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610693 34 H 2.741915 1.088946 2.866478 4.219519 3.052872 35 H 2.160986 4.174180 3.533960 1.090877 2.732915 36 H 2.169506 4.237268 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012760 1.093144 2.734628 38 H 3.223607 2.413610 2.709341 3.775491 3.728410 39 H 3.728231 3.887081 2.129099 3.586931 4.898417 40 H 5.167061 5.049548 3.426738 5.665438 6.474273 41 H 5.611493 5.714216 3.426394 5.367356 6.999815 42 H 4.961069 2.863638 3.702397 6.235239 5.549646 43 H 4.950101 5.346895 7.144500 5.831237 3.498585 44 H 6.419991 4.446146 4.796314 7.181421 6.979362 45 H 6.339332 6.845374 8.564269 6.879368 4.850031 46 H 4.532382 5.080808 6.087444 4.612819 3.698058 47 H 8.283570 8.682865 10.364392 8.624588 6.868906 48 H 7.016643 7.394597 8.453142 6.966572 6.129116 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608744 6.747586 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091655 2.427681 0.000000 21 C 3.418193 4.103059 6.809814 4.130958 4.722908 22 C 6.634617 7.237746 1.373191 7.995889 8.515455 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866107 7.703991 1.467808 9.219246 9.080187 25 C 4.583477 4.098606 7.262500 5.181808 4.745928 26 C 9.093468 9.071746 2.508741 10.461129 10.444405 27 C 8.031938 7.449369 2.476685 9.332395 8.826355 28 C 10.276629 10.049843 3.777743 11.634808 11.433414 29 C 9.346399 8.606792 3.756700 10.627021 9.970108 30 C 10.394023 9.846144 4.267507 11.714317 11.222773 31 C 11.732657 11.054489 5.696758 13.036373 12.418702 32 H 2.754105 3.837006 4.316358 3.981996 4.808245 33 H 4.122629 4.470439 3.578365 5.447832 5.721386 34 H 2.913908 4.171445 4.667889 4.197609 5.168464 35 H 4.574479 3.812150 4.068037 5.598459 4.977179 36 H 3.397581 2.968704 5.339138 4.182326 3.826910 37 H 4.575661 4.603038 4.330641 5.541915 5.561461 38 H 3.983903 2.881598 4.847939 5.033952 4.193094 39 H 3.353242 1.084438 6.520216 3.869964 2.151083 40 H 2.154526 3.869361 8.638893 1.083796 3.413687 41 H 3.845355 2.167294 8.855332 3.403135 1.084567 42 H 3.321684 4.597424 7.073044 3.959611 5.097026 43 H 7.551609 8.273534 2.218441 8.904091 9.539432 44 H 5.464844 4.624641 7.983974 5.941412 5.158416 45 H 9.236170 9.481599 2.741121 10.608028 10.829783 46 H 7.248701 6.472826 2.661148 8.503901 7.838991 47 H 11.220537 11.088748 4.656949 12.588048 12.471324 48 H 9.671672 8.674384 4.626699 10.894551 10.001356 21 22 23 24 25 21 C 0.000000 22 C 6.830913 0.000000 23 C 4.712969 8.823591 0.000000 24 C 7.818136 2.537824 9.737701 0.000000 25 C 2.087147 7.641170 5.230763 7.970378 0.000000 26 C 8.919988 3.035043 11.051847 1.402920 9.145332 27 C 7.923300 3.766524 9.658375 1.403105 7.717700 28 C 9.957451 4.416211 12.139253 2.424540 9.969405 29 C 9.072214 4.950326 10.880104 2.424688 8.673034 30 C 10.029409 5.215543 12.065327 2.799977 9.757821 31 C 11.259736 6.621173 13.324543 4.229256 10.837075 32 H 4.794824 4.235886 4.841729 5.688578 5.922444 33 H 3.252364 3.764121 6.105017 4.580781 3.887728 34 H 2.648849 4.459148 5.152747 5.927749 4.131731 35 H 6.298036 4.864040 5.739786 4.855320 6.446913 36 H 5.964617 5.803991 4.337255 6.372016 6.411036 37 H 6.875160 4.702332 5.954261 5.378798 7.495196 38 H 3.676528 5.578216 5.086709 5.514820 3.138914 39 H 4.574339 7.202071 3.376877 7.304540 4.135084 40 H 4.612954 8.512982 2.163377 9.950801 5.907847 41 H 5.540611 9.384135 2.145529 9.744866 5.232628 42 H 1.080805 6.891300 4.799886 8.200876 3.147107 43 H 7.560206 1.081076 9.794801 2.946592 8.434242 44 H 3.132076 8.475684 5.778769 8.555213 1.081067 45 H 9.111690 2.745391 11.316579 2.163512 9.562231 46 H 7.258046 4.022662 8.734270 2.146586 6.942397 47 H 10.845758 5.084064 13.141089 3.409975 10.917012 48 H 9.366072 5.891500 11.014412 3.410213 8.734667 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812630 6.127967 8.077158 7.506247 8.384047 33 H 5.692830 4.836628 6.776289 6.072275 6.942398 34 H 6.976403 6.361817 8.189918 7.671548 8.499661 35 H 6.175514 4.653155 7.112681 5.833069 6.969406 36 H 7.656988 6.333578 8.709468 7.566442 8.673577 37 H 6.515654 5.584463 7.613283 6.829149 7.753752 38 H 6.857546 5.123439 7.696287 6.194149 7.411260 39 H 8.699356 6.870712 9.568415 7.934346 9.231989 40 H 11.136052 10.171213 12.359095 11.493726 12.526815 41 H 11.131780 9.360252 12.045735 10.422737 11.726781 42 H 9.237762 8.468681 10.358255 9.676444 10.560780 43 H 2.933859 4.309158 4.265563 5.311135 5.296183 44 H 9.732505 8.151817 10.447826 8.987500 10.109526 45 H 1.085595 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254319 3.315311 0.000000 34 H 9.860561 2.586412 1.779276 0.000000 35 H 8.209481 3.061822 4.262400 4.716026 0.000000 36 H 9.948445 2.505693 4.735633 4.530748 1.776280 37 H 9.061013 2.487797 4.900107 4.856847 1.774644 38 H 8.573009 4.032778 2.551115 3.470923 3.471072 39 H 10.371389 4.285233 4.506256 4.628192 3.475857 40 H 13.875752 4.519557 6.127140 4.669935 6.483467 41 H 12.857393 5.783722 6.574140 6.173513 5.530223 42 H 11.839572 4.719925 3.649179 2.548087 6.703195 43 H 6.631093 5.175623 4.582823 5.225083 5.926548 44 H 11.093473 6.855920 4.776516 5.183204 7.044359 45 H 4.584413 6.847282 5.922240 7.009739 6.633297 46 H 4.601479 5.550363 4.326357 5.843837 3.811750 47 H 2.671109 8.960851 7.679319 9.041072 8.128099 48 H 2.673002 8.033466 6.550670 8.193971 6.060818 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968042 4.812842 0.000000 39 H 3.090797 4.641431 2.413447 0.000000 40 H 5.004392 6.210147 6.009135 4.953679 0.000000 41 H 4.483349 6.254669 4.749602 2.504938 4.301250 42 H 6.199532 7.012993 4.499668 5.237227 4.204088 43 H 6.850908 5.680137 6.555629 8.257515 9.355006 44 H 7.085537 8.241590 3.658947 4.495533 6.698021 45 H 7.966162 6.713294 7.401874 9.220407 11.195449 46 H 5.504462 4.984633 4.192117 5.839711 9.393579 47 H 9.695161 8.521322 8.735844 10.632247 13.276068 48 H 7.813691 7.251133 6.270373 7.896645 11.817916 41 42 43 44 45 41 H 0.000000 42 H 6.003687 0.000000 43 H 10.426751 7.554462 0.000000 44 H 5.441003 4.163721 9.271377 0.000000 45 H 11.588566 9.308028 2.291558 10.231702 0.000000 46 H 8.329004 7.866854 4.771083 7.348476 4.296628 47 H 13.103843 11.201884 4.726093 11.404322 2.462558 48 H 10.348266 10.060853 6.330370 8.927373 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3648849389 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3105410283 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2417. Iteration 1 A*A^-1 deviation from orthogonality is 3.70D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 3.85D-15 for 2815 2466. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000367 -0.000000547 -0.000000559 2 9 0.000000237 -0.000000276 0.000000320 3 9 -0.000000288 0.000000902 0.000000876 4 8 -0.000000139 0.000000347 0.000000149 5 7 0.000000193 -0.000000050 0.000000808 6 7 0.000000092 -0.000000049 -0.000000594 7 7 0.000000023 -0.000000007 0.000000859 8 7 0.000000113 -0.000000186 0.000001335 9 7 -0.000000198 -0.000000120 -0.000001080 10 6 -0.000000032 0.000000172 0.000000286 11 6 -0.000000011 -0.000000016 -0.000000436 12 6 0.000000262 -0.000000219 0.000000395 13 6 -0.000000034 0.000000349 0.000000435 14 6 -0.000000377 0.000000265 -0.000000575 15 6 -0.000000070 -0.000000567 -0.000000391 16 6 -0.000000012 0.000000104 0.000000571 17 6 -0.000000370 0.000000763 0.000000350 18 6 0.000000193 -0.000000459 -0.000000371 19 6 -0.000000160 0.000000324 0.000000437 20 6 -0.000000482 0.000000910 0.000000700 21 6 0.000000594 -0.000000031 0.000001447 22 6 0.000000341 -0.000001064 -0.000000859 23 6 -0.000000072 0.000000730 0.000000808 24 6 0.000000059 -0.000000447 -0.000000721 25 6 0.000000541 0.000000542 0.000001873 26 6 0.000000194 -0.000000732 -0.000001050 27 6 -0.000000156 -0.000000046 -0.000000623 28 6 -0.000000011 -0.000000681 -0.000001062 29 6 -0.000000156 0.000000032 -0.000000744 30 6 -0.000000003 -0.000000269 -0.000000897 31 6 -0.000000154 -0.000000198 -0.000001058 32 1 0.000000003 -0.000000218 -0.000000263 33 1 0.000000295 -0.000000302 0.000000375 34 1 0.000000315 -0.000000509 0.000000414 35 1 -0.000000375 0.000000506 -0.000000599 36 1 -0.000000422 0.000000495 -0.000000478 37 1 -0.000000322 0.000000175 -0.000000934 38 1 -0.000000091 0.000000510 0.000000542 39 1 -0.000000357 0.000000909 0.000000451 40 1 0.000000127 0.000000143 0.000000650 41 1 -0.000000493 0.000001259 0.000000786 42 1 0.000000460 -0.000000388 0.000001237 43 1 0.000000397 -0.000001169 -0.000000952 44 1 0.000000099 0.000000516 0.000001729 45 1 0.000000298 -0.000001040 -0.000001148 46 1 -0.000000247 0.000000190 -0.000000529 47 1 0.000000177 -0.000000897 -0.000001252 48 1 -0.000000347 0.000000345 -0.000000657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001873 RMS 0.000000597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000053 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= -1.50D-11 DEPred=-9.17D-12 R= 1.64D+00 Trust test= 1.64D+00 RLast= 6.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-6.02049420D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664419D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 -0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 -0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 -0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.437265D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748932 -1.664391 2.622772 2 9 0 -3.555849 -0.969127 1.768341 3 9 0 -6.961816 -0.892985 -1.449274 4 8 0 -0.770955 0.251581 -1.224671 5 7 0 -2.109155 1.983784 0.749129 6 7 0 1.548942 -1.080077 0.259552 7 7 0 -1.832910 2.689711 -0.368513 8 7 0 -3.694798 3.487543 0.625632 9 7 0 8.590525 0.980017 -1.725795 10 6 0 -1.492861 -0.226089 -0.115081 11 6 0 -0.877930 -1.596633 0.293745 12 6 0 -1.355125 0.789130 1.047519 13 6 0 -2.971502 -0.419453 -0.464913 14 6 0 -0.803470 -2.546291 -0.903089 15 6 0 0.481906 -1.425988 0.908981 16 6 0 -3.932427 -0.776906 0.480849 17 6 0 -3.422351 -0.231635 -1.772447 18 6 0 2.645809 -0.977210 1.082638 19 6 0 -5.275403 -0.941793 0.182416 20 6 0 -4.759816 -0.387378 -2.124190 21 6 0 -3.227272 2.461620 1.316797 22 6 0 2.399119 -1.256208 2.404363 23 6 0 -5.667107 -0.739846 -1.134722 24 6 0 3.931032 -0.573822 0.499595 25 6 0 -2.812031 3.580255 -0.395632 26 6 0 5.129831 -0.655503 1.223745 27 6 0 3.964117 -0.089692 -0.816926 28 6 0 6.329469 -0.255699 0.656722 29 6 0 5.158979 0.311332 -1.394543 30 6 0 6.349578 0.232057 -0.658450 31 6 0 7.584877 0.644238 -1.247504 32 1 0 -1.542634 -2.019850 1.054489 33 1 0 -0.300447 1.052192 1.158479 34 1 0 -1.726033 0.385132 1.988273 35 1 0 -0.126065 -2.143110 -1.657132 36 1 0 -1.792349 -2.676715 -1.350644 37 1 0 -0.432895 -3.524764 -0.586502 38 1 0 -0.969624 1.204751 -1.298574 39 1 0 -2.689638 0.037780 -2.525144 40 1 0 -5.988797 -1.215292 0.951103 41 1 0 -5.101284 -0.239693 -3.142951 42 1 0 -3.649747 2.040222 2.217951 43 1 0 3.081134 -1.233108 3.242842 44 1 0 -2.880743 4.322620 -1.178499 45 1 0 5.131371 -1.047086 2.236256 46 1 0 3.035133 -0.032043 -1.374352 47 1 0 7.254508 -0.322925 1.220345 48 1 0 5.179368 0.688166 -2.412208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443488 0.000000 3 F 8.753985 4.686091 0.000000 4 O 4.558928 4.266602 6.299781 0.000000 5 N 4.998838 3.442586 6.054510 2.947404 0.000000 6 N 2.562469 5.324251 8.682632 3.059110 4.796728 7 N 5.879787 4.574031 6.348970 2.793785 1.350469 8 N 7.090679 4.602933 5.845311 4.737502 2.188791 9 N 9.348450 12.788377 15.667161 9.403141 11.027963 10 C 3.819710 2.890555 5.668712 1.407305 2.451574 11 C 2.841767 3.120809 6.367645 2.394353 3.813485 12 C 3.595587 2.907618 6.363841 2.406878 1.443882 13 C 4.992524 2.372978 4.137125 2.422793 2.827205 14 C 3.952138 4.147237 6.399763 2.816480 4.995619 15 C 1.750776 4.153395 7.826522 2.989376 4.285521 16 C 5.224039 1.355136 3.593891 3.736508 3.319292 17 C 6.226584 3.619240 3.615195 2.750174 3.604290 18 C 2.538183 6.239456 9.936001 4.302078 5.611452 19 C 6.539885 2.339395 2.347080 4.867657 4.348021 20 C 7.383137 4.115795 2.357955 4.138649 4.572130 21 C 5.877052 3.475900 5.731609 4.168552 1.341924 22 C 1.713894 5.995714 10.129637 5.049028 5.793262 23 C 7.492603 3.596909 1.341144 4.996331 4.860666 24 C 3.977811 7.603905 11.070415 5.075733 6.564105 25 C 7.021220 5.092438 6.191991 3.991662 2.086440 26 C 4.708228 8.708387 12.385853 6.452660 7.719716 27 C 4.964737 8.000432 10.973657 4.764832 6.605790 28 C 6.082118 9.973174 13.472179 7.362947 8.731220 29 C 6.284172 9.359041 12.180601 5.932668 7.760039 30 C 6.762408 10.268868 13.382239 7.143037 8.752142 31 C 8.187731 11.653928 14.629082 8.365083 9.987751 32 H 2.799489 2.380470 6.075046 3.308997 4.055030 33 H 3.259628 3.880118 7.413362 2.557687 2.075297 34 H 3.275452 2.287054 6.392475 3.354552 2.058628 35 H 4.394585 4.987537 6.952230 2.517430 5.172426 36 H 4.823997 3.969113 5.469443 3.103874 5.121490 37 H 3.893218 4.672195 7.092069 3.844780 5.910826 38 H 5.153869 4.562924 6.350556 0.976455 2.469517 39 H 6.420451 4.494241 4.502813 2.327721 3.852889 40 H 6.956519 2.578315 2.610069 5.840513 5.032544 41 H 8.336568 5.200119 2.599406 4.761607 5.389338 42 H 5.765103 3.044199 5.746481 4.830976 2.129330 43 H 2.451460 6.803924 11.090197 6.082892 6.595916 44 H 7.966712 6.094441 6.628047 4.585487 3.127499 45 H 4.442548 8.700162 12.643261 6.964338 7.988926 46 H 4.885517 7.361773 10.034233 3.819575 5.919158 47 H 6.788878 10.843510 14.476039 8.409294 9.655110 48 H 7.107342 9.824848 12.281515 6.083353 8.049549 6 7 8 9 10 6 N 0.000000 7 N 5.103204 0.000000 8 N 6.963761 2.256432 0.000000 9 N 7.600624 10.649567 12.757196 0.000000 10 C 3.181542 2.946481 4.380439 10.282206 0.000000 11 C 2.481473 4.441094 5.821832 10.018448 1.556813 12 C 3.542377 2.417774 3.596316 10.326842 1.549606 13 C 4.625547 3.312489 4.120323 11.714470 1.531716 14 C 3.005888 5.362950 6.863229 10.067713 2.545497 15 C 1.296140 4.891762 6.455069 8.858929 2.527481 16 C 5.494205 4.140872 4.273518 12.836681 2.570995 17 C 5.437153 3.609933 4.433655 12.073917 2.543586 18 C 1.375197 5.967501 7.768279 6.859861 4.373476 19 C 6.826182 5.034094 4.723745 14.127937 3.861135 20 C 6.779564 4.595395 4.869373 13.426098 3.838689 21 C 6.039338 2.199213 1.322424 12.292797 3.504602 22 C 2.313879 6.416322 7.924827 7.771256 4.749342 23 C 7.357385 5.200961 4.985946 14.373148 4.327580 24 C 2.447093 6.680366 8.640824 5.392371 5.469676 25 C 6.416077 1.323813 1.353091 11.770678 4.038214 26 C 3.732653 7.887047 9.767121 4.832299 6.770295 27 C 2.823603 6.444508 8.575346 4.834664 5.503616 28 C 4.867317 8.737905 10.700409 3.509382 7.860369 29 C 4.207662 7.456268 9.620748 3.511748 6.795058 30 C 5.060684 8.548522 10.636566 2.592396 7.874578 31 C 6.455771 9.677360 11.782363 1.163117 9.189405 32 H 3.327603 4.928403 5.928499 10.927493 2.141950 33 H 2.962243 2.713230 4.211470 9.347386 2.162824 34 H 3.982559 3.298021 3.918900 10.980873 2.202738 35 H 2.758508 5.284886 7.046355 9.259460 2.814431 36 H 4.038095 5.455708 6.747077 11.014377 2.760775 37 H 3.258832 6.373952 7.828265 10.149540 3.496716 38 H 3.740504 1.953301 4.042311 9.572329 1.929180 39 H 5.193236 3.523887 4.778975 11.347637 2.703759 40 H 7.570604 5.853360 5.242615 14.984719 4.725327 41 H 7.517232 5.192416 5.483859 13.818888 4.710510 42 H 6.371653 3.226844 2.152265 12.903543 3.902738 43 H 3.357239 7.251084 8.663001 7.742008 5.762912 44 H 7.132968 2.102480 2.148238 11.960875 4.873174 45 H 4.091729 8.321640 10.052772 5.636732 7.076953 46 H 2.444745 5.667231 7.853623 5.657752 4.703844 47 H 5.835228 9.704721 11.608645 3.487455 8.849249 48 H 4.842001 7.573303 9.788554 3.491752 7.115567 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529643 3.903105 3.068517 0.000000 15 C 1.502261 2.881080 3.850548 2.488145 0.000000 16 C 3.168108 3.068561 1.394853 3.851802 4.482291 17 C 3.550556 3.642471 1.395775 3.601660 4.884646 18 C 3.663710 4.373632 5.853220 4.278159 2.216762 19 C 4.447356 4.371851 2.449456 4.873492 5.823139 20 C 4.730512 4.799566 2.439733 4.669547 6.144468 21 C 4.799527 2.524810 3.397130 5.990149 5.388674 22 C 3.912754 4.485397 6.146257 4.781226 2.437355 23 C 5.070584 5.068839 2.795994 5.193444 6.515970 24 C 4.920836 5.486466 6.971304 5.317298 3.576346 25 C 5.569214 3.463472 4.003485 6.467333 6.133066 26 C 6.151733 6.646253 8.278821 6.580468 4.721857 27 C 5.191327 5.704632 6.952371 5.363971 4.109773 28 C 7.340058 7.765138 9.369789 7.652362 5.968853 29 C 6.552474 6.973200 8.216020 6.630108 5.495409 30 C 7.515826 7.910948 9.345825 7.677575 6.295675 31 C 8.889097 9.231021 10.638657 8.981228 7.706391 32 H 1.095297 2.815240 2.628976 2.157687 2.114854 33 H 2.845615 1.092639 3.454805 4.177580 2.610690 34 H 2.741915 1.088946 2.866474 4.219519 3.052871 35 H 2.160986 4.174178 3.533962 1.090877 2.732917 36 H 2.169506 4.237268 2.696322 1.093251 3.441288 37 H 2.165775 4.704277 4.012763 1.093144 2.734629 38 H 3.223606 2.413609 2.709344 3.775491 3.728408 39 H 3.728234 3.887078 2.129099 3.586937 4.898421 40 H 5.167060 5.049546 3.426737 5.665440 6.474269 41 H 5.611496 5.714213 3.426394 5.367363 6.999819 42 H 4.961074 2.863639 3.702402 6.235245 5.549646 43 H 4.950102 5.346895 7.144500 5.831238 3.498585 44 H 6.419993 4.446146 4.796321 7.181424 6.979360 45 H 6.339325 6.845394 8.564274 6.879348 4.850026 46 H 4.532389 5.080763 6.087432 4.612852 3.698062 47 H 8.283566 8.682875 10.364396 8.624578 6.868904 48 H 7.016647 7.394559 8.453133 6.966599 6.129119 16 17 18 19 20 16 C 0.000000 17 C 2.373783 0.000000 18 C 6.608740 6.747589 0.000000 19 C 1.385581 2.785609 7.972280 0.000000 20 C 2.760894 1.391686 8.091658 2.427681 0.000000 21 C 3.418202 4.103061 6.809806 4.130966 4.722909 22 C 6.634614 7.237749 1.373191 7.995886 8.515457 23 C 2.370772 2.388284 8.606834 1.388908 1.387969 24 C 7.866103 7.703993 1.467808 9.219243 9.080190 25 C 4.583488 4.098611 7.262491 5.181820 4.745934 26 C 9.093468 9.071751 2.508740 10.461129 10.444409 27 C 8.031929 7.449368 2.476685 9.332389 8.826356 28 C 10.276628 10.049848 3.777742 11.634807 11.433418 29 C 9.346391 8.606791 3.756700 10.627015 9.970109 30 C 10.394018 9.846146 4.267507 11.714314 11.222777 31 C 11.732652 11.054492 5.696757 13.036370 12.418706 32 H 2.754102 3.837007 4.316357 3.981995 4.808246 33 H 4.122628 4.470440 3.578358 5.447831 5.721386 34 H 2.913903 4.171440 4.667885 4.197604 5.168458 35 H 4.574480 3.812157 4.068040 5.598462 4.977187 36 H 3.397583 2.968710 5.339141 4.182331 3.826917 37 H 4.575662 4.603044 4.330644 5.541918 5.561468 38 H 3.983907 2.881602 4.847935 5.033956 4.193098 39 H 3.353243 1.084438 6.520221 3.869965 2.151084 40 H 2.154525 3.869361 8.638889 1.083796 3.413688 41 H 3.845355 2.167294 8.855336 3.403135 1.084567 42 H 3.321693 4.597425 7.073037 3.959618 5.097027 43 H 7.551606 8.273536 2.218440 8.904088 9.539434 44 H 5.464855 4.624646 7.983965 5.941424 5.158423 45 H 9.236172 9.481605 2.741120 10.608029 10.829787 46 H 7.248688 6.472822 2.661148 8.503892 7.838990 47 H 11.220538 11.088754 4.656948 12.588049 12.471330 48 H 9.671660 8.674382 4.626699 10.894543 10.001356 21 22 23 24 25 21 C 0.000000 22 C 6.830910 0.000000 23 C 4.712974 8.823591 0.000000 24 C 7.818123 2.537823 9.737701 0.000000 25 C 2.087147 7.641167 5.230772 7.970362 0.000000 26 C 8.919994 3.035044 11.051848 1.402920 9.145337 27 C 7.923260 3.766521 9.658373 1.403105 7.717653 28 C 9.957451 4.416211 12.139255 2.424540 9.969403 29 C 9.072173 4.950323 10.880102 2.424688 8.672985 30 C 10.029387 5.215542 12.065328 2.799977 9.757795 31 C 11.259710 6.621171 13.324544 4.229256 10.837046 32 H 4.794829 4.235885 4.841728 5.688578 5.922448 33 H 3.252362 3.764120 6.105015 4.580771 3.887726 34 H 2.648849 4.459149 5.152740 5.927743 4.131731 35 H 6.298038 4.864041 5.739792 4.855325 6.446914 36 H 5.964623 5.803992 4.337261 6.372019 6.411042 37 H 6.875164 4.702332 5.954266 5.378804 7.495199 38 H 3.676529 5.578216 5.086713 5.514813 3.138915 39 H 4.574337 7.202076 3.376877 7.304545 4.135085 40 H 4.612963 8.512977 2.163377 9.950796 5.907860 41 H 5.540610 9.384138 2.145529 9.744871 5.232632 42 H 1.080805 6.891298 4.799889 8.200864 3.147107 43 H 7.560202 1.081076 9.794799 2.946590 8.434237 44 H 3.132076 8.475681 5.778780 8.555198 1.081067 45 H 9.111715 2.745395 11.316581 2.163512 9.562257 46 H 7.257986 4.022658 8.734265 2.146587 6.942327 47 H 10.845769 5.084065 13.141092 3.409975 10.917023 48 H 9.366014 5.891496 11.014409 3.410213 8.734598 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812627 6.127969 8.077156 7.506250 8.384047 33 H 5.692838 4.836593 6.776291 6.072242 6.942382 34 H 6.976410 6.361793 8.189921 7.671524 8.499650 35 H 6.175506 4.653178 7.112676 5.833090 6.969414 36 H 7.656981 6.333596 8.709464 7.566460 8.673584 37 H 6.515642 5.584490 7.613276 6.829175 7.753762 38 H 6.857550 5.123414 7.696289 6.194125 7.411249 39 H 8.699363 6.870714 9.568422 7.934348 9.231994 40 H 11.136049 10.171204 12.359092 11.493718 12.526810 41 H 11.131786 9.360256 12.045742 10.422743 11.726787 42 H 9.237769 8.468644 10.358255 9.676406 10.560759 43 H 2.933862 4.309151 4.265563 5.311129 5.296179 44 H 9.732511 8.151769 10.447825 8.987449 10.109499 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254302 3.315311 0.000000 34 H 9.860549 2.586412 1.779276 0.000000 35 H 8.209490 3.061822 4.262398 4.716024 0.000000 36 H 9.948453 2.505693 4.735633 4.530747 1.776280 37 H 9.061025 2.487798 4.900106 4.856847 1.774644 38 H 8.572996 4.032778 2.551114 3.470921 3.471070 39 H 10.371394 4.285234 4.506256 4.628188 3.475864 40 H 13.875746 4.519554 6.127138 4.669929 6.483469 41 H 12.857400 5.783723 6.574139 6.173507 5.530232 42 H 11.839549 4.719931 3.649177 2.548088 6.703199 43 H 6.631089 5.175624 4.582822 5.225084 5.926549 44 H 11.093442 6.855924 4.776514 5.183204 7.044360 45 H 4.584413 6.847276 5.922265 7.009760 6.633278 46 H 4.601479 5.550369 4.326302 5.843799 3.811790 47 H 2.671109 8.960847 7.679331 9.041083 8.128088 48 H 2.673002 8.033470 6.550625 8.193938 6.060849 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812841 0.000000 39 H 3.090802 4.641438 2.413450 0.000000 40 H 5.004395 6.210148 6.009139 4.953679 0.000000 41 H 4.483357 6.254677 4.749606 2.504938 4.301250 42 H 6.199540 7.013000 4.499669 5.237226 4.204097 43 H 6.850909 5.680138 6.555628 8.257520 9.355000 44 H 7.085543 8.241593 3.658948 4.495534 6.698034 45 H 7.966143 6.713264 7.401887 9.220415 11.195448 46 H 5.504492 4.984680 4.192074 5.839709 9.393569 47 H 9.695151 8.521306 8.735852 10.632255 13.276067 48 H 7.813717 7.251171 6.270338 7.896645 11.817907 41 42 43 44 45 41 H 0.000000 42 H 6.003686 0.000000 43 H 10.426754 7.554459 0.000000 44 H 5.441008 4.163721 9.271372 0.000000 45 H 11.588571 9.308053 2.291570 10.231728 0.000000 46 H 8.329007 7.866800 4.771075 7.348404 4.296628 47 H 13.103850 11.201895 4.726096 11.404335 2.462559 48 H 10.348271 10.060800 6.330362 8.927299 4.962018 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3651672260 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3108233215 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 544. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3488 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 544. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2810 2618. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000379 -0.000001212 -0.000000656 2 9 0.000000211 -0.000000262 0.000000315 3 9 -0.000000246 0.000000904 0.000000907 4 8 -0.000000246 0.000000416 0.000000280 5 7 0.000000392 -0.000000108 0.000001048 6 7 -0.000000053 -0.000000391 -0.000000650 7 7 0.000000313 0.000000555 0.000001429 8 7 0.000000728 0.000000444 0.000002027 9 7 -0.000000158 -0.000000119 -0.000001121 10 6 0.000000016 0.000000075 0.000000074 11 6 -0.000000148 -0.000000050 -0.000000191 12 6 0.000000165 -0.000000177 0.000000546 13 6 -0.000000117 0.000000315 0.000000297 14 6 -0.000000239 0.000000348 -0.000000599 15 6 0.000000072 0.000000019 -0.000000420 16 6 0.000000037 0.000000147 0.000000276 17 6 -0.000000212 0.000000718 0.000000661 18 6 0.000000058 -0.000000613 -0.000000895 19 6 0.000000149 0.000000300 0.000000773 20 6 -0.000000225 0.000000964 0.000000666 21 6 0.000000104 -0.000000361 0.000000990 22 6 0.000000215 -0.000000605 -0.000000603 23 6 -0.000000438 0.000000701 0.000000604 24 6 0.000000052 -0.000000449 -0.000000848 25 6 -0.000000261 -0.000000078 0.000000980 26 6 0.000000152 -0.000000730 -0.000000943 27 6 -0.000000093 -0.000000065 -0.000000713 28 6 0.000000226 -0.000000610 -0.000001148 29 6 -0.000000173 0.000000026 -0.000000703 30 6 -0.000000084 -0.000000267 -0.000001006 31 6 -0.000000271 -0.000000235 -0.000000924 32 1 0.000000086 -0.000000207 -0.000000378 33 1 0.000000272 -0.000000360 0.000000364 34 1 0.000000411 -0.000000411 0.000000401 35 1 -0.000000438 0.000000450 -0.000000570 36 1 -0.000000376 0.000000522 -0.000000450 37 1 -0.000000345 0.000000198 -0.000000917 38 1 -0.000000147 0.000000354 0.000000484 39 1 -0.000000420 0.000000909 0.000000473 40 1 0.000000022 0.000000137 0.000000610 41 1 -0.000000534 0.000001255 0.000000757 42 1 0.000000585 -0.000000399 0.000001146 43 1 0.000000470 -0.000001161 -0.000000743 44 1 0.000000167 0.000000552 0.000001731 45 1 0.000000291 -0.000000997 -0.000001093 46 1 -0.000000197 0.000000146 -0.000000437 47 1 0.000000172 -0.000000867 -0.000001260 48 1 -0.000000323 0.000000279 -0.000000576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002027 RMS 0.000000602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000370 RMS 0.000000066 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= 6.82D-12 DEPred=-1.44D-11 R=-4.75D-01 Trust test=-4.75D-01 RLast= 8.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-1.06161891D-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= 2.19664431D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 -0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 -0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59495 0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 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0.02596 -0.00000 0.00000 -0.00000 -0.00000 0.02595 D103 0.00896 -0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11844 -0.00000 0.00000 -0.00000 -0.00000 -3.11844 D105 3.13140 0.00000 0.00000 0.00000 0.00000 3.13140 D106 -0.00692 -0.00000 0.00000 0.00000 0.00000 -0.00692 D107 -0.00746 0.00000 0.00000 0.00000 0.00000 -0.00746 D108 3.13740 -0.00000 0.00000 0.00000 0.00000 3.13740 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13922 -0.00000 0.00000 -0.00000 -0.00000 -3.13922 D111 3.12324 0.00000 0.00000 0.00000 0.00000 3.12324 D112 -0.01164 0.00000 0.00000 0.00000 0.00000 -0.01164 D113 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13818 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D116 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D117 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 -0.00000 -0.00000 -3.14053 D119 3.13304 0.00000 0.00000 0.00000 0.00000 3.13304 D120 -0.00560 0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.106059D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748936 -1.664402 2.622767 2 9 0 -3.555855 -0.969125 1.768338 3 9 0 -6.961810 -0.892984 -1.449289 4 8 0 -0.770955 0.251595 -1.224663 5 7 0 -2.109162 1.983785 0.749146 6 7 0 1.548944 -1.080076 0.259549 7 7 0 -1.832918 2.689720 -0.368492 8 7 0 -3.694814 3.487534 0.625652 9 7 0 8.590530 0.979997 -1.725806 10 6 0 -1.492861 -0.226082 -0.115076 11 6 0 -0.877928 -1.596627 0.293743 12 6 0 -1.355128 0.789132 1.047530 13 6 0 -2.971501 -0.419448 -0.464913 14 6 0 -0.803467 -2.546279 -0.903096 15 6 0 0.481907 -1.425986 0.908979 16 6 0 -3.932428 -0.776904 0.480845 17 6 0 -3.422345 -0.231628 -1.772448 18 6 0 2.645811 -0.977210 1.082636 19 6 0 -5.275403 -0.941792 0.182407 20 6 0 -4.759809 -0.387373 -2.124196 21 6 0 -3.227285 2.461609 1.316811 22 6 0 2.399121 -1.256209 2.404361 23 6 0 -5.667103 -0.739844 -1.134732 24 6 0 3.931035 -0.573824 0.499593 25 6 0 -2.812049 3.580253 -0.395614 26 6 0 5.129829 -0.655466 1.223756 27 6 0 3.964126 -0.089736 -0.816944 28 6 0 6.329467 -0.255667 0.656731 29 6 0 5.158989 0.311284 -1.394563 30 6 0 6.349582 0.232046 -0.658456 31 6 0 7.584881 0.644222 -1.247512 32 1 0 -1.542632 -2.019849 1.054485 33 1 0 -0.300450 1.052196 1.158489 34 1 0 -1.726033 0.385129 1.988282 35 1 0 -0.126062 -2.143095 -1.657137 36 1 0 -1.792346 -2.676701 -1.350653 37 1 0 -0.432893 -3.524754 -0.586513 38 1 0 -0.969630 1.204763 -1.298565 39 1 0 -2.689630 0.037789 -2.525142 40 1 0 -5.988800 -1.215293 0.951091 41 1 0 -5.101273 -0.239687 -3.142959 42 1 0 -3.649758 2.040205 2.217962 43 1 0 3.081135 -1.233114 3.242841 44 1 0 -2.880763 4.322621 -1.178476 45 1 0 5.131364 -1.047013 2.236281 46 1 0 3.035147 -0.032115 -1.374379 47 1 0 7.254502 -0.322862 1.220365 48 1 0 5.179383 0.688085 -2.412239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443499 0.000000 3 F 8.753989 4.686091 0.000000 4 O 4.558929 4.266601 6.299779 0.000000 5 N 4.998844 3.442580 6.054512 2.947406 0.000000 6 N 2.562469 5.324259 8.682631 3.059112 4.796737 7 N 5.879794 4.574024 6.348970 2.793788 1.350469 8 N 7.090686 4.602918 5.845305 4.737502 2.188791 9 N 9.348452 12.788386 15.667157 9.403144 11.027982 10 C 3.819712 2.890555 5.668712 1.407305 2.451575 11 C 2.841766 3.120814 6.367644 2.394352 3.813486 12 C 3.595593 2.907617 6.363844 2.406878 1.443882 13 C 4.992527 2.372978 4.137125 2.422792 2.827206 14 C 3.952135 4.147242 6.399758 2.816480 4.995620 15 C 1.750776 4.153402 7.826522 2.989376 4.285525 16 C 5.224045 1.355136 3.593890 3.736507 3.319290 17 C 6.226584 3.619240 3.615195 2.750172 3.604295 18 C 2.538183 6.239464 9.936001 4.302078 5.611459 19 C 6.539891 2.339395 2.347080 4.867656 4.348020 20 C 7.383138 4.115794 2.357955 4.138647 4.572134 21 C 5.877059 3.475885 5.731604 4.168551 1.341924 22 C 1.713894 5.995722 10.129638 5.049026 5.793264 23 C 7.492607 3.596909 1.341143 4.996329 4.860668 24 C 3.977812 7.603913 11.070414 5.075734 6.564116 25 C 7.021228 5.092423 6.191979 3.991660 2.086440 26 C 4.708228 8.708390 12.385851 6.452655 7.719707 27 C 4.964739 8.000446 10.973657 4.764843 6.605827 28 C 6.082118 9.973178 13.472177 7.362944 8.731216 29 C 6.284175 9.359055 12.180601 5.932677 7.760075 30 C 6.762409 10.268877 13.382237 7.143039 8.752158 31 C 8.187733 11.653937 14.629079 8.365086 9.987769 32 H 2.799489 2.380478 6.075047 3.308996 4.055031 33 H 3.259636 3.880119 7.413363 2.557684 2.075297 34 H 3.275457 2.287057 6.392482 3.354552 2.058627 35 H 4.394582 4.987541 6.952224 2.517431 5.172428 36 H 4.823995 3.969116 5.469436 3.103874 5.121490 37 H 3.893213 4.672201 7.092063 3.844780 5.910826 38 H 5.153874 4.562921 6.350550 0.976454 2.469519 39 H 6.420449 4.494241 4.502813 2.327719 3.852895 40 H 6.956528 2.578316 2.610068 5.840511 5.032542 41 H 8.336567 5.200119 2.599406 4.761604 5.389344 42 H 5.765109 3.044182 5.746479 4.830973 2.129329 43 H 2.451459 6.803931 11.090199 6.082889 6.595918 44 H 7.966719 6.094428 6.628033 4.585486 3.127499 45 H 4.442547 8.700162 12.643260 6.964329 7.988900 46 H 4.885519 7.361791 10.034234 3.819596 5.919216 47 H 6.788877 10.843512 14.476036 8.409287 9.655095 48 H 7.107345 9.824864 12.281515 6.083369 8.049600 6 7 8 9 10 6 N 0.000000 7 N 5.103214 0.000000 8 N 6.963770 2.256432 0.000000 9 N 7.600623 10.649589 12.757225 0.000000 10 C 3.181545 2.946483 4.380437 10.282211 0.000000 11 C 2.481472 4.441096 5.821830 10.018447 1.556813 12 C 3.542385 2.417774 3.596316 10.326855 1.549607 13 C 4.625548 3.312490 4.120318 11.714472 1.531715 14 C 3.005884 5.362952 6.863226 10.067704 2.545497 15 C 1.296140 4.891767 6.455072 8.858929 2.527482 16 C 5.494209 4.140869 4.273507 12.836686 2.570995 17 C 5.437150 3.609937 4.433655 12.073914 2.543585 18 C 1.375198 5.967509 7.768288 6.859861 4.373478 19 C 6.826184 5.034090 4.723734 14.127939 3.861135 20 C 6.779561 4.595398 4.869372 13.426093 3.838688 21 C 6.039347 2.199213 1.322424 12.292822 3.504599 22 C 2.313879 6.416324 7.924831 7.771258 4.749341 23 C 7.357385 5.200961 4.985940 14.373146 4.327580 24 C 2.447093 6.680378 8.640839 5.392371 5.469678 25 C 6.416086 1.323813 1.353091 11.770707 4.038211 26 C 3.732656 7.887038 9.767113 4.832299 6.770292 27 C 2.823600 6.444549 8.575390 4.834664 5.503628 28 C 4.867320 8.737901 10.700408 3.509381 7.860367 29 C 4.207659 7.456309 9.620793 3.511748 6.795068 30 C 5.060684 8.548541 10.636589 2.592396 7.874582 31 C 6.455771 9.677380 11.782389 1.163117 9.189409 32 H 3.327603 4.928404 5.928495 10.927492 2.141950 33 H 2.962252 2.713229 4.211472 9.347401 2.162824 34 H 3.982564 3.298021 3.918900 10.980883 2.202740 35 H 2.758504 5.284890 7.046354 9.259450 2.814432 36 H 4.038092 5.455709 6.747071 11.014368 2.760774 37 H 3.258827 6.373954 7.828261 10.149529 3.496716 38 H 3.740512 1.953305 4.042312 9.572342 1.929180 39 H 5.193231 3.523894 4.778979 11.347630 2.703758 40 H 7.570608 5.853356 5.242601 14.984724 4.725327 41 H 7.517227 5.192421 5.483861 13.818880 4.710510 42 H 6.371659 3.226844 2.152265 12.903566 3.902734 43 H 3.357240 7.251087 8.663006 7.742013 5.762912 44 H 7.132977 2.102480 2.148239 11.960906 4.873171 45 H 4.091735 8.321613 10.052744 5.636731 7.076946 46 H 2.444738 5.667297 7.853689 5.657752 4.703862 47 H 5.835232 9.704706 11.608631 3.487455 8.849244 48 H 4.841997 7.573362 9.788619 3.491752 7.115581 11 12 13 14 15 11 C 0.000000 12 C 2.547109 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529642 3.903106 3.068515 0.000000 15 C 1.502261 2.881083 3.850548 2.488144 0.000000 16 C 3.168110 3.068563 1.394853 3.851802 4.482294 17 C 3.550553 3.642474 1.395775 3.601653 4.884643 18 C 3.663710 4.373638 5.853221 4.278157 2.216762 19 C 4.447357 4.371852 2.449455 4.873490 5.823141 20 C 4.730509 4.799569 2.439733 4.669540 6.144465 21 C 4.799524 2.524810 3.397125 5.990144 5.388676 22 C 3.912754 4.485398 6.146257 4.781226 2.437354 23 C 5.070583 5.068842 2.795994 5.193440 6.515971 24 C 4.920836 5.486474 6.971305 5.317295 3.576347 25 C 5.569212 3.463472 4.003478 6.467328 6.133069 26 C 6.151736 6.646246 8.278819 6.580477 4.721860 27 C 5.191324 5.704659 6.952378 5.363951 4.109772 28 C 7.340060 7.765135 9.369787 7.652367 5.968855 29 C 6.552471 6.973226 8.216026 6.630090 5.495408 30 C 7.515825 7.910960 9.345827 7.677568 6.295675 31 C 8.889096 9.231034 10.638658 8.981220 7.706390 32 H 1.095297 2.815241 2.628976 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610694 34 H 2.741916 1.088946 2.866478 4.219520 3.052873 35 H 2.160986 4.174180 3.533961 1.090877 2.732915 36 H 2.169506 4.237268 2.696318 1.093251 3.441287 37 H 2.165775 4.704278 4.012760 1.093144 2.734627 38 H 3.223607 2.413611 2.709340 3.775490 3.728411 39 H 3.728229 3.887081 2.129099 3.586928 4.898416 40 H 5.167062 5.049548 3.426738 5.665440 6.474274 41 H 5.611492 5.714216 3.426394 5.367354 6.999815 42 H 4.961069 2.863638 3.702397 6.235239 5.549646 43 H 4.950101 5.346896 7.144500 5.831237 3.498585 44 H 6.419991 4.446146 4.796314 7.181420 6.979363 45 H 6.339332 6.845374 8.564269 6.879369 4.850031 46 H 4.532382 5.080807 6.087444 4.612818 3.698058 47 H 8.283570 8.682864 10.364392 8.624589 6.868907 48 H 7.016642 7.394595 8.453142 6.966572 6.129116 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608744 6.747586 0.000000 19 C 1.385581 2.785608 7.972283 0.000000 20 C 2.760894 1.391686 8.091655 2.427681 0.000000 21 C 3.418191 4.103060 6.809815 4.130956 4.722908 22 C 6.634618 7.237746 1.373191 7.995889 8.515455 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866107 7.703990 1.467808 9.219246 9.080187 25 C 4.583475 4.098606 7.262501 5.181806 4.745927 26 C 9.093468 9.071745 2.508741 10.461130 10.444405 27 C 8.031938 7.449368 2.476685 9.332395 8.826355 28 C 10.276629 10.049842 3.777743 11.634808 11.433413 29 C 9.346399 8.606791 3.756700 10.627021 9.970107 30 C 10.394023 9.846143 4.267508 11.714317 11.222773 31 C 11.732657 11.054488 5.696758 13.036373 12.418701 32 H 2.754106 3.837005 4.316358 3.981997 4.808244 33 H 4.122629 4.470439 3.578365 5.447833 5.721386 34 H 2.913909 4.171446 4.667888 4.197610 5.168465 35 H 4.574480 3.812150 4.068037 5.598460 4.977179 36 H 3.397582 2.968702 5.339138 4.182328 3.826908 37 H 4.575662 4.603037 4.330641 5.541916 5.561459 38 H 3.983902 2.881596 4.847941 5.033950 4.193092 39 H 3.353242 1.084438 6.520216 3.869964 2.151084 40 H 2.154526 3.869361 8.638894 1.083796 3.413687 41 H 3.845355 2.167294 8.855332 3.403135 1.084567 42 H 3.321683 4.597425 7.073044 3.959610 5.097027 43 H 7.551610 8.273533 2.218441 8.904091 9.539432 44 H 5.464842 4.624641 7.983975 5.941410 5.158415 45 H 9.236171 9.481599 2.741121 10.608029 10.829783 46 H 7.248701 6.472826 2.661148 8.503901 7.838990 47 H 11.220537 11.088748 4.656949 12.588048 12.471323 48 H 9.671671 8.674383 4.626699 10.894550 10.001355 21 22 23 24 25 21 C 0.000000 22 C 6.830914 0.000000 23 C 4.712969 8.823592 0.000000 24 C 7.818136 2.537824 9.737701 0.000000 25 C 2.087147 7.641172 5.230761 7.970378 0.000000 26 C 8.919987 3.035043 11.051847 1.402920 9.145332 27 C 7.923300 3.766524 9.658375 1.403105 7.717700 28 C 9.957450 4.416211 12.139252 2.424540 9.969404 29 C 9.072213 4.950326 10.880103 2.424689 8.673033 30 C 10.029408 5.215544 12.065327 2.799977 9.757820 31 C 11.259733 6.621173 13.324543 4.229256 10.837073 32 H 4.794824 4.235886 4.841729 5.688578 5.922444 33 H 3.252365 3.764122 6.105017 4.580780 3.887729 34 H 2.648849 4.459148 5.152748 5.927748 4.131731 35 H 6.298036 4.864039 5.739787 4.855320 6.446912 36 H 5.964616 5.803991 4.337255 6.372016 6.411035 37 H 6.875160 4.702332 5.954261 5.378799 7.495195 38 H 3.676528 5.578219 5.086707 5.514822 3.138914 39 H 4.574340 7.202070 3.376877 7.304539 4.135085 40 H 4.612952 8.512983 2.163377 9.950802 5.907844 41 H 5.540612 9.384134 2.145529 9.744866 5.232628 42 H 1.080805 6.891301 4.799886 8.200876 3.147107 43 H 7.560207 1.081076 9.794801 2.946592 8.434243 44 H 3.132076 8.475685 5.778768 8.555214 1.081067 45 H 9.111689 2.745391 11.316580 2.163512 9.562231 46 H 7.258045 4.022662 8.734269 2.146586 6.942397 47 H 10.845757 5.084064 13.141089 3.409975 10.917011 48 H 9.366070 5.891500 11.014411 3.410213 8.734666 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812630 6.127966 8.077159 7.506247 8.384047 33 H 5.692828 4.836626 6.776287 6.072273 6.942396 34 H 6.976401 6.361816 8.189916 7.671546 8.499659 35 H 6.175514 4.653155 7.112681 5.833069 6.969406 36 H 7.656989 6.333578 8.709469 7.566442 8.673577 37 H 6.515655 5.584463 7.613284 6.829149 7.753753 38 H 6.857547 5.123440 7.696288 6.194150 7.411260 39 H 8.699355 6.870712 9.568414 7.934345 9.231988 40 H 11.136052 10.171213 12.359095 11.493726 12.526815 41 H 11.131780 9.360251 12.045734 10.422736 11.726780 42 H 9.237761 8.468680 10.358253 9.676442 10.560778 43 H 2.933859 4.309158 4.265563 5.311136 5.296184 44 H 9.732505 8.151817 10.447825 8.987499 10.109525 45 H 1.085595 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254316 3.315313 0.000000 34 H 9.860559 2.586413 1.779276 0.000000 35 H 8.209481 3.061822 4.262399 4.716026 0.000000 36 H 9.948445 2.505693 4.735633 4.530749 1.776280 37 H 9.061014 2.487797 4.900107 4.856848 1.774644 38 H 8.573009 4.032778 2.551116 3.470923 3.471071 39 H 10.371388 4.285231 4.506256 4.628192 3.475855 40 H 13.875751 4.519559 6.127140 4.669936 6.483468 41 H 12.857392 5.783721 6.574140 6.173514 5.530222 42 H 11.839570 4.719926 3.649179 2.548087 6.703195 43 H 6.631093 5.175623 4.582824 5.225083 5.926547 44 H 11.093471 6.855920 4.776516 5.183204 7.044358 45 H 4.584413 6.847283 5.922239 7.009738 6.633298 46 H 4.601479 5.550363 4.326356 5.843835 3.811749 47 H 2.671109 8.960851 7.679317 9.041070 8.128099 48 H 2.673002 8.033465 6.550667 8.193969 6.060817 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968040 4.812841 0.000000 39 H 3.090793 4.641429 2.413446 0.000000 40 H 5.004394 6.210148 6.009134 4.953679 0.000000 41 H 4.483347 6.254667 4.749600 2.504938 4.301250 42 H 6.199532 7.012993 4.499668 5.237228 4.204087 43 H 6.850908 5.680137 6.555632 8.257515 9.355007 44 H 7.085535 8.241589 3.658947 4.495534 6.698018 45 H 7.966162 6.713295 7.401876 9.220407 11.195449 46 H 5.504461 4.984632 4.192118 5.839710 9.393580 47 H 9.695161 8.521324 8.735845 10.632246 13.276068 48 H 7.813690 7.251133 6.270373 7.896644 11.817916 41 42 43 44 45 41 H 0.000000 42 H 6.003688 0.000000 43 H 10.426751 7.554463 0.000000 44 H 5.441003 4.163721 9.271379 0.000000 45 H 11.588566 9.308027 2.291558 10.231702 0.000000 46 H 8.329003 7.866853 4.771083 7.348476 4.296628 47 H 13.103842 11.201882 4.726094 11.404321 2.462558 48 H 10.348265 10.060851 6.330370 8.927372 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864657 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3647861166 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3104422144 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3134. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1453 415. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3134. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2630 2178. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000097 -0.000000234 -0.000000493 2 9 0.000000260 -0.000000275 0.000000256 3 9 -0.000000352 0.000000894 0.000000856 4 8 -0.000000022 0.000000428 0.000000181 5 7 0.000000184 -0.000000050 0.000000795 6 7 -0.000000136 0.000000097 -0.000000305 7 7 -0.000000131 -0.000000226 0.000000641 8 7 -0.000000140 -0.000000469 0.000001070 9 7 -0.000000247 -0.000000135 -0.000001056 10 6 -0.000000068 0.000000176 0.000000288 11 6 0.000000076 -0.000000013 -0.000000314 12 6 0.000000349 -0.000000314 0.000000393 13 6 -0.000000153 0.000000337 0.000000495 14 6 -0.000000388 0.000000256 -0.000000600 15 6 0.000000179 -0.000000795 -0.000000660 16 6 0.000000077 0.000000123 0.000000571 17 6 -0.000000367 0.000000763 0.000000369 18 6 0.000000154 -0.000000328 -0.000000671 19 6 -0.000000179 0.000000315 0.000000453 20 6 -0.000000471 0.000000921 0.000000664 21 6 0.000000746 0.000000126 0.000001596 22 6 0.000000459 -0.000001311 -0.000000879 23 6 -0.000000031 0.000000728 0.000000823 24 6 0.000000000 -0.000000392 -0.000000762 25 6 0.000000827 0.000000869 0.000002185 26 6 0.000000174 -0.000000739 -0.000001053 27 6 -0.000000138 -0.000000046 -0.000000599 28 6 0.000000021 -0.000000663 -0.000001070 29 6 -0.000000217 -0.000000001 -0.000000720 30 6 -0.000000094 -0.000000282 -0.000000900 31 6 -0.000000029 -0.000000161 -0.000001114 32 1 -0.000000017 -0.000000180 -0.000000273 33 1 0.000000249 -0.000000295 0.000000371 34 1 0.000000322 -0.000000511 0.000000398 35 1 -0.000000398 0.000000481 -0.000000583 36 1 -0.000000411 0.000000478 -0.000000491 37 1 -0.000000329 0.000000180 -0.000000949 38 1 -0.000000066 0.000000486 0.000000567 39 1 -0.000000397 0.000000896 0.000000457 40 1 0.000000123 0.000000139 0.000000655 41 1 -0.000000500 0.000001259 0.000000787 42 1 0.000000450 -0.000000394 0.000001244 43 1 0.000000489 -0.000001196 -0.000000858 44 1 0.000000088 0.000000500 0.000001725 45 1 0.000000300 -0.000001057 -0.000001101 46 1 -0.000000207 0.000000177 -0.000000508 47 1 0.000000198 -0.000000894 -0.000001231 48 1 -0.000000336 0.000000331 -0.000000650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002185 RMS 0.000000613 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 0.000000085 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= -5.46D-12 DEPred=-2.11D-11 R= 2.59D-01 Trust test= 2.59D-01 RLast= 8.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-1.94827481D-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= 2.19664418D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 -0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 -0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 -0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A4 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 -0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 -0.00000 0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 -0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 -0.00000 0.00000 -0.00000 -0.00000 1.90030 A11 1.93689 0.00000 0.00000 0.00000 0.00000 1.93689 A12 1.92264 -0.00000 0.00000 -0.00000 -0.00000 1.92264 A13 1.90726 0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 -0.00000 0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.94453 -0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 0.00000 0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 -0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88471 0.00000 0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 -0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 0.00000 0.00000 -0.00000 -0.00000 1.90272 A23 1.88349 0.00000 0.00000 0.00000 0.00000 1.88349 A24 1.89623 0.00000 0.00000 0.00000 0.00000 1.89623 A25 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90749 -0.00000 0.00000 0.00000 0.00000 1.90749 A27 2.14424 -0.00000 0.00000 -0.00000 -0.00000 2.14424 A28 2.10457 0.00000 0.00000 0.00000 0.00000 2.10457 A29 2.03435 -0.00000 0.00000 -0.00000 -0.00000 2.03435 A30 1.91942 -0.00000 0.00000 -0.00000 -0.00000 1.91942 A31 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A32 1.92369 0.00000 0.00000 0.00000 0.00000 1.92369 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89706 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89485 -0.00000 0.00000 -0.00000 -0.00000 1.89485 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A38 2.17768 0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04553 0.00000 0.00000 0.00000 0.00000 2.04553 A41 2.15578 -0.00000 0.00000 -0.00000 -0.00000 2.15577 A42 2.13192 -0.00000 0.00000 -0.00000 -0.00000 2.13191 A43 2.05488 0.00000 0.00000 -0.00000 -0.00000 2.05488 A44 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637 A45 2.00160 -0.00000 0.00000 0.00000 0.00000 2.00160 A46 2.07282 0.00000 0.00000 0.00000 0.00000 2.07282 A47 2.20865 0.00000 0.00000 -0.00000 -0.00000 2.20865 A48 2.04913 0.00000 0.00000 -0.00000 -0.00000 2.04913 A49 2.11211 -0.00000 0.00000 -0.00000 -0.00000 2.11211 A50 2.12194 0.00000 0.00000 0.00000 0.00000 2.12194 A51 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12322 -0.00000 0.00000 -0.00000 -0.00000 2.12322 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 1.92807 -0.00000 0.00000 -0.00000 -0.00000 1.92807 A55 2.14072 0.00000 0.00000 0.00000 0.00000 2.14073 A56 2.21437 -0.00000 0.00000 -0.00000 -0.00000 2.21437 A57 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A58 2.11025 0.00000 0.00000 0.00000 0.00000 2.11025 A59 2.25088 -0.00000 0.00000 -0.00000 -0.00000 2.25088 A60 2.06926 -0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08615 -0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A63 2.12607 -0.00000 0.00000 -0.00000 -0.00000 2.12607 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.07631 0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 0.00000 0.00000 0.00000 0.00000 2.00532 A67 2.12209 -0.00000 0.00000 0.00000 0.00000 2.12209 A68 2.15574 -0.00000 0.00000 -0.00000 -0.00000 2.15574 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 -0.00000 0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 -0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 -0.00000 0.00000 -0.00000 -0.00000 2.10427 A75 2.09013 0.00000 0.00000 0.00000 0.00000 2.09013 A76 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A77 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A78 2.09068 -0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10278 -0.00000 0.00000 -0.00000 -0.00000 2.10278 A80 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A81 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A82 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A83 2.09586 -0.00000 0.00000 -0.00000 -0.00000 2.09586 A84 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D1 0.00526 -0.00000 0.00000 -0.00002 -0.00002 0.00525 D2 -3.12107 -0.00000 0.00000 -0.00001 -0.00001 -3.12107 D3 -0.00478 0.00000 0.00000 0.00002 0.00002 -0.00477 D4 3.12494 0.00000 0.00000 0.00000 0.00000 3.12494 D5 -2.84355 0.00000 0.00000 0.00001 0.00001 -2.84354 D6 -0.75946 0.00000 0.00000 0.00001 0.00001 -0.75946 D7 1.35325 0.00000 0.00000 0.00001 0.00001 1.35325 D8 3.00371 0.00000 0.00000 0.00001 0.00001 3.00372 D9 0.01494 0.00000 0.00000 0.00000 0.00000 0.01494 D10 -1.01660 0.00000 0.00000 0.00000 0.00000 -1.01660 D11 1.06003 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-0.00560 -0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.058703D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748931 -1.664381 2.622773 2 9 0 -3.555849 -0.969132 1.768338 3 9 0 -6.961814 -0.892987 -1.449279 4 8 0 -0.770953 0.251587 -1.224668 5 7 0 -2.109159 1.983783 0.749134 6 7 0 1.548942 -1.080073 0.259551 7 7 0 -1.832914 2.689713 -0.368506 8 7 0 -3.694806 3.487537 0.625638 9 7 0 8.590529 0.980004 -1.725801 10 6 0 -1.492860 -0.226086 -0.115079 11 6 0 -0.877929 -1.596630 0.293744 12 6 0 -1.355127 0.789130 1.047523 13 6 0 -2.971501 -0.419451 -0.464914 14 6 0 -0.803468 -2.546287 -0.903090 15 6 0 0.481906 -1.425985 0.908981 16 6 0 -3.932426 -0.776908 0.480847 17 6 0 -3.422350 -0.231631 -1.772448 18 6 0 2.645809 -0.977206 1.082637 19 6 0 -5.275402 -0.941796 0.182412 20 6 0 -4.759814 -0.387375 -2.124192 21 6 0 -3.227278 2.461615 1.316802 22 6 0 2.399119 -1.256205 2.404362 23 6 0 -5.667105 -0.739847 -1.134726 24 6 0 3.931033 -0.573821 0.499594 25 6 0 -2.812036 3.580256 -0.395624 26 6 0 5.129831 -0.655492 1.223748 27 6 0 3.964120 -0.089704 -0.816932 28 6 0 6.329469 -0.255692 0.656724 29 6 0 5.158983 0.311317 -1.394550 30 6 0 6.349580 0.232051 -0.658453 31 6 0 7.584880 0.644227 -1.247508 32 1 0 -1.542633 -2.019848 1.054488 33 1 0 -0.300449 1.052194 1.158484 34 1 0 -1.726035 0.385130 1.988275 35 1 0 -0.126064 -2.143106 -1.657133 36 1 0 -1.792348 -2.676712 -1.350646 37 1 0 -0.432894 -3.524761 -0.586504 38 1 0 -0.969623 1.204757 -1.298569 39 1 0 -2.689637 0.037787 -2.525144 40 1 0 -5.988796 -1.215298 0.951098 41 1 0 -5.101282 -0.239688 -3.142953 42 1 0 -3.649753 2.040214 2.217954 43 1 0 3.081134 -1.233108 3.242842 44 1 0 -2.880749 4.322622 -1.178489 45 1 0 5.131369 -1.047064 2.236263 46 1 0 3.035138 -0.032062 -1.374360 47 1 0 7.254507 -0.322909 1.220350 48 1 0 5.179374 0.688140 -2.412218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443485 0.000000 3 F 8.753984 4.686091 0.000000 4 O 4.558923 4.266601 6.299782 0.000000 5 N 4.998830 3.442586 6.054510 2.947404 0.000000 6 N 2.562469 5.324251 8.682631 3.059107 4.796729 7 N 5.879779 4.574030 6.348970 2.793784 1.350469 8 N 7.090671 4.602931 5.845307 4.737501 2.188791 9 N 9.348451 12.788379 15.667161 9.403142 11.027973 10 C 3.819706 2.890554 5.668712 1.407305 2.451573 11 C 2.841766 3.120807 6.367645 2.394353 3.813484 12 C 3.595579 2.907617 6.363841 2.406878 1.443882 13 C 4.992522 2.372978 4.137125 2.422794 2.827204 14 C 3.952140 4.147234 6.399761 2.816482 4.995619 15 C 1.750776 4.153394 7.826522 2.989374 4.285520 16 C 5.224036 1.355136 3.593891 3.736508 3.319292 17 C 6.226582 3.619240 3.615195 2.750176 3.604290 18 C 2.538183 6.239456 9.936001 4.302075 5.611452 19 C 6.539883 2.339395 2.347080 4.867658 4.348021 20 C 7.383136 4.115795 2.357955 4.138651 4.572130 21 C 5.877044 3.475898 5.731607 4.168552 1.341924 22 C 1.713894 5.995714 10.129637 5.049025 5.793261 23 C 7.492601 3.596909 1.341143 4.996333 4.860666 24 C 3.977811 7.603906 11.070415 5.075731 6.564108 25 C 7.021212 5.092437 6.191991 3.991662 2.086440 26 C 4.708228 8.708386 12.385853 6.452657 7.719715 27 C 4.964738 8.000435 10.973658 4.764834 6.605803 28 C 6.082118 9.973174 13.472178 7.362945 8.731221 29 C 6.284173 9.359045 12.180602 5.932670 7.760053 30 C 6.762408 10.268870 13.382239 7.143037 8.752150 31 C 8.187732 11.653931 14.629082 8.365084 9.987761 32 H 2.799489 2.380467 6.075046 3.308997 4.055028 33 H 3.259620 3.880117 7.413362 2.557685 2.075297 34 H 3.275444 2.287054 6.392476 3.354552 2.058628 35 H 4.394586 4.987534 6.952228 2.517432 5.172427 36 H 4.823998 3.969109 5.469441 3.103877 5.121490 37 H 3.893222 4.672192 7.092067 3.844781 5.910825 38 H 5.153863 4.562924 6.350558 0.976455 2.469517 39 H 6.420449 4.494241 4.502813 2.327724 3.852889 40 H 6.956517 2.578315 2.610069 5.840513 5.032544 41 H 8.336566 5.200119 2.599406 4.761609 5.389339 42 H 5.765095 3.044197 5.746478 4.830975 2.129330 43 H 2.451460 6.803925 11.090198 6.082889 6.595916 44 H 7.966704 6.094440 6.628046 4.585487 3.127499 45 H 4.442548 8.700160 12.643260 6.964333 7.988919 46 H 4.885517 7.361777 10.034234 3.819580 5.919176 47 H 6.788878 10.843510 14.476038 8.409290 9.655108 48 H 7.107343 9.824852 12.281517 6.083358 8.049568 6 7 8 9 10 6 N 0.000000 7 N 5.103204 0.000000 8 N 6.963762 2.256432 0.000000 9 N 7.600624 10.649579 12.757212 0.000000 10 C 3.181541 2.946480 4.380437 10.282209 0.000000 11 C 2.481472 4.441093 5.821830 10.018448 1.556813 12 C 3.542377 2.417774 3.596315 10.326850 1.549606 13 C 4.625547 3.312488 4.120320 11.714472 1.531716 14 C 3.005887 5.362951 6.863227 10.067709 2.545497 15 C 1.296140 4.891761 6.455068 8.858929 2.527481 16 C 5.494204 4.140871 4.273514 12.836683 2.570995 17 C 5.437152 3.609932 4.433651 12.073918 2.543586 18 C 1.375197 5.967501 7.768280 6.859861 4.373476 19 C 6.826181 5.034093 4.723741 14.127938 3.861135 20 C 6.779563 4.595395 4.869369 13.426098 3.838689 21 C 6.039339 2.199213 1.322424 12.292810 3.504601 22 C 2.313879 6.416321 7.924827 7.771257 4.749341 23 C 7.357384 5.200961 4.985942 14.373149 4.327580 24 C 2.447093 6.680369 8.640829 5.392371 5.469676 25 C 6.416077 1.323813 1.353091 11.770691 4.038213 26 C 3.732654 7.887045 9.767120 4.832299 6.770294 27 C 2.823602 6.444521 8.575361 4.834664 5.503620 28 C 4.867318 8.737906 10.700412 3.509382 7.860369 29 C 4.207661 7.456284 9.620765 3.511748 6.795062 30 C 5.060684 8.548531 10.636577 2.592396 7.874580 31 C 6.455771 9.677370 11.782377 1.163117 9.189407 32 H 3.327603 4.928401 5.928495 10.927493 2.141949 33 H 2.962243 2.713230 4.211470 9.347395 2.162824 34 H 3.982559 3.298021 3.918900 10.980880 2.202739 35 H 2.758508 5.284888 7.046354 9.259456 2.814432 36 H 4.038095 5.455709 6.747074 11.014374 2.760775 37 H 3.258832 6.373952 7.828262 10.149535 3.496716 38 H 3.740502 1.953301 4.042311 9.572333 1.929180 39 H 5.193235 3.523886 4.778971 11.347637 2.703759 40 H 7.570603 5.853360 5.242612 14.984721 4.725327 41 H 7.517231 5.192415 5.483855 13.818888 4.710511 42 H 6.371653 3.226844 2.152265 12.903556 3.902736 43 H 3.357239 7.251084 8.663003 7.742009 5.762912 44 H 7.132968 2.102480 2.148238 11.960889 4.873173 45 H 4.091730 8.321632 10.052765 5.636732 7.076950 46 H 2.444743 5.667251 7.853643 5.657752 4.703850 47 H 5.835229 9.704719 11.608645 3.487455 8.849248 48 H 4.842000 7.573324 9.788578 3.491752 7.115572 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529643 3.903105 3.068517 0.000000 15 C 1.502261 2.881079 3.850548 2.488145 0.000000 16 C 3.168107 3.068562 1.394853 3.851800 4.482291 17 C 3.550557 3.642472 1.395775 3.601661 4.884645 18 C 3.663709 4.373633 5.853219 4.278159 2.216762 19 C 4.447355 4.371851 2.449456 4.873489 5.823138 20 C 4.730512 4.799566 2.439733 4.669547 6.144468 21 C 4.799525 2.524810 3.397128 5.990147 5.388673 22 C 3.912754 4.485396 6.146257 4.781226 2.437355 23 C 5.070583 5.068840 2.795994 5.193443 6.515970 24 C 4.920836 5.486469 6.971304 5.317297 3.576346 25 C 5.569214 3.463472 4.003484 6.467333 6.133065 26 C 6.151733 6.646252 8.278821 6.580470 4.721858 27 C 5.191326 5.704641 6.952373 5.363965 4.109773 28 C 7.340058 7.765140 9.369789 7.652362 5.968853 29 C 6.552473 6.973210 8.216022 6.630103 5.495409 30 C 7.515826 7.910955 9.345826 7.677572 6.295675 31 C 8.889096 9.231028 10.638658 8.981225 7.706391 32 H 1.095297 2.815238 2.628976 2.157688 2.114854 33 H 2.845615 1.092639 3.454805 4.177581 2.610689 34 H 2.741913 1.088946 2.866474 4.219518 3.052870 35 H 2.160986 4.174179 3.533962 1.090877 2.732917 36 H 2.169506 4.237267 2.696321 1.093251 3.441288 37 H 2.165775 4.704276 4.012762 1.093144 2.734629 38 H 3.223606 2.413608 2.709345 3.775492 3.728406 39 H 3.728235 3.887079 2.129099 3.586939 4.898421 40 H 5.167058 5.049547 3.426738 5.665436 6.474268 41 H 5.611496 5.714213 3.426394 5.367363 6.999819 42 H 4.961071 2.863639 3.702399 6.235242 5.549644 43 H 4.950102 5.346895 7.144501 5.831238 3.498585 44 H 6.419992 4.446146 4.796320 7.181424 6.979359 45 H 6.339327 6.845388 8.564272 6.879353 4.850027 46 H 4.532388 5.080778 6.087436 4.612843 3.698061 47 H 8.283567 8.682874 10.364395 8.624580 6.868904 48 H 7.016646 7.394573 8.453137 6.966591 6.129118 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608740 6.747588 0.000000 19 C 1.385581 2.785609 7.972279 0.000000 20 C 2.760894 1.391686 8.091657 2.427681 0.000000 21 C 3.418200 4.103059 6.809807 4.130964 4.722907 22 C 6.634614 7.237749 1.373191 7.995886 8.515457 23 C 2.370772 2.388284 8.606833 1.388908 1.387969 24 C 7.866103 7.703993 1.467808 9.219243 9.080189 25 C 4.583487 4.098610 7.262491 5.181819 4.745933 26 C 9.093467 9.071750 2.508740 10.461129 10.444408 27 C 8.031932 7.449369 2.476685 9.332391 8.826357 28 C 10.276628 10.049847 3.777742 11.634807 11.433418 29 C 9.346393 8.606793 3.756700 10.627017 9.970110 30 C 10.394020 9.846147 4.267507 11.714315 11.222777 31 C 11.732654 11.054492 5.696758 13.036372 12.418706 32 H 2.754101 3.837007 4.316358 3.981994 4.808246 33 H 4.122628 4.470440 3.578359 5.447831 5.721386 34 H 2.913904 4.171441 4.667885 4.197604 5.168459 35 H 4.574478 3.812157 4.068040 5.598460 4.977186 36 H 3.397581 2.968711 5.339140 4.182328 3.826917 37 H 4.575660 4.603045 4.330644 5.541915 5.561467 38 H 3.983907 2.881604 4.847933 5.033957 4.193100 39 H 3.353242 1.084438 6.520221 3.869965 2.151084 40 H 2.154525 3.869361 8.638889 1.083796 3.413688 41 H 3.845355 2.167294 8.855335 3.403135 1.084567 42 H 3.321690 4.597423 7.073038 3.959615 5.097024 43 H 7.551607 8.273536 2.218441 8.904088 9.539434 44 H 5.464854 4.624644 7.983965 5.941424 5.158422 45 H 9.236171 9.481603 2.741120 10.608028 10.829786 46 H 7.248692 6.472824 2.661148 8.503895 7.838991 47 H 11.220537 11.088753 4.656948 12.588048 12.471329 48 H 9.671664 8.674384 4.626699 10.894546 10.001358 21 22 23 24 25 21 C 0.000000 22 C 6.830910 0.000000 23 C 4.712972 8.823591 0.000000 24 C 7.818127 2.537824 9.737701 0.000000 25 C 2.087147 7.641166 5.230772 7.970366 0.000000 26 C 8.919993 3.035044 11.051848 1.402920 9.145335 27 C 7.923273 3.766522 9.658374 1.403105 7.717668 28 C 9.957453 4.416211 12.139254 2.424540 9.969405 29 C 9.072188 4.950324 10.880103 2.424688 8.673002 30 C 10.029397 5.215542 12.065328 2.799977 9.757805 31 C 11.259722 6.621172 13.324545 4.229256 10.837058 32 H 4.794825 4.235885 4.841728 5.688578 5.922446 33 H 3.252363 3.764119 6.105016 4.580774 3.887726 34 H 2.648849 4.459148 5.152742 5.927746 4.131731 35 H 6.298038 4.864041 5.739790 4.855323 6.446915 36 H 5.964621 5.803992 4.337259 6.372018 6.411043 37 H 6.875162 4.702331 5.954265 5.378802 7.495199 38 H 3.676529 5.578213 5.086715 5.514812 3.138915 39 H 4.574336 7.202075 3.376877 7.304544 4.135084 40 H 4.612962 8.512977 2.163377 9.950797 5.907860 41 H 5.540609 9.384138 2.145529 9.744871 5.232632 42 H 1.080805 6.891298 4.799886 8.200869 3.147107 43 H 7.560203 1.081076 9.794800 2.946590 8.434237 44 H 3.132076 8.475679 5.778779 8.555202 1.081067 45 H 9.111708 2.745393 11.316580 2.163512 9.562248 46 H 7.258005 4.022659 8.734267 2.146587 6.942348 47 H 10.845769 5.084065 13.141092 3.409975 10.917021 48 H 9.366034 5.891498 11.014411 3.410213 8.734621 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812627 6.127969 8.077157 7.506249 8.384047 33 H 5.692836 4.836605 6.776292 6.072255 6.942390 34 H 6.976409 6.361802 8.189922 7.671534 8.499656 35 H 6.175508 4.653171 7.112677 5.833084 6.969412 36 H 7.656983 6.333591 8.709465 7.566455 8.673581 37 H 6.515644 5.584482 7.613276 6.829166 7.753757 38 H 6.857546 5.123420 7.696286 6.194131 7.411251 39 H 8.699362 6.870715 9.568421 7.934349 9.231994 40 H 11.136049 10.171206 12.359092 11.493720 12.526811 41 H 11.131785 9.360256 12.045741 10.422742 11.726786 42 H 9.237768 8.468657 10.358257 9.676420 10.560769 43 H 2.933861 4.309153 4.265563 5.311131 5.296180 44 H 9.732509 8.151784 10.447826 8.987466 10.109509 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254311 3.315309 0.000000 34 H 9.860556 2.586409 1.779276 0.000000 35 H 8.209487 3.061822 4.262399 4.716024 0.000000 36 H 9.948450 2.505693 4.735633 4.530747 1.776280 37 H 9.061020 2.487798 4.900105 4.856845 1.774644 38 H 8.573000 4.032777 2.551113 3.470921 3.471073 39 H 10.371394 4.285236 4.506257 4.628189 3.475866 40 H 13.875748 4.519552 6.127138 4.669930 6.483466 41 H 12.857399 5.783724 6.574140 6.173508 5.530231 42 H 11.839560 4.719927 3.649178 2.548087 6.703197 43 H 6.631090 5.175624 4.582822 5.225084 5.926549 44 H 11.093454 6.855921 4.776514 5.183204 7.044361 45 H 4.584413 6.847277 5.922258 7.009754 6.633283 46 H 4.601479 5.550368 4.326320 5.843811 3.811780 47 H 2.671109 8.960848 7.679329 9.041082 8.128091 48 H 2.673002 8.033469 6.550642 8.193951 6.060840 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968045 4.812842 0.000000 39 H 3.090805 4.641440 2.413452 0.000000 40 H 5.004392 6.210144 6.009140 4.953679 0.000000 41 H 4.483358 6.254677 4.749608 2.504938 4.301250 42 H 6.199536 7.012996 4.499668 5.237224 4.204094 43 H 6.850909 5.680137 6.555626 8.257520 9.355001 44 H 7.085543 8.241593 3.658948 4.495532 6.698034 45 H 7.966148 6.713271 7.401881 9.220414 11.195446 46 H 5.504484 4.984667 4.192085 5.839711 9.393572 47 H 9.695153 8.521309 8.735848 10.632254 13.276066 48 H 7.813710 7.251159 6.270349 7.896647 11.817910 41 42 43 44 45 41 H 0.000000 42 H 6.003683 0.000000 43 H 10.426754 7.554461 0.000000 44 H 5.441007 4.163721 9.271372 0.000000 45 H 11.588570 9.308046 2.291566 10.231719 0.000000 46 H 8.329007 7.866817 4.771078 7.348425 4.296628 47 H 13.103849 11.201895 4.726095 11.404332 2.462559 48 H 10.348271 10.060819 6.330364 8.927324 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864660 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3653436095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3109996820 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3617 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1470. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1332 231. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000583 -0.000001797 -0.000000692 2 9 0.000000145 -0.000000250 0.000000349 3 9 -0.000000299 0.000000896 0.000000890 4 8 -0.000000443 0.000000309 0.000000210 5 7 0.000000271 -0.000000125 0.000001091 6 7 0.000000128 -0.000000721 -0.000000677 7 7 0.000000601 0.000000807 0.000001686 8 7 0.000001115 0.000000802 0.000002283 9 7 -0.000000225 -0.000000141 -0.000001089 10 6 0.000000007 0.000000064 0.000000180 11 6 -0.000000175 -0.000000021 -0.000000294 12 6 0.000000169 -0.000000108 0.000000509 13 6 -0.000000018 0.000000352 0.000000156 14 6 -0.000000257 0.000000358 -0.000000550 15 6 -0.000000031 0.000000519 -0.000000329 16 6 0.000000062 0.000000122 0.000000343 17 6 -0.000000157 0.000000723 0.000000685 18 6 0.000000046 -0.000000800 -0.000000812 19 6 0.000000094 0.000000303 0.000000738 20 6 -0.000000269 0.000000952 0.000000658 21 6 0.000000017 -0.000000526 0.000000763 22 6 0.000000167 -0.000000159 -0.000000565 23 6 -0.000000314 0.000000726 0.000000648 24 6 0.000000083 -0.000000532 -0.000000788 25 6 -0.000000766 -0.000000468 0.000000692 26 6 0.000000149 -0.000000703 -0.000000970 27 6 -0.000000157 -0.000000090 -0.000000677 28 6 0.000000114 -0.000000711 -0.000000951 29 6 -0.000000291 0.000000043 -0.000000778 30 6 -0.000000150 -0.000000297 -0.000000951 31 6 0.000000044 -0.000000119 -0.000001086 32 1 0.000000116 -0.000000274 -0.000000371 33 1 0.000000261 -0.000000330 0.000000370 34 1 0.000000377 -0.000000399 0.000000389 35 1 -0.000000409 0.000000477 -0.000000584 36 1 -0.000000387 0.000000530 -0.000000436 37 1 -0.000000336 0.000000186 -0.000000925 38 1 -0.000000163 0.000000382 0.000000448 39 1 -0.000000370 0.000000929 0.000000464 40 1 0.000000043 0.000000136 0.000000627 41 1 -0.000000529 0.000001255 0.000000754 42 1 0.000000568 -0.000000381 0.000001136 43 1 0.000000406 -0.000001101 -0.000000807 44 1 0.000000179 0.000000559 0.000001752 45 1 0.000000306 -0.000000975 -0.000001119 46 1 -0.000000199 0.000000148 -0.000000474 47 1 0.000000207 -0.000000854 -0.000001252 48 1 -0.000000308 0.000000303 -0.000000645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002283 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000698 RMS 0.000000125 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= 4.46D-11 DEPred=-3.06D-11 R=-1.46D+00 Trust test=-1.46D+00 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-4.40468710D-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= 2.19664430D-03 Quartic linear search produced a step of -0.78859. Iteration 1 RMS(Cart)= 0.00003460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 -0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 -0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 0.00000 -0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 -0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 -0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 -0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 -0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 -0.00000 -0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 -0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 -0.00000 -0.00000 0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 -0.00000 0.00000 0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 -0.00000 -0.00000 0.00000 -0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 -0.00000 -0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 0.00000 -0.00000 0.00000 0.00000 2.63589 R25 2.63763 -0.00000 -0.00000 0.00000 -0.00000 2.63763 R26 2.06146 0.00000 -0.00000 0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 -0.00000 0.00000 -0.00000 2.06595 R28 2.06574 0.00000 -0.00000 0.00000 0.00000 2.06574 R29 2.61837 -0.00000 -0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 -0.00000 -0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59495 0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 0.00000 0.00000 -0.00000 0.00000 2.04808 R36 2.62288 0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04953 0.00000 0.00000 -0.00000 0.00000 2.04954 R38 2.04242 -0.00000 -0.00000 0.00000 -0.00000 2.04242 R39 2.04294 -0.00000 -0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 -0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 -0.00000 -0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 0.00000 -0.00000 0.00000 -0.00000 2.61995 R46 2.05021 -0.00000 -0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 -0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 0.00000 -0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 0.00000 -0.00000 0.00000 -0.00000 2.05108 R51 2.70095 0.00000 -0.00000 0.00000 -0.00000 2.70095 A1 1.56047 -0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.149934D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664419 2.622760 2 9 0 -3.555850 -0.969119 1.768340 3 9 0 -6.961813 -0.892974 -1.449279 4 8 0 -0.770955 0.251598 -1.224666 5 7 0 -2.109156 1.983784 0.749150 6 7 0 1.548943 -1.080071 0.259548 7 7 0 -1.832914 2.689722 -0.368486 8 7 0 -3.694819 3.487522 0.625653 9 7 0 8.590530 0.980001 -1.725802 10 6 0 -1.492859 -0.226081 -0.115079 11 6 0 -0.877929 -1.596627 0.293735 12 6 0 -1.355121 0.789130 1.047528 13 6 0 -2.971501 -0.419443 -0.464913 14 6 0 -0.803468 -2.546276 -0.903106 15 6 0 0.481906 -1.425989 0.908974 16 6 0 -3.932427 -0.776897 0.480848 17 6 0 -3.422349 -0.231623 -1.772447 18 6 0 2.645810 -0.977214 1.082634 19 6 0 -5.275402 -0.941784 0.182413 20 6 0 -4.759813 -0.387366 -2.124192 21 6 0 -3.227285 2.461599 1.316812 22 6 0 2.399121 -1.256232 2.404355 23 6 0 -5.667105 -0.739835 -1.134725 24 6 0 3.931034 -0.573825 0.499594 25 6 0 -2.812048 3.580251 -0.395607 26 6 0 5.129822 -0.655431 1.223770 27 6 0 3.964131 -0.089768 -0.816954 28 6 0 6.329461 -0.255631 0.656746 29 6 0 5.158994 0.311253 -1.394573 30 6 0 6.349581 0.232048 -0.658454 31 6 0 7.584881 0.644225 -1.247509 32 1 0 -1.542634 -2.019850 1.054475 33 1 0 -0.300443 1.052194 1.158482 34 1 0 -1.726021 0.385125 1.988282 35 1 0 -0.126061 -2.143092 -1.657144 36 1 0 -1.792347 -2.676694 -1.350665 37 1 0 -0.432897 -3.524753 -0.586525 38 1 0 -0.969628 1.204767 -1.298565 39 1 0 -2.689635 0.037793 -2.525143 40 1 0 -5.988798 -1.215283 0.951098 41 1 0 -5.101280 -0.239680 -3.142953 42 1 0 -3.649759 2.040189 2.217961 43 1 0 3.081136 -1.233153 3.242836 44 1 0 -2.880765 4.322621 -1.178468 45 1 0 5.131354 -1.046949 2.236306 46 1 0 3.035156 -0.032172 -1.374399 47 1 0 7.254491 -0.322799 1.220390 48 1 0 5.179391 0.688029 -2.412259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443494 0.000000 3 F 8.753985 4.686091 0.000000 4 O 4.558933 4.266600 6.299780 0.000000 5 N 4.998847 3.442573 6.054512 2.947406 0.000000 6 N 2.562469 5.324253 8.682630 3.059110 4.796728 7 N 5.879799 4.574019 6.348971 2.793788 1.350469 8 N 7.090689 4.602901 5.845283 4.737496 2.188791 9 N 9.348453 12.788380 15.667160 9.403143 11.027976 10 C 3.819714 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120815 6.367643 2.394353 3.813485 12 C 3.595595 2.907614 6.363845 2.406878 1.443882 13 C 4.992526 2.372978 4.137125 2.422793 2.827205 14 C 3.952133 4.147246 6.399760 2.816480 4.995620 15 C 1.750776 4.153398 7.826520 2.989378 4.285522 16 C 5.224042 1.355136 3.593890 3.736507 3.319287 17 C 6.226584 3.619240 3.615195 2.750174 3.604297 18 C 2.538183 6.239459 9.936001 4.302080 5.611455 19 C 6.539887 2.339395 2.347080 4.867657 4.348017 20 C 7.383137 4.115794 2.357955 4.138649 4.572136 21 C 5.877061 3.475869 5.731590 4.168546 1.341924 22 C 1.713894 5.995718 10.129637 5.049033 5.793269 23 C 7.492603 3.596909 1.341143 4.996331 4.860668 24 C 3.977812 7.603907 11.070415 5.075735 6.564109 25 C 7.021231 5.092414 6.191972 3.991658 2.086440 26 C 4.708228 8.708379 12.385850 6.452652 7.719684 27 C 4.964741 8.000445 10.973661 4.764850 6.605840 28 C 6.082119 9.973168 13.472175 7.362940 8.731195 29 C 6.284176 9.359053 12.180604 5.932682 7.760084 30 C 6.762411 10.268871 13.382239 7.143039 8.752152 31 C 8.187734 11.653931 14.629081 8.365086 9.987763 32 H 2.799488 2.380478 6.075042 3.308996 4.055029 33 H 3.259645 3.880118 7.413364 2.557681 2.075297 34 H 3.275454 2.287057 6.392486 3.354552 2.058628 35 H 4.394579 4.987545 6.952231 2.517432 5.172429 36 H 4.823993 3.969124 5.469440 3.103871 5.121489 37 H 3.893209 4.672204 7.092062 3.844780 5.910825 38 H 5.153879 4.562919 6.350553 0.976454 2.469520 39 H 6.420451 4.494241 4.502813 2.327721 3.852900 40 H 6.956523 2.578316 2.610068 5.840512 5.032538 41 H 8.336566 5.200119 2.599406 4.761606 5.389348 42 H 5.765109 3.044161 5.746460 4.830968 2.129329 43 H 2.451459 6.803928 11.090198 6.082899 6.595929 44 H 7.966724 6.094418 6.628026 4.585483 3.127499 45 H 4.442547 8.700148 12.643257 6.964324 7.988865 46 H 4.885521 7.361796 10.034241 3.819610 5.919246 47 H 6.788877 10.843498 14.476034 8.409281 9.655065 48 H 7.107347 9.824866 12.281521 6.083376 8.049621 6 7 8 9 10 6 N 0.000000 7 N 5.103207 0.000000 8 N 6.963761 2.256432 0.000000 9 N 7.600623 10.649584 12.757226 0.000000 10 C 3.181541 2.946482 4.380428 10.282208 0.000000 11 C 2.481473 4.441095 5.821822 10.018446 1.556813 12 C 3.542374 2.417774 3.596315 10.326847 1.549607 13 C 4.625546 3.312489 4.120303 11.714472 1.531716 14 C 3.005887 5.362952 6.863216 10.067704 2.545497 15 C 1.296140 4.891766 6.455067 8.858929 2.527482 16 C 5.494206 4.140866 4.273487 12.836684 2.570995 17 C 5.437150 3.609941 4.433640 12.073917 2.543586 18 C 1.375198 5.967507 7.768287 6.859862 4.373477 19 C 6.826182 5.034089 4.723712 14.127938 3.861135 20 C 6.779561 4.595402 4.869355 13.426097 3.838689 21 C 6.039337 2.199213 1.322424 12.292819 3.504593 22 C 2.313879 6.416333 7.924840 7.771261 4.749344 23 C 7.357384 5.200962 4.985919 14.373148 4.327580 24 C 2.447093 6.680374 8.640837 5.392371 5.469677 25 C 6.416079 1.323813 1.353091 11.770706 4.038207 26 C 3.732659 7.887017 9.767093 4.832299 6.770286 27 C 2.823595 6.444566 8.575409 4.834664 5.503631 28 C 4.867321 8.737881 10.700390 3.509382 7.860361 29 C 4.207656 7.456323 9.620811 3.511749 6.795071 30 C 5.060683 8.548536 10.636589 2.592396 7.874580 31 C 6.455770 9.677376 11.782390 1.163117 9.189407 32 H 3.327603 4.928403 5.928485 10.927492 2.141949 33 H 2.962239 2.713227 4.211475 9.347390 2.162823 34 H 3.982551 3.298021 3.918901 10.980871 2.202740 35 H 2.758507 5.284892 7.046347 9.259448 2.814433 36 H 4.038094 5.455708 6.747058 11.014367 2.760774 37 H 3.258834 6.373954 7.828251 10.149532 3.496716 38 H 3.740507 1.953306 4.042308 9.572339 1.929180 39 H 5.193232 3.523900 4.778969 11.347635 2.703759 40 H 7.570605 5.853353 5.242578 14.984722 4.725328 41 H 7.517229 5.192426 5.483845 13.818886 4.710510 42 H 6.371648 3.226844 2.152265 12.903563 3.902726 43 H 3.357239 7.251102 8.663023 7.742018 5.762917 44 H 7.132971 2.102480 2.148239 11.960907 4.873168 45 H 4.091741 8.321580 10.052710 5.636730 7.076938 46 H 2.444730 5.667334 7.853726 5.657753 4.703872 47 H 5.835234 9.704676 11.608603 3.487455 8.849236 48 H 4.841992 7.573388 9.788650 3.491753 7.115586 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518800 2.522065 0.000000 14 C 1.529643 3.903106 3.068517 0.000000 15 C 1.502261 2.881080 3.850548 2.488144 0.000000 16 C 3.168110 3.068562 1.394853 3.851806 4.482293 17 C 3.550552 3.642476 1.395775 3.601654 4.884643 18 C 3.663710 4.373632 5.853220 4.278158 2.216762 19 C 4.447357 4.371852 2.449455 4.873494 5.823139 20 C 4.730508 4.799571 2.439733 4.669540 6.144465 21 C 4.799517 2.524810 3.397113 5.990137 5.388671 22 C 3.912754 4.485401 6.146258 4.781223 2.437354 23 C 5.070582 5.068843 2.795994 5.193442 6.515969 24 C 4.920836 5.486466 6.971305 5.317296 3.576347 25 C 5.569208 3.463471 4.003471 6.467324 6.133067 26 C 6.151739 6.646226 8.278815 6.580489 4.721862 27 C 5.191320 5.704665 6.952382 5.363941 4.109769 28 C 7.340062 7.765117 9.369783 7.652376 5.968856 29 C 6.552468 6.973229 8.216029 6.630081 5.495406 30 C 7.515825 7.910952 9.345826 7.677569 6.295675 31 C 8.889095 9.231026 10.638658 8.981220 7.706390 32 H 1.095297 2.815241 2.628974 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177579 2.610693 34 H 2.741914 1.088946 2.866481 4.219519 3.052865 35 H 2.160986 4.174179 3.533965 1.090877 2.732915 36 H 2.169506 4.237268 2.696321 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709341 3.775490 3.728412 39 H 3.728228 3.887084 2.129099 3.586927 4.898417 40 H 5.167062 5.049548 3.426738 5.665444 6.474271 41 H 5.611491 5.714219 3.426394 5.367354 6.999815 42 H 4.961060 2.863638 3.702382 6.235230 5.549639 43 H 4.950101 5.346904 7.144503 5.831232 3.498584 44 H 6.419987 4.446145 4.796307 7.181416 6.979361 45 H 6.339339 6.845345 8.564263 6.879390 4.850036 46 H 4.532375 5.080827 6.087452 4.612795 3.698053 47 H 8.283573 8.682839 10.364386 8.624604 6.868909 48 H 7.016637 7.394606 8.453147 6.966555 6.129113 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608742 6.747588 0.000000 19 C 1.385581 2.785608 7.972280 0.000000 20 C 2.760894 1.391686 8.091657 2.427681 0.000000 21 C 3.418175 4.103051 6.809811 4.130940 4.722897 22 C 6.634616 7.237749 1.373191 7.995887 8.515457 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866104 7.703993 1.467808 9.219244 9.080189 25 C 4.583466 4.098603 7.262500 5.181797 4.745923 26 C 9.093462 9.071745 2.508741 10.461124 10.444405 27 C 8.031940 7.449374 2.476685 9.332397 8.826360 28 C 10.276623 10.049843 3.777743 11.634803 11.433414 29 C 9.346400 8.606796 3.756700 10.627022 9.970112 30 C 10.394021 9.846146 4.267508 11.714315 11.222776 31 C 11.732654 11.054491 5.696758 13.036372 12.418705 32 H 2.754104 3.837001 4.316358 3.981994 4.808240 33 H 4.122629 4.470440 3.578359 5.447833 5.721387 34 H 2.913911 4.171450 4.667877 4.197613 5.168470 35 H 4.574486 3.812154 4.068037 5.598467 4.977184 36 H 3.397589 2.968700 5.339139 4.182334 3.826908 37 H 4.575664 4.603035 4.330645 5.541917 5.561458 38 H 3.983903 2.881601 4.847942 5.033952 4.193096 39 H 3.353242 1.084438 6.520220 3.869964 2.151084 40 H 2.154526 3.869361 8.638891 1.083796 3.413687 41 H 3.845355 2.167294 8.855334 3.403135 1.084567 42 H 3.321662 4.597413 7.073039 3.959588 5.097013 43 H 7.551609 8.273538 2.218442 8.904089 9.539435 44 H 5.464834 4.624637 7.983976 5.941401 5.158410 45 H 9.236162 9.481598 2.741123 10.608021 10.829782 46 H 7.248707 6.472835 2.661147 8.503907 7.838998 47 H 11.220528 11.088746 4.656949 12.588040 12.471323 48 H 9.671675 8.674391 4.626699 10.894555 10.001362 21 22 23 24 25 21 C 0.000000 22 C 6.830920 0.000000 23 C 4.712955 8.823591 0.000000 24 C 7.818131 2.537825 9.737701 0.000000 25 C 2.087147 7.641181 5.230755 7.970375 0.000000 26 C 8.919965 3.035041 11.051845 1.402920 9.145310 27 C 7.923314 3.766528 9.658379 1.403105 7.717719 28 C 9.957430 4.416210 12.139251 2.424540 9.969384 29 C 9.072225 4.950330 10.880107 2.424689 8.673050 30 C 10.029404 5.215546 12.065328 2.799978 9.757818 31 C 11.259730 6.621175 13.324544 4.229257 10.837072 32 H 4.794816 4.235885 4.841725 5.688579 5.922439 33 H 3.252368 3.764130 6.105017 4.580771 3.887728 34 H 2.648850 4.459144 5.152752 5.927735 4.131732 35 H 6.298031 4.864036 5.739793 4.855320 6.446911 36 H 5.964608 5.803989 4.337258 6.372017 6.411029 37 H 6.875152 4.702327 5.954261 5.378803 7.495191 38 H 3.676526 5.578226 5.086710 5.514820 3.138912 39 H 4.574334 7.202076 3.376877 7.304544 4.135084 40 H 4.612935 8.512979 2.163376 9.950798 5.907834 41 H 5.540603 9.384137 2.145529 9.744870 5.232625 42 H 1.080805 6.891305 4.799868 8.200870 3.147107 43 H 7.560220 1.081076 9.794801 2.946594 8.434260 44 H 3.132076 8.475696 5.778760 8.555213 1.081067 45 H 9.111654 2.745385 11.316576 2.163513 9.562196 46 H 7.258077 4.022667 8.734276 2.146586 6.942436 47 H 10.845727 5.084062 13.141086 3.409975 10.916980 48 H 9.366095 5.891505 11.014417 3.410213 8.734697 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812634 6.127963 8.077161 7.506244 8.384047 33 H 5.692805 4.836633 6.776265 6.072276 6.942385 34 H 6.976376 6.361816 8.189893 7.671545 8.499647 35 H 6.175525 4.653142 7.112689 5.833057 6.969406 36 H 7.657000 6.333567 8.709477 7.566432 8.673576 37 H 6.515675 5.584450 7.613302 6.829138 7.753757 38 H 6.857536 5.123451 7.696278 6.194157 7.411258 39 H 8.699358 6.870719 9.568417 7.934352 9.231993 40 H 11.136045 10.171214 12.359089 11.493727 12.526812 41 H 11.131782 9.360258 12.045738 10.422743 11.726785 42 H 9.237739 8.468692 10.358234 9.676453 10.560773 43 H 2.933855 4.309165 4.265563 5.311143 5.296188 44 H 9.732485 8.151838 10.447806 8.987519 10.109525 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395079 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254306 3.315315 0.000000 34 H 9.860546 2.586413 1.779276 0.000000 35 H 8.209480 3.061822 4.262395 4.716025 0.000000 36 H 9.948444 2.505694 4.735631 4.530751 1.776280 37 H 9.061018 2.487796 4.900106 4.856846 1.774644 38 H 8.573006 4.032777 2.551111 3.470923 3.471072 39 H 10.371392 4.285228 4.506257 4.628196 3.475858 40 H 13.875749 4.519556 6.127140 4.669938 6.483475 41 H 12.857398 5.783716 6.574141 6.173518 5.530227 42 H 11.839566 4.719915 3.649184 2.548089 6.703188 43 H 6.631098 5.175622 4.582839 5.225082 5.926542 44 H 11.093471 6.855915 4.776515 5.183205 7.044357 45 H 4.584412 6.847290 5.922206 7.009704 6.633318 46 H 4.601479 5.550357 4.326379 5.843848 3.811721 47 H 2.671109 8.960855 7.679288 9.041040 8.128113 48 H 2.673002 8.033461 6.550678 8.193975 6.060798 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968038 4.812841 0.000000 39 H 3.090787 4.641426 2.413452 0.000000 40 H 5.004402 6.210151 6.009135 4.953679 0.000000 41 H 4.483344 6.254664 4.749605 2.504938 4.301250 42 H 6.199521 7.012982 4.499665 5.237220 4.204063 43 H 6.850904 5.680129 6.555643 8.257522 9.355003 44 H 7.085529 8.241585 3.658945 4.495533 6.698008 45 H 7.966183 6.713329 7.401859 9.220409 11.195440 46 H 5.504439 4.984603 4.192142 5.839721 9.393585 47 H 9.695175 8.521349 8.735830 10.632248 13.276059 48 H 7.813673 7.251112 6.270388 7.896653 11.817920 41 42 43 44 45 41 H 0.000000 42 H 6.003676 0.000000 43 H 10.426755 7.554474 0.000000 44 H 5.441000 4.163721 9.271397 0.000000 45 H 11.588569 9.307992 2.291543 10.231668 0.000000 46 H 8.329011 7.866880 4.771092 7.348518 4.296628 47 H 13.103845 11.201854 4.726090 11.404291 2.462557 48 H 10.348273 10.060873 6.330380 8.927408 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864662 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3653899203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3110459699 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= 0.000000 -0.000000 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 -0.000001 -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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1464. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3024 2443. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1464. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2527 2062. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000319 -0.000000938 -0.000000575 2 9 0.000000191 -0.000000274 0.000000351 3 9 -0.000000456 0.000000885 0.000000826 4 8 -0.000000234 0.000000317 0.000000145 5 7 -0.000000186 -0.000000160 0.000000927 6 7 -0.000000251 -0.000000394 -0.000000433 7 7 0.000000287 0.000000194 0.000000998 8 7 0.000000486 -0.000000014 0.000001680 9 7 -0.000000373 -0.000000197 -0.000001008 10 6 -0.000000172 0.000000150 0.000000292 11 6 0.000000051 0.000000004 -0.000000322 12 6 0.000000473 -0.000000263 0.000000400 13 6 -0.000000139 0.000000350 0.000000280 14 6 -0.000000356 0.000000302 -0.000000533 15 6 0.000000197 -0.000000270 -0.000000661 16 6 0.000000258 0.000000132 0.000000365 17 6 -0.000000217 0.000000778 0.000000604 18 6 0.000000164 -0.000000588 -0.000000731 19 6 -0.000000217 0.000000303 0.000000525 20 6 -0.000000340 0.000000944 0.000000618 21 6 0.000000593 -0.000000012 0.000001288 22 6 0.000000202 -0.000000730 -0.000000583 23 6 -0.000000021 0.000000729 0.000000857 24 6 0.000000083 -0.000000432 -0.000000799 25 6 0.000000075 0.000000337 0.000001568 26 6 0.000000284 -0.000000787 -0.000001037 27 6 -0.000000167 0.000000074 -0.000000660 28 6 -0.000000002 -0.000000658 -0.000001088 29 6 -0.000000159 0.000000004 -0.000000707 30 6 -0.000000164 -0.000000313 -0.000000899 31 6 0.000000136 -0.000000070 -0.000001177 32 1 0.000000061 -0.000000212 -0.000000291 33 1 0.000000266 -0.000000279 0.000000423 34 1 0.000000274 -0.000000463 0.000000358 35 1 -0.000000411 0.000000474 -0.000000575 36 1 -0.000000373 0.000000494 -0.000000448 37 1 -0.000000323 0.000000185 -0.000000972 38 1 -0.000000091 0.000000495 0.000000526 39 1 -0.000000394 0.000000918 0.000000485 40 1 0.000000116 0.000000128 0.000000684 41 1 -0.000000523 0.000001260 0.000000763 42 1 0.000000490 -0.000000374 0.000001105 43 1 0.000000499 -0.000001094 -0.000000818 44 1 0.000000110 0.000000538 0.000001737 45 1 0.000000308 -0.000001067 -0.000001091 46 1 -0.000000219 0.000000161 -0.000000524 47 1 0.000000208 -0.000000896 -0.000001219 48 1 -0.000000343 0.000000329 -0.000000650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001737 RMS 0.000000596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000049 Search for a local minimum. Step number 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= -3.87D-11 DEPred=-4.15D-11 R= 9.31D-01 Trust test= 9.31D-01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-3.98974174D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664408D-03 Quartic linear search produced a step of -0.19623. Iteration 1 RMS(Cart)= 0.00001293 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 -0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 -0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 -0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 -0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 -0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 -0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 -0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 -0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 -0.00000 -0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 0.00000 2.05781 R24 2.63589 -0.00000 -0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 0.00000 -0.00000 0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 0.00000 -0.00000 0.00000 0.00000 2.62991 R31 2.04929 -0.00000 -0.00000 -0.00000 -0.00000 2.04929 R32 2.59496 0.00000 -0.00000 0.00000 0.00000 2.59496 R33 2.77375 0.00000 -0.00000 0.00000 0.00000 2.77375 R34 2.62466 -0.00000 -0.00000 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3.13945 0.00000 0.00000 0.00000 0.00000 3.13945 D101 -3.12983 0.00000 0.00000 0.00000 0.00000 -3.12983 D102 0.02595 0.00000 0.00000 0.00000 0.00000 0.02595 D103 0.00896 0.00000 0.00000 0.00000 0.00000 0.00896 D104 -3.11845 0.00000 0.00000 0.00000 0.00000 -3.11844 D105 3.13140 -0.00000 -0.00000 -0.00000 -0.00000 3.13140 D106 -0.00691 -0.00000 -0.00000 -0.00000 -0.00000 -0.00692 D107 -0.00746 -0.00000 -0.00000 -0.00000 -0.00000 -0.00746 D108 3.13741 -0.00000 -0.00000 -0.00000 -0.00000 3.13741 D109 -0.00434 -0.00000 -0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13922 D111 3.12324 -0.00000 -0.00000 -0.00000 -0.00000 3.12324 D112 -0.01164 -0.00000 -0.00000 -0.00000 -0.00000 -0.01164 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13818 D115 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D116 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D117 -0.00189 -0.00000 -0.00000 -0.00000 -0.00000 -0.00189 D118 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D119 3.13304 -0.00000 -0.00000 -0.00000 -0.00000 3.13304 D120 -0.00560 -0.00000 -0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.812422D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748935 -1.664413 2.622764 2 9 0 -3.555852 -0.969126 1.768339 3 9 0 -6.961813 -0.892979 -1.449282 4 8 0 -0.770956 0.251592 -1.224667 5 7 0 -2.109158 1.983784 0.749143 6 7 0 1.548943 -1.080075 0.259549 7 7 0 -1.832915 2.689718 -0.368494 8 7 0 -3.694807 3.487537 0.625654 9 7 0 8.590528 0.980006 -1.725802 10 6 0 -1.492861 -0.226084 -0.115079 11 6 0 -0.877929 -1.596630 0.293739 12 6 0 -1.355125 0.789130 1.047526 13 6 0 -2.971501 -0.419448 -0.464913 14 6 0 -0.803469 -2.546282 -0.903099 15 6 0 0.481906 -1.425990 0.908976 16 6 0 -3.932427 -0.776903 0.480847 17 6 0 -3.422348 -0.231627 -1.772448 18 6 0 2.645810 -0.977213 1.082635 19 6 0 -5.275403 -0.941790 0.182411 20 6 0 -4.759812 -0.387370 -2.124193 21 6 0 -3.227278 2.461611 1.316812 22 6 0 2.399120 -1.256220 2.404359 23 6 0 -5.667105 -0.739840 -1.134728 24 6 0 3.931033 -0.573824 0.499594 25 6 0 -2.812042 3.580254 -0.395613 26 6 0 5.129825 -0.655453 1.223762 27 6 0 3.964127 -0.089746 -0.816947 28 6 0 6.329463 -0.255652 0.656738 29 6 0 5.158989 0.311276 -1.394565 30 6 0 6.349580 0.232050 -0.658454 31 6 0 7.584879 0.644229 -1.247509 32 1 0 -1.542633 -2.019851 1.054481 33 1 0 -0.300446 1.052193 1.158484 34 1 0 -1.726029 0.385127 1.988279 35 1 0 -0.126063 -2.143098 -1.657140 36 1 0 -1.792348 -2.676702 -1.350657 37 1 0 -0.432896 -3.524757 -0.586517 38 1 0 -0.969629 1.204761 -1.298568 39 1 0 -2.689634 0.037791 -2.525143 40 1 0 -5.988799 -1.215290 0.951096 41 1 0 -5.101279 -0.239683 -3.142955 42 1 0 -3.649751 2.040207 2.217964 43 1 0 3.081134 -1.233130 3.242839 44 1 0 -2.880757 4.322623 -1.178475 45 1 0 5.131360 -1.046990 2.236291 46 1 0 3.035149 -0.032134 -1.374385 47 1 0 7.254496 -0.322836 1.220376 48 1 0 5.179384 0.688069 -2.412244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443496 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558933 4.266601 6.299779 0.000000 5 N 4.998848 3.442580 6.054511 2.947406 0.000000 6 N 2.562469 5.324255 8.682631 3.059112 4.796731 7 N 5.879799 4.574025 6.348970 2.793788 1.350469 8 N 7.090689 4.602920 5.845307 4.737503 2.188791 9 N 9.348453 12.788381 15.667159 9.403143 11.027974 10 C 3.819714 2.890555 5.668712 1.407305 2.451575 11 C 2.841766 3.120813 6.367644 2.394352 3.813486 12 C 3.595596 2.907617 6.363843 2.406878 1.443882 13 C 4.992528 2.372978 4.137125 2.422792 2.827206 14 C 3.952133 4.147242 6.399760 2.816480 4.995620 15 C 1.750776 4.153399 7.826522 2.989377 4.285524 16 C 5.224044 1.355136 3.593891 3.736507 3.319290 17 C 6.226585 3.619240 3.615195 2.750172 3.604294 18 C 2.538183 6.239460 9.936001 4.302080 5.611455 19 C 6.539889 2.339395 2.347080 4.867656 4.348020 20 C 7.383139 4.115795 2.357955 4.138647 4.572133 21 C 5.877062 3.475887 5.731605 4.168552 1.341924 22 C 1.713894 5.995718 10.129638 5.049030 5.793266 23 C 7.492606 3.596909 1.341143 4.996329 4.860667 24 C 3.977812 7.603909 11.070415 5.075735 6.564110 25 C 7.021232 5.092426 6.191982 3.991662 2.086440 26 C 4.708228 8.708384 12.385851 6.452655 7.719696 27 C 4.964740 8.000443 10.973659 4.764845 6.605827 28 C 6.082119 9.973172 13.472176 7.362943 8.731204 29 C 6.284175 9.359052 12.180602 5.932678 7.760072 30 C 6.762410 10.268872 13.382238 7.143039 8.752151 31 C 8.187734 11.653933 14.629080 8.365086 9.987762 32 H 2.799488 2.380476 6.075046 3.308996 4.055031 33 H 3.259642 3.880119 7.413363 2.557685 2.075297 34 H 3.275459 2.287057 6.392482 3.354552 2.058627 35 H 4.394580 4.987541 6.952229 2.517431 5.172429 36 H 4.823994 3.969118 5.469440 3.103872 5.121490 37 H 3.893210 4.672200 7.092065 3.844780 5.910826 38 H 5.153878 4.562921 6.350551 0.976455 2.469519 39 H 6.420451 4.494241 4.502813 2.327719 3.852894 40 H 6.956524 2.578315 2.610068 5.840511 5.032542 41 H 8.336568 5.200119 2.599406 4.761604 5.389343 42 H 5.765111 3.044185 5.746480 4.830974 2.129329 43 H 2.451459 6.803928 11.090198 6.082895 6.595922 44 H 7.966724 6.094430 6.628036 4.585487 3.127499 45 H 4.442547 8.700155 12.643259 6.964329 7.988885 46 H 4.885521 7.361791 10.034237 3.819600 5.919222 47 H 6.788877 10.843505 14.476035 8.409286 9.655080 48 H 7.107346 9.824862 12.281518 6.083370 8.049601 6 7 8 9 10 6 N 0.000000 7 N 5.103209 0.000000 8 N 6.963765 2.256432 0.000000 9 N 7.600624 10.649581 12.757214 0.000000 10 C 3.181543 2.946483 4.380437 10.282209 0.000000 11 C 2.481472 4.441095 5.821831 10.018447 1.556813 12 C 3.542378 2.417774 3.596316 10.326848 1.549607 13 C 4.625547 3.312490 4.120320 11.714471 1.531715 14 C 3.005886 5.362952 6.863227 10.067707 2.545497 15 C 1.296140 4.891766 6.455071 8.858929 2.527482 16 C 5.494207 4.140869 4.273509 12.836684 2.570995 17 C 5.437151 3.609936 4.433655 12.073915 2.543585 18 C 1.375198 5.967507 7.768284 6.859862 4.373477 19 C 6.826183 5.034091 4.723736 14.127938 3.861135 20 C 6.779562 4.595397 4.869373 13.426095 3.838689 21 C 6.039341 2.199213 1.322424 12.292811 3.504600 22 C 2.313879 6.416328 7.924832 7.771260 4.749343 23 C 7.357385 5.200961 4.985942 14.373147 4.327580 24 C 2.447093 6.680373 8.640832 5.392371 5.469677 25 C 6.416082 1.323813 1.353091 11.770697 4.038212 26 C 3.732657 7.887027 9.767099 4.832300 6.770289 27 C 2.823598 6.444550 8.575390 4.834664 5.503628 28 C 4.867320 8.737890 10.700393 3.509382 7.860364 29 C 4.207658 7.456308 9.620791 3.511749 6.795068 30 C 5.060684 8.548534 10.636580 2.592396 7.874580 31 C 6.455771 9.677373 11.782379 1.163117 9.189407 32 H 3.327603 4.928404 5.928496 10.927492 2.141950 33 H 2.962245 2.713229 4.211471 9.347393 2.162824 34 H 3.982558 3.298021 3.918900 10.980876 2.202739 35 H 2.758507 5.284890 7.046356 9.259452 2.814433 36 H 4.038094 5.455708 6.747073 11.014370 2.760774 37 H 3.258832 6.373954 7.828262 10.149534 3.496716 38 H 3.740509 1.953305 4.042313 9.572338 1.929180 39 H 5.193233 3.523893 4.778979 11.347633 2.703758 40 H 7.570605 5.853356 5.242604 14.984722 4.725327 41 H 7.517230 5.192420 5.483862 13.818884 4.710510 42 H 6.371653 3.226844 2.152265 12.903556 3.902735 43 H 3.357239 7.251093 8.663009 7.742015 5.762914 44 H 7.132973 2.102480 2.148238 11.960897 4.873172 45 H 4.091737 8.321599 10.052726 5.636731 7.076943 46 H 2.444735 5.667305 7.853696 5.657752 4.703864 47 H 5.835233 9.704692 11.608612 3.487455 8.849240 48 H 4.841995 7.573364 9.788621 3.491753 7.115581 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068517 0.000000 15 C 1.502261 2.881082 3.850549 2.488144 0.000000 16 C 3.168110 3.068562 1.394853 3.851803 4.482293 17 C 3.550554 3.642473 1.395775 3.601656 4.884644 18 C 3.663710 4.373634 5.853220 4.278159 2.216762 19 C 4.447357 4.371852 2.449455 4.873492 5.823140 20 C 4.730510 4.799568 2.439733 4.669542 6.144466 21 C 4.799524 2.524810 3.397126 5.990146 5.388675 22 C 3.912754 4.485399 6.146257 4.781225 2.437355 23 C 5.070583 5.068842 2.795994 5.193442 6.515970 24 C 4.920836 5.486469 6.971305 5.317297 3.576347 25 C 5.569213 3.463472 4.003479 6.467330 6.133069 26 C 6.151737 6.646236 8.278817 6.580483 4.721861 27 C 5.191322 5.704657 6.952378 5.363950 4.109771 28 C 7.340061 7.765125 9.369785 7.652372 5.968855 29 C 6.552470 6.973222 8.216026 6.630089 5.495407 30 C 7.515825 7.910953 9.345826 7.677570 6.295675 31 C 8.889096 9.231027 10.638658 8.981223 7.706391 32 H 1.095297 2.815241 2.628976 2.157687 2.114853 33 H 2.845616 1.092639 3.454805 4.177580 2.610693 34 H 2.741915 1.088946 2.866478 4.219519 3.052870 35 H 2.160986 4.174179 3.533963 1.090877 2.732915 36 H 2.169506 4.237267 2.696320 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223607 2.413610 2.709341 3.775490 3.728412 39 H 3.728230 3.887080 2.129099 3.586931 4.898418 40 H 5.167061 5.049548 3.426738 5.665441 6.474271 41 H 5.611493 5.714215 3.426394 5.367357 6.999816 42 H 4.961070 2.863639 3.702398 6.235241 5.549645 43 H 4.950101 5.346899 7.144502 5.831236 3.498585 44 H 6.419991 4.446146 4.796315 7.181421 6.979363 45 H 6.339335 6.845362 8.564267 6.879378 4.850033 46 H 4.532380 5.080810 6.087446 4.612812 3.698056 47 H 8.283571 8.682852 10.364389 8.624596 6.868908 48 H 7.016640 7.394594 8.453143 6.966568 6.129115 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608742 6.747588 0.000000 19 C 1.385581 2.785608 7.972281 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418193 4.103061 6.809810 4.130958 4.722909 22 C 6.634616 7.237748 1.373191 7.995888 8.515456 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866105 7.703992 1.467808 9.219244 9.080188 25 C 4.583477 4.098608 7.262498 5.181809 4.745929 26 C 9.093464 9.071746 2.508741 10.461127 10.444406 27 C 8.031937 7.449371 2.476685 9.332395 8.826358 28 C 10.276626 10.049843 3.777743 11.634805 11.433414 29 C 9.346398 8.606793 3.756700 10.627020 9.970110 30 C 10.394021 9.846145 4.267508 11.714315 11.222775 31 C 11.732655 11.054490 5.696758 13.036372 12.418703 32 H 2.754104 3.837004 4.316358 3.981996 4.808244 33 H 4.122629 4.470439 3.578361 5.447833 5.721386 34 H 2.913908 4.171445 4.667883 4.197609 5.168464 35 H 4.574482 3.812154 4.068038 5.598463 4.977184 36 H 3.397585 2.968704 5.339140 4.182331 3.826911 37 H 4.575662 4.603039 4.330644 5.541917 5.561462 38 H 3.983903 2.881597 4.847941 5.033952 4.193093 39 H 3.353242 1.084438 6.520219 3.869965 2.151084 40 H 2.154526 3.869361 8.638891 1.083796 3.413688 41 H 3.845355 2.167294 8.855334 3.403135 1.084567 42 H 3.321685 4.597426 7.073039 3.959612 5.097028 43 H 7.551608 8.273536 2.218441 8.904090 9.539434 44 H 5.464845 4.624642 7.983973 5.941413 5.158417 45 H 9.236166 9.481599 2.741122 10.608025 10.829784 46 H 7.248702 6.472829 2.661148 8.503902 7.838994 47 H 11.220532 11.088748 4.656949 12.588044 12.471324 48 H 9.671671 8.674386 4.626699 10.894551 10.001358 21 22 23 24 25 21 C 0.000000 22 C 6.830914 0.000000 23 C 4.712970 8.823591 0.000000 24 C 7.818129 2.537825 9.737701 0.000000 25 C 2.087147 7.641174 5.230764 7.970372 0.000000 26 C 8.919973 3.035042 11.051846 1.402921 9.145319 27 C 7.923298 3.766526 9.658376 1.403105 7.717700 28 C 9.957435 4.416211 12.139252 2.424540 9.969390 29 C 9.072210 4.950328 10.880104 2.424689 8.673031 30 C 10.029398 5.215545 12.065327 2.799978 9.757811 31 C 11.259724 6.621174 13.324543 4.229257 10.837064 32 H 4.794825 4.235885 4.841728 5.688578 5.922445 33 H 3.252364 3.764125 6.105016 4.580774 3.887727 34 H 2.648849 4.459147 5.152747 5.927742 4.131731 35 H 6.298037 4.864039 5.739790 4.855322 6.446914 36 H 5.964618 5.803991 4.337258 6.372018 6.411037 37 H 6.875161 4.702331 5.954262 5.378803 7.495197 38 H 3.676529 5.578222 5.086708 5.514820 3.138915 39 H 4.574340 7.202074 3.376877 7.304542 4.135086 40 H 4.612954 8.512980 2.163377 9.950799 5.907847 41 H 5.540612 9.384136 2.145529 9.744869 5.232629 42 H 1.080805 6.891300 4.799887 8.200868 3.147107 43 H 7.560209 1.081076 9.794800 2.946593 8.434248 44 H 3.132076 8.475688 5.778770 8.555209 1.081067 45 H 9.111671 2.745389 11.316578 2.163513 9.562214 46 H 7.258051 4.022664 8.734272 2.146586 6.942405 47 H 10.845739 5.084064 13.141088 3.409975 10.916993 48 H 9.366071 5.891502 11.014413 3.410213 8.734668 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812631 6.127965 8.077160 7.506246 8.384047 33 H 5.692817 4.836624 6.776275 6.072269 6.942388 34 H 6.976391 6.361813 8.189905 7.671542 8.499652 35 H 6.175520 4.653153 7.112686 5.833067 6.969409 36 H 7.656994 6.333576 8.709473 7.566441 8.673579 37 H 6.515665 5.584461 7.613293 6.829149 7.753758 38 H 6.857542 5.123441 7.696283 6.194149 7.411257 39 H 8.699357 6.870715 9.568416 7.934348 9.231991 40 H 11.136048 10.171212 12.359091 11.493724 12.526812 41 H 11.131782 9.360255 12.045737 10.422740 11.726783 42 H 9.237747 8.468678 10.358239 9.676439 10.560768 43 H 2.933857 4.309161 4.265563 5.311138 5.296185 44 H 9.732493 8.151818 10.447811 8.987498 10.109517 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395080 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254308 3.315313 0.000000 34 H 9.860551 2.586413 1.779276 0.000000 35 H 8.209484 3.061821 4.262398 4.716025 0.000000 36 H 9.948447 2.505693 4.735632 4.530749 1.776280 37 H 9.061020 2.487797 4.900107 4.856847 1.774644 38 H 8.573005 4.032778 2.551115 3.470923 3.471071 39 H 10.371390 4.285231 4.506255 4.628191 3.475860 40 H 13.875749 4.519557 6.127140 4.669935 6.483471 41 H 12.857396 5.783721 6.574139 6.173513 5.530227 42 H 11.839560 4.719927 3.649179 2.548088 6.703197 43 H 6.631096 5.175623 4.582830 5.225083 5.926546 44 H 11.093462 6.855921 4.776515 5.183204 7.044360 45 H 4.584413 6.847286 5.922226 7.009725 6.633306 46 H 4.601479 5.550360 4.326360 5.843837 3.811742 47 H 2.671109 8.960852 7.679303 9.041058 8.128106 48 H 2.673002 8.033463 6.550666 8.193968 6.060813 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968039 4.812841 0.000000 39 H 3.090795 4.641431 2.413446 0.000000 40 H 5.004397 6.210149 6.009135 4.953679 0.000000 41 H 4.483349 6.254669 4.749601 2.504938 4.301250 42 H 6.199534 7.012995 4.499669 5.237228 4.204089 43 H 6.850907 5.680135 6.555637 8.257519 9.355003 44 H 7.085537 8.241591 3.658948 4.495535 6.698021 45 H 7.966171 6.713309 7.401869 9.220409 11.195444 46 H 5.504455 4.984625 4.192124 5.839715 9.393580 47 H 9.695168 8.521336 8.735838 10.632248 13.276063 48 H 7.813686 7.251129 6.270375 7.896648 11.817916 41 42 43 44 45 41 H 0.000000 42 H 6.003689 0.000000 43 H 10.426753 7.554464 0.000000 44 H 5.441005 4.163721 9.271384 0.000000 45 H 11.588569 9.308009 2.291553 10.231686 0.000000 46 H 8.329008 7.866858 4.771087 7.348485 4.296628 47 H 13.103845 11.201864 4.726092 11.404304 2.462557 48 H 10.348270 10.060851 6.330374 8.927376 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864656 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3647933088 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3104494242 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2253. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3378 440. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2253. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 2238 2077. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000223 -0.000000381 -0.000000448 2 9 0.000000263 -0.000000283 0.000000289 3 9 -0.000000231 0.000000905 0.000000896 4 8 -0.000000031 0.000000470 0.000000196 5 7 0.000000326 -0.000000105 0.000000758 6 7 0.000000050 0.000000000 -0.000000538 7 7 -0.000000106 0.000000004 0.000000911 8 7 -0.000000025 -0.000000189 0.000001312 9 7 -0.000000136 -0.000000099 -0.000001117 10 6 0.000000018 0.000000196 0.000000124 11 6 -0.000000056 -0.000000093 -0.000000319 12 6 0.000000228 -0.000000176 0.000000497 13 6 -0.000000114 0.000000282 0.000000527 14 6 -0.000000333 0.000000309 -0.000000617 15 6 0.000000118 -0.000000656 -0.000000548 16 6 -0.000000078 0.000000123 0.000000485 17 6 -0.000000388 0.000000753 0.000000365 18 6 0.000000076 -0.000000381 -0.000000621 19 6 -0.000000013 0.000000317 0.000000549 20 6 -0.000000400 0.000000932 0.000000701 21 6 0.000000598 -0.000000051 0.000001519 22 6 0.000000410 -0.000001160 -0.000000860 23 6 -0.000000229 0.000000712 0.000000736 24 6 0.000000054 -0.000000378 -0.000000760 25 6 0.000000684 0.000000616 0.000001774 26 6 0.000000093 -0.000000799 -0.000001043 27 6 -0.000000141 -0.000000026 -0.000000564 28 6 0.000000100 -0.000000624 -0.000001068 29 6 -0.000000197 0.000000002 -0.000000754 30 6 -0.000000053 -0.000000265 -0.000000947 31 6 -0.000000241 -0.000000240 -0.000000987 32 1 -0.000000019 -0.000000187 -0.000000279 33 1 0.000000300 -0.000000351 0.000000380 34 1 0.000000347 -0.000000509 0.000000435 35 1 -0.000000413 0.000000481 -0.000000583 36 1 -0.000000415 0.000000494 -0.000000480 37 1 -0.000000330 0.000000193 -0.000000919 38 1 -0.000000087 0.000000411 0.000000570 39 1 -0.000000399 0.000000892 0.000000454 40 1 0.000000089 0.000000145 0.000000623 41 1 -0.000000506 0.000001257 0.000000787 42 1 0.000000478 -0.000000424 0.000001248 43 1 0.000000422 -0.000001204 -0.000000889 44 1 0.000000104 0.000000522 0.000001716 45 1 0.000000296 -0.000001025 -0.000001142 46 1 -0.000000200 0.000000152 -0.000000487 47 1 0.000000183 -0.000000868 -0.000001257 48 1 -0.000000322 0.000000305 -0.000000623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001774 RMS 0.000000598 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 0.000000059 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= 1.82D-11 DEPred=-1.81D-11 R=-1.00D+00 Trust test=-1.00D+00 RLast= 6.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-8.43195102D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000741 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 -0.00000 0.00000 -0.00000 -0.00000 1.86151 A3 2.09059 -0.00000 0.00000 0.00000 0.00000 2.09059 A4 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 -0.00000 0.00000 -0.00000 -0.00000 2.26832 A6 1.95702 -0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 0.00000 0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 -0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 -0.00000 0.00000 -0.00000 -0.00000 1.90030 A11 1.93689 0.00000 0.00000 0.00000 0.00000 1.93689 A12 1.92264 -0.00000 0.00000 -0.00000 -0.00000 1.92264 A13 1.90726 -0.00000 0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 -0.00000 0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.94453 -0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 -0.00000 0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 -0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88470 0.00000 0.00000 0.00000 0.00000 1.88471 A21 1.91835 -0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A23 1.88349 0.00000 0.00000 0.00000 0.00000 1.88349 A24 1.89623 0.00000 0.00000 0.00000 0.00000 1.89623 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90749 -0.00000 0.00000 -0.00000 -0.00000 1.90749 A27 2.14424 -0.00000 0.00000 -0.00000 -0.00000 2.14424 A28 2.10457 0.00000 0.00000 0.00000 0.00000 2.10457 A29 2.03435 -0.00000 0.00000 -0.00000 -0.00000 2.03435 A30 1.91942 -0.00000 0.00000 0.00000 0.00000 1.91942 A31 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A32 1.92369 -0.00000 0.00000 -0.00000 -0.00000 1.92369 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89705 0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89485 0.00000 0.00000 -0.00000 -0.00000 1.89485 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A38 2.17768 0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04553 0.00000 0.00000 0.00000 0.00000 2.04553 A41 2.15577 0.00000 0.00000 0.00000 0.00000 2.15578 A42 2.13192 -0.00000 0.00000 -0.00000 -0.00000 2.13192 A43 2.05488 0.00000 0.00000 0.00000 0.00000 2.05488 A44 2.09637 0.00000 0.00000 -0.00000 -0.00000 2.09637 A45 2.00160 0.00000 0.00000 0.00000 0.00000 2.00160 A46 2.07282 -0.00000 0.00000 0.00000 0.00000 2.07282 A47 2.20865 -0.00000 0.00000 -0.00000 -0.00000 2.20865 A48 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 A49 2.11211 -0.00000 0.00000 -0.00000 -0.00000 2.11211 A50 2.12194 -0.00000 0.00000 -0.00000 -0.00000 2.12194 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12322 -0.00000 0.00000 -0.00000 -0.00000 2.12322 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 1.92807 -0.00000 0.00000 -0.00000 -0.00000 1.92807 A55 2.14073 0.00000 0.00000 0.00000 0.00000 2.14073 A56 2.21437 0.00000 0.00000 0.00000 0.00000 2.21437 A57 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A58 2.11025 -0.00000 0.00000 0.00000 0.00000 2.11025 A59 2.25088 -0.00000 0.00000 -0.00000 -0.00000 2.25088 A60 2.06926 -0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08615 -0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 0.00000 0.00000 -0.00000 -0.00000 2.12777 A63 2.12607 -0.00000 0.00000 -0.00000 -0.00000 2.12607 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.07631 0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 0.00000 0.00000 0.00000 0.00000 2.00532 A67 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A68 2.15574 -0.00000 0.00000 -0.00000 -0.00000 2.15574 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 -0.00000 0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A73 2.07171 -0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 -0.00000 0.00000 -0.00000 -0.00000 2.10427 A75 2.09013 -0.00000 0.00000 -0.00000 -0.00000 2.09013 A76 2.10304 0.00000 0.00000 0.00000 0.00000 2.10304 A77 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08999 A78 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A79 2.10278 0.00000 0.00000 0.00000 0.00000 2.10278 A80 2.08972 0.00000 0.00000 -0.00000 -0.00000 2.08972 A81 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A82 2.09328 0.00000 0.00000 -0.00000 -0.00000 2.09328 A83 2.09586 0.00000 0.00000 -0.00000 -0.00000 2.09586 A84 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D1 0.00526 -0.00000 0.00000 -0.00001 -0.00001 0.00525 D2 -3.12107 -0.00000 0.00000 -0.00000 -0.00000 -3.12107 D3 -0.00478 0.00000 0.00000 0.00001 0.00001 -0.00477 D4 3.12494 0.00000 0.00000 0.00000 0.00000 3.12494 D5 -2.84355 0.00000 0.00000 0.00000 0.00000 -2.84355 D6 -0.75946 -0.00000 0.00000 0.00000 0.00000 -0.75946 D7 1.35325 0.00000 0.00000 0.00000 0.00000 1.35325 D8 3.00371 0.00000 0.00000 0.00000 0.00000 3.00371 D9 0.01494 0.00000 0.00000 0.00000 0.00000 0.01494 D10 -1.01660 0.00000 0.00000 0.00000 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0.00000 0.00000 -3.12983 D102 0.02595 -0.00000 0.00000 0.00000 0.00000 0.02595 D103 0.00896 0.00000 0.00000 0.00000 0.00000 0.00896 D104 -3.11844 0.00000 0.00000 0.00000 0.00000 -3.11844 D105 3.13140 0.00000 0.00000 0.00000 0.00000 3.13140 D106 -0.00692 -0.00000 0.00000 -0.00000 -0.00000 -0.00692 D107 -0.00746 0.00000 0.00000 -0.00000 -0.00000 -0.00746 D108 3.13741 -0.00000 0.00000 -0.00000 -0.00000 3.13740 D109 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13922 -0.00000 0.00000 -0.00000 -0.00000 -3.13922 D111 3.12324 -0.00000 0.00000 -0.00000 -0.00000 3.12324 D112 -0.01164 -0.00000 0.00000 -0.00000 -0.00000 -0.01164 D113 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13818 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D116 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D117 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D119 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D120 -0.00560 0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.278271D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748931 -1.664387 2.622769 2 9 0 -3.555852 -0.969133 1.768335 3 9 0 -6.961811 -0.892985 -1.449288 4 8 0 -0.770952 0.251596 -1.224663 5 7 0 -2.109163 1.983782 0.749146 6 7 0 1.548943 -1.080072 0.259550 7 7 0 -1.832919 2.689718 -0.368491 8 7 0 -3.694815 3.487532 0.625654 9 7 0 8.590533 0.979989 -1.725808 10 6 0 -1.492861 -0.226082 -0.115078 11 6 0 -0.877928 -1.596627 0.293741 12 6 0 -1.355129 0.789130 1.047529 13 6 0 -2.971501 -0.419448 -0.464915 14 6 0 -0.803467 -2.546280 -0.903097 15 6 0 0.481907 -1.425984 0.908978 16 6 0 -3.932427 -0.776908 0.480843 17 6 0 -3.422347 -0.231625 -1.772449 18 6 0 2.645810 -0.977206 1.082636 19 6 0 -5.275402 -0.941796 0.182406 20 6 0 -4.759811 -0.387370 -2.124196 21 6 0 -3.227285 2.461608 1.316814 22 6 0 2.399119 -1.256207 2.404361 23 6 0 -5.667103 -0.739844 -1.134732 24 6 0 3.931034 -0.573821 0.499593 25 6 0 -2.812045 3.580256 -0.395608 26 6 0 5.129827 -0.655459 1.223759 27 6 0 3.964127 -0.089740 -0.816946 28 6 0 6.329466 -0.255662 0.656733 29 6 0 5.158991 0.311277 -1.394566 30 6 0 6.349583 0.232043 -0.658457 31 6 0 7.584883 0.644216 -1.247514 32 1 0 -1.542633 -2.019848 1.054483 33 1 0 -0.300451 1.052194 1.158490 34 1 0 -1.726035 0.385125 1.988280 35 1 0 -0.126063 -2.143096 -1.657139 36 1 0 -1.792346 -2.676703 -1.350653 37 1 0 -0.432892 -3.524755 -0.586514 38 1 0 -0.969626 1.204765 -1.298562 39 1 0 -2.689633 0.037795 -2.525143 40 1 0 -5.988798 -1.215300 0.951090 41 1 0 -5.101277 -0.239681 -3.142958 42 1 0 -3.649759 2.040202 2.217963 43 1 0 3.081134 -1.233113 3.242841 44 1 0 -2.880759 4.322625 -1.178469 45 1 0 5.131362 -1.047000 2.236286 46 1 0 3.035149 -0.032122 -1.374383 47 1 0 7.254500 -0.322854 1.220369 48 1 0 5.179385 0.688073 -2.412244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443489 0.000000 3 F 8.753985 4.686091 0.000000 4 O 4.558922 4.266601 6.299782 0.000000 5 N 4.998830 3.442582 6.054511 2.947405 0.000000 6 N 2.562469 5.324254 8.682630 3.059108 4.796733 7 N 5.879780 4.574026 6.348970 2.793786 1.350469 8 N 7.090671 4.602923 5.845304 4.737502 2.188791 9 N 9.348452 12.788385 15.667160 9.403144 11.027986 10 C 3.819706 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120810 6.367644 2.394353 3.813484 12 C 3.595579 2.907617 6.363843 2.406878 1.443882 13 C 4.992522 2.372978 4.137125 2.422794 2.827204 14 C 3.952140 4.147236 6.399759 2.816483 4.995620 15 C 1.750776 4.153397 7.826522 2.989374 4.285521 16 C 5.224039 1.355136 3.593890 3.736508 3.319290 17 C 6.226581 3.619240 3.615195 2.750176 3.604293 18 C 2.538183 6.239460 9.936001 4.302075 5.611455 19 C 6.539885 2.339395 2.347080 4.867658 4.348020 20 C 7.383136 4.115794 2.357955 4.138651 4.572132 21 C 5.877044 3.475891 5.731606 4.168552 1.341924 22 C 1.713894 5.995717 10.129637 5.049024 5.793261 23 C 7.492603 3.596909 1.341143 4.996332 4.860667 24 C 3.977812 7.603910 11.070414 5.075732 6.564114 25 C 7.021212 5.092430 6.191986 3.991662 2.086440 26 C 4.708228 8.708386 12.385851 6.452652 7.719704 27 C 4.964739 8.000444 10.973659 4.764843 6.605830 28 C 6.082119 9.973175 13.472177 7.362941 8.731214 29 C 6.284174 9.359053 12.180603 5.932677 7.760079 30 C 6.762410 10.268875 13.382238 7.143038 8.752160 31 C 8.187733 11.653936 14.629081 8.365086 9.987773 32 H 2.799489 2.380471 6.075046 3.308997 4.055027 33 H 3.259621 3.880118 7.413363 2.557684 2.075297 34 H 3.275443 2.287055 6.392479 3.354552 2.058628 35 H 4.394586 4.987536 6.952225 2.517433 5.172428 36 H 4.823998 3.969111 5.469438 3.103878 5.121490 37 H 3.893221 4.672194 7.092064 3.844782 5.910825 38 H 5.153863 4.562922 6.350556 0.976454 2.469518 39 H 6.420448 4.494241 4.502813 2.327723 3.852893 40 H 6.956521 2.578316 2.610068 5.840513 5.032542 41 H 8.336565 5.200119 2.599406 4.761608 5.389342 42 H 5.765095 3.044188 5.746478 4.830974 2.129330 43 H 2.451459 6.803928 11.090198 6.082888 6.595916 44 H 7.966704 6.094433 6.628041 4.585488 3.127499 45 H 4.442548 8.700157 12.643259 6.964326 7.988894 46 H 4.885519 7.361790 10.034236 3.819597 5.919222 47 H 6.788878 10.843508 14.476036 8.409284 9.655092 48 H 7.107345 9.824864 12.281518 6.083369 8.049608 6 7 8 9 10 6 N 0.000000 7 N 5.103209 0.000000 8 N 6.963766 2.256432 0.000000 9 N 7.600623 10.649593 12.757229 0.000000 10 C 3.181543 2.946481 4.380436 10.282212 0.000000 11 C 2.481473 4.441094 5.821829 10.018447 1.556813 12 C 3.542381 2.417774 3.596315 10.326859 1.549606 13 C 4.625547 3.312488 4.120317 11.714474 1.531716 14 C 3.005886 5.362952 6.863225 10.067704 2.545497 15 C 1.296140 4.891763 6.455069 8.858929 2.527481 16 C 5.494206 4.140869 4.273509 12.836686 2.570995 17 C 5.437151 3.609934 4.433651 12.073917 2.543586 18 C 1.375198 5.967504 7.768284 6.859862 4.373476 19 C 6.826182 5.034091 4.723735 14.127940 3.861135 20 C 6.779562 4.595396 4.869369 13.426096 3.838689 21 C 6.039342 2.199213 1.322424 12.292825 3.504600 22 C 2.313879 6.416321 7.924827 7.771259 4.749340 23 C 7.357385 5.200961 4.985940 14.373148 4.327580 24 C 2.447093 6.680375 8.640836 5.392371 5.469678 25 C 6.416082 1.323813 1.353091 11.770709 4.038212 26 C 3.732656 7.887034 9.767108 4.832300 6.770291 27 C 2.823599 6.444552 8.575393 4.834664 5.503628 28 C 4.867320 8.737899 10.700405 3.509382 7.860366 29 C 4.207658 7.456314 9.620798 3.511749 6.795069 30 C 5.060683 8.548543 10.636591 2.592396 7.874583 31 C 6.455771 9.677384 11.782393 1.163117 9.189410 32 H 3.327603 4.928401 5.928492 10.927492 2.141949 33 H 2.962247 2.713229 4.211471 9.347405 2.162824 34 H 3.982561 3.298021 3.918900 10.980887 2.202739 35 H 2.758507 5.284890 7.046354 9.259450 2.814432 36 H 4.038094 5.455709 6.747072 11.014368 2.760775 37 H 3.258829 6.373953 7.828260 10.149527 3.496716 38 H 3.740506 1.953303 4.042312 9.572340 1.929180 39 H 5.193234 3.523890 4.778974 11.347635 2.703759 40 H 7.570605 5.853357 5.242604 14.984724 4.725327 41 H 7.517230 5.192418 5.483857 13.818884 4.710510 42 H 6.371656 3.226844 2.152265 12.903570 3.902734 43 H 3.357239 7.251085 8.663004 7.742014 5.762912 44 H 7.132973 2.102480 2.148238 11.960909 4.873172 45 H 4.091735 8.321606 10.052736 5.636731 7.076944 46 H 2.444737 5.667302 7.853695 5.657752 4.703864 47 H 5.835232 9.704703 11.608627 3.487455 8.849243 48 H 4.841996 7.573370 9.788627 3.491753 7.115583 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529643 3.903105 3.068516 0.000000 15 C 1.502261 2.881080 3.850548 2.488145 0.000000 16 C 3.168108 3.068562 1.394853 3.851800 4.482292 17 C 3.550555 3.642473 1.395775 3.601658 4.884644 18 C 3.663710 4.373635 5.853220 4.278158 2.216762 19 C 4.447356 4.371851 2.449456 4.873488 5.823139 20 C 4.730511 4.799568 2.439733 4.669543 6.144467 21 C 4.799523 2.524810 3.397126 5.990145 5.388673 22 C 3.912754 4.485395 6.146256 4.781226 2.437355 23 C 5.070583 5.068841 2.795994 5.193441 6.515970 24 C 4.920836 5.486473 6.971305 5.317296 3.576347 25 C 5.569213 3.463471 4.003481 6.467332 6.133066 26 C 6.151736 6.646243 8.278818 6.580479 4.721860 27 C 5.191323 5.704662 6.952379 5.363951 4.109771 28 C 7.340060 7.765134 9.369787 7.652368 5.968855 29 C 6.552471 6.973229 8.216027 6.630089 5.495407 30 C 7.515825 7.910961 9.345828 7.677568 6.295675 31 C 8.889096 9.231036 10.638660 8.981220 7.706391 32 H 1.095297 2.815238 2.628976 2.157688 2.114854 33 H 2.845615 1.092639 3.454805 4.177581 2.610691 34 H 2.741913 1.088946 2.866476 4.219518 3.052870 35 H 2.160986 4.174180 3.533961 1.090877 2.732916 36 H 2.169506 4.237267 2.696320 1.093251 3.441287 37 H 2.165775 4.704276 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709343 3.775493 3.728407 39 H 3.728233 3.887081 2.129099 3.586935 4.898419 40 H 5.167059 5.049547 3.426738 5.665437 6.474270 41 H 5.611495 5.714215 3.426394 5.367359 6.999817 42 H 4.961068 2.863638 3.702397 6.235239 5.549644 43 H 4.950101 5.346895 7.144500 5.831237 3.498585 44 H 6.419991 4.446146 4.796317 7.181423 6.979360 45 H 6.339332 6.845369 8.564268 6.879372 4.850031 46 H 4.532382 5.080812 6.087445 4.612816 3.698057 47 H 8.283570 8.682862 10.364391 8.624591 6.868907 48 H 7.016642 7.394601 8.453144 6.966569 6.129116 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608742 6.747587 0.000000 19 C 1.385581 2.785608 7.972281 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418195 4.103060 6.809810 4.130960 4.722908 22 C 6.634616 7.237747 1.373191 7.995887 8.515456 23 C 2.370772 2.388284 8.606834 1.388908 1.387969 24 C 7.866105 7.703992 1.467808 9.219245 9.080188 25 C 4.583481 4.098609 7.262495 5.181813 4.745932 26 C 9.093466 9.071747 2.508740 10.461128 10.444406 27 C 8.031938 7.449371 2.476685 9.332395 8.826357 28 C 10.276628 10.049844 3.777743 11.634807 11.433415 29 C 9.346399 8.606794 3.756700 10.627021 9.970110 30 C 10.394023 9.846146 4.267508 11.714317 11.222775 31 C 11.732657 11.054491 5.696758 13.036374 12.418704 32 H 2.754103 3.837006 4.316358 3.981995 4.808245 33 H 4.122629 4.470440 3.578361 5.447832 5.721386 34 H 2.913907 4.171444 4.667886 4.197607 5.168463 35 H 4.574478 3.812153 4.068039 5.598459 4.977182 36 H 3.397580 2.968708 5.339140 4.182326 3.826913 37 H 4.575660 4.603042 4.330643 5.541915 5.561464 38 H 3.983905 2.881602 4.847935 5.033955 4.193098 39 H 3.353242 1.084438 6.520219 3.869964 2.151084 40 H 2.154526 3.869361 8.638891 1.083796 3.413687 41 H 3.845355 2.167294 8.855334 3.403135 1.084567 42 H 3.321685 4.597424 7.073040 3.959611 5.097025 43 H 7.551608 8.273535 2.218441 8.904090 9.539433 44 H 5.464848 4.624643 7.983970 5.941417 5.158419 45 H 9.236168 9.481600 2.741122 10.608026 10.829783 46 H 7.248702 6.472829 2.661148 8.503902 7.838993 47 H 11.220535 11.088749 4.656949 12.588046 12.471325 48 H 9.671673 8.674387 4.626699 10.894552 10.001359 21 22 23 24 25 21 C 0.000000 22 C 6.830910 0.000000 23 C 4.712970 8.823591 0.000000 24 C 7.818133 2.537824 9.737701 0.000000 25 C 2.087147 7.641167 5.230768 7.970374 0.000000 26 C 8.919982 3.035043 11.051846 1.402920 9.145324 27 C 7.923302 3.766525 9.658376 1.403105 7.717701 28 C 9.957447 4.416211 12.139253 2.424540 9.969398 29 C 9.072217 4.950327 10.880105 2.424689 8.673036 30 C 10.029409 5.215544 12.065328 2.799978 9.757819 31 C 11.259736 6.621174 13.324545 4.229257 10.837074 32 H 4.794822 4.235885 4.841728 5.688578 5.922444 33 H 3.252364 3.764119 6.105017 4.580779 3.887727 34 H 2.648849 4.459147 5.152745 5.927748 4.131731 35 H 6.298037 4.864041 5.739787 4.855321 6.446915 36 H 5.964618 5.803992 4.337256 6.372017 6.411040 37 H 6.875160 4.702332 5.954262 5.378799 7.495198 38 H 3.676529 5.578213 5.086713 5.514816 3.138915 39 H 4.574338 7.202073 3.376877 7.304542 4.135086 40 H 4.612956 8.512979 2.163377 9.950799 5.907852 41 H 5.540611 9.384136 2.145529 9.744869 5.232632 42 H 1.080805 6.891298 4.799885 8.200874 3.147107 43 H 7.560204 1.081076 9.794800 2.946592 8.434239 44 H 3.132077 8.475680 5.778774 8.555210 1.081067 45 H 9.111681 2.745390 11.316579 2.163512 9.562221 46 H 7.258051 4.022663 8.734271 2.146586 6.942402 47 H 10.845752 5.084064 13.141089 3.409975 10.917004 48 H 9.366077 5.891501 11.014414 3.410213 8.734673 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812630 6.127966 8.077159 7.506247 8.384047 33 H 5.692825 4.836630 6.776286 6.072278 6.942398 34 H 6.976400 6.361819 8.189916 7.671550 8.499662 35 H 6.175517 4.653154 7.112683 5.833068 6.969407 36 H 7.656990 6.333578 8.709470 7.566441 8.673577 37 H 6.515657 5.584461 7.613285 6.829146 7.753752 38 H 6.857541 5.123438 7.696283 6.194149 7.411257 39 H 8.699358 6.870716 9.568417 7.934349 9.231992 40 H 11.136049 10.171212 12.359092 11.493725 12.526814 41 H 11.131782 9.360254 12.045737 10.422740 11.726783 42 H 9.237757 8.468683 10.358251 9.676446 10.560779 43 H 2.933858 4.309159 4.265563 5.311137 5.296184 44 H 9.732498 8.151818 10.447819 8.987502 10.109524 45 H 1.085595 3.406025 2.134633 3.876695 3.391098 46 H 3.395080 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254320 3.315309 0.000000 34 H 9.860562 2.586408 1.779276 0.000000 35 H 8.209481 3.061822 4.262400 4.716025 0.000000 36 H 9.948445 2.505693 4.735634 4.530747 1.776280 37 H 9.061013 2.487798 4.900106 4.856845 1.774644 38 H 8.573007 4.032777 2.551113 3.470922 3.471073 39 H 10.371392 4.285235 4.506257 4.628191 3.475862 40 H 13.875751 4.519554 6.127139 4.669933 6.483465 41 H 12.857396 5.783723 6.574140 6.173511 5.530226 42 H 11.839573 4.719923 3.649179 2.548087 6.703195 43 H 6.631094 5.175623 4.582823 5.225082 5.926548 44 H 11.093472 6.855920 4.776515 5.183204 7.044362 45 H 4.584413 6.847283 5.922233 7.009734 6.633301 46 H 4.601479 5.550363 4.326362 5.843840 3.811747 47 H 2.671109 8.960851 7.679314 9.041069 8.128102 48 H 2.673002 8.033465 6.550674 8.193975 6.060815 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968045 4.812843 0.000000 39 H 3.090802 4.641436 2.413451 0.000000 40 H 5.004391 6.210145 6.009138 4.953679 0.000000 41 H 4.483353 6.254673 4.749606 2.504938 4.301250 42 H 6.199532 7.012993 4.499669 5.237226 4.204089 43 H 6.850908 5.680137 6.555627 8.257518 9.355004 44 H 7.085541 8.241592 3.658949 4.495534 6.698026 45 H 7.966165 6.713299 7.401868 9.220409 11.195445 46 H 5.504459 4.984629 4.192119 5.839715 9.393580 47 H 9.695163 8.521325 8.735839 10.632249 13.276065 48 H 7.813689 7.251128 6.270375 7.896649 11.817917 41 42 43 44 45 41 H 0.000000 42 H 6.003686 0.000000 43 H 10.426753 7.554461 0.000000 44 H 5.441006 4.163721 9.271375 0.000000 45 H 11.588568 9.308020 2.291556 10.231692 0.000000 46 H 8.329007 7.866859 4.771084 7.348481 4.296628 47 H 13.103845 11.201879 4.726093 11.404314 2.462558 48 H 10.348270 10.060858 6.330372 8.927379 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864660 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3651443131 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3108003897 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2409. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 3039 1923. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2409. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2989 209. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000557 -0.000001519 -0.000000639 2 9 0.000000169 -0.000000231 0.000000270 3 9 -0.000000222 0.000000912 0.000000899 4 8 -0.000000440 0.000000313 0.000000119 5 7 0.000000349 -0.000000016 0.000000796 6 7 0.000000315 -0.000000500 -0.000000639 7 7 0.000000289 0.000000589 0.000001582 8 7 0.000000637 0.000000740 0.000002022 9 7 -0.000000171 -0.000000111 -0.000001108 10 6 0.000000159 0.000000151 0.000000315 11 6 -0.000000139 -0.000000008 -0.000000411 12 6 0.000000154 -0.000000076 0.000000538 13 6 0.000000091 0.000000339 0.000000322 14 6 -0.000000293 0.000000314 -0.000000561 15 6 -0.000000124 0.000000230 -0.000000244 16 6 -0.000000140 0.000000030 0.000000641 17 6 -0.000000300 0.000000773 0.000000374 18 6 0.000000110 -0.000000766 -0.000000628 19 6 0.000000041 0.000000344 0.000000534 20 6 -0.000000459 0.000000910 0.000000700 21 6 0.000000314 -0.000000615 0.000001064 22 6 0.000000216 -0.000000315 -0.000000784 23 6 -0.000000216 0.000000720 0.000000756 24 6 0.000000078 -0.000000509 -0.000000760 25 6 -0.000000134 -0.000000356 0.000000898 26 6 0.000000015 -0.000000715 -0.000001048 27 6 -0.000000186 -0.000000121 -0.000000547 28 6 0.000000026 -0.000000782 -0.000000811 29 6 -0.000000413 0.000000043 -0.000000818 30 6 -0.000000108 -0.000000274 -0.000000951 31 6 0.000000085 -0.000000113 -0.000001130 32 1 0.000000064 -0.000000284 -0.000000317 33 1 0.000000195 -0.000000329 0.000000351 34 1 0.000000351 -0.000000453 0.000000373 35 1 -0.000000379 0.000000507 -0.000000598 36 1 -0.000000430 0.000000521 -0.000000452 37 1 -0.000000326 0.000000169 -0.000000922 38 1 -0.000000128 0.000000402 0.000000492 39 1 -0.000000301 0.000000929 0.000000448 40 1 0.000000106 0.000000148 0.000000623 41 1 -0.000000496 0.000001258 0.000000761 42 1 0.000000490 -0.000000358 0.000001205 43 1 0.000000375 -0.000001114 -0.000000891 44 1 0.000000111 0.000000581 0.000001751 45 1 0.000000328 -0.000000997 -0.000001149 46 1 -0.000000172 0.000000168 -0.000000501 47 1 0.000000254 -0.000000862 -0.000001240 48 1 -0.000000304 0.000000336 -0.000000684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002022 RMS 0.000000613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000446 RMS 0.000000095 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= -2.86D-11 DEPred=-1.28D-11 R= 2.24D+00 Trust test= 2.24D+00 RLast= 4.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-2.11918453D-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= 2.19664425D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59495 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 -0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.102934D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748935 -1.664425 2.622760 2 9 0 -3.555851 -0.969122 1.768342 3 9 0 -6.961817 -0.892973 -1.449274 4 8 0 -0.770958 0.251587 -1.224672 5 7 0 -2.109152 1.983783 0.749140 6 7 0 1.548943 -1.080082 0.259547 7 7 0 -1.832911 2.689715 -0.368500 8 7 0 -3.694796 3.487542 0.625655 9 7 0 8.590526 0.980021 -1.725794 10 6 0 -1.492860 -0.226087 -0.115081 11 6 0 -0.877930 -1.596633 0.293736 12 6 0 -1.355121 0.789128 1.047523 13 6 0 -2.971502 -0.419449 -0.464912 14 6 0 -0.803470 -2.546284 -0.903104 15 6 0 0.481906 -1.425995 0.908974 16 6 0 -3.932428 -0.776901 0.480850 17 6 0 -3.422351 -0.231630 -1.772447 18 6 0 2.645809 -0.977218 1.082634 19 6 0 -5.275404 -0.941785 0.182416 20 6 0 -4.759816 -0.387371 -2.124190 21 6 0 -3.227270 2.461615 1.316812 22 6 0 2.399118 -1.256224 2.404357 23 6 0 -5.667107 -0.739837 -1.134722 24 6 0 3.931032 -0.573827 0.499594 25 6 0 -2.812037 3.580253 -0.395618 26 6 0 5.129823 -0.655452 1.223764 27 6 0 3.964126 -0.089749 -0.816946 28 6 0 6.329461 -0.255646 0.656742 29 6 0 5.158988 0.311278 -1.394563 30 6 0 6.349578 0.232056 -0.658449 31 6 0 7.584877 0.644240 -1.247503 32 1 0 -1.542634 -2.019856 1.054477 33 1 0 -0.300443 1.052190 1.158479 34 1 0 -1.726026 0.385127 1.988276 35 1 0 -0.126064 -2.143099 -1.657144 36 1 0 -1.792349 -2.676702 -1.350662 37 1 0 -0.432898 -3.524760 -0.586523 38 1 0 -0.969631 1.204756 -1.298574 39 1 0 -2.689637 0.037784 -2.525143 40 1 0 -5.988799 -1.215282 0.951103 41 1 0 -5.101283 -0.239685 -3.142951 42 1 0 -3.649740 2.040214 2.217966 43 1 0 3.081131 -1.233132 3.242838 44 1 0 -2.880753 4.322621 -1.178481 45 1 0 5.131357 -1.046989 2.236293 46 1 0 3.035149 -0.032140 -1.374387 47 1 0 7.254493 -0.322827 1.220382 48 1 0 5.179383 0.688071 -2.412242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443496 0.000000 3 F 8.753987 4.686091 0.000000 4 O 4.558937 4.266602 6.299777 0.000000 5 N 4.998854 3.442580 6.054511 2.947406 0.000000 6 N 2.562469 5.324256 8.682633 3.059116 4.796732 7 N 5.879805 4.574024 6.348968 2.793787 1.350469 8 N 7.090694 4.602922 5.845312 4.737504 2.188791 9 N 9.348453 12.788378 15.667161 9.403144 11.027962 10 C 3.819717 2.890556 5.668712 1.407305 2.451575 11 C 2.841767 3.120817 6.367645 2.394352 3.813487 12 C 3.595602 2.907617 6.363842 2.406879 1.443882 13 C 4.992528 2.372978 4.137125 2.422791 2.827206 14 C 3.952133 4.147248 6.399763 2.816477 4.995620 15 C 1.750776 4.153400 7.826522 2.989380 4.285524 16 C 5.224044 1.355136 3.593890 3.736506 3.319290 17 C 6.226586 3.619240 3.615195 2.750170 3.604295 18 C 2.538183 6.239459 9.936001 4.302083 5.611453 19 C 6.539889 2.339395 2.347080 4.867655 4.348019 20 C 7.383138 4.115795 2.357955 4.138645 4.572134 21 C 5.877066 3.475888 5.731608 4.168552 1.341924 22 C 1.713894 5.995715 10.129636 5.049033 5.793263 23 C 7.492605 3.596909 1.341143 4.996327 4.860667 24 C 3.977812 7.603907 11.070415 5.075738 6.564105 25 C 7.021238 5.092425 6.191980 3.991661 2.086440 26 C 4.708227 8.708381 12.385851 6.452657 7.719689 27 C 4.964740 8.000442 10.973661 4.764848 6.605821 28 C 6.082118 9.973169 13.472177 7.362945 8.731195 29 C 6.284175 9.359050 12.180604 5.932680 7.760064 30 C 6.762410 10.268869 13.382239 7.143041 8.752141 31 C 8.187734 11.653930 14.629082 8.365087 9.987751 32 H 2.799488 2.380481 6.075045 3.308996 4.055034 33 H 3.259648 3.880118 7.413362 2.557687 2.075297 34 H 3.275464 2.287056 6.392480 3.354553 2.058627 35 H 4.394580 4.987546 6.952232 2.517427 5.172427 36 H 4.823993 3.969125 5.469443 3.103867 5.121490 37 H 3.893209 4.672207 7.092067 3.844777 5.910827 38 H 5.153885 4.562921 6.350548 0.976454 2.469519 39 H 6.420452 4.494241 4.502813 2.327716 3.852896 40 H 6.956524 2.578315 2.610068 5.840511 5.032540 41 H 8.336568 5.200119 2.599406 4.761602 5.389344 42 H 5.765115 3.044188 5.746485 4.830976 2.129330 43 H 2.451459 6.803924 11.090195 6.082897 6.595917 44 H 7.966730 6.094429 6.628034 4.585486 3.127499 45 H 4.442546 8.700152 12.643258 6.964331 7.988879 46 H 4.885521 7.361791 10.034240 3.819603 5.919218 47 H 6.788876 10.843501 14.476035 8.409287 9.655070 48 H 7.107346 9.824861 12.281520 6.083371 8.049594 6 7 8 9 10 6 N 0.000000 7 N 5.103210 0.000000 8 N 6.963766 2.256432 0.000000 9 N 7.600624 10.649570 12.757198 0.000000 10 C 3.181544 2.946482 4.380440 10.282206 0.000000 11 C 2.481473 4.441096 5.821834 10.018448 1.556813 12 C 3.542379 2.417774 3.596316 10.326840 1.549607 13 C 4.625549 3.312490 4.120324 11.714471 1.531716 14 C 3.005886 5.362950 6.863230 10.067711 2.545496 15 C 1.296140 4.891768 6.455073 8.858929 2.527483 16 C 5.494208 4.140868 4.273513 12.836682 2.570995 17 C 5.437153 3.609937 4.433662 12.073917 2.543585 18 C 1.375197 5.967506 7.768281 6.859862 4.373477 19 C 6.826184 5.034089 4.723740 14.127937 3.861135 20 C 6.779564 4.595397 4.869380 13.426098 3.838689 21 C 6.039341 2.199213 1.322425 12.292797 3.504602 22 C 2.313879 6.416326 7.924828 7.771259 4.749342 23 C 7.357387 5.200960 4.985947 14.373148 4.327580 24 C 2.447093 6.680369 8.640826 5.392372 5.469676 25 C 6.416082 1.323813 1.353091 11.770685 4.038212 26 C 3.732657 7.887022 9.767090 4.832300 6.770288 27 C 2.823598 6.444546 8.575383 4.834665 5.503626 28 C 4.867320 8.737883 10.700381 3.509383 7.860362 29 C 4.207658 7.456301 9.620781 3.511749 6.795066 30 C 5.060684 8.548526 10.636567 2.592397 7.874579 31 C 6.455771 9.677363 11.782365 1.163117 9.189405 32 H 3.327603 4.928406 5.928501 10.927493 2.141950 33 H 2.962244 2.713230 4.211470 9.347382 2.162824 34 H 3.982558 3.298021 3.918900 10.980867 2.202739 35 H 2.758507 5.284886 7.046356 9.259456 2.814432 36 H 4.038094 5.455706 6.747077 11.014374 2.760773 37 H 3.258831 6.373953 7.828265 10.149540 3.496716 38 H 3.740513 1.953304 4.042313 9.572336 1.929180 39 H 5.193234 3.523894 4.778986 11.347636 2.703757 40 H 7.570607 5.853354 5.242606 14.984720 4.725327 41 H 7.517232 5.192420 5.483869 13.818888 4.710510 42 H 6.371653 3.226844 2.152265 12.903540 3.902738 43 H 3.357239 7.251090 8.663002 7.742014 5.762912 44 H 7.132975 2.102480 2.148238 11.960884 4.873172 45 H 4.091737 8.321595 10.052717 5.636732 7.076941 46 H 2.444735 5.667302 7.853693 5.657753 4.703864 47 H 5.835233 9.704683 11.608598 3.487456 8.849238 48 H 4.841995 7.573357 9.788611 3.491753 7.115579 11 12 13 14 15 11 C 0.000000 12 C 2.547109 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068517 0.000000 15 C 1.502261 2.881083 3.850549 2.488145 0.000000 16 C 3.168111 3.068562 1.394853 3.851807 4.482294 17 C 3.550552 3.642474 1.395775 3.601654 4.884644 18 C 3.663710 4.373632 5.853220 4.278159 2.216762 19 C 4.447358 4.371851 2.449455 4.873496 5.823140 20 C 4.730509 4.799568 2.439733 4.669542 6.144467 21 C 4.799527 2.524810 3.397129 5.990148 5.388676 22 C 3.912754 4.485396 6.146256 4.781226 2.437354 23 C 5.070583 5.068841 2.795994 5.193444 6.515970 24 C 4.920836 5.486464 6.971304 5.317298 3.576346 25 C 5.569213 3.463472 4.003480 6.467328 6.133070 26 C 6.151737 6.646230 8.278816 6.580485 4.721860 27 C 5.191322 5.704653 6.952379 5.363950 4.109770 28 C 7.340061 7.765118 9.369784 7.652375 5.968855 29 C 6.552469 6.973216 8.216026 6.630090 5.495407 30 C 7.515826 7.910946 9.345825 7.677573 6.295675 31 C 8.889096 9.231019 10.638657 8.981226 7.706391 32 H 1.095297 2.815245 2.628975 2.157687 2.114854 33 H 2.845617 1.092639 3.454805 4.177580 2.610694 34 H 2.741917 1.088946 2.866477 4.219521 3.052871 35 H 2.160986 4.174178 3.533964 1.090877 2.732915 36 H 2.169506 4.237268 2.696321 1.093251 3.441287 37 H 2.165775 4.704278 4.012761 1.093144 2.734628 38 H 3.223607 2.413611 2.709340 3.775487 3.728415 39 H 3.728228 3.887080 2.129099 3.586926 4.898417 40 H 5.167063 5.049547 3.426737 5.665447 6.474272 41 H 5.611492 5.714216 3.426394 5.367356 6.999816 42 H 4.961074 2.863639 3.702403 6.235246 5.549646 43 H 4.950101 5.346895 7.144499 5.831238 3.498584 44 H 6.419992 4.446146 4.796316 7.181419 6.979364 45 H 6.339335 6.845357 8.564266 6.879381 4.850033 46 H 4.532379 5.080807 6.087447 4.612811 3.698056 47 H 8.283572 8.682845 10.364388 8.624600 6.868908 48 H 7.016640 7.394588 8.453143 6.966569 6.129114 16 17 18 19 20 16 C 0.000000 17 C 2.373783 0.000000 18 C 6.608742 6.747588 0.000000 19 C 1.385581 2.785608 7.972281 0.000000 20 C 2.760894 1.391686 8.091657 2.427681 0.000000 21 C 3.418196 4.103065 6.809806 4.130961 4.722913 22 C 6.634614 7.237747 1.373191 7.995885 8.515455 23 C 2.370772 2.388284 8.606834 1.388908 1.387969 24 C 7.866104 7.703993 1.467808 9.219244 9.080190 25 C 4.583477 4.098609 7.262497 5.181807 4.745929 26 C 9.093463 9.071746 2.508740 10.461125 10.444406 27 C 8.031937 7.449373 2.476685 9.332395 8.826360 28 C 10.276624 10.049844 3.777743 11.634803 11.433415 29 C 9.346397 8.606795 3.756700 10.627020 9.970112 30 C 10.394020 9.846146 4.267508 11.714315 11.222777 31 C 11.732653 11.054492 5.696759 13.036371 12.418706 32 H 2.754106 3.837002 4.316358 3.981996 4.808241 33 H 4.122629 4.470440 3.578358 5.447832 5.721386 34 H 2.913907 4.171444 4.667881 4.197608 5.168463 35 H 4.574486 3.812153 4.068039 5.598468 4.977185 36 H 3.397590 2.968701 5.339140 4.182336 3.826910 37 H 4.575667 4.603037 4.330645 5.541921 5.561461 38 H 3.983902 2.881596 4.847944 5.033949 4.193091 39 H 3.353243 1.084438 6.520220 3.869965 2.151084 40 H 2.154525 3.869361 8.638891 1.083796 3.413687 41 H 3.845356 2.167294 8.855335 3.403135 1.084567 42 H 3.321690 4.597432 7.073034 3.959617 5.097034 43 H 7.551605 8.273534 2.218441 8.904086 9.539432 44 H 5.464844 4.624643 7.983972 5.941411 5.158417 45 H 9.236164 9.481599 2.741122 10.608023 10.829784 46 H 7.248703 6.472832 2.661148 8.503904 7.838997 47 H 11.220530 11.088748 4.656949 12.588042 12.471325 48 H 9.671671 8.674389 4.626699 10.894552 10.001361 21 22 23 24 25 21 C 0.000000 22 C 6.830909 0.000000 23 C 4.712973 8.823589 0.000000 24 C 7.818122 2.537824 9.737701 0.000000 25 C 2.087147 7.641172 5.230763 7.970368 0.000000 26 C 8.919964 3.035042 11.051845 1.402920 9.145312 27 C 7.923292 3.766525 9.658377 1.403105 7.717695 28 C 9.957424 4.416210 12.139252 2.424540 9.969381 29 C 9.072200 4.950327 10.880106 2.424689 8.673023 30 C 10.029387 5.215544 12.065328 2.799978 9.757802 31 C 11.259710 6.621174 13.324545 4.229257 10.837053 32 H 4.794830 4.235885 4.841727 5.688578 5.922447 33 H 3.252363 3.764122 6.105016 4.580768 3.887728 34 H 2.648849 4.459144 5.152746 5.927737 4.131731 35 H 6.298038 4.864040 5.739794 4.855323 6.446911 36 H 5.964622 5.803992 4.337261 6.372019 6.411034 37 H 6.875164 4.702333 5.954265 5.378805 7.495196 38 H 3.676529 5.578224 5.086706 5.514822 3.138914 39 H 4.574344 7.202073 3.376877 7.304544 4.135088 40 H 4.612955 8.512977 2.163377 9.950798 5.907844 41 H 5.540617 9.384136 2.145529 9.744871 5.232630 42 H 1.080805 6.891294 4.799893 8.200861 3.147107 43 H 7.560202 1.081076 9.794797 2.946592 8.434244 44 H 3.132076 8.475687 5.778769 8.555206 1.081067 45 H 9.111662 2.745388 11.316577 2.163512 9.562209 46 H 7.258047 4.022664 8.734274 2.146586 6.942403 47 H 10.845726 5.084063 13.141087 3.409975 10.916983 48 H 9.366062 5.891502 11.014415 3.410214 8.734660 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412095 2.412273 1.402850 1.402014 0.000000 31 C 3.718017 3.719403 2.451941 2.453045 1.429281 32 H 6.812632 6.127965 8.077160 7.506246 8.384047 33 H 5.692810 4.836618 6.776267 6.072261 6.942379 34 H 6.976385 6.361808 8.189898 7.671536 8.499645 35 H 6.175523 4.653153 7.112689 5.833069 6.969412 36 H 7.656996 6.333576 8.709476 7.566442 8.673582 37 H 6.515669 5.584462 7.613298 6.829151 7.753762 38 H 6.857543 5.123443 7.696283 6.194149 7.411257 39 H 8.699358 6.870718 9.568417 7.934351 9.231993 40 H 11.136046 10.171212 12.359089 11.493724 12.526811 41 H 11.131784 9.360258 12.045739 10.422744 11.726786 42 H 9.237737 8.468671 10.358226 9.676429 10.560756 43 H 2.933856 4.309160 4.265562 5.311137 5.296184 44 H 9.732487 8.151814 10.447803 8.987491 10.109508 45 H 1.085595 3.406025 2.134632 3.876695 3.391099 46 H 3.395079 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157104 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254298 3.315316 0.000000 34 H 9.860543 2.586418 1.779276 0.000000 35 H 8.209487 3.061821 4.262395 4.716025 0.000000 36 H 9.948451 2.505693 4.735632 4.530751 1.776280 37 H 9.061025 2.487797 4.900107 4.856850 1.774644 38 H 8.573004 4.032778 2.551117 3.470923 3.471067 39 H 10.371393 4.285228 4.506256 4.628191 3.475856 40 H 13.875748 4.519558 6.127139 4.669933 6.483476 41 H 12.857399 5.783718 6.574140 6.173512 5.530227 42 H 11.839546 4.719934 3.649178 2.548087 6.703199 43 H 6.631095 5.175623 4.582826 5.225079 5.926548 44 H 11.093451 6.855923 4.776516 5.183204 7.044356 45 H 4.584413 6.847286 5.922219 7.009720 6.633309 46 H 4.601480 5.550360 4.326355 5.843834 3.811741 47 H 2.671110 8.960853 7.679294 9.041050 8.128110 48 H 2.673002 8.033463 6.550658 8.193962 6.060814 36 37 38 39 40 36 H 0.000000 37 H 1.775167 0.000000 38 H 3.968034 4.812838 0.000000 39 H 3.090788 4.641426 2.413445 0.000000 40 H 5.004404 6.210155 6.009133 4.953679 0.000000 41 H 4.483347 6.254667 4.749599 2.504938 4.301250 42 H 6.199541 7.013000 4.499670 5.237233 4.204093 43 H 6.850909 5.680138 6.555638 8.257518 9.354999 44 H 7.085534 8.241589 3.658947 4.495537 6.698018 45 H 7.966174 6.713314 7.401871 9.220410 11.195442 46 H 5.504454 4.984624 4.192126 5.839718 9.393581 47 H 9.695172 8.521342 8.735838 10.632249 13.276060 48 H 7.813687 7.251131 6.270374 7.896651 11.817916 41 42 43 44 45 41 H 0.000000 42 H 6.003695 0.000000 43 H 10.426752 7.554455 0.000000 44 H 5.441005 4.163721 9.271381 0.000000 45 H 11.588569 9.307998 2.291552 10.231681 0.000000 46 H 8.329011 7.866854 4.771086 7.348483 4.296628 47 H 13.103847 11.201850 4.726091 11.404295 2.462558 48 H 10.348274 10.060842 6.330373 8.927368 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303947 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864654 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3646674660 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3103236058 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3314. Iteration 1 A*A^-1 deviation from orthogonality is 4.35D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3314. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 809 242. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 -0.000000034 0.000000261 -0.000000503 2 9 0.000000323 -0.000000319 0.000000331 3 9 -0.000000376 0.000000885 0.000000867 4 8 0.000000176 0.000000511 0.000000352 5 7 0.000000252 -0.000000165 0.000001061 6 7 -0.000000478 0.000000275 -0.000000436 7 7 -0.000000215 -0.000000369 0.000000402 8 7 -0.000000189 -0.000000931 0.000000990 9 7 -0.000000271 -0.000000161 -0.000001050 10 6 -0.000000229 0.000000111 0.000000047 11 6 0.000000086 -0.000000120 -0.000000153 12 6 0.000000319 -0.000000417 0.000000372 13 6 -0.000000371 0.000000320 0.000000441 14 6 -0.000000360 0.000000277 -0.000000642 15 6 0.000000233 -0.000001149 -0.000000765 16 6 0.000000283 0.000000274 0.000000187 17 6 -0.000000288 0.000000712 0.000000665 18 6 0.000000105 -0.000000152 -0.000000769 19 6 -0.000000103 0.000000267 0.000000658 20 6 -0.000000222 0.000000978 0.000000657 21 6 0.000000603 0.000000459 0.000001559 22 6 0.000000432 -0.000001711 -0.000000682 23 6 -0.000000258 0.000000703 0.000000665 24 6 0.000000029 -0.000000294 -0.000000829 25 6 0.000000876 0.000001312 0.000002383 26 6 0.000000333 -0.000000741 -0.000000969 27 6 -0.000000034 0.000000015 -0.000000758 28 6 0.000000203 -0.000000504 -0.000001388 29 6 0.000000033 0.000000003 -0.000000637 30 6 -0.000000079 -0.000000295 -0.000000908 31 6 -0.000000344 -0.000000259 -0.000000939 32 1 0.000000019 -0.000000095 -0.000000309 33 1 0.000000372 -0.000000316 0.000000386 34 1 0.000000376 -0.000000494 0.000000427 35 1 -0.000000448 0.000000430 -0.000000561 36 1 -0.000000345 0.000000483 -0.000000477 37 1 -0.000000345 0.000000210 -0.000000938 38 1 -0.000000071 0.000000480 0.000000573 39 1 -0.000000519 0.000000869 0.000000506 40 1 0.000000034 0.000000122 0.000000657 41 1 -0.000000536 0.000001253 0.000000781 42 1 0.000000555 -0.000000411 0.000001160 43 1 0.000000565 -0.000001256 -0.000000757 44 1 0.000000125 0.000000477 0.000001704 45 1 0.000000277 -0.000001084 -0.000001064 46 1 -0.000000265 0.000000173 -0.000000477 47 1 0.000000119 -0.000000902 -0.000001273 48 1 -0.000000346 0.000000286 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002383 RMS 0.000000644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000718 RMS 0.000000141 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= 1.09D-11 DEPred=-3.10D-11 R=-3.52D-01 Trust test=-3.52D-01 RLast= 6.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-5.08599780D-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= 2.19664421D-03 Quartic linear search produced a step of -0.55003. Iteration 1 RMS(Cart)= 0.00000353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 -0.00000 0.00000 2.56084 R4 2.53439 0.00000 -0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 -0.00000 -0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 -0.00000 0.00000 2.53587 R10 2.44935 -0.00000 -0.00000 0.00000 -0.00000 2.44935 R11 2.59875 0.00000 0.00000 -0.00000 0.00000 2.59875 R12 2.50164 0.00000 -0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 -0.00000 0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 -0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 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0.00000 0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 0.00000 0.00000 -0.00000 0.00000 2.62288 R37 2.04954 -0.00000 -0.00000 0.00000 -0.00000 2.04953 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 0.00000 -0.00000 0.00000 0.00000 2.65148 R42 2.04292 -0.00000 -0.00000 0.00000 -0.00000 2.04292 R43 2.61881 0.00000 0.00000 -0.00000 0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 -0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 0.00000 0.00000 -0.00000 0.00000 2.05021 R47 2.65100 -0.00000 -0.00000 0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 -0.00000 0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 -0.00000 0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 -0.00000 0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 -0.00000 0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 -0.00000 0.00000 1.56047 A2 1.86151 -0.00000 -0.00000 0.00000 -0.00000 1.86151 A3 2.09060 -0.00000 -0.00000 -0.00000 -0.00000 2.09060 A4 1.91176 0.00000 0.00000 -0.00000 0.00000 1.91176 A5 2.26832 -0.00000 -0.00000 -0.00000 -0.00000 2.26832 A6 1.95702 0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 -0.00000 -0.00000 0.00000 -0.00000 1.78985 A8 1.78952 0.00000 0.00000 -0.00000 0.00000 1.78952 A9 1.87889 0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 -0.00000 -0.00000 0.00000 -0.00000 1.90030 A11 1.93689 0.00000 0.00000 -0.00000 0.00000 1.93689 A12 1.92264 -0.00000 -0.00000 -0.00000 -0.00000 1.92264 A13 1.90726 -0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 0.00000 -0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.94453 -0.00000 -0.00000 0.00000 -0.00000 1.94453 A17 1.85756 -0.00000 -0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 -0.00000 0.00000 -0.00000 0.00000 1.91038 A20 1.88470 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.00000 -0.00000 3.13945 D101 -3.12983 -0.00000 -0.00000 -0.00000 -0.00000 -3.12983 D102 0.02595 -0.00000 -0.00000 -0.00000 -0.00000 0.02595 D103 0.00896 -0.00000 0.00000 -0.00000 0.00000 0.00896 D104 -3.11844 0.00000 0.00000 -0.00000 0.00000 -3.11844 D105 3.13140 0.00000 0.00000 0.00000 0.00000 3.13140 D106 -0.00692 0.00000 0.00000 0.00000 0.00000 -0.00692 D107 -0.00746 0.00000 0.00000 -0.00000 0.00000 -0.00746 D108 3.13740 -0.00000 -0.00000 0.00000 -0.00000 3.13740 D109 -0.00434 -0.00000 -0.00000 0.00000 -0.00000 -0.00434 D110 -3.13922 0.00000 0.00000 -0.00000 0.00000 -3.13922 D111 3.12324 -0.00000 -0.00000 0.00000 -0.00000 3.12324 D112 -0.01164 -0.00000 -0.00000 0.00000 -0.00000 -0.01164 D113 0.00137 0.00000 -0.00000 0.00000 -0.00000 0.00137 D114 -3.13818 -0.00000 -0.00000 -0.00000 -0.00000 -3.13818 D115 3.13963 0.00000 0.00000 -0.00000 0.00000 3.13963 D116 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00007 D117 -0.00189 0.00000 0.00000 -0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 -0.00000 0.00000 -3.14053 D119 3.13304 -0.00000 -0.00000 0.00000 -0.00000 3.13304 D120 -0.00560 -0.00000 -0.00000 0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 -0.00000 0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 -0.00000 0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-4.319101D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748931 -1.664417 2.622761 2 9 0 -3.555847 -0.969126 1.768341 3 9 0 -6.961818 -0.892974 -1.449269 4 8 0 -0.770957 0.251586 -1.224674 5 7 0 -2.109151 1.983782 0.749137 6 7 0 1.548942 -1.080077 0.259547 7 7 0 -1.832909 2.689714 -0.368502 8 7 0 -3.694797 3.487538 0.625649 9 7 0 8.590526 0.980019 -1.725793 10 6 0 -1.492860 -0.226088 -0.115083 11 6 0 -0.877930 -1.596634 0.293735 12 6 0 -1.355120 0.789127 1.047521 13 6 0 -2.971502 -0.419449 -0.464913 14 6 0 -0.803470 -2.546286 -0.903104 15 6 0 0.481905 -1.425994 0.908973 16 6 0 -3.932426 -0.776902 0.480850 17 6 0 -3.422353 -0.231628 -1.772446 18 6 0 2.645807 -0.977215 1.082635 19 6 0 -5.275403 -0.941787 0.182419 20 6 0 -4.759819 -0.387369 -2.124187 21 6 0 -3.227269 2.461613 1.316808 22 6 0 2.399117 -1.256226 2.404357 23 6 0 -5.667109 -0.739837 -1.134718 24 6 0 3.931031 -0.573824 0.499595 25 6 0 -2.812033 3.580254 -0.395619 26 6 0 5.129822 -0.655453 1.223764 27 6 0 3.964125 -0.089743 -0.816944 28 6 0 6.329460 -0.255648 0.656742 29 6 0 5.158987 0.311282 -1.394561 30 6 0 6.349578 0.232057 -0.658448 31 6 0 7.584877 0.644239 -1.247502 32 1 0 -1.542635 -2.019855 1.054476 33 1 0 -0.300441 1.052188 1.158477 34 1 0 -1.726024 0.385126 1.988274 35 1 0 -0.126062 -2.143103 -1.657143 36 1 0 -1.792348 -2.676704 -1.350662 37 1 0 -0.432899 -3.524762 -0.586521 38 1 0 -0.969627 1.204756 -1.298574 39 1 0 -2.689641 0.037787 -2.525144 40 1 0 -5.988797 -1.215285 0.951106 41 1 0 -5.101288 -0.239682 -3.142948 42 1 0 -3.649741 2.040212 2.217961 43 1 0 3.081131 -1.233137 3.242838 44 1 0 -2.880747 4.322622 -1.178482 45 1 0 5.131357 -1.046993 2.236291 46 1 0 3.035147 -0.032131 -1.374384 47 1 0 7.254493 -0.322833 1.220381 48 1 0 5.179382 0.688078 -2.412240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443488 0.000000 3 F 8.753983 4.686091 0.000000 4 O 4.558934 4.266601 6.299780 0.000000 5 N 4.998845 3.442582 6.054511 2.947405 0.000000 6 N 2.562469 5.324250 8.682632 3.059112 4.796725 7 N 5.879797 4.574027 6.348970 2.793786 1.350469 8 N 7.090686 4.602924 5.845306 4.737501 2.188791 9 N 9.348453 12.788374 15.667162 9.403143 11.027960 10 C 3.819713 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120812 6.367644 2.394353 3.813486 12 C 3.595594 2.907617 6.363842 2.406879 1.443882 13 C 4.992525 2.372978 4.137125 2.422793 2.827205 14 C 3.952134 4.147244 6.399765 2.816478 4.995620 15 C 1.750776 4.153394 7.826521 2.989379 4.285521 16 C 5.224038 1.355136 3.593890 3.736507 3.319291 17 C 6.226584 3.619240 3.615195 2.750174 3.604293 18 C 2.538183 6.239454 9.936001 4.302081 5.611448 19 C 6.539883 2.339395 2.347080 4.867657 4.348020 20 C 7.383137 4.115795 2.357955 4.138648 4.572133 21 C 5.877058 3.475890 5.731605 4.168551 1.341924 22 C 1.713894 5.995711 10.129635 5.049033 5.793262 23 C 7.492601 3.596909 1.341143 4.996330 4.860667 24 C 3.977812 7.603902 11.070415 5.075736 6.564100 25 C 7.021229 5.092429 6.191984 3.991661 2.086440 26 C 4.708228 8.708376 12.385851 6.452656 7.719687 27 C 4.964740 8.000437 10.973662 4.764845 6.605815 28 C 6.082118 9.973164 13.472177 7.362943 8.731193 29 C 6.284175 9.359045 12.180606 5.932677 7.760059 30 C 6.762410 10.268865 13.382240 7.143039 8.752138 31 C 8.187734 11.653926 14.629083 8.365086 9.987748 32 H 2.799488 2.380474 6.075043 3.308996 4.055032 33 H 3.259640 3.880118 7.413362 2.557686 2.075297 34 H 3.275455 2.287055 6.392478 3.354552 2.058628 35 H 4.394581 4.987543 6.952237 2.517430 5.172427 36 H 4.823994 3.969123 5.469446 3.103868 5.121490 37 H 3.893212 4.672201 7.092069 3.844779 5.910826 38 H 5.153878 4.562922 6.350554 0.976454 2.469518 39 H 6.420452 4.494241 4.502813 2.327720 3.852893 40 H 6.956517 2.578315 2.610068 5.840512 5.032542 41 H 8.336567 5.200119 2.599406 4.761606 5.389342 42 H 5.765106 3.044189 5.746478 4.830974 2.129330 43 H 2.451459 6.803920 11.090194 6.082898 6.595918 44 H 7.966722 6.094433 6.628039 4.585486 3.127499 45 H 4.442547 8.700147 12.643258 6.964330 7.988878 46 H 4.885520 7.361786 10.034241 3.819599 5.919210 47 H 6.788877 10.843496 14.476036 8.409286 9.655069 48 H 7.107345 9.824857 12.281522 6.083369 8.049588 6 7 8 9 10 6 N 0.000000 7 N 5.103203 0.000000 8 N 6.963758 2.256432 0.000000 9 N 7.600624 10.649567 12.757197 0.000000 10 C 3.181541 2.946482 4.380437 10.282205 0.000000 11 C 2.481473 4.441094 5.821830 10.018448 1.556813 12 C 3.542372 2.417774 3.596316 10.326838 1.549607 13 C 4.625547 3.312490 4.120320 11.714471 1.531716 14 C 3.005888 5.362950 6.863227 10.067710 2.545497 15 C 1.296140 4.891764 6.455069 8.858929 2.527482 16 C 5.494204 4.140870 4.273510 12.836681 2.570995 17 C 5.437154 3.609936 4.433654 12.073919 2.543586 18 C 1.375197 5.967501 7.768277 6.859862 4.373476 19 C 6.826181 5.034091 4.723737 14.127936 3.861135 20 C 6.779565 4.595397 4.869372 13.426100 3.838689 21 C 6.039334 2.199213 1.322424 12.292795 3.504600 22 C 2.313879 6.416325 7.924827 7.771259 4.749342 23 C 7.357386 5.200961 4.985941 14.373149 4.327580 24 C 2.447093 6.680365 8.640822 5.392371 5.469675 25 C 6.416076 1.323813 1.353091 11.770681 4.038212 26 C 3.732657 7.887019 9.767088 4.832300 6.770287 27 C 2.823598 6.444539 8.575377 4.834665 5.503625 28 C 4.867320 8.737880 10.700380 3.509382 7.860361 29 C 4.207658 7.456295 9.620776 3.511749 6.795064 30 C 5.060684 8.548522 10.636565 2.592397 7.874577 31 C 6.455771 9.677360 11.782363 1.163117 9.189404 32 H 3.327603 4.928404 5.928497 10.927493 2.141949 33 H 2.962236 2.713229 4.211471 9.347380 2.162824 34 H 3.982552 3.298021 3.918900 10.980865 2.202739 35 H 2.758508 5.284888 7.046355 9.259455 2.814433 36 H 4.038095 5.455706 6.747074 11.014373 2.760774 37 H 3.258835 6.373952 7.828262 10.149541 3.496716 38 H 3.740507 1.953303 4.042311 9.572332 1.929180 39 H 5.193237 3.523892 4.778977 11.347639 2.703758 40 H 7.570603 5.853357 5.242605 14.984719 4.725327 41 H 7.517233 5.192419 5.483859 13.818892 4.710510 42 H 6.371647 3.226844 2.152265 12.903539 3.902735 43 H 3.357239 7.251091 8.663005 7.742014 5.762914 44 H 7.132968 2.102480 2.148238 11.960880 4.873172 45 H 4.091737 8.321594 10.052717 5.636731 7.076941 46 H 2.444735 5.667293 7.853684 5.657753 4.703861 47 H 5.835232 9.704682 11.608599 3.487455 8.849238 48 H 4.841995 7.573350 9.788605 3.491753 7.115578 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903105 3.068519 0.000000 15 C 1.502261 2.881079 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851807 4.482291 17 C 3.550554 3.642473 1.395775 3.601659 4.884645 18 C 3.663710 4.373628 5.853219 4.278160 2.216762 19 C 4.447357 4.371851 2.449455 4.873496 5.823138 20 C 4.730511 4.799568 2.439733 4.669547 6.144467 21 C 4.799525 2.524810 3.397126 5.990147 5.388672 22 C 3.912754 4.485395 6.146256 4.781225 2.437354 23 C 5.070583 5.068841 2.795994 5.193447 6.515970 24 C 4.920836 5.486461 6.971303 5.317299 3.576347 25 C 5.569212 3.463471 4.003481 6.467330 6.133067 26 C 6.151737 6.646228 8.278816 6.580484 4.721860 27 C 5.191322 5.704648 6.952378 5.363952 4.109771 28 C 7.340061 7.765117 9.369784 7.652374 5.968855 29 C 6.552470 6.973212 8.216025 6.630092 5.495407 30 C 7.515825 7.910943 9.345825 7.677573 6.295675 31 C 8.889096 9.231017 10.638657 8.981226 7.706391 32 H 1.095297 2.815243 2.628974 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177579 2.610690 34 H 2.741915 1.088946 2.866476 4.219520 3.052867 35 H 2.160986 4.174178 3.533967 1.090877 2.732915 36 H 2.169506 4.237268 2.696323 1.093251 3.441287 37 H 2.165775 4.704277 4.012762 1.093144 2.734629 38 H 3.223606 2.413609 2.709343 3.775489 3.728412 39 H 3.728231 3.887080 2.129099 3.586933 4.898420 40 H 5.167061 5.049547 3.426738 5.665445 6.474269 41 H 5.611494 5.714215 3.426394 5.367361 6.999818 42 H 4.961071 2.863639 3.702398 6.235243 5.549642 43 H 4.950101 5.346896 7.144500 5.831236 3.498584 44 H 6.419991 4.446146 4.796317 7.181421 6.979361 45 H 6.339334 6.845356 8.564265 6.879378 4.850033 46 H 4.532380 5.080801 6.087446 4.612815 3.698056 47 H 8.283571 8.682844 10.364388 8.624598 6.868907 48 H 7.016640 7.394584 8.453142 6.966571 6.129115 16 17 18 19 20 16 C 0.000000 17 C 2.373783 0.000000 18 C 6.608739 6.747590 0.000000 19 C 1.385581 2.785608 7.972278 0.000000 20 C 2.760894 1.391686 8.091658 2.427681 0.000000 21 C 3.418195 4.103060 6.809802 4.130959 4.722908 22 C 6.634612 7.237749 1.373191 7.995883 8.515456 23 C 2.370772 2.388284 8.606833 1.388908 1.387969 24 C 7.866101 7.703994 1.467808 9.219242 9.080191 25 C 4.583480 4.098609 7.262491 5.181812 4.745930 26 C 9.093460 9.071748 2.508741 10.461123 10.444408 27 C 8.031935 7.449374 2.476685 9.332394 8.826362 28 C 10.276622 10.049846 3.777743 11.634802 11.433417 29 C 9.346395 8.606797 3.756700 10.627019 9.970114 30 C 10.394018 9.846148 4.267508 11.714313 11.222779 31 C 11.732652 11.054494 5.696758 13.036370 12.418708 32 H 2.754102 3.837002 4.316358 3.981993 4.808241 33 H 4.122629 4.470440 3.578353 5.447832 5.721386 34 H 2.913906 4.171443 4.667876 4.197607 5.168462 35 H 4.574486 3.812160 4.068039 5.598469 4.977191 36 H 3.397590 2.968706 5.339141 4.182337 3.826915 37 H 4.575664 4.603041 4.330647 5.541920 5.561465 38 H 3.983905 2.881600 4.847939 5.033953 4.193096 39 H 3.353243 1.084438 6.520223 3.869965 2.151084 40 H 2.154525 3.869361 8.638887 1.083796 3.413688 41 H 3.845355 2.167294 8.855337 3.403135 1.084567 42 H 3.321686 4.597425 7.073030 3.959612 5.097026 43 H 7.551603 8.273537 2.218441 8.904084 9.539433 44 H 5.464848 4.624643 7.983967 5.941416 5.158419 45 H 9.236162 9.481601 2.741122 10.608021 10.829785 46 H 7.248701 6.472833 2.661148 8.503902 7.838999 47 H 11.220528 11.088750 4.656949 12.588041 12.471327 48 H 9.671669 8.674391 4.626699 10.894551 10.001364 21 22 23 24 25 21 C 0.000000 22 C 6.830908 0.000000 23 C 4.712970 8.823589 0.000000 24 C 7.818118 2.537824 9.737701 0.000000 25 C 2.087147 7.641170 5.230766 7.970362 0.000000 26 C 8.919962 3.035042 11.051845 1.402920 9.145309 27 C 7.923286 3.766526 9.658378 1.403105 7.717688 28 C 9.957422 4.416210 12.139252 2.424540 9.969378 29 C 9.072195 4.950328 10.880107 2.424689 8.673017 30 C 10.029384 5.215544 12.065329 2.799978 9.757797 31 C 11.259708 6.621174 13.324546 4.229257 10.837048 32 H 4.794827 4.235885 4.841725 5.688578 5.922446 33 H 3.252364 3.764121 6.105016 4.580763 3.887727 34 H 2.648849 4.459142 5.152744 5.927733 4.131731 35 H 6.298037 4.864039 5.739798 4.855323 6.446913 36 H 5.964621 5.803991 4.337264 6.372019 6.411037 37 H 6.875162 4.702332 5.954266 5.378807 7.495197 38 H 3.676528 5.578222 5.086711 5.514817 3.138914 39 H 4.574339 7.202077 3.376877 7.304547 4.135086 40 H 4.612955 8.512973 2.163377 9.950795 5.907850 41 H 5.540611 9.384138 2.145529 9.744874 5.232630 42 H 1.080805 6.891293 4.799886 8.200857 3.147107 43 H 7.560203 1.081076 9.794797 2.946592 8.434244 44 H 3.132076 8.475686 5.778773 8.555200 1.081067 45 H 9.111662 2.745389 11.316577 2.163512 9.562207 46 H 7.258039 4.022664 8.734275 2.146586 6.942393 47 H 10.845726 5.084063 13.141088 3.409975 10.916981 48 H 9.366056 5.891502 11.014416 3.410213 8.734653 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718017 3.719402 2.451941 2.453045 1.429280 32 H 6.812631 6.127965 8.077160 7.506246 8.384047 33 H 5.692808 4.836612 6.776265 6.072256 6.942376 34 H 6.976382 6.361804 8.189896 7.671532 8.499642 35 H 6.175521 4.653155 7.112687 5.833070 6.969411 36 H 7.656995 6.333578 8.709475 7.566443 8.673581 37 H 6.515668 5.584466 7.613298 6.829154 7.753763 38 H 6.857539 5.123436 7.696279 6.194144 7.411252 39 H 8.699362 6.870721 9.568421 7.934354 9.231997 40 H 11.136043 10.171209 12.359086 11.493722 12.526809 41 H 11.131786 9.360261 12.045742 10.422748 11.726790 42 H 9.237736 8.468666 10.358225 9.676425 10.560754 43 H 2.933857 4.309160 4.265562 5.311138 5.296185 44 H 9.732484 8.151806 10.447800 8.987484 10.109503 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395080 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254296 3.315314 0.000000 34 H 9.860541 2.586415 1.779276 0.000000 35 H 8.209486 3.061822 4.262394 4.716024 0.000000 36 H 9.948450 2.505693 4.735631 4.530750 1.776280 37 H 9.061026 2.487797 4.900105 4.856847 1.774644 38 H 8.573000 4.032778 2.551114 3.470922 3.471070 39 H 10.371397 4.285230 4.506257 4.628190 3.475865 40 H 13.875746 4.519554 6.127139 4.669932 6.483476 41 H 12.857403 5.783718 6.574140 6.173511 5.530235 42 H 11.839544 4.719929 3.649179 2.548088 6.703198 43 H 6.631095 5.175622 4.582827 5.225079 5.926546 44 H 11.093447 6.855921 4.776515 5.183204 7.044359 45 H 4.584413 6.847286 5.922218 7.009718 6.633306 46 H 4.601479 5.550361 4.326347 5.843828 3.811745 47 H 2.671110 8.960853 7.679293 9.041048 8.128107 48 H 2.673002 8.033464 6.550653 8.193957 6.060816 36 37 38 39 40 36 H 0.000000 37 H 1.775167 0.000000 38 H 3.968037 4.812840 0.000000 39 H 3.090793 4.641433 2.413449 0.000000 40 H 5.004404 6.210152 6.009137 4.953679 0.000000 41 H 4.483353 6.254673 4.749604 2.504938 4.301250 42 H 6.199538 7.012997 4.499668 5.237227 4.204089 43 H 6.850907 5.680136 6.555637 8.257522 9.354996 44 H 7.085536 8.241590 3.658947 4.495535 6.698024 45 H 7.966172 6.713311 7.401868 9.220413 11.195438 46 H 5.504457 4.984630 4.192118 5.839721 9.393579 47 H 9.695170 8.521340 8.735835 10.632253 13.276058 48 H 7.813689 7.251135 6.270369 7.896654 11.817915 41 42 43 44 45 41 H 0.000000 42 H 6.003687 0.000000 43 H 10.426754 7.554457 0.000000 44 H 5.441006 4.163721 9.271382 0.000000 45 H 11.588572 9.307999 2.291552 10.231679 0.000000 46 H 8.329015 7.866847 4.771086 7.348474 4.296628 47 H 13.103850 11.201851 4.726091 11.404293 2.462558 48 H 10.348278 10.060837 6.330373 8.927360 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3651678737 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3108239801 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= 0.000000 0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. 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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3617 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1461 484. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 2 cycles NFock= 2 Conv=0.51D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000249 -0.000000715 -0.000000662 2 9 0.000000217 -0.000000273 0.000000297 3 9 -0.000000313 0.000000893 0.000000877 4 8 -0.000000156 0.000000410 0.000000266 5 7 0.000000353 -0.000000102 0.000000861 6 7 -0.000000198 -0.000000244 -0.000000518 7 7 0.000000087 0.000000189 0.000001139 8 7 0.000000383 0.000000089 0.000001525 9 7 -0.000000180 -0.000000125 -0.000001100 10 6 -0.000000067 0.000000126 0.000000157 11 6 0.000000027 -0.000000073 -0.000000174 12 6 0.000000230 -0.000000214 0.000000454 13 6 -0.000000130 0.000000340 0.000000340 14 6 -0.000000317 0.000000319 -0.000000569 15 6 0.000000055 -0.000000416 -0.000000544 16 6 0.000000131 0.000000138 0.000000393 17 6 -0.000000271 0.000000744 0.000000578 18 6 0.000000198 -0.000000455 -0.000000745 19 6 -0.000000034 0.000000296 0.000000632 20 6 -0.000000331 0.000000941 0.000000663 21 6 0.000000384 -0.000000113 0.000001251 22 6 0.000000297 -0.000000924 -0.000000668 23 6 -0.000000226 0.000000723 0.000000679 24 6 0.000000014 -0.000000422 -0.000000842 25 6 0.000000170 0.000000338 0.000001567 26 6 0.000000276 -0.000000727 -0.000000989 27 6 -0.000000062 -0.000000011 -0.000000711 28 6 0.000000163 -0.000000571 -0.000001277 29 6 -0.000000058 0.000000013 -0.000000650 30 6 -0.000000038 -0.000000277 -0.000000958 31 6 -0.000000395 -0.000000272 -0.000000901 32 1 0.000000076 -0.000000181 -0.000000344 33 1 0.000000269 -0.000000325 0.000000373 34 1 0.000000366 -0.000000450 0.000000414 35 1 -0.000000426 0.000000461 -0.000000586 36 1 -0.000000391 0.000000496 -0.000000471 37 1 -0.000000340 0.000000198 -0.000000943 38 1 -0.000000116 0.000000434 0.000000496 39 1 -0.000000415 0.000000910 0.000000464 40 1 0.000000061 0.000000133 0.000000639 41 1 -0.000000515 0.000001253 0.000000783 42 1 0.000000503 -0.000000429 0.000001224 43 1 0.000000497 -0.000001165 -0.000000777 44 1 0.000000136 0.000000510 0.000001741 45 1 0.000000283 -0.000001035 -0.000001080 46 1 -0.000000230 0.000000161 -0.000000472 47 1 0.000000125 -0.000000884 -0.000001260 48 1 -0.000000343 0.000000284 -0.000000571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001741 RMS 0.000000590 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 0.000000036 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= -3.64D-12 DEPred=-4.32D-11 R= 8.42D-02 Trust test= 8.42D-02 RLast= 2.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-1.38784493D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664423D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001754 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 -0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 -0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59495 0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 -0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 0.00000 0.00000 0.00000 0.00000 2.09060 A4 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 -0.00000 0.00000 -0.00000 -0.00000 2.26832 A6 1.95702 0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 -0.00000 0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 0.00000 0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 0.00000 0.00000 -0.00000 -0.00000 1.90030 A11 1.93689 -0.00000 0.00000 0.00000 0.00000 1.93689 A12 1.92264 -0.00000 0.00000 -0.00000 -0.00000 1.92264 A13 1.90726 -0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.94453 -0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 -0.00000 0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 -0.00000 0.00000 -0.00000 -0.00000 1.92505 A19 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88470 0.00000 0.00000 0.00000 0.00000 1.88471 A21 1.91835 0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 -0.00000 0.00000 0.00000 0.00000 1.90272 A23 1.88349 -0.00000 0.00000 -0.00000 -0.00000 1.88349 A24 1.89623 -0.00000 0.00000 -0.00000 -0.00000 1.89623 A25 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90749 0.00000 0.00000 -0.00000 -0.00000 1.90749 A27 2.14424 0.00000 0.00000 0.00000 0.00000 2.14424 A28 2.10457 -0.00000 0.00000 0.00000 0.00000 2.10457 A29 2.03435 0.00000 0.00000 -0.00000 -0.00000 2.03435 A30 1.91942 0.00000 0.00000 0.00000 0.00000 1.91942 A31 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A32 1.92369 0.00000 0.00000 0.00000 0.00000 1.92369 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89706 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89485 -0.00000 0.00000 -0.00000 -0.00000 1.89485 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A38 2.17768 -0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.08186 0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04553 -0.00000 0.00000 -0.00000 -0.00000 2.04553 A41 2.15577 0.00000 0.00000 0.00000 0.00000 2.15577 A42 2.13191 0.00000 0.00000 0.00000 0.00000 2.13192 A43 2.05488 0.00000 0.00000 0.00000 0.00000 2.05488 A44 2.09637 -0.00000 0.00000 -0.00000 -0.00000 2.09637 A45 2.00160 -0.00000 0.00000 -0.00000 -0.00000 2.00160 A46 2.07282 0.00000 0.00000 0.00000 0.00000 2.07282 A47 2.20865 0.00000 0.00000 0.00000 0.00000 2.20865 A48 2.04913 -0.00000 0.00000 0.00000 0.00000 2.04913 A49 2.11211 0.00000 0.00000 0.00000 0.00000 2.11211 A50 2.12194 -0.00000 0.00000 -0.00000 -0.00000 2.12194 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12321 0.00000 0.00000 -0.00000 -0.00000 2.12321 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 1.92807 -0.00000 0.00000 -0.00000 -0.00000 1.92807 A55 2.14073 -0.00000 0.00000 -0.00000 -0.00000 2.14072 A56 2.21437 0.00000 0.00000 0.00000 0.00000 2.21437 A57 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A58 2.11025 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.08999 A78 2.09068 0.00000 0.00000 -0.00000 -0.00000 2.09068 A79 2.10278 -0.00000 0.00000 0.00000 0.00000 2.10278 A80 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A81 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A82 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A83 2.09586 -0.00000 0.00000 -0.00000 -0.00000 2.09586 A84 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12107 -0.00000 0.00000 -0.00000 -0.00000 -3.12107 D3 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D4 3.12494 0.00000 0.00000 0.00000 0.00000 3.12494 D5 -2.84355 0.00000 0.00000 -0.00000 -0.00000 -2.84355 D6 -0.75946 -0.00000 0.00000 -0.00000 -0.00000 -0.75946 D7 1.35325 -0.00000 0.00000 -0.00000 -0.00000 1.35325 D8 3.00371 0.00000 0.00000 0.00000 0.00000 3.00371 D9 0.01494 0.00000 0.00000 0.00000 0.00000 0.01494 D10 -1.01660 -0.00000 0.00000 0.00000 0.00000 -1.01660 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-3.12983 D102 0.02595 -0.00000 0.00000 -0.00000 -0.00000 0.02595 D103 0.00896 -0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11844 -0.00000 0.00000 0.00000 0.00000 -3.11844 D105 3.13140 0.00000 0.00000 0.00000 0.00000 3.13140 D106 -0.00692 0.00000 0.00000 0.00000 0.00000 -0.00692 D107 -0.00746 0.00000 0.00000 0.00000 0.00000 -0.00746 D108 3.13740 -0.00000 0.00000 0.00000 0.00000 3.13740 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13922 D111 3.12324 -0.00000 0.00000 -0.00000 -0.00000 3.12324 D112 -0.01164 -0.00000 0.00000 -0.00000 -0.00000 -0.01164 D113 0.00137 -0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13818 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D116 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00007 D117 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D119 3.13304 0.00000 0.00000 -0.00000 -0.00000 3.13304 D120 -0.00560 0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 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 0.000018 0.000004 NO Predicted change in Energy=-3.822438D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664386 2.622770 2 9 0 -3.555856 -0.969136 1.768333 3 9 0 -6.961808 -0.892990 -1.449298 4 8 0 -0.770953 0.251602 -1.224659 5 7 0 -2.109168 1.983784 0.749151 6 7 0 1.548945 -1.080072 0.259550 7 7 0 -1.832925 2.689721 -0.368485 8 7 0 -3.694820 3.487534 0.625662 9 7 0 8.590535 0.979979 -1.725814 10 6 0 -1.492861 -0.226080 -0.115074 11 6 0 -0.877927 -1.596624 0.293743 12 6 0 -1.355133 0.789131 1.047534 13 6 0 -2.971500 -0.419447 -0.464914 14 6 0 -0.803465 -2.546276 -0.903096 15 6 0 0.481908 -1.425981 0.908979 16 6 0 -3.932428 -0.776909 0.480841 17 6 0 -3.422344 -0.231623 -1.772450 18 6 0 2.645811 -0.977204 1.082636 19 6 0 -5.275402 -0.941800 0.182400 20 6 0 -4.759807 -0.387370 -2.124200 21 6 0 -3.227290 2.461608 1.316819 22 6 0 2.399121 -1.256201 2.404361 23 6 0 -5.667101 -0.739847 -1.134738 24 6 0 3.931036 -0.573822 0.499592 25 6 0 -2.812052 3.580257 -0.395602 26 6 0 5.129828 -0.655455 1.223759 27 6 0 3.964130 -0.089749 -0.816950 28 6 0 6.329468 -0.255660 0.656732 29 6 0 5.158994 0.311266 -1.394571 30 6 0 6.349585 0.232037 -0.658461 31 6 0 7.584885 0.644208 -1.247519 32 1 0 -1.542631 -2.019847 1.054484 33 1 0 -0.300456 1.052197 1.158497 34 1 0 -1.726040 0.385125 1.988284 35 1 0 -0.126061 -2.143090 -1.657138 36 1 0 -1.792344 -2.676699 -1.350653 37 1 0 -0.432889 -3.524750 -0.586515 38 1 0 -0.969630 1.204770 -1.298558 39 1 0 -2.689629 0.037800 -2.525142 40 1 0 -5.988799 -1.215306 0.951082 41 1 0 -5.101270 -0.239680 -3.142962 42 1 0 -3.649764 2.040201 2.217969 43 1 0 3.081135 -1.233106 3.242842 44 1 0 -2.880767 4.322627 -1.178463 45 1 0 5.131363 -1.046990 2.236288 46 1 0 3.035152 -0.032134 -1.374388 47 1 0 7.254501 -0.322848 1.220369 48 1 0 5.179389 0.688056 -2.412251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443495 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558922 4.266601 6.299780 0.000000 5 N 4.998833 3.442582 6.054512 2.947405 0.000000 6 N 2.562469 5.324259 8.682630 3.059110 4.796740 7 N 5.879782 4.574026 6.348969 2.793786 1.350469 8 N 7.090674 4.602925 5.845311 4.737504 2.188791 9 N 9.348452 12.788391 15.667158 9.403146 11.027998 10 C 3.819707 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367644 2.394353 3.813485 12 C 3.595582 2.907617 6.363843 2.406878 1.443882 13 C 4.992524 2.372978 4.137125 2.422793 2.827205 14 C 3.952139 4.147236 6.399755 2.816483 4.995620 15 C 1.750776 4.153400 7.826522 2.989373 4.285524 16 C 5.224043 1.355136 3.593891 3.736507 3.319291 17 C 6.226582 3.619240 3.615195 2.750174 3.604293 18 C 2.538183 6.239465 9.936001 4.302075 5.611461 19 C 6.539889 2.339395 2.347080 4.867657 4.348021 20 C 7.383137 4.115794 2.357955 4.138649 4.572133 21 C 5.877048 3.475892 5.731610 4.168553 1.341924 22 C 1.713894 5.995722 10.129639 5.049022 5.793263 23 C 7.492605 3.596909 1.341143 4.996331 4.860667 24 C 3.977812 7.603916 11.070414 5.075733 6.564122 25 C 7.021215 5.092429 6.191985 3.991662 2.086440 26 C 4.708228 8.708391 12.385852 6.452652 7.719709 27 C 4.964740 8.000450 10.973658 4.764846 6.605843 28 C 6.082119 9.973181 13.472177 7.362942 8.731221 29 C 6.284175 9.359060 12.180601 5.932681 7.760093 30 C 6.762410 10.268881 13.382238 7.143040 8.752171 31 C 8.187733 11.653942 14.629080 8.365088 9.987784 32 H 2.799489 2.380473 6.075048 3.308997 4.055028 33 H 3.259622 3.880118 7.413363 2.557685 2.075297 34 H 3.275448 2.287056 6.392480 3.354552 2.058627 35 H 4.394585 4.987536 6.952221 2.517433 5.172429 36 H 4.823998 3.969109 5.469433 3.103878 5.121489 37 H 3.893221 4.672194 7.092061 3.844782 5.910826 38 H 5.153865 4.562922 6.350552 0.976454 2.469519 39 H 6.420447 4.494241 4.502813 2.327721 3.852893 40 H 6.956526 2.578316 2.610068 5.840512 5.032543 41 H 8.336566 5.200119 2.599406 4.761606 5.389342 42 H 5.765099 3.044191 5.746485 4.830975 2.129330 43 H 2.451459 6.803933 11.090200 6.082885 6.595917 44 H 7.966707 6.094433 6.628040 4.585488 3.127499 45 H 4.442547 8.700162 12.643260 6.964325 7.988896 46 H 4.885520 7.361797 10.034236 3.819602 5.919237 47 H 6.788877 10.843513 14.476036 8.409285 9.655097 48 H 7.107345 9.824871 12.281516 6.083374 8.049624 6 7 8 9 10 6 N 0.000000 7 N 5.103215 0.000000 8 N 6.963773 2.256432 0.000000 9 N 7.600623 10.649605 12.757242 0.000000 10 C 3.181545 2.946481 4.380438 10.282215 0.000000 11 C 2.481472 4.441094 5.821831 10.018447 1.556813 12 C 3.542387 2.417774 3.596316 10.326868 1.549607 13 C 4.625549 3.312488 4.120321 11.714475 1.531716 14 C 3.005883 5.362952 6.863228 10.067700 2.545497 15 C 1.296140 4.891765 6.455072 8.858929 2.527481 16 C 5.494209 4.140868 4.273512 12.836690 2.570995 17 C 5.437150 3.609933 4.433656 12.073915 2.543586 18 C 1.375198 5.967510 7.768289 6.859862 4.373478 19 C 6.826184 5.034090 4.723740 14.127942 3.861135 20 C 6.779561 4.595395 4.869375 13.426094 3.838689 21 C 6.039349 2.199213 1.322424 12.292837 3.504601 22 C 2.313879 6.416322 7.924829 7.771259 4.749340 23 C 7.357385 5.200960 4.985946 14.373147 4.327580 24 C 2.447093 6.680383 8.640844 5.392371 5.469680 25 C 6.416088 1.323813 1.353091 11.770723 4.038213 26 C 3.732657 7.887039 9.767113 4.832299 6.770292 27 C 2.823599 6.444565 8.575406 4.834664 5.503632 28 C 4.867320 8.737906 10.700412 3.509381 7.860368 29 C 4.207658 7.456328 9.620812 3.511749 6.795074 30 C 5.060684 8.548553 10.636602 2.592396 7.874586 31 C 6.455771 9.677395 11.782405 1.163117 9.189413 32 H 3.327603 4.928401 5.928495 10.927492 2.141949 33 H 2.962256 2.713230 4.211471 9.347416 2.162824 34 H 3.982568 3.298021 3.918900 10.980897 2.202739 35 H 2.758504 5.284890 7.046356 9.259446 2.814432 36 H 4.038092 5.455709 6.747074 11.014365 2.760775 37 H 3.258826 6.373954 7.828263 10.149521 3.496716 38 H 3.740511 1.953303 4.042313 9.572347 1.929180 39 H 5.193231 3.523889 4.778979 11.347631 2.703758 40 H 7.570607 5.853356 5.242609 14.984727 4.725327 41 H 7.517227 5.192417 5.483863 13.818879 4.710510 42 H 6.371662 3.226844 2.152265 12.903582 3.902736 43 H 3.357239 7.251085 8.663004 7.742014 5.762911 44 H 7.132979 2.102480 2.148238 11.960923 4.873173 45 H 4.091736 8.321608 10.052737 5.636731 7.076944 46 H 2.444736 5.667320 7.853712 5.657752 4.703869 47 H 5.835232 9.704707 11.608631 3.487455 8.849244 48 H 4.841996 7.573387 9.788646 3.491752 7.115588 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068514 0.000000 15 C 1.502261 2.881083 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851798 4.482294 17 C 3.550555 3.642473 1.395775 3.601655 4.884643 18 C 3.663710 4.373640 5.853221 4.278157 2.216762 19 C 4.447356 4.371852 2.449455 4.873486 5.823141 20 C 4.730511 4.799568 2.439733 4.669540 6.144466 21 C 4.799525 2.524810 3.397128 5.990146 5.388676 22 C 3.912754 4.485397 6.146257 4.781226 2.437355 23 C 5.070583 5.068842 2.795994 5.193438 6.515970 24 C 4.920836 5.486480 6.971306 5.317293 3.576347 25 C 5.569213 3.463472 4.003481 6.467332 6.133068 26 C 6.151736 6.646248 8.278819 6.580478 4.721860 27 C 5.191323 5.704673 6.952381 5.363946 4.109771 28 C 7.340060 7.765140 9.369788 7.652366 5.968855 29 C 6.552470 6.973240 8.216029 6.630084 5.495407 30 C 7.515825 7.910970 9.345829 7.677565 6.295675 31 C 8.889095 9.231045 10.638661 8.981216 7.706391 32 H 1.095297 2.815238 2.628977 2.157688 2.114854 33 H 2.845616 1.092639 3.454805 4.177582 2.610693 34 H 2.741915 1.088946 2.866477 4.219518 3.052874 35 H 2.160986 4.174181 3.533959 1.090877 2.732916 36 H 2.169506 4.237267 2.696318 1.093251 3.441287 37 H 2.165775 4.704277 4.012760 1.093144 2.734628 38 H 3.223607 2.413610 2.709341 3.775493 3.728409 39 H 3.728232 3.887080 2.129099 3.586933 4.898417 40 H 5.167060 5.049548 3.426738 5.665434 6.474273 41 H 5.611494 5.714215 3.426394 5.367356 6.999815 42 H 4.961071 2.863638 3.702401 6.235241 5.549647 43 H 4.950101 5.346896 7.144501 5.831238 3.498585 44 H 6.419992 4.446146 4.796317 7.181423 6.979362 45 H 6.339333 6.845371 8.564268 6.879373 4.850032 46 H 4.532381 5.080825 6.087448 4.612809 3.698057 47 H 8.283570 8.682867 10.364392 8.624590 6.868907 48 H 7.016641 7.394614 8.453146 6.966563 6.129115 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608745 6.747586 0.000000 19 C 1.385581 2.785608 7.972283 0.000000 20 C 2.760894 1.391686 8.091655 2.427681 0.000000 21 C 3.418198 4.103063 6.809816 4.130963 4.722912 22 C 6.634618 7.237746 1.373191 7.995890 8.515455 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866109 7.703991 1.467808 9.219247 9.080187 25 C 4.583481 4.098609 7.262501 5.181812 4.745931 26 C 9.093469 9.071745 2.508741 10.461130 10.444404 27 C 8.031941 7.449370 2.476685 9.332398 8.826356 28 C 10.276631 10.049843 3.777743 11.634809 11.433413 29 C 9.346403 8.606793 3.756700 10.627024 9.970108 30 C 10.394026 9.846144 4.267508 11.714319 11.222773 31 C 11.732660 11.054490 5.696758 13.036376 12.418701 32 H 2.754105 3.837007 4.316358 3.981997 4.808247 33 H 4.122629 4.470440 3.578368 5.447832 5.721386 34 H 2.913907 4.171444 4.667893 4.197608 5.168463 35 H 4.574476 3.812150 4.068037 5.598456 4.977177 36 H 3.397577 2.968705 5.339139 4.182322 3.826910 37 H 4.575659 4.603039 4.330641 5.541913 5.561461 38 H 3.983904 2.881598 4.847939 5.033952 4.193094 39 H 3.353242 1.084438 6.520216 3.869964 2.151084 40 H 2.154526 3.869361 8.638895 1.083796 3.413687 41 H 3.845355 2.167294 8.855331 3.403135 1.084567 42 H 3.321690 4.597428 7.073046 3.959617 5.097031 43 H 7.551611 8.273534 2.218441 8.904093 9.539432 44 H 5.464847 4.624643 7.983975 5.941416 5.158419 45 H 9.236170 9.481598 2.741122 10.608029 10.829782 46 H 7.248706 6.472828 2.661148 8.503904 7.838992 47 H 11.220537 11.088747 4.656949 12.588048 12.471323 48 H 9.671676 8.674386 4.626699 10.894554 10.001356 21 22 23 24 25 21 C 0.000000 22 C 6.830912 0.000000 23 C 4.712974 8.823592 0.000000 24 C 7.818141 2.537824 9.737701 0.000000 25 C 2.087147 7.641168 5.230767 7.970382 0.000000 26 C 8.919988 3.035043 11.051847 1.402920 9.145330 27 C 7.923315 3.766525 9.658376 1.403105 7.717715 28 C 9.957454 4.416211 12.139253 2.424540 9.969406 29 C 9.072231 4.950327 10.880105 2.424689 8.673051 30 C 10.029420 5.215544 12.065328 2.799978 9.757831 31 C 11.259748 6.621174 13.324544 4.229256 10.837087 32 H 4.794824 4.235886 4.841730 5.688578 5.922445 33 H 3.252363 3.764119 6.105017 4.580788 3.887728 34 H 2.648849 4.459151 5.152746 5.927756 4.131731 35 H 6.298038 4.864041 5.739783 4.855319 6.446916 36 H 5.964619 5.803992 4.337252 6.372015 6.411039 37 H 6.875162 4.702333 5.954260 5.378796 7.495198 38 H 3.676530 5.578214 5.086709 5.514822 3.138916 39 H 4.574341 7.202070 3.376877 7.304539 4.135086 40 H 4.612959 8.512984 2.163377 9.950803 5.907851 41 H 5.540614 9.384134 2.145529 9.744866 5.232631 42 H 1.080805 6.891300 4.799892 8.200882 3.147107 43 H 7.560205 1.081076 9.794802 2.946593 8.434239 44 H 3.132076 8.475681 5.778773 8.555217 1.081067 45 H 9.111683 2.745390 11.316580 2.163513 9.562222 46 H 7.258067 4.022663 8.734271 2.146586 6.942420 47 H 10.845757 5.084064 13.141089 3.409975 10.917009 48 H 9.366094 5.891501 11.014413 3.410213 8.734692 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812630 6.127966 8.077159 7.506246 8.384046 33 H 5.692831 4.836644 6.776293 6.072292 6.942409 34 H 6.976406 6.361830 8.189923 7.671561 8.499672 35 H 6.175516 4.653149 7.112681 5.833062 6.969403 36 H 7.656990 6.333573 8.709469 7.566436 8.673574 37 H 6.515656 5.584453 7.613283 6.829138 7.753746 38 H 6.857544 5.123447 7.696287 6.194158 7.411264 39 H 8.699355 6.870713 9.568414 7.934346 9.231988 40 H 11.136053 10.171215 12.359096 11.493729 12.526818 41 H 11.131779 9.360251 12.045734 10.422736 11.726779 42 H 9.237763 8.468695 10.358258 9.676460 10.560790 43 H 2.933858 4.309160 4.265563 5.311138 5.296185 44 H 9.732503 8.151832 10.447827 8.987518 10.109536 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395079 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254331 3.315309 0.000000 34 H 9.860572 2.586409 1.779276 0.000000 35 H 8.209477 3.061822 4.262402 4.716026 0.000000 36 H 9.948442 2.505693 4.735634 4.530746 1.776280 37 H 9.061007 2.487798 4.900107 4.856846 1.774644 38 H 8.573014 4.032778 2.551116 3.470923 3.471074 39 H 10.371388 4.285235 4.506256 4.628191 3.475858 40 H 13.875754 4.519557 6.127140 4.669934 6.483463 41 H 12.857391 5.783724 6.574140 6.173511 5.530221 42 H 11.839584 4.719926 3.649178 2.548086 6.703197 43 H 6.631095 5.175623 4.582822 5.225085 5.926549 44 H 11.093485 6.855920 4.776515 5.183204 7.044362 45 H 4.584412 6.847284 5.922235 7.009739 6.633303 46 H 4.601479 5.550362 4.326379 5.843853 3.811738 47 H 2.671109 8.960851 7.679320 9.041075 8.128101 48 H 2.673002 8.033464 6.550691 8.193988 6.060808 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968044 4.812843 0.000000 39 H 3.090800 4.641434 2.413447 0.000000 40 H 5.004387 6.210143 6.009136 4.953679 0.000000 41 H 4.483350 6.254670 4.749602 2.504938 4.301250 42 H 6.199534 7.012995 4.499670 5.237229 4.204095 43 H 6.850909 5.680138 6.555627 8.257515 9.355008 44 H 7.085540 8.241592 3.658948 4.495534 6.698025 45 H 7.966167 6.713301 7.401869 9.220406 11.195449 46 H 5.504453 4.984618 4.192130 5.839712 9.393583 47 H 9.695163 8.521325 8.735842 10.632245 13.276069 48 H 7.813682 7.251118 6.270386 7.896646 11.817920 41 42 43 44 45 41 H 0.000000 42 H 6.003691 0.000000 43 H 10.426751 7.554462 0.000000 44 H 5.441006 4.163721 9.271374 0.000000 45 H 11.588566 9.308022 2.291555 10.231693 0.000000 46 H 8.329003 7.866874 4.771085 7.348499 4.296628 47 H 13.103842 11.201884 4.726093 11.404319 2.462558 48 H 10.348265 10.060874 6.330373 8.927399 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631279 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3646659654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3103220707 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= 0.000000 -0.000000 -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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2934. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3490 797. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3132 590. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000344 -0.000000946 -0.000000529 2 9 0.000000220 -0.000000274 0.000000370 3 9 -0.000000333 0.000000897 0.000000883 4 8 -0.000000209 0.000000335 0.000000154 5 7 0.000000159 -0.000000100 0.000001100 6 7 0.000000071 -0.000000265 -0.000000538 7 7 0.000000309 0.000000279 0.000000980 8 7 0.000000513 -0.000000007 0.000001689 9 7 -0.000000251 -0.000000135 -0.000001064 10 6 -0.000000086 0.000000067 0.000000253 11 6 -0.000000088 0.000000036 -0.000000404 12 6 0.000000233 -0.000000249 0.000000435 13 6 -0.000000073 0.000000368 0.000000284 14 6 -0.000000345 0.000000316 -0.000000592 15 6 0.000000152 -0.000000202 -0.000000441 16 6 0.000000049 0.000000131 0.000000417 17 6 -0.000000260 0.000000725 0.000000528 18 6 0.000000022 -0.000000569 -0.000000712 19 6 -0.000000079 0.000000307 0.000000594 20 6 -0.000000373 0.000000944 0.000000675 21 6 0.000000350 -0.000000138 0.000001198 22 6 0.000000333 -0.000000806 -0.000000730 23 6 -0.000000150 0.000000739 0.000000737 24 6 0.000000061 -0.000000447 -0.000000748 25 6 0.000000017 0.000000299 0.000001503 26 6 0.000000168 -0.000000757 -0.000000991 27 6 -0.000000190 -0.000000042 -0.000000677 28 6 0.000000021 -0.000000701 -0.000000963 29 6 -0.000000256 0.000000015 -0.000000744 30 6 -0.000000091 -0.000000251 -0.000000949 31 6 0.000000046 -0.000000141 -0.000001129 32 1 0.000000026 -0.000000248 -0.000000300 33 1 0.000000278 -0.000000280 0.000000364 34 1 0.000000348 -0.000000466 0.000000391 35 1 -0.000000396 0.000000485 -0.000000575 36 1 -0.000000392 0.000000507 -0.000000448 37 1 -0.000000324 0.000000190 -0.000000931 38 1 -0.000000088 0.000000451 0.000000550 39 1 -0.000000386 0.000000891 0.000000463 40 1 0.000000091 0.000000142 0.000000650 41 1 -0.000000522 0.000001260 0.000000756 42 1 0.000000538 -0.000000342 0.000001149 43 1 0.000000435 -0.000001144 -0.000000865 44 1 0.000000138 0.000000533 0.000001717 45 1 0.000000294 -0.000001028 -0.000001125 46 1 -0.000000203 0.000000165 -0.000000491 47 1 0.000000221 -0.000000886 -0.000001224 48 1 -0.000000341 0.000000343 -0.000000671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001717 RMS 0.000000590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000036 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= -4.55D-13 DEPred=-3.82D-12 R= 1.19D-01 Trust test= 1.19D-01 RLast= 4.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.90454829D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664425D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002054 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 -0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 -0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59496 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 -0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 -0.00000 0.00000 0.00000 0.00000 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D121 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.778411D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748932 -1.664413 2.622765 2 9 0 -3.555849 -0.969126 1.768341 3 9 0 -6.961818 -0.892971 -1.449271 4 8 0 -0.770956 0.251581 -1.224673 5 7 0 -2.109150 1.983781 0.749135 6 7 0 1.548941 -1.080082 0.259548 7 7 0 -1.832906 2.689711 -0.368506 8 7 0 -3.694791 3.487543 0.625645 9 7 0 8.590522 0.980027 -1.725793 10 6 0 -1.492860 -0.226091 -0.115082 11 6 0 -0.877931 -1.596636 0.293739 12 6 0 -1.355121 0.789126 1.047520 13 6 0 -2.971502 -0.419452 -0.464913 14 6 0 -0.803472 -2.546290 -0.903098 15 6 0 0.481905 -1.425996 0.908976 16 6 0 -3.932427 -0.776903 0.480850 17 6 0 -3.422352 -0.231631 -1.772447 18 6 0 2.645807 -0.977216 1.082635 19 6 0 -5.275404 -0.941786 0.182417 20 6 0 -4.759817 -0.387370 -2.124189 21 6 0 -3.227266 2.461617 1.316806 22 6 0 2.399117 -1.256221 2.404359 23 6 0 -5.667108 -0.739836 -1.134720 24 6 0 3.931030 -0.573825 0.499594 25 6 0 -2.812028 3.580253 -0.395624 26 6 0 5.129824 -0.655467 1.223758 27 6 0 3.964121 -0.089729 -0.816940 28 6 0 6.329461 -0.255660 0.656736 29 6 0 5.158983 0.311298 -1.394556 30 6 0 6.349575 0.232061 -0.658449 31 6 0 7.584874 0.644245 -1.247502 32 1 0 -1.542635 -2.019856 1.054481 33 1 0 -0.300442 1.052186 1.158478 34 1 0 -1.726027 0.385126 1.988274 35 1 0 -0.126066 -2.143108 -1.657140 36 1 0 -1.792351 -2.676710 -1.350655 37 1 0 -0.432899 -3.524765 -0.586515 38 1 0 -0.969624 1.204751 -1.298574 39 1 0 -2.689638 0.037783 -2.525144 40 1 0 -5.988798 -1.215283 0.951105 41 1 0 -5.101286 -0.239683 -3.142950 42 1 0 -3.649738 2.040218 2.217960 43 1 0 3.081131 -1.233126 3.242840 44 1 0 -2.880741 4.322620 -1.178488 45 1 0 5.131360 -1.047019 2.236281 46 1 0 3.035142 -0.032108 -1.374375 47 1 0 7.254496 -0.322854 1.220371 48 1 0 5.179375 0.688105 -2.412230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443490 0.000000 3 F 8.753986 4.686091 0.000000 4 O 4.558932 4.266601 6.299779 0.000000 5 N 4.998844 3.442584 6.054509 2.947405 0.000000 6 N 2.562469 5.324252 8.682632 3.059111 4.796727 7 N 5.879794 4.574028 6.348968 2.793786 1.350469 8 N 7.090684 4.602929 5.845310 4.737503 2.188791 9 N 9.348452 12.788374 15.667159 9.403139 11.027954 10 C 3.819712 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120812 6.367646 2.394352 3.813486 12 C 3.595592 2.907617 6.363841 2.406879 1.443882 13 C 4.992525 2.372978 4.137125 2.422793 2.827206 14 C 3.952136 4.147242 6.399765 2.816478 4.995620 15 C 1.750776 4.153396 7.826523 2.989378 4.285522 16 C 5.224040 1.355136 3.593891 3.736507 3.319291 17 C 6.226584 3.619240 3.615195 2.750173 3.604292 18 C 2.538183 6.239455 9.936001 4.302078 5.611448 19 C 6.539886 2.339395 2.347080 4.867656 4.348020 20 C 7.383138 4.115795 2.357955 4.138648 4.572131 21 C 5.877057 3.475895 5.731607 4.168552 1.341924 22 C 1.713894 5.995713 10.129636 5.049029 5.793259 23 C 7.492603 3.596909 1.341144 4.996330 4.860666 24 C 3.977812 7.603903 11.070414 5.075732 6.564099 25 C 7.021227 5.092432 6.191984 3.991662 2.086440 26 C 4.708228 8.708380 12.385851 6.452654 7.719692 27 C 4.964739 8.000435 10.973659 4.764839 6.605804 28 C 6.082118 9.973167 13.472176 7.362942 8.731196 29 C 6.284174 9.359044 12.180602 5.932672 7.760049 30 C 6.762409 10.268865 13.382238 7.143035 8.752134 31 C 8.187733 11.653926 14.629080 8.365082 9.987743 32 H 2.799488 2.380475 6.075046 3.308996 4.055032 33 H 3.259636 3.880118 7.413362 2.557686 2.075297 34 H 3.275456 2.287055 6.392477 3.354552 2.058627 35 H 4.394582 4.987541 6.952234 2.517428 5.172426 36 H 4.823995 3.969119 5.469446 3.103870 5.121490 37 H 3.893214 4.672201 7.092071 3.844778 5.910826 38 H 5.153875 4.562923 6.350554 0.976455 2.469518 39 H 6.420451 4.494241 4.502813 2.327719 3.852892 40 H 6.956520 2.578315 2.610069 5.840512 5.032542 41 H 8.336568 5.200119 2.599406 4.761605 5.389340 42 H 5.765107 3.044195 5.746482 4.830976 2.129330 43 H 2.451460 6.803922 11.090196 6.082893 6.595913 44 H 7.966719 6.094436 6.628039 4.585487 3.127499 45 H 4.442547 8.700152 12.643259 6.964330 7.988889 46 H 4.885520 7.361782 10.034236 3.819590 5.919193 47 H 6.788877 10.843500 14.476035 8.409285 9.655076 48 H 7.107344 9.824853 12.281517 6.083361 8.049572 6 7 8 9 10 6 N 0.000000 7 N 5.103204 0.000000 8 N 6.963760 2.256432 0.000000 9 N 7.600624 10.649559 12.757186 0.000000 10 C 3.181541 2.946482 4.380439 10.282203 0.000000 11 C 2.481472 4.441094 5.821833 10.018448 1.556813 12 C 3.542374 2.417774 3.596316 10.326835 1.549607 13 C 4.625547 3.312489 4.120324 11.714468 1.531716 14 C 3.005888 5.362950 6.863230 10.067714 2.545496 15 C 1.296140 4.891764 6.455070 8.858929 2.527482 16 C 5.494205 4.140870 4.273515 12.836679 2.570995 17 C 5.437153 3.609934 4.433657 12.073915 2.543586 18 C 1.375197 5.967499 7.768275 6.859862 4.373475 19 C 6.826182 5.034091 4.723742 14.127934 3.861135 20 C 6.779564 4.595395 4.869375 13.426096 3.838689 21 C 6.039336 2.199213 1.322424 12.292787 3.504602 22 C 2.313879 6.416321 7.924824 7.771258 4.749341 23 C 7.357386 5.200960 4.985946 14.373146 4.327580 24 C 2.447093 6.680361 8.640818 5.392371 5.469674 25 C 6.416076 1.323813 1.353091 11.770670 4.038213 26 C 3.732656 7.887023 9.767092 4.832300 6.770288 27 C 2.823600 6.444525 8.575363 4.834664 5.503621 28 C 4.867319 8.737881 10.700381 3.509382 7.860362 29 C 4.207659 7.456282 9.620761 3.511749 6.795061 30 C 5.060684 8.548516 10.636557 2.592396 7.874576 31 C 6.455771 9.677352 11.782354 1.163117 9.189402 32 H 3.327603 4.928404 5.928500 10.927493 2.141950 33 H 2.962239 2.713230 4.211470 9.347377 2.162824 34 H 3.982555 3.298021 3.918900 10.980864 2.202739 35 H 2.758508 5.284886 7.046356 9.259460 2.814431 36 H 4.038095 5.455707 6.747077 11.014377 2.760774 37 H 3.258833 6.373952 7.828265 10.149544 3.496716 38 H 3.740505 1.953302 4.042312 9.572325 1.929180 39 H 5.193235 3.523890 4.778979 11.347634 2.703758 40 H 7.570604 5.853357 5.242610 14.984717 4.725327 41 H 7.517232 5.192416 5.483862 13.818886 4.710510 42 H 6.371650 3.226844 2.152265 12.903533 3.902738 43 H 3.357239 7.251085 8.662998 7.742011 5.762912 44 H 7.132968 2.102480 2.148238 11.960867 4.873173 45 H 4.091734 8.321603 10.052728 5.636731 7.076943 46 H 2.444739 5.667271 7.853663 5.657752 4.703855 47 H 5.835231 9.704687 11.608605 3.487455 8.849239 48 H 4.841997 7.573330 9.788583 3.491753 7.115572 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529643 3.903105 3.068518 0.000000 15 C 1.502261 2.881080 3.850548 2.488145 0.000000 16 C 3.168110 3.068562 1.394853 3.851805 4.482292 17 C 3.550555 3.642472 1.395775 3.601659 4.884645 18 C 3.663710 4.373628 5.853219 4.278160 2.216762 19 C 4.447358 4.371851 2.449455 4.873495 5.823139 20 C 4.730512 4.799567 2.439733 4.669547 6.144468 21 C 4.799527 2.524810 3.397130 5.990149 5.388674 22 C 3.912754 4.485394 6.146255 4.781227 2.437355 23 C 5.070584 5.068840 2.795994 5.193446 6.515971 24 C 4.920836 5.486460 6.971302 5.317300 3.576346 25 C 5.569214 3.463472 4.003483 6.467331 6.133067 26 C 6.151736 6.646233 8.278816 6.580481 4.721859 27 C 5.191324 5.704641 6.952374 5.363959 4.109771 28 C 7.340060 7.765120 9.369783 7.652372 5.968855 29 C 6.552471 6.973206 8.216022 6.630098 5.495408 30 C 7.515826 7.910941 9.345823 7.677576 6.295675 31 C 8.889096 9.231014 10.638654 8.981229 7.706391 32 H 1.095297 2.815242 2.628975 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177579 2.610691 34 H 2.741915 1.088946 2.866475 4.219520 3.052869 35 H 2.160986 4.174178 3.533964 1.090877 2.732916 36 H 2.169506 4.237268 2.696322 1.093251 3.441287 37 H 2.165775 4.704277 4.012763 1.093144 2.734629 38 H 3.223606 2.413609 2.709343 3.775489 3.728410 39 H 3.728232 3.887079 2.129099 3.586933 4.898420 40 H 5.167062 5.049547 3.426738 5.665444 6.474270 41 H 5.611495 5.714214 3.426394 5.367362 6.999818 42 H 4.961074 2.863639 3.702403 6.235246 5.549645 43 H 4.950102 5.346893 7.144499 5.831239 3.498585 44 H 6.419992 4.446146 4.796319 7.181422 6.979361 45 H 6.339332 6.845365 8.564267 6.879371 4.850031 46 H 4.532382 5.080788 6.087440 4.612826 3.698058 47 H 8.283570 8.682849 10.364388 8.624594 6.868906 48 H 7.016642 7.394574 8.453137 6.966581 6.129116 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608739 6.747588 0.000000 19 C 1.385581 2.785609 7.972279 0.000000 20 C 2.760894 1.391686 8.091657 2.427681 0.000000 21 C 3.418199 4.103062 6.809801 4.130963 4.722910 22 C 6.634613 7.237748 1.373191 7.995884 8.515456 23 C 2.370772 2.388284 8.606833 1.388908 1.387969 24 C 7.866101 7.703992 1.467808 9.219242 9.080189 25 C 4.583483 4.098610 7.262489 5.181813 4.745931 26 C 9.093462 9.071747 2.508740 10.461125 10.444407 27 C 8.031932 7.449370 2.476685 9.332391 8.826357 28 C 10.276623 10.049844 3.777743 11.634803 11.433415 29 C 9.346393 8.606792 3.756700 10.627017 9.970110 30 C 10.394016 9.846144 4.267508 11.714312 11.222776 31 C 11.732650 11.054490 5.696758 13.036368 12.418704 32 H 2.754104 3.837005 4.316358 3.981996 4.808244 33 H 4.122628 4.470440 3.578353 5.447831 5.721386 34 H 2.913905 4.171442 4.667879 4.197605 5.168460 35 H 4.574483 3.812157 4.068040 5.598466 4.977188 36 H 3.397588 2.968708 5.339141 4.182336 3.826917 37 H 4.575665 4.603042 4.330647 5.541921 5.561467 38 H 3.983905 2.881600 4.847936 5.033954 4.193095 39 H 3.353242 1.084438 6.520220 3.869965 2.151084 40 H 2.154525 3.869361 8.638888 1.083796 3.413688 41 H 3.845355 2.167294 8.855336 3.403135 1.084567 42 H 3.321692 4.597428 7.073031 3.959617 5.097030 43 H 7.551604 8.273535 2.218441 8.904086 9.539432 44 H 5.464850 4.624644 7.983964 5.941418 5.158419 45 H 9.236165 9.481600 2.741121 10.608024 10.829784 46 H 7.248696 6.472827 2.661148 8.503898 7.838993 47 H 11.220530 11.088749 4.656949 12.588042 12.471325 48 H 9.671665 8.674384 4.626699 10.894547 10.001358 21 22 23 24 25 21 C 0.000000 22 C 6.830906 0.000000 23 C 4.712973 8.823589 0.000000 24 C 7.818116 2.537824 9.737700 0.000000 25 C 2.087147 7.641166 5.230767 7.970358 0.000000 26 C 8.919967 3.035043 11.051845 1.402920 9.145312 27 C 7.923274 3.766524 9.658375 1.403105 7.717673 28 C 9.957425 4.416210 12.139251 2.424540 9.969379 29 C 9.072183 4.950326 10.880103 2.424688 8.673001 30 C 10.029379 5.215543 12.065326 2.799978 9.757789 31 C 11.259701 6.621173 13.324542 4.229257 10.837039 32 H 4.794830 4.235885 4.841728 5.688578 5.922448 33 H 3.252362 3.764118 6.105015 4.580763 3.887727 34 H 2.648849 4.459144 5.152743 5.927736 4.131731 35 H 6.298038 4.864041 5.739795 4.855325 6.446912 36 H 5.964623 5.803992 4.337264 6.372020 6.411039 37 H 6.875164 4.702333 5.954268 5.378807 7.495198 38 H 3.676529 5.578218 5.086710 5.514812 3.138915 39 H 4.574340 7.202074 3.376877 7.304543 4.135086 40 H 4.612959 8.512976 2.163377 9.950795 5.907852 41 H 5.540612 9.384137 2.145529 9.744871 5.232630 42 H 1.080805 6.891292 4.799890 8.200857 3.147107 43 H 7.560199 1.081076 9.794798 2.946592 8.434237 44 H 3.132076 8.475681 5.778773 8.555195 1.081067 45 H 9.111673 2.745390 11.316578 2.163512 9.562217 46 H 7.258021 4.022662 8.734270 2.146587 6.942370 47 H 10.845732 5.084063 13.141087 3.409975 10.916986 48 H 9.366038 5.891500 11.014411 3.410213 8.734630 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812630 6.127966 8.077159 7.506247 8.384047 33 H 5.692814 4.836604 6.776269 6.072249 6.942374 34 H 6.976390 6.361800 8.189902 7.671528 8.499642 35 H 6.175519 4.653163 7.112687 5.833078 6.969415 36 H 7.656993 6.333584 8.709474 7.566450 8.673584 37 H 6.515662 5.584474 7.613294 6.829162 7.753765 38 H 6.857539 5.123426 7.696277 6.194134 7.411246 39 H 8.699359 6.870715 9.568418 7.934348 9.231992 40 H 11.136045 10.171207 12.359088 11.493720 12.526808 41 H 11.131784 9.360257 12.045739 10.422743 11.726786 42 H 9.237742 8.468657 10.358228 9.676415 10.560750 43 H 2.933858 4.309157 4.265562 5.311134 5.296182 44 H 9.732486 8.151790 10.447800 8.987466 10.109494 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254293 3.315314 0.000000 34 H 9.860541 2.586415 1.779276 0.000000 35 H 8.209490 3.061821 4.262396 4.716024 0.000000 36 H 9.948454 2.505693 4.735632 4.530749 1.776280 37 H 9.061028 2.487798 4.900106 4.856848 1.774644 38 H 8.572993 4.032778 2.551115 3.470922 3.471068 39 H 10.371391 4.285232 4.506256 4.628189 3.475862 40 H 13.875745 4.519556 6.127138 4.669930 6.483473 41 H 12.857398 5.783721 6.574139 6.173509 5.530232 42 H 11.839539 4.719933 3.649177 2.548088 6.703199 43 H 6.631092 5.175623 4.582821 5.225078 5.926549 44 H 11.093435 6.855923 4.776515 5.183204 7.044358 45 H 4.584413 6.847283 5.922229 7.009730 6.633300 46 H 4.601479 5.550363 4.326333 5.843819 3.811759 47 H 2.671110 8.960851 7.679300 9.041056 8.128105 48 H 2.673002 8.033466 6.550642 8.193950 6.060828 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968039 4.812839 0.000000 39 H 3.090796 4.641433 2.413449 0.000000 40 H 5.004402 6.210153 6.009137 4.953679 0.000000 41 H 4.483355 6.254675 4.749604 2.504938 4.301250 42 H 6.199541 7.013000 4.499669 5.237229 4.204095 43 H 6.850909 5.680139 6.555631 8.257519 9.354998 44 H 7.085539 8.241591 3.658948 4.495535 6.698026 45 H 7.966165 6.713299 7.401870 9.220411 11.195442 46 H 5.504468 4.984645 4.192102 5.839714 9.393575 47 H 9.695166 8.521333 8.735835 10.632250 13.276060 48 H 7.813699 7.251148 6.270355 7.896647 11.817911 41 42 43 44 45 41 H 0.000000 42 H 6.003689 0.000000 43 H 10.426753 7.554453 0.000000 44 H 5.441005 4.163721 9.271374 0.000000 45 H 11.588570 9.308011 2.291558 10.231688 0.000000 46 H 8.329009 7.866831 4.771083 7.348449 4.296628 47 H 13.103847 11.201858 4.726092 11.404297 2.462558 48 H 10.348272 10.060821 6.330369 8.927334 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864656 0.0631282 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3652098531 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3108659633 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 809 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1915. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1461 484. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000298 -0.000000627 -0.000000593 2 9 0.000000260 -0.000000281 0.000000320 3 9 -0.000000218 0.000000907 0.000000901 4 8 -0.000000112 0.000000450 0.000000284 5 7 0.000000284 -0.000000061 0.000000965 6 7 -0.000000082 -0.000000083 -0.000000624 7 7 0.000000073 0.000000153 0.000001035 8 7 0.000000207 -0.000000065 0.000001652 9 7 -0.000000159 -0.000000128 -0.000001115 10 6 -0.000000003 0.000000151 0.000000087 11 6 -0.000000075 -0.000000115 -0.000000233 12 6 0.000000213 -0.000000232 0.000000489 13 6 -0.000000108 0.000000303 0.000000441 14 6 -0.000000296 0.000000308 -0.000000613 15 6 0.000000008 -0.000000446 -0.000000472 16 6 0.000000000 0.000000161 0.000000311 17 6 -0.000000284 0.000000749 0.000000553 18 6 0.000000136 -0.000000466 -0.000000687 19 6 0.000000055 0.000000303 0.000000671 20 6 -0.000000292 0.000000950 0.000000665 21 6 0.000000381 -0.000000081 0.000001242 22 6 0.000000302 -0.000000985 -0.000000697 23 6 -0.000000379 0.000000680 0.000000689 24 6 0.000000076 -0.000000408 -0.000000775 25 6 0.000000371 0.000000414 0.000001527 26 6 0.000000149 -0.000000731 -0.000000973 27 6 -0.000000101 -0.000000074 -0.000000650 28 6 0.000000181 -0.000000605 -0.000001175 29 6 -0.000000112 0.000000040 -0.000000732 30 6 -0.000000075 -0.000000289 -0.000000952 31 6 -0.000000277 -0.000000229 -0.000000944 32 1 0.000000048 -0.000000173 -0.000000332 33 1 0.000000302 -0.000000369 0.000000366 34 1 0.000000394 -0.000000451 0.000000424 35 1 -0.000000428 0.000000455 -0.000000579 36 1 -0.000000392 0.000000503 -0.000000472 37 1 -0.000000342 0.000000183 -0.000000917 38 1 -0.000000133 0.000000408 0.000000508 39 1 -0.000000425 0.000000911 0.000000456 40 1 0.000000057 0.000000138 0.000000606 41 1 -0.000000522 0.000001251 0.000000772 42 1 0.000000552 -0.000000412 0.000001172 43 1 0.000000439 -0.000001210 -0.000000836 44 1 0.000000136 0.000000544 0.000001705 45 1 0.000000297 -0.000001020 -0.000001137 46 1 -0.000000244 0.000000167 -0.000000472 47 1 0.000000165 -0.000000882 -0.000001274 48 1 -0.000000324 0.000000294 -0.000000588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001705 RMS 0.000000590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000034 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= -1.82D-11 DEPred=-4.78D-12 R= 3.81D+00 Trust test= 3.81D+00 RLast= 4.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-2.32427912D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664426D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 -0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 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0.00000 -0.00000 -0.00000 -3.12983 D102 0.02596 -0.00000 0.00000 -0.00000 -0.00000 0.02595 D103 0.00896 -0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11844 0.00000 0.00000 0.00000 0.00000 -3.11844 D105 3.13140 0.00000 0.00000 0.00000 0.00000 3.13140 D106 -0.00692 0.00000 0.00000 0.00000 0.00000 -0.00692 D107 -0.00746 0.00000 0.00000 0.00000 0.00000 -0.00746 D108 3.13740 -0.00000 0.00000 0.00000 0.00000 3.13740 D109 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13922 D111 3.12324 -0.00000 0.00000 -0.00000 -0.00000 3.12324 D112 -0.01164 -0.00000 0.00000 -0.00000 -0.00000 -0.01164 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13818 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D116 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D117 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D119 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D120 -0.00560 0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.828332D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664383 2.622770 2 9 0 -3.555855 -0.969134 1.768335 3 9 0 -6.961809 -0.892990 -1.449294 4 8 0 -0.770953 0.251600 -1.224660 5 7 0 -2.109168 1.983784 0.749148 6 7 0 1.548945 -1.080071 0.259550 7 7 0 -1.832924 2.689720 -0.368488 8 7 0 -3.694821 3.487531 0.625656 9 7 0 8.590536 0.979980 -1.725812 10 6 0 -1.492861 -0.226080 -0.115075 11 6 0 -0.877927 -1.596625 0.293743 12 6 0 -1.355132 0.789132 1.047532 13 6 0 -2.971500 -0.419447 -0.464914 14 6 0 -0.803465 -2.546277 -0.903095 15 6 0 0.481908 -1.425980 0.908980 16 6 0 -3.932428 -0.776909 0.480842 17 6 0 -3.422345 -0.231624 -1.772449 18 6 0 2.645811 -0.977204 1.082636 19 6 0 -5.275402 -0.941799 0.182403 20 6 0 -4.759808 -0.387371 -2.124198 21 6 0 -3.227291 2.461607 1.316815 22 6 0 2.399120 -1.256201 2.404362 23 6 0 -5.667102 -0.739847 -1.134736 24 6 0 3.931036 -0.573822 0.499592 25 6 0 -2.812052 3.580256 -0.395606 26 6 0 5.129830 -0.655464 1.223757 27 6 0 3.964129 -0.089739 -0.816946 28 6 0 6.329469 -0.255669 0.656730 29 6 0 5.158992 0.311276 -1.394566 30 6 0 6.349585 0.232039 -0.658459 31 6 0 7.584886 0.644210 -1.247517 32 1 0 -1.542631 -2.019847 1.054485 33 1 0 -0.300455 1.052198 1.158493 34 1 0 -1.726038 0.385126 1.988282 35 1 0 -0.126061 -2.143092 -1.657137 36 1 0 -1.792344 -2.676701 -1.350652 37 1 0 -0.432889 -3.524751 -0.586513 38 1 0 -0.969629 1.204768 -1.298560 39 1 0 -2.689630 0.037797 -2.525142 40 1 0 -5.988798 -1.215304 0.951086 41 1 0 -5.101273 -0.239682 -3.142960 42 1 0 -3.649765 2.040200 2.217964 43 1 0 3.081135 -1.233105 3.242842 44 1 0 -2.880767 4.322626 -1.178468 45 1 0 5.131364 -1.047007 2.236283 46 1 0 3.035150 -0.032118 -1.374381 47 1 0 7.254503 -0.322863 1.220365 48 1 0 5.179387 0.688074 -2.412244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443493 0.000000 3 F 8.753987 4.686091 0.000000 4 O 4.558922 4.266601 6.299781 0.000000 5 N 4.998832 3.442581 6.054510 2.947405 0.000000 6 N 2.562469 5.324257 8.682630 3.059110 4.796738 7 N 5.879782 4.574026 6.348969 2.793787 1.350469 8 N 7.090673 4.602922 5.845305 4.737502 2.188791 9 N 9.348452 12.788389 15.667160 9.403147 11.027996 10 C 3.819706 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367644 2.394353 3.813485 12 C 3.595581 2.907617 6.363843 2.406878 1.443882 13 C 4.992523 2.372978 4.137125 2.422793 2.827205 14 C 3.952139 4.147236 6.399757 2.816483 4.995620 15 C 1.750776 4.153399 7.826522 2.989374 4.285523 16 C 5.224041 1.355136 3.593890 3.736507 3.319290 17 C 6.226582 3.619240 3.615195 2.750174 3.604292 18 C 2.538183 6.239463 9.936001 4.302076 5.611460 19 C 6.539888 2.339395 2.347080 4.867657 4.348020 20 C 7.383136 4.115794 2.357955 4.138649 4.572132 21 C 5.877046 3.475890 5.731605 4.168552 1.341924 22 C 1.713894 5.995721 10.129638 5.049023 5.793263 23 C 7.492604 3.596909 1.341143 4.996331 4.860666 24 C 3.977812 7.603914 11.070415 5.075733 6.564121 25 C 7.021214 5.092428 6.191984 3.991662 2.086440 26 C 4.708228 8.708390 12.385852 6.452654 7.719712 27 C 4.964739 8.000447 10.973659 4.764845 6.605836 28 C 6.082119 9.973180 13.472178 7.362944 8.731224 29 C 6.284175 9.359057 12.180602 5.932679 7.760086 30 C 6.762410 10.268879 13.382239 7.143041 8.752169 31 C 8.187733 11.653940 14.629081 8.365089 9.987782 32 H 2.799489 2.380472 6.075047 3.308997 4.055028 33 H 3.259622 3.880118 7.413363 2.557684 2.075297 34 H 3.275446 2.287056 6.392480 3.354552 2.058628 35 H 4.394586 4.987536 6.952222 2.517433 5.172429 36 H 4.823998 3.969109 5.469435 3.103878 5.121489 37 H 3.893221 4.672195 7.092063 3.844782 5.910825 38 H 5.153864 4.562922 6.350554 0.976454 2.469518 39 H 6.420447 4.494241 4.502813 2.327722 3.852892 40 H 6.956524 2.578316 2.610068 5.840513 5.032542 41 H 8.336566 5.200119 2.599406 4.761607 5.389341 42 H 5.765098 3.044187 5.746479 4.830974 2.129329 43 H 2.451459 6.803931 11.090200 6.082886 6.595917 44 H 7.966706 6.094432 6.628038 4.585488 3.127499 45 H 4.442548 8.700162 12.643260 6.964328 7.988903 46 H 4.885519 7.361793 10.034236 3.819598 5.919226 47 H 6.788878 10.843513 14.476037 8.409287 9.655102 48 H 7.107345 9.824867 12.281517 6.083372 8.049615 6 7 8 9 10 6 N 0.000000 7 N 5.103214 0.000000 8 N 6.963771 2.256432 0.000000 9 N 7.600623 10.649604 12.757242 0.000000 10 C 3.181545 2.946482 4.380437 10.282215 0.000000 11 C 2.481472 4.441095 5.821830 10.018447 1.556813 12 C 3.542386 2.417774 3.596315 10.326866 1.549607 13 C 4.625548 3.312488 4.120318 11.714476 1.531716 14 C 3.005884 5.362952 6.863226 10.067701 2.545497 15 C 1.296140 4.891765 6.455071 8.858929 2.527481 16 C 5.494208 4.140868 4.273509 12.836689 2.570995 17 C 5.437151 3.609934 4.433652 12.073917 2.543586 18 C 1.375198 5.967509 7.768289 6.859862 4.373478 19 C 6.826183 5.034090 4.723735 14.127942 3.861135 20 C 6.779561 4.595395 4.869370 13.426096 3.838689 21 C 6.039348 2.199213 1.322424 12.292836 3.504600 22 C 2.313879 6.416322 7.924829 7.771259 4.749340 23 C 7.357385 5.200960 4.985940 14.373149 4.327580 24 C 2.447093 6.680382 8.640844 5.392371 5.469680 25 C 6.416087 1.323813 1.353091 11.770722 4.038212 26 C 3.732656 7.887042 9.767118 4.832299 6.770293 27 C 2.823600 6.444558 8.575400 4.834664 5.503631 28 C 4.867320 8.737909 10.700416 3.509382 7.860369 29 C 4.207659 7.456321 9.620806 3.511749 6.795072 30 C 5.060684 8.548552 10.636601 2.592396 7.874586 31 C 6.455771 9.677394 11.782404 1.163117 9.189413 32 H 3.327603 4.928402 5.928493 10.927492 2.141949 33 H 2.962254 2.713229 4.211471 9.347414 2.162824 34 H 3.982566 3.298021 3.918900 10.980895 2.202739 35 H 2.758505 5.284891 7.046354 9.259447 2.814432 36 H 4.038092 5.455710 6.747071 11.014366 2.760775 37 H 3.258826 6.373954 7.828261 10.149522 3.496716 38 H 3.740509 1.953304 4.042312 9.572347 1.929180 39 H 5.193232 3.523890 4.778975 11.347634 2.703759 40 H 7.570607 5.853356 5.242604 14.984727 4.725327 41 H 7.517228 5.192417 5.483858 13.818882 4.710510 42 H 6.371661 3.226844 2.152265 12.903581 3.902734 43 H 3.357239 7.251085 8.663005 7.742013 5.762911 44 H 7.132978 2.102480 2.148238 11.960922 4.873173 45 H 4.091735 8.321615 10.052747 5.636731 7.076946 46 H 2.444738 5.667307 7.853699 5.657752 4.703866 47 H 5.835231 9.704713 11.608639 3.487455 8.849246 48 H 4.841997 7.573377 9.788635 3.491753 7.115585 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529643 3.903106 3.068515 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851799 4.482293 17 C 3.550555 3.642473 1.395775 3.601656 4.884643 18 C 3.663710 4.373639 5.853221 4.278157 2.216762 19 C 4.447356 4.371852 2.449456 4.873487 5.823140 20 C 4.730511 4.799568 2.439733 4.669541 6.144466 21 C 4.799524 2.524810 3.397126 5.990145 5.388675 22 C 3.912754 4.485397 6.146257 4.781226 2.437355 23 C 5.070583 5.068841 2.795994 5.193439 6.515970 24 C 4.920836 5.486479 6.971306 5.317294 3.576347 25 C 5.569213 3.463472 4.003480 6.467331 6.133067 26 C 6.151736 6.646250 8.278820 6.580476 4.721860 27 C 5.191324 5.704667 6.952380 5.363949 4.109772 28 C 7.340060 7.765142 9.369789 7.652365 5.968855 29 C 6.552471 6.973235 8.216029 6.630087 5.495408 30 C 7.515825 7.910968 9.345829 7.677565 6.295675 31 C 8.889096 9.231044 10.638662 8.981217 7.706391 32 H 1.095297 2.815238 2.628977 2.157688 2.114854 33 H 2.845616 1.092639 3.454805 4.177582 2.610692 34 H 2.741914 1.088946 2.866477 4.219518 3.052872 35 H 2.160986 4.174181 3.533959 1.090877 2.732916 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012760 1.093144 2.734628 38 H 3.223607 2.413610 2.709342 3.775493 3.728408 39 H 3.728232 3.887080 2.129099 3.586934 4.898417 40 H 5.167060 5.049548 3.426738 5.665435 6.474272 41 H 5.611494 5.714215 3.426394 5.367357 6.999816 42 H 4.961069 2.863638 3.702397 6.235239 5.549646 43 H 4.950101 5.346896 7.144500 5.831238 3.498585 44 H 6.419992 4.446146 4.796316 7.181423 6.979361 45 H 6.339332 6.845376 8.564270 6.879368 4.850031 46 H 4.532382 5.080815 6.087446 4.612816 3.698058 47 H 8.283570 8.682870 10.364393 8.624587 6.868907 48 H 7.016642 7.394606 8.453145 6.966568 6.129116 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608744 6.747587 0.000000 19 C 1.385581 2.785608 7.972283 0.000000 20 C 2.760894 1.391686 8.091655 2.427681 0.000000 21 C 3.418194 4.103059 6.809816 4.130959 4.722908 22 C 6.634617 7.237746 1.373191 7.995889 8.515455 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866108 7.703992 1.467808 9.219247 9.080188 25 C 4.583480 4.098608 7.262500 5.181811 4.745930 26 C 9.093469 9.071747 2.508741 10.461130 10.444406 27 C 8.031940 7.449370 2.476685 9.332397 8.826356 28 C 10.276631 10.049844 3.777743 11.634809 11.433415 29 C 9.346402 8.606793 3.756700 10.627023 9.970109 30 C 10.394025 9.846145 4.267508 11.714319 11.222775 31 C 11.732660 11.054491 5.696758 13.036376 12.418703 32 H 2.754104 3.837007 4.316358 3.981996 4.808246 33 H 4.122629 4.470439 3.578367 5.447832 5.721386 34 H 2.913907 4.171444 4.667891 4.197608 5.168463 35 H 4.574477 3.812151 4.068038 5.598457 4.977179 36 H 3.397578 2.968706 5.339139 4.182324 3.826911 37 H 4.575659 4.603040 4.330641 5.541914 5.561462 38 H 3.983904 2.881599 4.847938 5.033953 4.193095 39 H 3.353242 1.084438 6.520217 3.869964 2.151083 40 H 2.154526 3.869361 8.638893 1.083796 3.413687 41 H 3.845355 2.167294 8.855332 3.403135 1.084567 42 H 3.321685 4.597424 7.073045 3.959612 5.097026 43 H 7.551610 8.273534 2.218441 8.904092 9.539432 44 H 5.464847 4.624642 7.983974 5.941415 5.158418 45 H 9.236171 9.481600 2.741122 10.608029 10.829783 46 H 7.248703 6.472828 2.661148 8.503903 7.838992 47 H 11.220538 11.088749 4.656949 12.588049 12.471325 48 H 9.671674 8.674386 4.626699 10.894553 10.001357 21 22 23 24 25 21 C 0.000000 22 C 6.830912 0.000000 23 C 4.712970 8.823592 0.000000 24 C 7.818141 2.537824 9.737702 0.000000 25 C 2.087147 7.641168 5.230766 7.970381 0.000000 26 C 8.919992 3.035043 11.051847 1.402920 9.145334 27 C 7.923309 3.766525 9.658376 1.403105 7.717708 28 C 9.957457 4.416211 12.139254 2.424540 9.969410 29 C 9.072225 4.950327 10.880105 2.424689 8.673044 30 C 10.029418 5.215544 12.065329 2.799978 9.757830 31 C 11.259747 6.621173 13.324545 4.229256 10.837086 32 H 4.794823 4.235886 4.841730 5.688578 5.922444 33 H 3.252364 3.764120 6.105016 4.580786 3.887727 34 H 2.648849 4.459149 5.152746 5.927754 4.131731 35 H 6.298037 4.864041 5.739785 4.855320 6.446915 36 H 5.964617 5.803992 4.337254 6.372015 6.411039 37 H 6.875160 4.702332 5.954261 5.378796 7.495198 38 H 3.676529 5.578214 5.086710 5.514821 3.138915 39 H 4.574338 7.202071 3.376877 7.304541 4.135085 40 H 4.612956 8.512982 2.163377 9.950802 5.907850 41 H 5.540611 9.384135 2.145529 9.744867 5.232630 42 H 1.080805 6.891300 4.799886 8.200881 3.147107 43 H 7.560206 1.081076 9.794801 2.946592 8.434240 44 H 3.132076 8.475682 5.778772 8.555217 1.081067 45 H 9.111691 2.745391 11.316580 2.163512 9.562231 46 H 7.258055 4.022662 8.734271 2.146586 6.942407 47 H 10.845764 5.084064 13.141090 3.409975 10.917016 48 H 9.366084 5.891501 11.014413 3.410213 8.734681 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812630 6.127966 8.077158 7.506247 8.384047 33 H 5.692834 4.836637 6.776295 6.072285 6.942406 34 H 6.976407 6.361824 8.189923 7.671556 8.499669 35 H 6.175514 4.653153 7.112680 5.833066 6.969404 36 H 7.656988 6.333577 8.709467 7.566440 8.673575 37 H 6.515652 5.584458 7.613280 6.829143 7.753747 38 H 6.857546 5.123443 7.696289 6.194154 7.411263 39 H 8.699357 6.870714 9.568416 7.934348 9.231991 40 H 11.136052 10.171214 12.359096 11.493728 12.526817 41 H 11.131781 9.360253 12.045736 10.422738 11.726782 42 H 9.237767 8.468689 10.358261 9.676454 10.560789 43 H 2.933859 4.309158 4.265564 5.311136 5.296184 44 H 9.732508 8.151825 10.447831 8.987511 10.109535 45 H 1.085595 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254328 3.315310 0.000000 34 H 9.860569 2.586409 1.779276 0.000000 35 H 8.209479 3.061822 4.262401 4.716026 0.000000 36 H 9.948443 2.505693 4.735634 4.530747 1.776280 37 H 9.061008 2.487798 4.900107 4.856846 1.774644 38 H 8.573013 4.032777 2.551114 3.470922 3.471074 39 H 10.371391 4.285235 4.506256 4.628191 3.475859 40 H 13.875754 4.519556 6.127139 4.669934 6.483464 41 H 12.857394 5.783724 6.574140 6.173512 5.530223 42 H 11.839583 4.719923 3.649179 2.548087 6.703195 43 H 6.631094 5.175623 4.582823 5.225084 5.926549 44 H 11.093484 6.855920 4.776515 5.183204 7.044361 45 H 4.584413 6.847282 5.922242 7.009742 6.633298 46 H 4.601479 5.550363 4.326367 5.843844 3.811747 47 H 2.671109 8.960850 7.679324 9.041077 8.128098 48 H 2.673002 8.033466 6.550681 8.193980 6.060814 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968045 4.812843 0.000000 39 H 3.090801 4.641435 2.413448 0.000000 40 H 5.004389 6.210144 6.009136 4.953679 0.000000 41 H 4.483351 6.254671 4.749603 2.504938 4.301250 42 H 6.199531 7.012993 4.499669 5.237226 4.204089 43 H 6.850909 5.680138 6.555627 8.257516 9.355007 44 H 7.085541 8.241592 3.658949 4.495534 6.698024 45 H 7.966162 6.713293 7.401873 9.220408 11.195449 46 H 5.504460 4.984628 4.192122 5.839713 9.393581 47 H 9.695160 8.521320 8.735845 10.632248 13.276069 48 H 7.813688 7.251126 6.270380 7.896647 11.817919 41 42 43 44 45 41 H 0.000000 42 H 6.003686 0.000000 43 H 10.426752 7.554463 0.000000 44 H 5.441005 4.163721 9.271375 0.000000 45 H 11.588567 9.308030 2.291558 10.231702 0.000000 46 H 8.329005 7.866863 4.771084 7.348486 4.296628 47 H 13.103844 11.201890 4.726094 11.404327 2.462558 48 H 10.348267 10.060865 6.330371 8.927388 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864660 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3648468818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3105029680 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 953. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2319 1775. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2436. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 3450 2649. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000323 -0.000001105 -0.000000551 2 9 0.000000205 -0.000000267 0.000000363 3 9 -0.000000295 0.000000898 0.000000888 4 8 -0.000000243 0.000000336 0.000000154 5 7 0.000000372 -0.000000137 0.000000904 6 7 0.000000121 -0.000000359 -0.000000436 7 7 0.000000239 0.000000404 0.000001194 8 7 0.000000592 0.000000361 0.000001671 9 7 -0.000000167 -0.000000100 -0.000001105 10 6 -0.000000006 0.000000080 0.000000274 11 6 -0.000000087 0.000000061 -0.000000380 12 6 0.000000242 -0.000000180 0.000000440 13 6 0.000000000 0.000000374 0.000000290 14 6 -0.000000305 0.000000309 -0.000000573 15 6 0.000000130 -0.000000102 -0.000000484 16 6 -0.000000007 0.000000078 0.000000532 17 6 -0.000000333 0.000000735 0.000000419 18 6 0.000000037 -0.000000587 -0.000000789 19 6 -0.000000092 0.000000315 0.000000552 20 6 -0.000000433 0.000000921 0.000000709 21 6 0.000000307 -0.000000260 0.000001151 22 6 0.000000349 -0.000000677 -0.000000798 23 6 -0.000000115 0.000000765 0.000000675 24 6 0.000000047 -0.000000474 -0.000000773 25 6 -0.000000070 0.000000037 0.000001386 26 6 0.000000150 -0.000000730 -0.000001046 27 6 -0.000000153 -0.000000050 -0.000000642 28 6 0.000000039 -0.000000691 -0.000001034 29 6 -0.000000224 0.000000009 -0.000000698 30 6 -0.000000015 -0.000000236 -0.000000985 31 6 -0.000000224 -0.000000230 -0.000000995 32 1 0.000000024 -0.000000253 -0.000000298 33 1 0.000000244 -0.000000295 0.000000367 34 1 0.000000325 -0.000000481 0.000000425 35 1 -0.000000396 0.000000489 -0.000000579 36 1 -0.000000410 0.000000511 -0.000000452 37 1 -0.000000331 0.000000196 -0.000000934 38 1 -0.000000105 0.000000440 0.000000519 39 1 -0.000000361 0.000000904 0.000000469 40 1 0.000000094 0.000000140 0.000000658 41 1 -0.000000502 0.000001257 0.000000788 42 1 0.000000474 -0.000000397 0.000001257 43 1 0.000000445 -0.000001121 -0.000000829 44 1 0.000000132 0.000000515 0.000001759 45 1 0.000000303 -0.000001019 -0.000001110 46 1 -0.000000166 0.000000172 -0.000000478 47 1 0.000000191 -0.000000883 -0.000001236 48 1 -0.000000345 0.000000332 -0.000000638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001759 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000044 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= 1.96D-11 DEPred=-4.83D-12 R=-4.05D+00 Trust test=-4.05D+00 RLast= 3.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-4.29065655D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664424D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001899 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 -0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 -0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 -0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 -0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 -0.00000 0.00000 0.00000 0.00000 2.09060 A4 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 -0.00000 0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 -0.00000 0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 -0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 0.00000 0.00000 -0.00000 -0.00000 1.91038 A20 1.88471 -0.00000 0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 0.00000 0.00000 0.00000 0.00000 1.91835 A22 1.90272 -0.00000 0.00000 -0.00000 -0.00000 1.90272 A23 1.88349 -0.00000 0.00000 -0.00000 -0.00000 1.88349 A24 1.89623 -0.00000 0.00000 0.00000 0.00000 1.89623 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90749 0.00000 0.00000 0.00000 0.00000 1.90749 A27 2.14424 0.00000 0.00000 0.00000 0.00000 2.14424 A28 2.10457 -0.00000 0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 0.00000 0.00000 0.00000 0.00000 2.03435 A30 1.91942 -0.00000 0.00000 -0.00000 -0.00000 1.91942 A31 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A32 1.92369 0.00000 0.00000 0.00000 0.00000 1.92369 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A38 2.17768 0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04553 -0.00000 0.00000 -0.00000 -0.00000 2.04553 A41 2.15578 -0.00000 0.00000 -0.00000 -0.00000 2.15577 A42 2.13192 -0.00000 0.00000 -0.00000 -0.00000 2.13191 A43 2.05488 -0.00000 0.00000 -0.00000 -0.00000 2.05488 A44 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637 A45 2.00160 0.00000 0.00000 0.00000 0.00000 2.00160 A46 2.07282 0.00000 0.00000 0.00000 0.00000 2.07282 A47 2.20865 -0.00000 0.00000 -0.00000 -0.00000 2.20865 A48 2.04913 0.00000 0.00000 -0.00000 -0.00000 2.04913 A49 2.11211 -0.00000 0.00000 -0.00000 -0.00000 2.11211 A50 2.12194 0.00000 0.00000 0.00000 0.00000 2.12194 A51 2.06741 0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12322 -0.00000 0.00000 0.00000 0.00000 2.12322 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 1.92807 -0.00000 0.00000 -0.00000 -0.00000 1.92807 A55 2.14072 0.00000 0.00000 0.00000 0.00000 2.14073 A56 2.21437 -0.00000 0.00000 -0.00000 -0.00000 2.21437 A57 1.92199 0.00000 0.00000 -0.00000 -0.00000 1.92199 A58 2.11025 0.00000 0.00000 0.00000 0.00000 2.11025 A59 2.25088 -0.00000 0.00000 -0.00000 -0.00000 2.25088 A60 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 A61 2.08615 -0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A63 2.12607 -0.00000 0.00000 -0.00000 -0.00000 2.12607 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.07631 0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 0.00000 0.00000 0.00000 0.00000 2.00532 A67 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A68 2.15574 -0.00000 0.00000 -0.00000 -0.00000 2.15574 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 0.00000 0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 -0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 -0.00000 0.00000 -0.00000 -0.00000 2.10427 A75 2.09013 -0.00000 0.00000 -0.00000 -0.00000 2.09013 A76 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A77 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A78 2.09068 -0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10278 -0.00000 0.00000 -0.00000 -0.00000 2.10278 A80 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A81 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A82 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A83 2.09586 -0.00000 0.00000 -0.00000 -0.00000 2.09586 A84 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 A85 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D1 0.00526 0.00000 0.00000 0.00001 0.00001 0.00526 D2 -3.12107 0.00000 0.00000 0.00001 0.00001 -3.12107 D3 -0.00477 -0.00000 0.00000 -0.00001 -0.00001 -0.00478 D4 3.12494 -0.00000 0.00000 -0.00001 -0.00001 3.12494 D5 -2.84355 -0.00000 0.00000 0.00000 0.00000 -2.84355 D6 -0.75946 0.00000 0.00000 0.00000 0.00000 -0.75946 D7 1.35325 -0.00000 0.00000 0.00000 0.00000 1.35325 D8 3.00371 -0.00000 0.00000 0.00000 0.00000 3.00371 D9 0.01494 -0.00000 0.00000 -0.00000 -0.00000 0.01494 D10 -1.01660 0.00000 0.00000 0.00000 0.00000 -1.01660 D11 1.06004 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0.00896 0.00000 0.00000 0.00000 0.00000 0.00896 D104 -3.11844 -0.00000 0.00000 0.00000 0.00000 -3.11844 D105 3.13140 -0.00000 0.00000 -0.00000 -0.00000 3.13140 D106 -0.00692 -0.00000 0.00000 -0.00000 -0.00000 -0.00692 D107 -0.00746 -0.00000 0.00000 -0.00000 -0.00000 -0.00746 D108 3.13740 0.00000 0.00000 -0.00000 -0.00000 3.13740 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13922 -0.00000 0.00000 -0.00000 -0.00000 -3.13922 D111 3.12324 0.00000 0.00000 0.00000 0.00000 3.12324 D112 -0.01164 0.00000 0.00000 -0.00000 -0.00000 -0.01164 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13818 D115 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00008 D117 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D118 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D119 3.13304 0.00000 0.00000 -0.00000 -0.00000 3.13304 D120 -0.00560 -0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.115977D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664411 2.622766 2 9 0 -3.555851 -0.969126 1.768341 3 9 0 -6.961817 -0.892974 -1.449274 4 8 0 -0.770956 0.251580 -1.224672 5 7 0 -2.109151 1.983782 0.749134 6 7 0 1.548942 -1.080083 0.259549 7 7 0 -1.832907 2.689711 -0.368507 8 7 0 -3.694790 3.487545 0.625644 9 7 0 8.590522 0.980028 -1.725793 10 6 0 -1.492860 -0.226091 -0.115081 11 6 0 -0.877931 -1.596636 0.293741 12 6 0 -1.355122 0.789127 1.047521 13 6 0 -2.971502 -0.419453 -0.464913 14 6 0 -0.803472 -2.546291 -0.903096 15 6 0 0.481905 -1.425995 0.908977 16 6 0 -3.932427 -0.776904 0.480850 17 6 0 -3.422351 -0.231632 -1.772447 18 6 0 2.645808 -0.977216 1.082635 19 6 0 -5.275404 -0.941787 0.182416 20 6 0 -4.759816 -0.387372 -2.124190 21 6 0 -3.227266 2.461619 1.316804 22 6 0 2.399118 -1.256217 2.404360 23 6 0 -5.667108 -0.739838 -1.134722 24 6 0 3.931031 -0.573825 0.499594 25 6 0 -2.812028 3.580253 -0.395626 26 6 0 5.129826 -0.655475 1.223755 27 6 0 3.964120 -0.089722 -0.816937 28 6 0 6.329463 -0.255668 0.656732 29 6 0 5.158981 0.311306 -1.394554 30 6 0 6.349575 0.232060 -0.658449 31 6 0 7.584874 0.644245 -1.247502 32 1 0 -1.542635 -2.019856 1.054484 33 1 0 -0.300443 1.052187 1.158479 34 1 0 -1.726029 0.385128 1.988274 35 1 0 -0.126066 -2.143109 -1.657138 36 1 0 -1.792351 -2.676711 -1.350652 37 1 0 -0.432899 -3.524766 -0.586512 38 1 0 -0.969625 1.204750 -1.298574 39 1 0 -2.689637 0.037781 -2.525144 40 1 0 -5.988799 -1.215284 0.951103 41 1 0 -5.101284 -0.239685 -3.142951 42 1 0 -3.649739 2.040222 2.217959 43 1 0 3.081132 -1.233119 3.242840 44 1 0 -2.880741 4.322620 -1.178491 45 1 0 5.131363 -1.047035 2.236274 46 1 0 3.035140 -0.032095 -1.374371 47 1 0 7.254498 -0.322869 1.220365 48 1 0 5.179373 0.688119 -2.412226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443493 0.000000 3 F 8.753987 4.686091 0.000000 4 O 4.558932 4.266602 6.299779 0.000000 5 N 4.998845 3.442585 6.054510 2.947405 0.000000 6 N 2.562469 5.324254 8.682632 3.059111 4.796729 7 N 5.879795 4.574029 6.348969 2.793786 1.350469 8 N 7.090686 4.602932 5.845314 4.737504 2.188791 9 N 9.348451 12.788375 15.667158 9.403139 11.027954 10 C 3.819713 2.890555 5.668712 1.407305 2.451575 11 C 2.841766 3.120813 6.367646 2.394352 3.813486 12 C 3.595593 2.907618 6.363841 2.406879 1.443882 13 C 4.992526 2.372979 4.137125 2.422792 2.827206 14 C 3.952135 4.147242 6.399765 2.816478 4.995620 15 C 1.750776 4.153398 7.826523 2.989377 4.285522 16 C 5.224042 1.355136 3.593891 3.736507 3.319292 17 C 6.226585 3.619240 3.615195 2.750172 3.604292 18 C 2.538183 6.239457 9.936001 4.302078 5.611449 19 C 6.539888 2.339395 2.347080 4.867656 4.348021 20 C 7.383138 4.115795 2.357955 4.138647 4.572131 21 C 5.877059 3.475898 5.731610 4.168553 1.341924 22 C 1.713894 5.995715 10.129637 5.049028 5.793259 23 C 7.492605 3.596909 1.341144 4.996329 4.860666 24 C 3.977811 7.603905 11.070414 5.075732 6.564100 25 C 7.021228 5.092434 6.191985 3.991661 2.086440 26 C 4.708227 8.708383 12.385851 6.452655 7.719697 27 C 4.964739 8.000436 10.973658 4.764837 6.605801 28 C 6.082118 9.973170 13.472176 7.362942 8.731201 29 C 6.284174 9.359044 12.180601 5.932671 7.760046 30 C 6.762409 10.268867 13.382237 7.143035 8.752135 31 C 8.187732 11.653927 14.629079 8.365082 9.987744 32 H 2.799488 2.380475 6.075047 3.308996 4.055033 33 H 3.259636 3.880118 7.413362 2.557687 2.075297 34 H 3.275458 2.287055 6.392476 3.354552 2.058627 35 H 4.394582 4.987541 6.952232 2.517428 5.172426 36 H 4.823995 3.969118 5.469445 3.103870 5.121490 37 H 3.893214 4.672201 7.092070 3.844778 5.910826 38 H 5.153875 4.562923 6.350552 0.976455 2.469518 39 H 6.420451 4.494241 4.502813 2.327719 3.852892 40 H 6.956522 2.578315 2.610069 5.840512 5.032543 41 H 8.336568 5.200119 2.599406 4.761605 5.389340 42 H 5.765109 3.044198 5.746485 4.830977 2.129330 43 H 2.451460 6.803924 11.090196 6.082892 6.595912 44 H 7.966719 6.094437 6.628041 4.585487 3.127499 45 H 4.442547 8.700156 12.643259 6.964331 7.988897 46 H 4.885519 7.361781 10.034235 3.819587 5.919185 47 H 6.788877 10.843504 14.476036 8.409287 9.655083 48 H 7.107344 9.824853 12.281516 6.083359 8.049566 6 7 8 9 10 6 N 0.000000 7 N 5.103205 0.000000 8 N 6.963762 2.256432 0.000000 9 N 7.600624 10.649559 12.757185 0.000000 10 C 3.181542 2.946482 4.380441 10.282203 0.000000 11 C 2.481473 4.441094 5.821834 10.018448 1.556813 12 C 3.542377 2.417774 3.596316 10.326836 1.549607 13 C 4.625548 3.312490 4.120326 11.714468 1.531716 14 C 3.005887 5.362950 6.863231 10.067714 2.545496 15 C 1.296140 4.891764 6.455071 8.858929 2.527482 16 C 5.494206 4.140871 4.273519 12.836679 2.570995 17 C 5.437152 3.609934 4.433660 12.073914 2.543586 18 C 1.375197 5.967499 7.768276 6.859861 4.373475 19 C 6.826183 5.034092 4.723746 14.127934 3.861135 20 C 6.779564 4.595395 4.869378 13.426095 3.838689 21 C 6.039338 2.199213 1.322424 12.292787 3.504603 22 C 2.313879 6.416320 7.924823 7.771257 4.749340 23 C 7.357386 5.200960 4.985949 14.373145 4.327580 24 C 2.447093 6.680362 8.640819 5.392371 5.469674 25 C 6.416078 1.323813 1.353091 11.770669 4.038213 26 C 3.732655 7.887028 9.767097 4.832299 6.770289 27 C 2.823601 6.444521 8.575359 4.834664 5.503620 28 C 4.867319 8.737886 10.700386 3.509382 7.860363 29 C 4.207660 7.456278 9.620757 3.511748 6.795060 30 C 5.060684 8.548516 10.636557 2.592396 7.874576 31 C 6.455771 9.677352 11.782353 1.163117 9.189402 32 H 3.327603 4.928405 5.928502 10.927493 2.141950 33 H 2.962242 2.713230 4.211469 9.347379 2.162824 34 H 3.982558 3.298021 3.918900 10.980866 2.202739 35 H 2.758507 5.284886 7.046357 9.259460 2.814431 36 H 4.038094 5.455707 6.747079 11.014378 2.760774 37 H 3.258832 6.373952 7.828267 10.149544 3.496716 38 H 3.740506 1.953302 4.042313 9.572326 1.929180 39 H 5.193234 3.523889 4.778981 11.347632 2.703758 40 H 7.570605 5.853358 5.242615 14.984718 4.725327 41 H 7.517232 5.192416 5.483865 13.818884 4.710510 42 H 6.371653 3.226844 2.152265 12.903533 3.902739 43 H 3.357239 7.251082 8.662996 7.742010 5.762911 44 H 7.132969 2.102480 2.148238 11.960866 4.873174 45 H 4.091733 8.321611 10.052737 5.636731 7.076945 46 H 2.444740 5.667262 7.853654 5.657752 4.703853 47 H 5.835231 9.704694 11.608612 3.487455 8.849241 48 H 4.841998 7.573323 9.788575 3.491752 7.115571 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529642 3.903106 3.068518 0.000000 15 C 1.502261 2.881081 3.850548 2.488145 0.000000 16 C 3.168110 3.068562 1.394853 3.851805 4.482293 17 C 3.550555 3.642472 1.395775 3.601658 4.884645 18 C 3.663709 4.373630 5.853219 4.278160 2.216762 19 C 4.447358 4.371851 2.449456 4.873494 5.823140 20 C 4.730512 4.799566 2.439733 4.669546 6.144468 21 C 4.799528 2.524810 3.397132 5.990150 5.388675 22 C 3.912754 4.485394 6.146255 4.781227 2.437355 23 C 5.070584 5.068840 2.795994 5.193446 6.515971 24 C 4.920836 5.486462 6.971302 5.317299 3.576346 25 C 5.569214 3.463472 4.003484 6.467331 6.133067 26 C 6.151735 6.646238 8.278817 6.580478 4.721859 27 C 5.191324 5.704640 6.952373 5.363961 4.109772 28 C 7.340060 7.765124 9.369784 7.652370 5.968854 29 C 6.552472 6.973205 8.216021 6.630101 5.495408 30 C 7.515826 7.910943 9.345823 7.677576 6.295675 31 C 8.889096 9.231015 10.638654 8.981229 7.706391 32 H 1.095297 2.815243 2.628976 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177580 2.610691 34 H 2.741916 1.088946 2.866475 4.219520 3.052871 35 H 2.160986 4.174178 3.533963 1.090877 2.732916 36 H 2.169506 4.237268 2.696321 1.093251 3.441287 37 H 2.165775 4.704278 4.012762 1.093144 2.734628 38 H 3.223606 2.413610 2.709342 3.775488 3.728410 39 H 3.728231 3.887079 2.129099 3.586933 4.898419 40 H 5.167062 5.049547 3.426738 5.665444 6.474271 41 H 5.611495 5.714213 3.426394 5.367361 6.999818 42 H 4.961076 2.863639 3.702405 6.235248 5.549647 43 H 4.950102 5.346892 7.144499 5.831239 3.498585 44 H 6.419992 4.446146 4.796319 7.181422 6.979361 45 H 6.339330 6.845371 8.564268 6.879366 4.850029 46 H 4.532384 5.080783 6.087438 4.612832 3.698059 47 H 8.283569 8.682855 10.364390 8.624591 6.868906 48 H 7.016644 7.394571 8.453136 6.966585 6.129117 16 17 18 19 20 16 C 0.000000 17 C 2.373783 0.000000 18 C 6.608740 6.747587 0.000000 19 C 1.385581 2.785609 7.972280 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418202 4.103064 6.809803 4.130966 4.722912 22 C 6.634614 7.237747 1.373191 7.995886 8.515456 23 C 2.370772 2.388284 8.606833 1.388909 1.387969 24 C 7.866102 7.703991 1.467808 9.219243 9.080188 25 C 4.583484 4.098610 7.262490 5.181815 4.745931 26 C 9.093464 9.071747 2.508740 10.461126 10.444406 27 C 8.031932 7.449368 2.476685 9.332391 8.826356 28 C 10.276624 10.049844 3.777742 11.634804 11.433415 29 C 9.346392 8.606791 3.756700 10.627016 9.970108 30 C 10.394017 9.846144 4.267507 11.714313 11.222775 31 C 11.732650 11.054489 5.696758 13.036369 12.418703 32 H 2.754105 3.837005 4.316358 3.981997 4.808245 33 H 4.122629 4.470439 3.578355 5.447832 5.721386 34 H 2.913905 4.171441 4.667882 4.197605 5.168460 35 H 4.574483 3.812155 4.068040 5.598465 4.977186 36 H 3.397586 2.968707 5.339141 4.182334 3.826916 37 H 4.575665 4.603042 4.330646 5.541921 5.561466 38 H 3.983905 2.881599 4.847936 5.033953 4.193094 39 H 3.353242 1.084438 6.520219 3.869965 2.151084 40 H 2.154525 3.869361 8.638889 1.083796 3.413688 41 H 3.845355 2.167294 8.855335 3.403135 1.084567 42 H 3.321695 4.597430 7.073033 3.959621 5.097032 43 H 7.551605 8.273534 2.218441 8.904087 9.539432 44 H 5.464851 4.624644 7.983964 5.941419 5.158420 45 H 9.236167 9.481600 2.741121 10.608026 10.829784 46 H 7.248695 6.472825 2.661148 8.503897 7.838991 47 H 11.220532 11.088749 4.656948 12.588044 12.471325 48 H 9.671664 8.674383 4.626699 10.894546 10.001356 21 22 23 24 25 21 C 0.000000 22 C 6.830906 0.000000 23 C 4.712975 8.823590 0.000000 24 C 7.818118 2.537824 9.737700 0.000000 25 C 2.087147 7.641165 5.230768 7.970359 0.000000 26 C 8.919973 3.035043 11.051846 1.402920 9.145317 27 C 7.923271 3.766523 9.658374 1.403105 7.717668 28 C 9.957430 4.416210 12.139252 2.424540 9.969383 29 C 9.072180 4.950325 10.880102 2.424688 8.672996 30 C 10.029379 5.215542 12.065326 2.799977 9.757789 31 C 11.259702 6.621172 13.324542 4.229256 10.837039 32 H 4.794831 4.235885 4.841729 5.688578 5.922449 33 H 3.252362 3.764117 6.105015 4.580766 3.887727 34 H 2.648849 4.459145 5.152742 5.927739 4.131731 35 H 6.298039 4.864041 5.739793 4.855325 6.446912 36 H 5.964624 5.803992 4.337262 6.372020 6.411039 37 H 6.875166 4.702334 5.954267 5.378806 7.495198 38 H 3.676529 5.578217 5.086709 5.514813 3.138914 39 H 4.574341 7.202073 3.376877 7.304542 4.135086 40 H 4.612962 8.512977 2.163377 9.950796 5.907854 41 H 5.540614 9.384136 2.145529 9.744869 5.232630 42 H 1.080805 6.891293 4.799893 8.200859 3.147107 43 H 7.560198 1.081076 9.794798 2.946591 8.434235 44 H 3.132076 8.475679 5.778775 8.555195 1.081067 45 H 9.111682 2.745391 11.316579 2.163512 9.562225 46 H 7.258013 4.022661 8.734268 2.146587 6.942361 47 H 10.845739 5.084064 13.141088 3.409975 10.916993 48 H 9.366032 5.891499 11.014410 3.410213 8.734621 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812629 6.127967 8.077158 7.506248 8.384047 33 H 5.692819 4.836603 6.776274 6.072248 6.942376 34 H 6.976395 6.361799 8.189907 7.671528 8.499645 35 H 6.175516 4.653166 7.112685 5.833081 6.969415 36 H 7.656990 6.333587 8.709472 7.566452 8.673584 37 H 6.515658 5.584478 7.613290 6.829165 7.753765 38 H 6.857542 5.123424 7.696280 6.194132 7.411247 39 H 8.699358 6.870713 9.568417 7.934347 9.231990 40 H 11.136047 10.171207 12.359089 11.493720 12.526809 41 H 11.131783 9.360255 12.045738 10.422741 11.726784 42 H 9.237747 8.468654 10.358234 9.676412 10.560751 43 H 2.933858 4.309155 4.265562 5.311132 5.296181 44 H 9.732491 8.151785 10.447804 8.987461 10.109493 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254295 3.315313 0.000000 34 H 9.860543 2.586415 1.779276 0.000000 35 H 8.209491 3.061821 4.262396 4.716025 0.000000 36 H 9.948454 2.505693 4.735632 4.530749 1.776280 37 H 9.061028 2.487797 4.900106 4.856849 1.774644 38 H 8.572994 4.032778 2.551116 3.470922 3.471068 39 H 10.371390 4.285232 4.506256 4.628189 3.475861 40 H 13.875745 4.519557 6.127138 4.669930 6.483472 41 H 12.857397 5.783722 6.574139 6.173508 5.530230 42 H 11.839539 4.719935 3.649177 2.548088 6.703200 43 H 6.631091 5.175624 4.582819 5.225079 5.926549 44 H 11.093434 6.855924 4.776515 5.183204 7.044358 45 H 4.584413 6.847281 5.922237 7.009737 6.633295 46 H 4.601479 5.550365 4.326327 5.843816 3.811766 47 H 2.671109 8.960850 7.679307 9.041063 8.128101 48 H 2.673002 8.033467 6.550638 8.193948 6.060833 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968038 4.812839 0.000000 39 H 3.090797 4.641433 2.413447 0.000000 40 H 5.004400 6.210152 6.009136 4.953679 0.000000 41 H 4.483355 6.254674 4.749602 2.504938 4.301250 42 H 6.199543 7.013002 4.499670 5.237231 4.204098 43 H 6.850910 5.680140 6.555630 8.257517 9.355000 44 H 7.085539 8.241591 3.658947 4.495535 6.698028 45 H 7.966160 6.713292 7.401874 9.220410 11.195444 46 H 5.504473 4.984653 4.192096 5.839711 9.393574 47 H 9.695163 8.521327 8.735839 10.632249 13.276062 48 H 7.813703 7.251153 6.270351 7.896645 11.817910 41 42 43 44 45 41 H 0.000000 42 H 6.003691 0.000000 43 H 10.426752 7.554453 0.000000 44 H 5.441005 4.163721 9.271371 0.000000 45 H 11.588569 9.308020 2.291560 10.231696 0.000000 46 H 8.329007 7.866825 4.771081 7.348438 4.296628 47 H 13.103846 11.201865 4.726092 11.404304 2.462558 48 H 10.348270 10.060815 6.330367 8.927325 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864654 0.0631282 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3650640788 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3107201992 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2784 2602. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2234. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1474 399. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000288 -0.000000350 -0.000000641 2 9 0.000000264 -0.000000271 0.000000213 3 9 -0.000000262 0.000000900 0.000000889 4 8 -0.000000057 0.000000475 0.000000305 5 7 0.000000314 -0.000000038 0.000000921 6 7 -0.000000178 0.000000062 -0.000000678 7 7 -0.000000047 -0.000000030 0.000000960 8 7 0.000000041 -0.000000267 0.000001416 9 7 -0.000000204 -0.000000140 -0.000001088 10 6 -0.000000029 0.000000167 0.000000066 11 6 -0.000000037 -0.000000126 -0.000000187 12 6 0.000000189 -0.000000232 0.000000492 13 6 -0.000000204 0.000000278 0.000000514 14 6 -0.000000326 0.000000287 -0.000000610 15 6 -0.000000066 -0.000000690 -0.000000447 16 6 0.000000052 0.000000177 0.000000340 17 6 -0.000000262 0.000000747 0.000000586 18 6 0.000000219 -0.000000389 -0.000000550 19 6 0.000000098 0.000000303 0.000000678 20 6 -0.000000295 0.000000957 0.000000646 21 6 0.000000493 -0.000000041 0.000001390 22 6 0.000000306 -0.000001203 -0.000000694 23 6 -0.000000373 0.000000666 0.000000721 24 6 0.000000029 -0.000000378 -0.000000788 25 6 0.000000552 0.000000674 0.000001741 26 6 0.000000175 -0.000000746 -0.000000943 27 6 -0.000000099 -0.000000067 -0.000000662 28 6 0.000000188 -0.000000618 -0.000001089 29 6 -0.000000203 0.000000037 -0.000000797 30 6 -0.000000139 -0.000000323 -0.000000893 31 6 -0.000000040 -0.000000157 -0.000001066 32 1 0.000000053 -0.000000141 -0.000000354 33 1 0.000000310 -0.000000367 0.000000368 34 1 0.000000409 -0.000000449 0.000000396 35 1 -0.000000420 0.000000459 -0.000000595 36 1 -0.000000385 0.000000496 -0.000000484 37 1 -0.000000340 0.000000183 -0.000000920 38 1 -0.000000120 0.000000412 0.000000529 39 1 -0.000000436 0.000000907 0.000000450 40 1 0.000000050 0.000000136 0.000000601 41 1 -0.000000526 0.000001256 0.000000758 42 1 0.000000552 -0.000000411 0.000001166 43 1 0.000000443 -0.000001235 -0.000000850 44 1 0.000000134 0.000000536 0.000001696 45 1 0.000000292 -0.000001020 -0.000001126 46 1 -0.000000270 0.000000160 -0.000000490 47 1 0.000000178 -0.000000875 -0.000001276 48 1 -0.000000308 0.000000291 -0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001741 RMS 0.000000597 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 0.000000063 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= -4.55D-13 DEPred=-8.12D-12 R= 5.60D-02 Trust test= 5.60D-02 RLast= 4.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-9.75092172D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664427D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002786 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 -0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 -0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 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2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 -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 0.000129 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.909873D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664370 2.622773 2 9 0 -3.555856 -0.969139 1.768331 3 9 0 -6.961805 -0.892997 -1.449302 4 8 0 -0.770952 0.251609 -1.224654 5 7 0 -2.109175 1.983785 0.749155 6 7 0 1.548946 -1.080065 0.259551 7 7 0 -1.832930 2.689725 -0.368478 8 7 0 -3.694836 3.487525 0.625659 9 7 0 8.590542 0.979960 -1.725820 10 6 0 -1.492861 -0.226075 -0.115073 11 6 0 -0.877926 -1.596619 0.293744 12 6 0 -1.355137 0.789134 1.047537 13 6 0 -2.971500 -0.419445 -0.464915 14 6 0 -0.803462 -2.546271 -0.903095 15 6 0 0.481909 -1.425974 0.908981 16 6 0 -3.932428 -0.776912 0.480839 17 6 0 -3.422343 -0.231620 -1.772450 18 6 0 2.645813 -0.977198 1.082637 19 6 0 -5.275401 -0.941806 0.182397 20 6 0 -4.759805 -0.387370 -2.124202 21 6 0 -3.227303 2.461601 1.316818 22 6 0 2.399122 -1.256194 2.404363 23 6 0 -5.667099 -0.739851 -1.134742 24 6 0 3.931038 -0.573821 0.499592 25 6 0 -2.812061 3.580257 -0.395598 26 6 0 5.129831 -0.655458 1.223758 27 6 0 3.964133 -0.089748 -0.816950 28 6 0 6.329471 -0.255668 0.656729 29 6 0 5.158997 0.311262 -1.394573 30 6 0 6.349589 0.232029 -0.658464 31 6 0 7.584891 0.644194 -1.247524 32 1 0 -1.542629 -2.019843 1.054486 33 1 0 -0.300460 1.052202 1.158501 34 1 0 -1.726043 0.385126 1.988287 35 1 0 -0.126059 -2.143084 -1.657136 36 1 0 -1.792341 -2.676696 -1.350651 37 1 0 -0.432884 -3.524744 -0.586513 38 1 0 -0.969629 1.204777 -1.298552 39 1 0 -2.689628 0.037806 -2.525141 40 1 0 -5.988798 -1.215315 0.951078 41 1 0 -5.101268 -0.239679 -3.142964 42 1 0 -3.649779 2.040190 2.217964 43 1 0 3.081136 -1.233100 3.242843 44 1 0 -2.880776 4.322628 -1.178458 45 1 0 5.131365 -1.046993 2.236287 46 1 0 3.035154 -0.032130 -1.374387 47 1 0 7.254505 -0.322859 1.220365 48 1 0 5.179393 0.688051 -2.412254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443493 0.000000 3 F 8.753987 4.686091 0.000000 4 O 4.558917 4.266601 6.299782 0.000000 5 N 4.998826 3.442581 6.054511 2.947405 0.000000 6 N 2.562469 5.324258 8.682630 3.059109 4.796742 7 N 5.879774 4.574026 6.348971 2.793787 1.350469 8 N 7.090667 4.602920 5.845299 4.737500 2.188791 9 N 9.348453 12.788396 15.667161 9.403150 11.028014 10 C 3.819703 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120809 6.367643 2.394353 3.813485 12 C 3.595575 2.907617 6.363843 2.406878 1.443882 13 C 4.992522 2.372978 4.137125 2.422794 2.827204 14 C 3.952142 4.147232 6.399753 2.816485 4.995620 15 C 1.750776 4.153399 7.826522 2.989372 4.285523 16 C 5.224041 1.355136 3.593890 3.736508 3.319290 17 C 6.226580 3.619240 3.615195 2.750176 3.604292 18 C 2.538183 6.239466 9.936001 4.302074 5.611465 19 C 6.539888 2.339395 2.347080 4.867658 4.348020 20 C 7.383136 4.115794 2.357955 4.138650 4.572132 21 C 5.877041 3.475887 5.731602 4.168550 1.341924 22 C 1.713894 5.995723 10.129640 5.049020 5.793264 23 C 7.492604 3.596909 1.341143 4.996332 4.860667 24 C 3.977812 7.603917 11.070415 5.075733 6.564130 25 C 7.021207 5.092428 6.191984 3.991661 2.086440 26 C 4.708228 8.708394 12.385852 6.452653 7.719719 27 C 4.964739 8.000453 10.973659 4.764848 6.605852 28 C 6.082119 9.973184 13.472178 7.362944 8.731234 29 C 6.284175 9.359063 12.180603 5.932683 7.760105 30 C 6.762410 10.268884 13.382239 7.143043 8.752184 31 C 8.187733 11.653946 14.629082 8.365091 9.987800 32 H 2.799490 2.380470 6.075047 3.308997 4.055026 33 H 3.259614 3.880118 7.413363 2.557683 2.075297 34 H 3.275441 2.287057 6.392481 3.354552 2.058628 35 H 4.394588 4.987533 6.952218 2.517435 5.172430 36 H 4.824000 3.969104 5.469431 3.103882 5.121489 37 H 3.893225 4.672190 7.092059 3.844783 5.910825 38 H 5.153858 4.562922 6.350555 0.976454 2.469518 39 H 6.420446 4.494241 4.502813 2.327723 3.852892 40 H 6.956525 2.578316 2.610068 5.840513 5.032543 41 H 8.336565 5.200118 2.599406 4.761608 5.389341 42 H 5.765093 3.044183 5.746472 4.830972 2.129329 43 H 2.451459 6.803934 11.090201 6.082884 6.595919 44 H 7.966699 6.094432 6.628039 4.585487 3.127499 45 H 4.442548 8.700164 12.643261 6.964325 7.988904 46 H 4.885519 7.361798 10.034236 3.819603 5.919245 47 H 6.788878 10.843517 14.476037 8.409286 9.655110 48 H 7.107345 9.824874 12.281518 6.083377 8.049637 6 7 8 9 10 6 N 0.000000 7 N 5.103217 0.000000 8 N 6.963775 2.256432 0.000000 9 N 7.600623 10.649622 12.757266 0.000000 10 C 3.181546 2.946481 4.380434 10.282220 0.000000 11 C 2.481472 4.441094 5.821827 10.018447 1.556813 12 C 3.542390 2.417774 3.596315 10.326880 1.549607 13 C 4.625549 3.312488 4.120313 11.714479 1.531716 14 C 3.005882 5.362953 6.863222 10.067695 2.545497 15 C 1.296140 4.891764 6.455070 8.858929 2.527481 16 C 5.494209 4.140869 4.273504 12.836694 2.570995 17 C 5.437150 3.609934 4.433646 12.073918 2.543586 18 C 1.375198 5.967512 7.768295 6.859862 4.373479 19 C 6.826183 5.034092 4.723731 14.127945 3.861135 20 C 6.779561 4.595397 4.869363 13.426096 3.838689 21 C 6.039352 2.199213 1.322424 12.292858 3.504598 22 C 2.313879 6.416322 7.924833 7.771260 4.749340 23 C 7.357384 5.200962 4.985934 14.373150 4.327580 24 C 2.447093 6.680390 8.640855 5.392371 5.469683 25 C 6.416090 1.323813 1.353091 11.770743 4.038211 26 C 3.732657 7.887047 9.767127 4.832300 6.770295 27 C 2.823599 6.444574 8.575418 4.834664 5.503635 28 C 4.867320 8.737917 10.700430 3.509382 7.860372 29 C 4.207658 7.456340 9.620829 3.511749 6.795077 30 C 5.060683 8.548566 10.636621 2.592396 7.874590 31 C 6.455771 9.677411 11.782427 1.163117 9.189418 32 H 3.327603 4.928400 5.928489 10.927492 2.141949 33 H 2.962260 2.713229 4.211473 9.347430 2.162823 34 H 3.982571 3.298021 3.918900 10.980909 2.202740 35 H 2.758503 5.284892 7.046352 9.259441 2.814432 36 H 4.038091 5.455711 6.747066 11.014360 2.760776 37 H 3.258824 6.373955 7.828257 10.149512 3.496716 38 H 3.740510 1.953303 4.042310 9.572355 1.929180 39 H 5.193232 3.523890 4.778969 11.347634 2.703759 40 H 7.570607 5.853358 5.242600 14.984731 4.725327 41 H 7.517227 5.192418 5.483850 13.818881 4.710510 42 H 6.371665 3.226844 2.152265 12.903603 3.902731 43 H 3.357239 7.251086 8.663010 7.742015 5.762912 44 H 7.132980 2.102480 2.148239 11.960944 4.873172 45 H 4.091736 8.321615 10.052750 5.636731 7.076947 46 H 2.444736 5.667327 7.853720 5.657753 4.703872 47 H 5.835232 9.704719 11.608651 3.487455 8.849248 48 H 4.841996 7.573401 9.788662 3.491753 7.115592 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529643 3.903106 3.068514 0.000000 15 C 1.502261 2.881083 3.850548 2.488145 0.000000 16 C 3.168107 3.068562 1.394853 3.851796 4.482293 17 C 3.550555 3.642473 1.395775 3.601656 4.884643 18 C 3.663710 4.373644 5.853222 4.278156 2.216762 19 C 4.447355 4.371852 2.449456 4.873483 5.823140 20 C 4.730511 4.799568 2.439733 4.669540 6.144466 21 C 4.799522 2.524810 3.397122 5.990142 5.388675 22 C 3.912754 4.485399 6.146257 4.781226 2.437355 23 C 5.070582 5.068842 2.795994 5.193436 6.515970 24 C 4.920836 5.486487 6.971308 5.317291 3.576347 25 C 5.569212 3.463471 4.003479 6.467331 6.133067 26 C 6.151736 6.646255 8.278821 6.580475 4.721860 27 C 5.191323 5.704680 6.952383 5.363943 4.109771 28 C 7.340060 7.765149 9.369790 7.652362 5.968855 29 C 6.552470 6.973249 8.216032 6.630080 5.495407 30 C 7.515825 7.910980 9.345832 7.677561 6.295675 31 C 8.889096 9.231057 10.638665 8.981212 7.706391 32 H 1.095297 2.815236 2.628977 2.157688 2.114854 33 H 2.845616 1.092639 3.454805 4.177583 2.610693 34 H 2.741914 1.088946 2.866477 4.219518 3.052873 35 H 2.160986 4.174182 3.533957 1.090877 2.732916 36 H 2.169506 4.237267 2.696317 1.093251 3.441287 37 H 2.165775 4.704277 4.012760 1.093144 2.734628 38 H 3.223607 2.413609 2.709342 3.775495 3.728406 39 H 3.728233 3.887080 2.129099 3.586935 4.898417 40 H 5.167059 5.049548 3.426738 5.665431 6.474272 41 H 5.611494 5.714215 3.426394 5.367356 6.999815 42 H 4.961065 2.863638 3.702392 6.235234 5.549646 43 H 4.950101 5.346898 7.144502 5.831237 3.498585 44 H 6.419991 4.446145 4.796315 7.181423 6.979361 45 H 6.339333 6.845378 8.564270 6.879370 4.850032 46 H 4.532381 5.080831 6.087450 4.612807 3.698057 47 H 8.283570 8.682876 10.364395 8.624586 6.868907 48 H 7.016642 7.394623 8.453149 6.966560 6.129116 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608746 6.747587 0.000000 19 C 1.385581 2.785608 7.972284 0.000000 20 C 2.760894 1.391686 8.091655 2.427681 0.000000 21 C 3.418191 4.103055 6.809822 4.130956 4.722903 22 C 6.634619 7.237746 1.373191 7.995891 8.515456 23 C 2.370772 2.388284 8.606835 1.388909 1.387969 24 C 7.866110 7.703992 1.467808 9.219249 9.080188 25 C 4.583479 4.098606 7.262504 5.181811 4.745929 26 C 9.093471 9.071747 2.508741 10.461132 10.444405 27 C 8.031943 7.449371 2.476685 9.332399 8.826357 28 C 10.276634 10.049844 3.777743 11.634811 11.433414 29 C 9.346406 8.606795 3.756700 10.627026 9.970109 30 C 10.394029 9.846146 4.267508 11.714321 11.222775 31 C 11.732664 11.054492 5.696758 13.036379 12.418703 32 H 2.754103 3.837008 4.316358 3.981995 4.808247 33 H 4.122629 4.470439 3.578372 5.447833 5.721386 34 H 2.913908 4.171444 4.667896 4.197609 5.168464 35 H 4.574473 3.812149 4.068037 5.598453 4.977176 36 H 3.397574 2.968707 5.339138 4.182319 3.826910 37 H 4.575656 4.603040 4.330638 5.541910 5.561461 38 H 3.983905 2.881600 4.847938 5.033954 4.193097 39 H 3.353242 1.084438 6.520217 3.869964 2.151083 40 H 2.154526 3.869361 8.638895 1.083796 3.413687 41 H 3.845355 2.167294 8.855332 3.403135 1.084567 42 H 3.321679 4.597418 7.073053 3.959605 5.097019 43 H 7.551612 8.273534 2.218441 8.904094 9.539433 44 H 5.464846 4.624640 7.983977 5.941415 5.158417 45 H 9.236172 9.481599 2.741122 10.608030 10.829783 46 H 7.248707 6.472829 2.661148 8.503905 7.838992 47 H 11.220541 11.088749 4.656949 12.588051 12.471325 48 H 9.671679 8.674388 4.626699 10.894556 10.001358 21 22 23 24 25 21 C 0.000000 22 C 6.830916 0.000000 23 C 4.712966 8.823593 0.000000 24 C 7.818152 2.537824 9.737703 0.000000 25 C 2.087147 7.641169 5.230766 7.970390 0.000000 26 C 8.920001 3.035043 11.051848 1.402920 9.145340 27 C 7.923326 3.766525 9.658377 1.403105 7.717725 28 C 9.957470 4.416211 12.139255 2.424540 9.969420 29 C 9.072245 4.950328 10.880106 2.424689 8.673065 30 C 10.029436 5.215545 12.065330 2.799978 9.757847 31 C 11.259767 6.621174 13.324546 4.229257 10.837106 32 H 4.794819 4.235886 4.841730 5.688578 5.922442 33 H 3.252365 3.764121 6.105017 4.580796 3.887727 34 H 2.648849 4.459152 5.152747 5.927762 4.131731 35 H 6.298035 4.864040 5.739780 4.855317 6.446915 36 H 5.964613 5.803991 4.337250 6.372013 6.411039 37 H 6.875157 4.702331 5.954258 5.378791 7.495197 38 H 3.676528 5.578211 5.086712 5.514823 3.138915 39 H 4.574334 7.202070 3.376877 7.304541 4.135082 40 H 4.612953 8.512985 2.163376 9.950804 5.907851 41 H 5.540606 9.384135 2.145529 9.744866 5.232628 42 H 1.080805 6.891305 4.799880 8.200893 3.147107 43 H 7.560211 1.081076 9.794803 2.946593 8.434241 44 H 3.132076 8.475682 5.778772 8.555225 1.081067 45 H 9.111695 2.745390 11.316581 2.163512 9.562232 46 H 7.258075 4.022663 8.734272 2.146586 6.942427 47 H 10.845775 5.084065 13.141091 3.409975 10.917024 48 H 9.366109 5.891502 11.014415 3.410213 8.734707 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812630 6.127966 8.077158 7.506246 8.384046 33 H 5.692840 4.836653 6.776304 6.072303 6.942421 34 H 6.976413 6.361837 8.189932 7.671570 8.499681 35 H 6.175514 4.653146 7.112678 5.833059 6.969399 36 H 7.656987 6.333571 8.709465 7.566434 8.673571 37 H 6.515650 5.584448 7.613275 6.829132 7.753739 38 H 6.857546 5.123450 7.696291 6.194163 7.411269 39 H 8.699356 6.870714 9.568415 7.934348 9.231991 40 H 11.136055 10.171217 12.359099 11.493731 12.526820 41 H 11.131780 9.360251 12.045735 10.422737 11.726780 42 H 9.237777 8.468706 10.358275 9.676474 10.560807 43 H 2.933859 4.309160 4.265564 5.311138 5.296186 44 H 9.732513 8.151842 10.447840 8.987531 10.109552 45 H 1.085595 3.406025 2.134633 3.876695 3.391098 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254344 3.315308 0.000000 34 H 9.860582 2.586407 1.779276 0.000000 35 H 8.209473 3.061822 4.262404 4.716026 0.000000 36 H 9.948438 2.505693 4.735635 4.530745 1.776280 37 H 9.060999 2.487798 4.900107 4.856845 1.774644 38 H 8.573020 4.032777 2.551113 3.470922 3.471076 39 H 10.371391 4.285237 4.506256 4.628192 3.475859 40 H 13.875758 4.519555 6.127140 4.669935 6.483459 41 H 12.857393 5.783725 6.574140 6.173512 5.530220 42 H 11.839604 4.719918 3.649180 2.548087 6.703192 43 H 6.631096 5.175624 4.582824 5.225088 5.926548 44 H 11.093504 6.855918 4.776515 5.183204 7.044362 45 H 4.584413 6.847283 5.922243 7.009745 6.633300 46 H 4.601480 5.550362 4.326387 5.843858 3.811737 47 H 2.671109 8.960851 7.679331 9.041084 8.128097 48 H 2.673002 8.033465 6.550702 8.193996 6.060804 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968048 4.812844 0.000000 39 H 3.090804 4.641437 2.413450 0.000000 40 H 5.004383 6.210139 6.009138 4.953679 0.000000 41 H 4.483351 6.254670 4.749605 2.504937 4.301250 42 H 6.199524 7.012988 4.499667 5.237221 4.204084 43 H 6.850908 5.680136 6.555625 8.257515 9.355010 44 H 7.085540 8.241592 3.658948 4.495531 6.698025 45 H 7.966164 6.713295 7.401870 9.220408 11.195451 46 H 5.504452 4.984615 4.192133 5.839713 9.393584 47 H 9.695159 8.521317 8.735846 10.632247 13.276072 48 H 7.813680 7.251112 6.270392 7.896648 11.817923 41 42 43 44 45 41 H 0.000000 42 H 6.003680 0.000000 43 H 10.426752 7.554470 0.000000 44 H 5.441003 4.163721 9.271376 0.000000 45 H 11.588566 9.308035 2.291556 10.231701 0.000000 46 H 8.329004 7.866882 4.771085 7.348506 4.296628 47 H 13.103843 11.201903 4.726094 11.404334 2.462558 48 H 10.348266 10.060889 6.330373 8.927415 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488693 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864663 0.0631279 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3647901104 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3104461764 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1481. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2749 1889. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1481. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3169 2918. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000417 -0.000001528 -0.000000595 2 9 0.000000158 -0.000000261 0.000000417 3 9 -0.000000364 0.000000888 0.000000865 4 8 -0.000000383 0.000000271 0.000000114 5 7 0.000000164 -0.000000090 0.000000966 6 7 0.000000111 -0.000000628 -0.000000444 7 7 0.000000481 0.000000549 0.000001347 8 7 0.000000848 0.000000562 0.000001939 9 7 -0.000000270 -0.000000137 -0.000001058 10 6 -0.000000034 0.000000041 0.000000351 11 6 -0.000000068 0.000000111 -0.000000431 12 6 0.000000281 -0.000000157 0.000000405 13 6 0.000000020 0.000000406 0.000000156 14 6 -0.000000315 0.000000318 -0.000000546 15 6 0.000000158 0.000000274 -0.000000436 16 6 0.000000048 0.000000068 0.000000517 17 6 -0.000000256 0.000000740 0.000000485 18 6 0.000000029 -0.000000717 -0.000000818 19 6 -0.000000150 0.000000314 0.000000533 20 6 -0.000000449 0.000000917 0.000000688 21 6 0.000000304 -0.000000424 0.000001019 22 6 0.000000251 -0.000000380 -0.000000711 23 6 -0.000000010 0.000000784 0.000000726 24 6 0.000000089 -0.000000522 -0.000000791 25 6 -0.000000388 -0.000000211 0.000001126 26 6 0.000000201 -0.000000703 -0.000001057 27 6 -0.000000166 -0.000000028 -0.000000689 28 6 -0.000000039 -0.000000723 -0.000001027 29 6 -0.000000209 0.000000005 -0.000000657 30 6 -0.000000071 -0.000000248 -0.000000977 31 6 -0.000000078 -0.000000169 -0.000001070 32 1 0.000000057 -0.000000304 -0.000000294 33 1 0.000000220 -0.000000260 0.000000374 34 1 0.000000296 -0.000000478 0.000000412 35 1 -0.000000390 0.000000494 -0.000000571 36 1 -0.000000401 0.000000516 -0.000000436 37 1 -0.000000327 0.000000201 -0.000000953 38 1 -0.000000091 0.000000457 0.000000487 39 1 -0.000000342 0.000000913 0.000000480 40 1 0.000000112 0.000000136 0.000000677 41 1 -0.000000505 0.000001261 0.000000779 42 1 0.000000470 -0.000000349 0.000001201 43 1 0.000000462 -0.000001059 -0.000000818 44 1 0.000000128 0.000000539 0.000001764 45 1 0.000000302 -0.000001024 -0.000001091 46 1 -0.000000159 0.000000176 -0.000000486 47 1 0.000000211 -0.000000888 -0.000001216 48 1 -0.000000354 0.000000345 -0.000000657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001939 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000422 RMS 0.000000087 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= 1.82D-12 DEPred=-1.91D-11 R=-9.52D-02 Trust test=-9.52D-02 RLast= 6.83D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-1.98722017D-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= 2.19664421D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002393 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 -0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 -0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 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0.00000 0.00000 -0.00688 D85 0.00363 0.00000 0.00000 0.00001 0.00001 0.00365 D86 -3.12485 0.00000 0.00000 0.00001 0.00001 -3.12485 D87 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D88 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D89 -2.95862 -0.00000 0.00000 0.00002 0.00002 -2.95861 D90 0.18578 0.00000 0.00000 0.00002 0.00002 0.18580 D91 0.19998 0.00000 0.00000 0.00002 0.00002 0.20000 D92 -2.93881 0.00000 0.00000 0.00003 0.00003 -2.93878 D93 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D94 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D95 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D96 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D98 -0.00291 -0.00000 0.00000 -0.00000 -0.00000 -0.00291 D99 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D100 3.13945 0.00000 0.00000 0.00000 0.00000 3.13945 D101 -3.12983 0.00000 0.00000 0.00000 0.00000 -3.12983 D102 0.02595 0.00000 0.00000 0.00000 0.00000 0.02596 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D104 -3.11844 -0.00000 0.00000 0.00000 0.00000 -3.11844 D105 3.13140 -0.00000 0.00000 -0.00000 -0.00000 3.13140 D106 -0.00692 -0.00000 0.00000 -0.00000 -0.00000 -0.00692 D107 -0.00746 -0.00000 0.00000 -0.00000 -0.00000 -0.00746 D108 3.13740 0.00000 0.00000 -0.00000 -0.00000 3.13740 D109 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13922 -0.00000 0.00000 -0.00000 -0.00000 -3.13922 D111 3.12324 0.00000 0.00000 -0.00000 -0.00000 3.12324 D112 -0.01164 0.00000 0.00000 -0.00000 -0.00000 -0.01164 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13818 D115 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00008 D117 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D118 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D119 3.13304 0.00000 0.00000 -0.00000 -0.00000 3.13304 D120 -0.00560 -0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.324327D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748936 -1.664408 2.622768 2 9 0 -3.555855 -0.969128 1.768340 3 9 0 -6.961814 -0.892980 -1.449283 4 8 0 -0.770956 0.251584 -1.224667 5 7 0 -2.109157 1.983784 0.749137 6 7 0 1.548944 -1.080083 0.259550 7 7 0 -1.832911 2.689714 -0.368502 8 7 0 -3.694796 3.487547 0.625647 9 7 0 8.590525 0.980017 -1.725799 10 6 0 -1.492861 -0.226088 -0.115077 11 6 0 -0.877930 -1.596633 0.293744 12 6 0 -1.355127 0.789129 1.047525 13 6 0 -2.971502 -0.419452 -0.464912 14 6 0 -0.803470 -2.546287 -0.903094 15 6 0 0.481907 -1.425991 0.908980 16 6 0 -3.932429 -0.776906 0.480847 17 6 0 -3.422348 -0.231632 -1.772447 18 6 0 2.645810 -0.977214 1.082635 19 6 0 -5.275404 -0.941792 0.182411 20 6 0 -4.759812 -0.387374 -2.124193 21 6 0 -3.227273 2.461619 1.316807 22 6 0 2.399120 -1.256210 2.404361 23 6 0 -5.667105 -0.739842 -1.134728 24 6 0 3.931033 -0.573826 0.499593 25 6 0 -2.812035 3.580255 -0.395623 26 6 0 5.129828 -0.655478 1.223752 27 6 0 3.964121 -0.089723 -0.816939 28 6 0 6.329465 -0.255674 0.656729 29 6 0 5.158983 0.311302 -1.394556 30 6 0 6.349578 0.232055 -0.658453 31 6 0 7.584876 0.644237 -1.247507 32 1 0 -1.542633 -2.019854 1.054487 33 1 0 -0.300449 1.052191 1.158487 34 1 0 -1.726036 0.385129 1.988277 35 1 0 -0.126066 -2.143103 -1.657136 36 1 0 -1.792349 -2.676709 -1.350649 37 1 0 -0.432895 -3.524761 -0.586511 38 1 0 -0.969628 1.204754 -1.298570 39 1 0 -2.689633 0.037784 -2.525142 40 1 0 -5.988801 -1.215291 0.951096 41 1 0 -5.101278 -0.239687 -3.142955 42 1 0 -3.649747 2.040221 2.217961 43 1 0 3.081133 -1.233109 3.242842 44 1 0 -2.880746 4.322622 -1.178487 45 1 0 5.131366 -1.047037 2.236272 46 1 0 3.035141 -0.032094 -1.374371 47 1 0 7.254502 -0.322877 1.220360 48 1 0 5.179375 0.688116 -2.412228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443499 0.000000 3 F 8.753991 4.686091 0.000000 4 O 4.558931 4.266602 6.299777 0.000000 5 N 4.998849 3.442586 6.054511 2.947405 0.000000 6 N 2.562469 5.324259 8.682632 3.059113 4.796736 7 N 5.879797 4.574031 6.348970 2.793786 1.350469 8 N 7.090690 4.602935 5.845320 4.737505 2.188791 9 N 9.348451 12.788382 15.667157 9.403142 11.027966 10 C 3.819714 2.890556 5.668712 1.407305 2.451575 11 C 2.841767 3.120814 6.367646 2.394352 3.813487 12 C 3.595597 2.907619 6.363841 2.406879 1.443882 13 C 4.992528 2.372979 4.137125 2.422791 2.827207 14 C 3.952135 4.147241 6.399761 2.816478 4.995620 15 C 1.750776 4.153401 7.826524 2.989377 4.285525 16 C 5.224046 1.355136 3.593891 3.736507 3.319293 17 C 6.226586 3.619240 3.615195 2.750171 3.604292 18 C 2.538183 6.239463 9.936002 4.302078 5.611456 19 C 6.539892 2.339395 2.347080 4.867655 4.348022 20 C 7.383140 4.115795 2.357955 4.138645 4.572132 21 C 5.877064 3.475900 5.731613 4.168553 1.341924 22 C 1.713894 5.995720 10.129639 5.049027 5.793262 23 C 7.492608 3.596909 1.341144 4.996328 4.860667 24 C 3.977811 7.603912 11.070414 5.075734 6.564109 25 C 7.021231 5.092435 6.191987 3.991662 2.086440 26 C 4.708227 8.708390 12.385852 6.452657 7.719706 27 C 4.964739 8.000442 10.973657 4.764839 6.605811 28 C 6.082118 9.973177 13.472177 7.362944 8.731212 29 C 6.284174 9.359050 12.180600 5.932673 7.760056 30 C 6.762409 10.268874 13.382237 7.143038 8.752146 31 C 8.187732 11.653934 14.629079 8.365084 9.987755 32 H 2.799488 2.380478 6.075049 3.308996 4.055034 33 H 3.259638 3.880119 7.413362 2.557688 2.075296 34 H 3.275464 2.287056 6.392476 3.354553 2.058627 35 H 4.394582 4.987540 6.952227 2.517427 5.172426 36 H 4.823995 3.969115 5.469440 3.103871 5.121490 37 H 3.893213 4.672201 7.092068 3.844777 5.910827 38 H 5.153877 4.562924 6.350550 0.976455 2.469518 39 H 6.420451 4.494241 4.502813 2.327717 3.852891 40 H 6.956528 2.578315 2.610069 5.840511 5.032544 41 H 8.336570 5.200119 2.599406 4.761603 5.389340 42 H 5.765116 3.044201 5.746489 4.830978 2.129330 43 H 2.451460 6.803930 11.090199 6.082889 6.595913 44 H 7.966722 6.094439 6.628043 4.585487 3.127499 45 H 4.442546 8.700163 12.643261 6.964332 7.988906 46 H 4.885520 7.361786 10.034233 3.819589 5.919193 47 H 6.788876 10.843511 14.476037 8.409289 9.655094 48 H 7.107344 9.824859 12.281514 6.083362 8.049576 6 7 8 9 10 6 N 0.000000 7 N 5.103211 0.000000 8 N 6.963769 2.256432 0.000000 9 N 7.600624 10.649570 12.757198 0.000000 10 C 3.181545 2.946483 4.380443 10.282207 0.000000 11 C 2.481472 4.441095 5.821837 10.018448 1.556813 12 C 3.542384 2.417774 3.596316 10.326846 1.549607 13 C 4.625549 3.312491 4.120330 11.714470 1.531715 14 C 3.005884 5.362950 6.863233 10.067710 2.545496 15 C 1.296140 4.891766 6.455074 8.858929 2.527482 16 C 5.494209 4.140872 4.273523 12.836683 2.570995 17 C 5.437152 3.609935 4.433664 12.073913 2.543585 18 C 1.375197 5.967504 7.768282 6.859861 4.373477 19 C 6.826185 5.034093 4.723751 14.127937 3.861135 20 C 6.779563 4.595396 4.869383 13.426093 3.838688 21 C 6.039346 2.199213 1.322424 12.292801 3.504604 22 C 2.313879 6.416321 7.924825 7.771257 4.749340 23 C 7.357386 5.200961 4.985955 14.373145 4.327579 24 C 2.447093 6.680369 8.640827 5.392371 5.469677 25 C 6.416084 1.323813 1.353091 11.770682 4.038214 26 C 3.732655 7.887035 9.767107 4.832300 6.770292 27 C 2.823601 6.444529 8.575368 4.834664 5.503623 28 C 4.867319 8.737895 10.700396 3.509382 7.860366 29 C 4.207660 7.456287 9.620767 3.511748 6.795064 30 C 5.060684 8.548526 10.636568 2.592396 7.874580 31 C 6.455772 9.677363 11.782365 1.163116 9.189406 32 H 3.327603 4.928406 5.928505 10.927493 2.141950 33 H 2.962252 2.713230 4.211468 9.347391 2.162824 34 H 3.982567 3.298021 3.918900 10.980878 2.202739 35 H 2.758505 5.284886 7.046357 9.259457 2.814431 36 H 4.038092 5.455708 6.747081 11.014375 2.760774 37 H 3.258827 6.373953 7.828269 10.149537 3.496716 38 H 3.740510 1.953303 4.042314 9.572332 1.929180 39 H 5.193232 3.523889 4.778984 11.347629 2.703757 40 H 7.570608 5.853360 5.242620 14.984721 4.725327 41 H 7.517230 5.192417 5.483870 13.818880 4.710509 42 H 6.371661 3.226844 2.152265 12.903547 3.902740 43 H 3.357239 7.251081 8.662997 7.742010 5.762910 44 H 7.132974 2.102480 2.148238 11.960878 4.873174 45 H 4.091732 8.321617 10.052746 5.636732 7.076947 46 H 2.444741 5.667270 7.853661 5.657752 4.703856 47 H 5.835230 9.704703 11.608623 3.487456 8.849244 48 H 4.841999 7.573333 9.788585 3.491752 7.115575 11 12 13 14 15 11 C 0.000000 12 C 2.547109 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529642 3.903106 3.068516 0.000000 15 C 1.502261 2.881084 3.850549 2.488145 0.000000 16 C 3.168111 3.068562 1.394853 3.851803 4.482295 17 C 3.550555 3.642472 1.395775 3.601656 4.884644 18 C 3.663709 4.373637 5.853220 4.278158 2.216762 19 C 4.447358 4.371851 2.449455 4.873492 5.823142 20 C 4.730512 4.799566 2.439733 4.669543 6.144467 21 C 4.799530 2.524810 3.397133 5.990151 5.388678 22 C 3.912754 4.485397 6.146256 4.781227 2.437355 23 C 5.070584 5.068840 2.795994 5.193442 6.515972 24 C 4.920836 5.486471 6.971304 5.317297 3.576346 25 C 5.569215 3.463472 4.003484 6.467331 6.133069 26 C 6.151735 6.646247 8.278819 6.580475 4.721859 27 C 5.191325 5.704648 6.952375 5.363959 4.109772 28 C 7.340059 7.765134 9.369786 7.652367 5.968854 29 C 6.552472 6.973214 8.216023 6.630098 5.495408 30 C 7.515826 7.910953 9.345825 7.677572 6.295675 31 C 8.889096 9.231026 10.638656 8.981226 7.706391 32 H 1.095297 2.815243 2.628978 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610694 34 H 2.741917 1.088946 2.866474 4.219520 3.052876 35 H 2.160986 4.174179 3.533960 1.090877 2.732916 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704278 4.012761 1.093144 2.734628 38 H 3.223606 2.413611 2.709341 3.775488 3.728411 39 H 3.728231 3.887078 2.129099 3.586931 4.898417 40 H 5.167063 5.049547 3.426737 5.665441 6.474274 41 H 5.611495 5.714213 3.426394 5.367358 6.999817 42 H 4.961078 2.863640 3.702407 6.235249 5.549651 43 H 4.950102 5.346893 7.144499 5.831240 3.498585 44 H 6.419993 4.446146 4.796321 7.181422 6.979363 45 H 6.339330 6.845379 8.564270 6.879363 4.850029 46 H 4.532384 5.080791 6.087439 4.612830 3.698059 47 H 8.283569 8.682865 10.364392 8.624588 6.868906 48 H 7.016644 7.394580 8.453137 6.966583 6.129117 16 17 18 19 20 16 C 0.000000 17 C 2.373783 0.000000 18 C 6.608744 6.747587 0.000000 19 C 1.385581 2.785609 7.972283 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418204 4.103065 6.809810 4.130969 4.722914 22 C 6.634617 7.237746 1.373191 7.995889 8.515456 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866106 7.703990 1.467808 9.219245 9.080187 25 C 4.583485 4.098610 7.262495 5.181816 4.745932 26 C 9.093468 9.071746 2.508740 10.461130 10.444405 27 C 8.031935 7.449367 2.476685 9.332393 8.826354 28 C 10.276628 10.049843 3.777742 11.634807 11.433414 29 C 9.346395 8.606789 3.756700 10.627018 9.970106 30 C 10.394021 9.846142 4.267507 11.714315 11.222773 31 C 11.732654 11.054487 5.696758 13.036371 12.418701 32 H 2.754107 3.837007 4.316357 3.981999 4.808247 33 H 4.122629 4.470439 3.578363 5.447832 5.721386 34 H 2.913905 4.171441 4.667890 4.197605 5.168459 35 H 4.574480 3.812151 4.068038 5.598461 4.977181 36 H 3.397583 2.968705 5.339139 4.182330 3.826913 37 H 4.575663 4.603040 4.330643 5.541919 5.561464 38 H 3.983904 2.881596 4.847939 5.033952 4.193092 39 H 3.353242 1.084438 6.520216 3.869965 2.151084 40 H 2.154525 3.869361 8.638893 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321698 4.597432 7.073041 3.959625 5.097035 43 H 7.551608 8.273533 2.218441 8.904090 9.539432 44 H 5.464853 4.624645 7.983969 5.941421 5.158421 45 H 9.236171 9.481600 2.741121 10.608029 10.829784 46 H 7.248697 6.472823 2.661148 8.503898 7.838989 47 H 11.220536 11.088748 4.656948 12.588047 12.471324 48 H 9.671667 8.674381 4.626699 10.894547 10.001353 21 22 23 24 25 21 C 0.000000 22 C 6.830910 0.000000 23 C 4.712978 8.823592 0.000000 24 C 7.818127 2.537824 9.737701 0.000000 25 C 2.087147 7.641167 5.230769 7.970367 0.000000 26 C 8.919983 3.035043 11.051847 1.402920 9.145326 27 C 7.923281 3.766523 9.658373 1.403105 7.717677 28 C 9.957442 4.416210 12.139252 2.424540 9.969394 29 C 9.072191 4.950325 10.880101 2.424688 8.673007 30 C 10.029391 5.215542 12.065326 2.799977 9.757800 31 C 11.259715 6.621172 13.324542 4.229256 10.837051 32 H 4.794833 4.235886 4.841731 5.688578 5.922450 33 H 3.252361 3.764119 6.105016 4.580776 3.887727 34 H 2.648849 4.459151 5.152742 5.927749 4.131731 35 H 6.298039 4.864041 5.739788 4.855322 6.446911 36 H 5.964624 5.803993 4.337258 6.372018 6.411039 37 H 6.875167 4.702334 5.954265 5.378801 7.495198 38 H 3.676530 5.578217 5.086707 5.514817 3.138914 39 H 4.574342 7.202070 3.376877 7.304539 4.135085 40 H 4.612965 8.512982 2.163377 9.950800 5.907855 41 H 5.540616 9.384135 2.145529 9.744867 5.232630 42 H 1.080805 6.891298 4.799897 8.200869 3.147107 43 H 7.560200 1.081076 9.794800 2.946591 8.434235 44 H 3.132076 8.475680 5.778776 8.555202 1.081067 45 H 9.111692 2.745392 11.316580 2.163512 9.562234 46 H 7.258022 4.022661 8.734267 2.146587 6.942368 47 H 10.845752 5.084064 13.141089 3.409975 10.917005 48 H 9.366042 5.891498 11.014409 3.410213 8.734631 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812629 6.127967 8.077158 7.506248 8.384047 33 H 5.692829 4.836614 6.776285 6.072260 6.942388 34 H 6.976406 6.361809 8.189918 7.671539 8.499656 35 H 6.175514 4.653164 7.112682 5.833078 6.969412 36 H 7.656988 6.333585 8.709469 7.566450 8.673581 37 H 6.515653 5.584473 7.613284 6.829160 7.753759 38 H 6.857546 5.123429 7.696285 6.194138 7.411253 39 H 8.699356 6.870710 9.568414 7.934343 9.231987 40 H 11.136051 10.171210 12.359094 11.493722 12.526813 41 H 11.131781 9.360251 12.045735 10.422737 11.726780 42 H 9.237759 8.468664 10.358246 9.676423 10.560763 43 H 2.933859 4.309155 4.265562 5.311132 5.296181 44 H 9.732499 8.151792 10.447814 8.987470 10.109503 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254307 3.315313 0.000000 34 H 9.860554 2.586415 1.779276 0.000000 35 H 8.209488 3.061821 4.262399 4.716026 0.000000 36 H 9.948451 2.505692 4.735633 4.530748 1.776280 37 H 9.061022 2.487797 4.900107 4.856850 1.774644 38 H 8.573000 4.032779 2.551118 3.470923 3.471067 39 H 10.371387 4.285233 4.506255 4.628188 3.475856 40 H 13.875749 4.519559 6.127139 4.669931 6.483469 41 H 12.857393 5.783724 6.574139 6.173508 5.530225 42 H 11.839553 4.719938 3.649176 2.548087 6.703201 43 H 6.631091 5.175624 4.582819 5.225084 5.926550 44 H 11.093446 6.855926 4.776515 5.183204 7.044357 45 H 4.584413 6.847280 5.922246 7.009748 6.633293 46 H 4.601479 5.550365 4.326338 5.843825 3.811764 47 H 2.671110 8.960850 7.679318 9.041074 8.128098 48 H 2.673002 8.033467 6.550650 8.193958 6.060830 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968039 4.812839 0.000000 39 H 3.090797 4.641431 2.413444 0.000000 40 H 5.004395 6.210151 6.009135 4.953679 0.000000 41 H 4.483352 6.254672 4.749599 2.504938 4.301251 42 H 6.199543 7.013004 4.499670 5.237232 4.204103 43 H 6.850910 5.680141 6.555628 8.257514 9.355005 44 H 7.085540 8.241591 3.658947 4.495535 6.698030 45 H 7.966157 6.713286 7.401878 9.220408 11.195449 46 H 5.504472 4.984648 4.192101 5.839708 9.393576 47 H 9.695160 8.521321 8.735844 10.632247 13.276067 48 H 7.813701 7.251148 6.270357 7.896642 11.817912 41 42 43 44 45 41 H 0.000000 42 H 6.003694 0.000000 43 H 10.426751 7.554457 0.000000 44 H 5.441007 4.163721 9.271370 0.000000 45 H 11.588567 9.308031 2.291562 10.231704 0.000000 46 H 8.329003 7.866833 4.771080 7.348445 4.296628 47 H 13.103844 11.201879 4.726093 11.404314 2.462558 48 H 10.348265 10.060826 6.330366 8.927334 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303947 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864652 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3645054856 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3101616346 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= 0.000001 -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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2047. Iteration 1 A*A^-1 deviation from orthogonality is 3.89D-15 for 1350 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 809 242. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000107 0.000000226 -0.000000484 2 9 0.000000326 -0.000000279 0.000000192 3 9 -0.000000205 0.000000915 0.000000908 4 8 0.000000147 0.000000536 0.000000305 5 7 0.000000333 -0.000000048 0.000000959 6 7 -0.000000139 0.000000435 -0.000000600 7 7 -0.000000283 -0.000000281 0.000000548 8 7 -0.000000364 -0.000000752 0.000001153 9 7 -0.000000116 -0.000000114 -0.000001131 10 6 -0.000000016 0.000000210 0.000000041 11 6 -0.000000052 -0.000000129 -0.000000210 12 6 0.000000229 -0.000000363 0.000000521 13 6 -0.000000277 0.000000256 0.000000647 14 6 -0.000000331 0.000000279 -0.000000681 15 6 0.000000052 -0.000001191 -0.000000552 16 6 -0.000000007 0.000000190 0.000000368 17 6 -0.000000363 0.000000743 0.000000473 18 6 0.000000149 -0.000000212 -0.000000592 19 6 0.000000093 0.000000307 0.000000646 20 6 -0.000000280 0.000000962 0.000000668 21 6 0.000000579 0.000000233 0.000001608 22 6 0.000000448 -0.000001636 -0.000000826 23 6 -0.000000431 0.000000647 0.000000725 24 6 0.000000013 -0.000000306 -0.000000776 25 6 0.000001083 0.000001110 0.000002129 26 6 0.000000086 -0.000000783 -0.000000961 27 6 -0.000000089 -0.000000087 -0.000000592 28 6 0.000000232 -0.000000569 -0.000001124 29 6 -0.000000178 0.000000019 -0.000000795 30 6 -0.000000085 -0.000000280 -0.000000933 31 6 -0.000000243 -0.000000233 -0.000000967 32 1 -0.000000014 -0.000000107 -0.000000310 33 1 0.000000330 -0.000000387 0.000000353 34 1 0.000000427 -0.000000469 0.000000396 35 1 -0.000000430 0.000000449 -0.000000581 36 1 -0.000000396 0.000000485 -0.000000496 37 1 -0.000000336 0.000000172 -0.000000899 38 1 -0.000000106 0.000000411 0.000000598 39 1 -0.000000459 0.000000883 0.000000447 40 1 0.000000052 0.000000144 0.000000591 41 1 -0.000000526 0.000001253 0.000000761 42 1 0.000000576 -0.000000407 0.000001164 43 1 0.000000440 -0.000001295 -0.000000871 44 1 0.000000115 0.000000523 0.000001670 45 1 0.000000296 -0.000001029 -0.000001143 46 1 -0.000000252 0.000000157 -0.000000479 47 1 0.000000174 -0.000000877 -0.000001278 48 1 -0.000000308 0.000000288 -0.000000589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002129 RMS 0.000000633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000654 RMS 0.000000125 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= 1.41D-11 DEPred=-3.32D-11 R=-4.24D-01 Trust test=-4.24D-01 RLast= 7.83D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-4.31735043D-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= 2.19664427D-03 Quartic linear search produced a step of -0.59384. Iteration 1 RMS(Cart)= 0.00001005 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 -0.00000 0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 -0.00000 0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 -0.00000 -0.00000 0.00000 -0.00000 2.53439 R5 2.65942 0.00000 -0.00000 0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 -0.00000 0.00000 -0.00000 1.84523 R7 2.55202 0.00000 -0.00000 0.00000 0.00000 2.55202 R8 2.72854 -0.00000 -0.00000 0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 -0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 -0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 -0.00000 0.00000 2.59875 R12 2.50164 -0.00000 -0.00000 0.00000 -0.00000 2.50164 R13 2.49902 -0.00000 -0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 -0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 -0.00000 0.00000 2.19797 R16 2.94195 -0.00000 -0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 -0.00000 -0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 -0.00000 -0.00000 0.00000 -0.00000 2.83886 R21 2.06981 -0.00000 -0.00000 0.00000 -0.00000 2.06981 R22 2.06479 0.00000 0.00000 -0.00000 0.00000 2.06479 R23 2.05781 -0.00000 -0.00000 0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 -0.00000 0.00000 -0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 -0.00000 -0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 -0.00000 0.00000 2.06574 R29 2.61837 -0.00000 -0.00000 0.00000 -0.00000 2.61837 R30 2.62991 0.00000 -0.00000 0.00000 -0.00000 2.62991 R31 2.04929 -0.00000 -0.00000 -0.00000 -0.00000 2.04929 R32 2.59495 0.00000 0.00000 -0.00000 0.00000 2.59496 R33 2.77375 0.00000 0.00000 -0.00000 0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 0.00000 2.62466 R35 2.04808 -0.00000 -0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 0.00000 0.00000 -0.00000 0.00000 2.62288 R37 2.04953 0.00000 0.00000 -0.00000 0.00000 2.04953 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 -0.00000 -0.00000 0.00000 -0.00000 2.04294 R40 2.65114 0.00000 0.00000 -0.00000 0.00000 2.65114 R41 2.65148 -0.00000 -0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 0.00000 -0.00000 0.00000 2.61881 R44 2.05148 -0.00000 -0.00000 0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 -0.00000 0.00000 2.61995 R46 2.05021 0.00000 0.00000 -0.00000 0.00000 2.05021 R47 2.65100 -0.00000 -0.00000 0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 -0.00000 0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 -0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 -0.00000 0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 -0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 -0.00000 0.00000 1.56047 A2 1.86151 -0.00000 -0.00000 0.00000 -0.00000 1.86151 A3 2.09060 0.00000 -0.00000 -0.00000 -0.00000 2.09060 A4 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 -0.00000 -0.00000 0.00000 -0.00000 2.26832 A6 1.95702 -0.00000 0.00000 -0.00000 0.00000 1.95702 A7 1.78985 -0.00000 0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 0.00000 -0.00000 0.00000 0.00000 1.78952 A9 1.87889 0.00000 0.00000 -0.00000 0.00000 1.87889 A10 1.90030 -0.00000 -0.00000 0.00000 -0.00000 1.90030 A11 1.93689 0.00000 0.00000 0.00000 0.00000 1.93689 A12 1.92264 -0.00000 -0.00000 -0.00000 -0.00000 1.92264 A13 1.90726 -0.00000 -0.00000 0.00000 -0.00000 1.90726 A14 1.91757 0.00000 0.00000 -0.00000 0.00000 1.91757 A15 1.93940 0.00000 0.00000 -0.00000 0.00000 1.93940 A16 1.94453 -0.00000 -0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 -0.00000 -0.00000 0.00000 -0.00000 1.85756 A18 1.92505 0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 -0.00000 0.00000 -0.00000 0.00000 1.91038 A20 1.88470 0.00000 0.00000 -0.00000 0.00000 1.88470 A21 1.91835 -0.00000 -0.00000 0.00000 -0.00000 1.91835 A22 1.90272 0.00000 0.00000 -0.00000 0.00000 1.90272 A23 1.88349 0.00000 0.00000 0.00000 0.00000 1.88349 A24 1.89623 0.00000 -0.00000 0.00000 -0.00000 1.89623 A25 1.95500 0.00000 0.00000 -0.00000 0.00000 1.95500 A26 1.90749 -0.00000 -0.00000 0.00000 -0.00000 1.90749 A27 2.14424 -0.00000 -0.00000 -0.00000 -0.00000 2.14424 A28 2.10457 0.00000 0.00000 0.00000 0.00000 2.10457 A29 2.03435 -0.00000 -0.00000 0.00000 -0.00000 2.03435 A30 1.91942 0.00000 0.00000 -0.00000 0.00000 1.91942 A31 1.92874 0.00000 0.00000 -0.00000 0.00000 1.92874 A32 1.92369 -0.00000 -0.00000 0.00000 -0.00000 1.92369 A33 1.89949 -0.00000 -0.00000 0.00000 -0.00000 1.89949 A34 1.89705 0.00000 -0.00000 0.00000 -0.00000 1.89705 A35 1.89485 -0.00000 -0.00000 0.00000 -0.00000 1.89485 A36 1.98367 0.00000 -0.00000 0.00000 -0.00000 1.98367 A37 2.12173 -0.00000 -0.00000 -0.00000 -0.00000 2.12173 A38 2.17768 0.00000 0.00000 -0.00000 0.00000 2.17768 A39 2.08186 -0.00000 -0.00000 0.00000 -0.00000 2.08186 A40 2.04553 0.00000 0.00000 0.00000 0.00000 2.04553 A41 2.15577 0.00000 0.00000 -0.00000 0.00000 2.15577 A42 2.13192 -0.00000 0.00000 -0.00000 0.00000 2.13192 A43 2.05488 0.00000 0.00000 -0.00000 0.00000 2.05488 A44 2.09637 -0.00000 -0.00000 0.00000 -0.00000 2.09637 A45 2.00160 -0.00000 -0.00000 0.00000 -0.00000 2.00160 A46 2.07282 -0.00000 -0.00000 0.00000 -0.00000 2.07282 A47 2.20865 0.00000 0.00000 -0.00000 0.00000 2.20865 A48 2.04913 0.00000 0.00000 -0.00000 0.00000 2.04913 A49 2.11211 0.00000 0.00000 -0.00000 0.00000 2.11211 A50 2.12194 -0.00000 -0.00000 0.00000 -0.00000 2.12194 A51 2.06741 0.00000 0.00000 -0.00000 0.00000 2.06741 A52 2.12322 -0.00000 -0.00000 0.00000 -0.00000 2.12322 A53 2.09256 -0.00000 -0.00000 0.00000 -0.00000 2.09256 A54 1.92807 -0.00000 0.00000 -0.00000 -0.00000 1.92807 A55 2.14073 -0.00000 -0.00000 0.00000 -0.00000 2.14073 A56 2.21437 0.00000 0.00000 -0.00000 0.00000 2.21437 A57 1.92199 0.00000 0.00000 -0.00000 0.00000 1.92199 A58 2.11025 -0.00000 -0.00000 0.00000 -0.00000 2.11025 A59 2.25088 0.00000 0.00000 -0.00000 0.00000 2.25088 A60 2.06926 0.00000 0.00000 -0.00000 0.00000 2.06926 A61 2.08615 0.00000 0.00000 -0.00000 0.00000 2.08615 A62 2.12777 -0.00000 -0.00000 0.00000 -0.00000 2.12777 A63 2.12607 0.00000 0.00000 -0.00000 0.00000 2.12607 A64 2.08080 -0.00000 -0.00000 0.00000 -0.00000 2.08080 A65 2.07631 -0.00000 -0.00000 0.00000 -0.00000 2.07631 A66 2.00532 0.00000 0.00000 0.00000 0.00000 2.00532 A67 2.12209 -0.00000 -0.00000 0.00000 -0.00000 2.12209 A68 2.15574 0.00000 0.00000 -0.00000 0.00000 2.15574 A69 2.10797 -0.00000 0.00000 -0.00000 0.00000 2.10797 A70 2.09860 -0.00000 0.00000 -0.00000 0.00000 2.09860 A71 2.07653 0.00000 -0.00000 0.00000 -0.00000 2.07653 A72 2.10719 0.00000 0.00000 -0.00000 0.00000 2.10719 A73 2.07171 -0.00000 -0.00000 0.00000 -0.00000 2.07171 A74 2.10427 0.00000 0.00000 -0.00000 0.00000 2.10427 A75 2.09013 -0.00000 0.00000 -0.00000 -0.00000 2.09013 A76 2.10304 0.00000 0.00000 -0.00000 0.00000 2.10304 A77 2.08999 -0.00000 -0.00000 0.00000 -0.00000 2.08999 A78 2.09068 -0.00000 -0.00000 0.00000 -0.00000 2.09068 A79 2.10278 0.00000 0.00000 -0.00000 0.00000 2.10278 A80 2.08972 -0.00000 -0.00000 0.00000 -0.00000 2.08972 A81 2.09405 0.00000 -0.00000 0.00000 -0.00000 2.09405 A82 2.09328 -0.00000 -0.00000 0.00000 -0.00000 2.09328 A83 2.09586 0.00000 0.00000 -0.00000 0.00000 2.09586 A84 3.14073 -0.00000 -0.00000 0.00000 -0.00000 3.14073 A85 3.14091 0.00000 0.00000 -0.00000 0.00000 3.14091 D1 0.00527 -0.00000 -0.00001 -0.00000 -0.00001 0.00526 D2 -3.12106 -0.00000 -0.00001 0.00000 -0.00000 -3.12107 D3 -0.00479 0.00000 0.00001 0.00000 0.00001 -0.00478 D4 3.12493 0.00000 0.00001 -0.00000 0.00001 3.12494 D5 -2.84355 0.00000 -0.00000 0.00000 0.00000 -2.84355 D6 -0.75946 -0.00000 -0.00000 0.00000 -0.00000 -0.75946 D7 1.35325 0.00000 -0.00000 0.00000 -0.00000 1.35325 D8 3.00371 0.00000 -0.00000 0.00000 -0.00000 3.00371 D9 0.01494 0.00000 0.00000 0.00000 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D118 -3.14053 0.00000 0.00000 -0.00000 0.00000 -3.14053 D119 3.13304 -0.00000 0.00000 -0.00000 0.00000 3.13304 D120 -0.00560 0.00000 0.00000 -0.00000 0.00000 -0.00560 D121 0.00336 0.00000 -0.00000 0.00000 -0.00000 0.00336 D122 -3.14118 -0.00000 -0.00000 0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.410729D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664389 2.622770 2 9 0 -3.555854 -0.969133 1.768336 3 9 0 -6.961811 -0.892986 -1.449288 4 8 0 -0.770954 0.251594 -1.224663 5 7 0 -2.109163 1.983783 0.749144 6 7 0 1.548944 -1.080075 0.259550 7 7 0 -1.832919 2.689718 -0.368493 8 7 0 -3.694813 3.487535 0.625651 9 7 0 8.590532 0.979993 -1.725807 10 6 0 -1.492861 -0.226083 -0.115076 11 6 0 -0.877928 -1.596628 0.293743 12 6 0 -1.355130 0.789131 1.047529 13 6 0 -2.971501 -0.419449 -0.464913 14 6 0 -0.803467 -2.546280 -0.903095 15 6 0 0.481907 -1.425984 0.908979 16 6 0 -3.932428 -0.776908 0.480844 17 6 0 -3.422347 -0.231626 -1.772448 18 6 0 2.645810 -0.977207 1.082636 19 6 0 -5.275403 -0.941796 0.182406 20 6 0 -4.759810 -0.387371 -2.124196 21 6 0 -3.227285 2.461610 1.316811 22 6 0 2.399120 -1.256204 2.404361 23 6 0 -5.667103 -0.739845 -1.134732 24 6 0 3.931035 -0.573823 0.499593 25 6 0 -2.812045 3.580255 -0.395612 26 6 0 5.129829 -0.655468 1.223756 27 6 0 3.964126 -0.089733 -0.816943 28 6 0 6.329467 -0.255670 0.656730 29 6 0 5.158989 0.311285 -1.394563 30 6 0 6.349583 0.232044 -0.658457 31 6 0 7.584883 0.644219 -1.247513 32 1 0 -1.542632 -2.019849 1.054485 33 1 0 -0.300452 1.052195 1.158491 34 1 0 -1.726037 0.385127 1.988281 35 1 0 -0.126063 -2.143095 -1.657137 36 1 0 -1.792346 -2.676704 -1.350651 37 1 0 -0.432891 -3.524755 -0.586513 38 1 0 -0.969627 1.204763 -1.298563 39 1 0 -2.689632 0.037793 -2.525142 40 1 0 -5.988799 -1.215300 0.951090 41 1 0 -5.101276 -0.239682 -3.142957 42 1 0 -3.649760 2.040206 2.217961 43 1 0 3.081134 -1.233107 3.242842 44 1 0 -2.880759 4.322624 -1.178475 45 1 0 5.131364 -1.047017 2.236280 46 1 0 3.035147 -0.032110 -1.374378 47 1 0 7.254502 -0.322867 1.220364 48 1 0 5.179383 0.688088 -2.412239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443493 0.000000 3 F 8.753987 4.686091 0.000000 4 O 4.558924 4.266601 6.299780 0.000000 5 N 4.998835 3.442583 6.054510 2.947405 0.000000 6 N 2.562469 5.324257 8.682631 3.059111 4.796736 7 N 5.879784 4.574028 6.348970 2.793786 1.350469 8 N 7.090676 4.602926 5.845306 4.737502 2.188791 9 N 9.348452 12.788386 15.667160 9.403145 11.027985 10 C 3.819708 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367645 2.394352 3.813486 12 C 3.595584 2.907617 6.363842 2.406878 1.443882 13 C 4.992524 2.372978 4.137125 2.422793 2.827205 14 C 3.952139 4.147237 6.399759 2.816481 4.995620 15 C 1.750776 4.153399 7.826523 2.989374 4.285523 16 C 5.224041 1.355136 3.593891 3.736507 3.319291 17 C 6.226583 3.619240 3.615195 2.750174 3.604292 18 C 2.538183 6.239462 9.936001 4.302076 5.611457 19 C 6.539888 2.339395 2.347080 4.867657 4.348020 20 C 7.383137 4.115795 2.357955 4.138648 4.572131 21 C 5.877050 3.475893 5.731605 4.168551 1.341924 22 C 1.713894 5.995719 10.129638 5.049024 5.793262 23 C 7.492605 3.596909 1.341143 4.996331 4.860666 24 C 3.977812 7.603912 11.070415 5.075733 6.564116 25 C 7.021217 5.092431 6.191984 3.991661 2.086440 26 C 4.708228 8.708389 12.385852 6.452655 7.719709 27 C 4.964739 8.000445 10.973658 4.764843 6.605827 28 C 6.082118 9.973178 13.472177 7.362944 8.731219 29 C 6.284174 9.359054 12.180602 5.932677 7.760076 30 C 6.762409 10.268876 13.382238 7.143039 8.752160 31 C 8.187733 11.653938 14.629081 8.365087 9.987772 32 H 2.799489 2.380473 6.075048 3.308996 4.055030 33 H 3.259625 3.880118 7.413362 2.557685 2.075297 34 H 3.275450 2.287056 6.392479 3.354552 2.058628 35 H 4.394585 4.987537 6.952225 2.517431 5.172427 36 H 4.823998 3.969111 5.469438 3.103876 5.121490 37 H 3.893220 4.672196 7.092065 3.844780 5.910826 38 H 5.153866 4.562923 6.350554 0.976455 2.469518 39 H 6.420448 4.494241 4.502813 2.327721 3.852892 40 H 6.956524 2.578315 2.610068 5.840512 5.032543 41 H 8.336567 5.200119 2.599406 4.761606 5.389341 42 H 5.765101 3.044191 5.746479 4.830974 2.129330 43 H 2.451460 6.803929 11.090199 6.082887 6.595915 44 H 7.966709 6.094435 6.628040 4.585487 3.127499 45 H 4.442547 8.700161 12.643260 6.964329 7.988902 46 H 4.885519 7.361790 10.034236 3.819595 5.919214 47 H 6.788877 10.843511 14.476037 8.409287 9.655098 48 H 7.107344 9.824864 12.281517 6.083369 8.049601 6 7 8 9 10 6 N 0.000000 7 N 5.103212 0.000000 8 N 6.963769 2.256432 0.000000 9 N 7.600624 10.649591 12.757227 0.000000 10 C 3.181545 2.946482 4.380437 10.282212 0.000000 11 C 2.481472 4.441094 5.821831 10.018448 1.556813 12 C 3.542384 2.417774 3.596316 10.326859 1.549607 13 C 4.625548 3.312489 4.120320 11.714474 1.531716 14 C 3.005884 5.362951 6.863227 10.067705 2.545497 15 C 1.296140 4.891764 6.455071 8.858929 2.527481 16 C 5.494208 4.140870 4.273512 12.836687 2.570995 17 C 5.437152 3.609934 4.433653 12.073917 2.543586 18 C 1.375197 5.967506 7.768286 6.859862 4.373477 19 C 6.826184 5.034092 4.723738 14.127940 3.861135 20 C 6.779562 4.595396 4.869371 13.426096 3.838689 21 C 6.039346 2.199213 1.322424 12.292824 3.504600 22 C 2.313879 6.416321 7.924828 7.771258 4.749340 23 C 7.357385 5.200961 4.985942 14.373148 4.327580 24 C 2.447093 6.680376 8.640838 5.392371 5.469679 25 C 6.416085 1.323813 1.353091 11.770707 4.038212 26 C 3.732656 7.887039 9.767114 4.832300 6.770293 27 C 2.823600 6.444547 8.575388 4.834664 5.503628 28 C 4.867319 8.737903 10.700409 3.509382 7.860368 29 C 4.207659 7.456309 9.620793 3.511749 6.795069 30 C 5.060684 8.548542 10.636590 2.592396 7.874583 31 C 6.455771 9.677382 11.782391 1.163117 9.189411 32 H 3.327603 4.928403 5.928496 10.927492 2.141950 33 H 2.962252 2.713229 4.211471 9.347405 2.162824 34 H 3.982565 3.298021 3.918900 10.980888 2.202739 35 H 2.758505 5.284888 7.046354 9.259451 2.814431 36 H 4.038092 5.455709 6.747073 11.014369 2.760775 37 H 3.258826 6.373953 7.828262 10.149527 3.496716 38 H 3.740508 1.953303 4.042312 9.572341 1.929180 39 H 5.193233 3.523890 4.778975 11.347633 2.703758 40 H 7.570606 5.853358 5.242608 14.984725 4.725327 41 H 7.517230 5.192417 5.483858 13.818883 4.710510 42 H 6.371660 3.226844 2.152265 12.903569 3.902735 43 H 3.357239 7.251083 8.663002 7.742012 5.762911 44 H 7.132975 2.102480 2.148238 11.960906 4.873173 45 H 4.091734 8.321614 10.052745 5.636731 7.076946 46 H 2.444739 5.667293 7.853686 5.657752 4.703862 47 H 5.835231 9.704708 11.608633 3.487455 8.849245 48 H 4.841997 7.573361 9.788618 3.491753 7.115582 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482293 17 C 3.550555 3.642472 1.395775 3.601657 4.884644 18 C 3.663710 4.373637 5.853221 4.278158 2.216762 19 C 4.447357 4.371851 2.449456 4.873489 5.823140 20 C 4.730511 4.799567 2.439733 4.669543 6.144467 21 C 4.799525 2.524810 3.397127 5.990146 5.388676 22 C 3.912754 4.485396 6.146256 4.781227 2.437355 23 C 5.070583 5.068841 2.795994 5.193441 6.515971 24 C 4.920836 5.486475 6.971305 5.317295 3.576347 25 C 5.569213 3.463472 4.003481 6.467330 6.133067 26 C 6.151735 6.646248 8.278820 6.580476 4.721859 27 C 5.191324 5.704660 6.952378 5.363953 4.109772 28 C 7.340060 7.765138 9.369788 7.652366 5.968854 29 C 6.552471 6.973227 8.216027 6.630091 5.495408 30 C 7.515826 7.910962 9.345828 7.677568 6.295675 31 C 8.889096 9.231037 10.638660 8.981220 7.706391 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741915 1.088946 2.866476 4.219519 3.052873 35 H 2.160986 4.174180 3.533960 1.090877 2.732916 36 H 2.169506 4.237268 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709342 3.775491 3.728408 39 H 3.728232 3.887079 2.129099 3.586934 4.898418 40 H 5.167061 5.049547 3.426738 5.665437 6.474272 41 H 5.611495 5.714214 3.426394 5.367359 6.999817 42 H 4.961071 2.863639 3.702398 6.235241 5.549647 43 H 4.950102 5.346894 7.144500 5.831239 3.498585 44 H 6.419992 4.446146 4.796317 7.181422 6.979361 45 H 6.339331 6.845376 8.564269 6.879367 4.850030 46 H 4.532383 5.080807 6.087444 4.612821 3.698059 47 H 8.283569 8.682867 10.364393 8.624588 6.868906 48 H 7.016643 7.394597 8.453143 6.966573 6.129116 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418196 4.103059 6.809813 4.130961 4.722907 22 C 6.634617 7.237747 1.373191 7.995888 8.515456 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866107 7.703992 1.467808 9.219246 9.080188 25 C 4.583481 4.098608 7.262497 5.181813 4.745929 26 C 9.093468 9.071747 2.508740 10.461130 10.444406 27 C 8.031938 7.449370 2.476685 9.332395 8.826356 28 C 10.276630 10.049844 3.777743 11.634808 11.433415 29 C 9.346399 8.606793 3.756700 10.627021 9.970109 30 C 10.394024 9.846145 4.267507 11.714317 11.222775 31 C 11.732658 11.054491 5.696758 13.036374 12.418703 32 H 2.754104 3.837007 4.316358 3.981997 4.808246 33 H 4.122629 4.470439 3.578364 5.447832 5.721386 34 H 2.913906 4.171443 4.667890 4.197607 5.168462 35 H 4.574478 3.812151 4.068038 5.598459 4.977181 36 H 3.397580 2.968707 5.339139 4.182326 3.826913 37 H 4.575661 4.603041 4.330642 5.541916 5.561464 38 H 3.983905 2.881600 4.847937 5.033954 4.193095 39 H 3.353242 1.084438 6.520217 3.869965 2.151084 40 H 2.154526 3.869361 8.638893 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321687 4.597424 7.073044 3.959613 5.097026 43 H 7.551609 8.273534 2.218441 8.904091 9.539432 44 H 5.464849 4.624642 7.983971 5.941417 5.158418 45 H 9.236170 9.481600 2.741121 10.608028 10.829784 46 H 7.248701 6.472827 2.661148 8.503901 7.838992 47 H 11.220537 11.088749 4.656949 12.588048 12.471325 48 H 9.671672 8.674386 4.626699 10.894551 10.001357 21 22 23 24 25 21 C 0.000000 22 C 6.830911 0.000000 23 C 4.712970 8.823591 0.000000 24 C 7.818135 2.537824 9.737701 0.000000 25 C 2.087147 7.641167 5.230767 7.970375 0.000000 26 C 8.919988 3.035043 11.051847 1.402920 9.145330 27 C 7.923299 3.766524 9.658376 1.403105 7.717696 28 C 9.957451 4.416210 12.139253 2.424540 9.969403 29 C 9.072213 4.950326 10.880104 2.424688 8.673031 30 C 10.029409 5.215543 12.065328 2.799978 9.757819 31 C 11.259735 6.621173 13.324544 4.229256 10.837073 32 H 4.794826 4.235886 4.841730 5.688578 5.922446 33 H 3.252363 3.764119 6.105016 4.580782 3.887727 34 H 2.648849 4.459149 5.152744 5.927751 4.131731 35 H 6.298036 4.864041 5.739786 4.855321 6.446913 36 H 5.964619 5.803992 4.337256 6.372016 6.411039 37 H 6.875161 4.702333 5.954263 5.378798 7.495197 38 H 3.676529 5.578213 5.086711 5.514818 3.138915 39 H 4.574337 7.202071 3.376877 7.304541 4.135084 40 H 4.612957 8.512981 2.163377 9.950801 5.907852 41 H 5.540610 9.384135 2.145529 9.744868 5.232629 42 H 1.080805 6.891299 4.799886 8.200877 3.147107 43 H 7.560204 1.081076 9.794800 2.946592 8.434237 44 H 3.132076 8.475680 5.778773 8.555211 1.081067 45 H 9.111691 2.745391 11.316580 2.163512 9.562230 46 H 7.258043 4.022662 8.734270 2.146586 6.942393 47 H 10.845759 5.084064 13.141090 3.409975 10.917011 48 H 9.366070 5.891500 11.014413 3.410213 8.734663 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812629 6.127967 8.077158 7.506247 8.384047 33 H 5.692831 4.836628 6.776290 6.072276 6.942399 34 H 6.976405 6.361818 8.189920 7.671549 8.499663 35 H 6.175514 4.653157 7.112681 5.833070 6.969407 36 H 7.656988 6.333580 8.709468 7.566444 8.673577 37 H 6.515652 5.584463 7.613281 6.829148 7.753751 38 H 6.857544 5.123437 7.696286 6.194147 7.411258 39 H 8.699357 6.870714 9.568416 7.934347 9.231991 40 H 11.136051 10.171212 12.359094 11.493726 12.526815 41 H 11.131781 9.360253 12.045736 10.422739 11.726782 42 H 9.237764 8.468680 10.358256 9.676443 10.560780 43 H 2.933859 4.309157 4.265563 5.311135 5.296183 44 H 9.732503 8.151813 10.447824 8.987496 10.109523 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254320 3.315311 0.000000 34 H 9.860563 2.586411 1.779276 0.000000 35 H 8.209482 3.061822 4.262400 4.716025 0.000000 36 H 9.948446 2.505692 4.735634 4.530747 1.776280 37 H 9.061013 2.487798 4.900107 4.856847 1.774644 38 H 8.573007 4.032778 2.551114 3.470922 3.471071 39 H 10.371391 4.285234 4.506256 4.628190 3.475859 40 H 13.875752 4.519556 6.127139 4.669932 6.483466 41 H 12.857395 5.783724 6.574139 6.173510 5.530225 42 H 11.839573 4.719927 3.649178 2.548087 6.703196 43 H 6.631093 5.175624 4.582821 5.225083 5.926549 44 H 11.093470 6.855921 4.776515 5.183204 7.044359 45 H 4.584413 6.847282 5.922242 7.009742 6.633297 46 H 4.601479 5.550364 4.326357 5.843837 3.811753 47 H 2.671109 8.960850 7.679321 9.041075 8.128099 48 H 2.673002 8.033466 6.550670 8.193972 6.060820 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812841 0.000000 39 H 3.090800 4.641435 2.413448 0.000000 40 H 5.004391 6.210146 6.009137 4.953679 0.000000 41 H 4.483353 6.254673 4.749604 2.504938 4.301250 42 H 6.199534 7.012995 4.499669 5.237226 4.204091 43 H 6.850909 5.680139 6.555626 8.257516 9.355005 44 H 7.085540 8.241591 3.658948 4.495533 6.698026 45 H 7.966161 6.713291 7.401873 9.220409 11.195448 46 H 5.504464 4.984635 4.192114 5.839712 9.393579 47 H 9.695160 8.521320 8.735843 10.632248 13.276067 48 H 7.813693 7.251133 6.270371 7.896647 11.817917 41 42 43 44 45 41 H 0.000000 42 H 6.003685 0.000000 43 H 10.426752 7.554461 0.000000 44 H 5.441004 4.163721 9.271372 0.000000 45 H 11.588568 9.308030 2.291559 10.231701 0.000000 46 H 8.329005 7.866853 4.771082 7.348471 4.296628 47 H 13.103845 11.201886 4.726093 11.404321 2.462558 48 H 10.348268 10.060852 6.330369 8.927369 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864659 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3648923417 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3105484356 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. 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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 562. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2422 764. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 562. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2989 209. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 2 cycles NFock= 2 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 0.000000409 -0.000000873 -0.000000678 2 9 0.000000221 -0.000000253 0.000000231 3 9 -0.000000250 0.000000909 0.000000887 4 8 -0.000000190 0.000000417 0.000000177 5 7 0.000000265 -0.000000041 0.000000831 6 7 0.000000024 -0.000000192 -0.000000656 7 7 0.000000091 0.000000196 0.000001252 8 7 0.000000261 0.000000210 0.000001675 9 7 -0.000000132 -0.000000106 -0.000001124 10 6 0.000000033 0.000000167 0.000000263 11 6 -0.000000051 -0.000000037 -0.000000290 12 6 0.000000224 -0.000000161 0.000000518 13 6 -0.000000098 0.000000290 0.000000450 14 6 -0.000000316 0.000000297 -0.000000579 15 6 -0.000000134 -0.000000300 -0.000000331 16 6 -0.000000041 0.000000105 0.000000486 17 6 -0.000000286 0.000000754 0.000000468 18 6 0.000000247 -0.000000548 -0.000000536 19 6 0.000000040 0.000000328 0.000000566 20 6 -0.000000410 0.000000930 0.000000664 21 6 0.000000531 -0.000000323 0.000001259 22 6 0.000000241 -0.000000822 -0.000000745 23 6 -0.000000257 0.000000694 0.000000798 24 6 0.000000021 -0.000000432 -0.000000833 25 6 0.000000285 0.000000227 0.000001366 26 6 0.000000170 -0.000000730 -0.000001001 27 6 -0.000000085 -0.000000056 -0.000000644 28 6 0.000000125 -0.000000632 -0.000001109 29 6 -0.000000178 0.000000018 -0.000000715 30 6 -0.000000040 -0.000000259 -0.000000974 31 6 -0.000000298 -0.000000243 -0.000000947 32 1 0.000000052 -0.000000204 -0.000000336 33 1 0.000000230 -0.000000353 0.000000361 34 1 0.000000378 -0.000000445 0.000000358 35 1 -0.000000395 0.000000481 -0.000000600 36 1 -0.000000410 0.000000504 -0.000000473 37 1 -0.000000331 0.000000172 -0.000000926 38 1 -0.000000115 0.000000411 0.000000514 39 1 -0.000000366 0.000000914 0.000000437 40 1 0.000000093 0.000000147 0.000000612 41 1 -0.000000512 0.000001258 0.000000753 42 1 0.000000504 -0.000000378 0.000001196 43 1 0.000000425 -0.000001167 -0.000000873 44 1 0.000000109 0.000000558 0.000001719 45 1 0.000000300 -0.000001015 -0.000001115 46 1 -0.000000221 0.000000156 -0.000000494 47 1 0.000000167 -0.000000870 -0.000001254 48 1 -0.000000330 0.000000296 -0.000000608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001719 RMS 0.000000590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000028 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= -2.36D-11 DEPred=-4.41D-11 R= 5.36D-01 Trust test= 5.36D-01 RLast= 4.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-8.09563518D-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= 2.19664424D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000901 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 -0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 -0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.031914D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748932 -1.664398 2.622765 2 9 0 -3.555852 -0.969131 1.768337 3 9 0 -6.961813 -0.892981 -1.449283 4 8 0 -0.770955 0.251595 -1.224666 5 7 0 -2.109160 1.983783 0.749145 6 7 0 1.548944 -1.080076 0.259548 7 7 0 -1.832919 2.689717 -0.368492 8 7 0 -3.694810 3.487535 0.625657 9 7 0 8.590532 0.979996 -1.725803 10 6 0 -1.492861 -0.226083 -0.115078 11 6 0 -0.877928 -1.596629 0.293738 12 6 0 -1.355127 0.789129 1.047528 13 6 0 -2.971501 -0.419448 -0.464914 14 6 0 -0.803467 -2.546279 -0.903102 15 6 0 0.481907 -1.425987 0.908976 16 6 0 -3.932427 -0.776906 0.480845 17 6 0 -3.422349 -0.231625 -1.772448 18 6 0 2.645810 -0.977210 1.082635 19 6 0 -5.275402 -0.941794 0.182409 20 6 0 -4.759813 -0.387369 -2.124194 21 6 0 -3.227281 2.461609 1.316815 22 6 0 2.399118 -1.256210 2.404359 23 6 0 -5.667105 -0.739842 -1.134728 24 6 0 3.931034 -0.573824 0.499593 25 6 0 -2.812046 3.580254 -0.395609 26 6 0 5.129826 -0.655453 1.223762 27 6 0 3.964129 -0.089749 -0.816948 28 6 0 6.329464 -0.255654 0.656738 29 6 0 5.158992 0.311271 -1.394567 30 6 0 6.349582 0.232046 -0.658455 31 6 0 7.584882 0.644221 -1.247510 32 1 0 -1.542633 -2.019852 1.054479 33 1 0 -0.300449 1.052193 1.158487 34 1 0 -1.726032 0.385125 1.988280 35 1 0 -0.126062 -2.143093 -1.657142 36 1 0 -1.792345 -2.676700 -1.350659 37 1 0 -0.432892 -3.524754 -0.586521 38 1 0 -0.969629 1.204764 -1.298565 39 1 0 -2.689635 0.037794 -2.525143 40 1 0 -5.988798 -1.215296 0.951094 41 1 0 -5.101279 -0.239680 -3.142955 42 1 0 -3.649753 2.040205 2.217967 43 1 0 3.081132 -1.233116 3.242841 44 1 0 -2.880761 4.322623 -1.178472 45 1 0 5.131359 -1.046988 2.236291 46 1 0 3.035151 -0.032137 -1.374388 47 1 0 7.254497 -0.322838 1.220377 48 1 0 5.179388 0.688061 -2.412247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443491 0.000000 3 F 8.753985 4.686091 0.000000 4 O 4.558927 4.266601 6.299780 0.000000 5 N 4.998837 3.442582 6.054511 2.947405 0.000000 6 N 2.562469 5.324255 8.682632 3.059113 4.796735 7 N 5.879787 4.574026 6.348968 2.793786 1.350469 8 N 7.090678 4.602923 5.845306 4.737503 2.188791 9 N 9.348452 12.788383 15.667161 9.403146 11.027981 10 C 3.819709 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120812 6.367644 2.394352 3.813486 12 C 3.595586 2.907617 6.363842 2.406878 1.443882 13 C 4.992523 2.372978 4.137125 2.422793 2.827205 14 C 3.952138 4.147240 6.399761 2.816480 4.995620 15 C 1.750776 4.153398 7.826522 2.989376 4.285523 16 C 5.224040 1.355136 3.593890 3.736507 3.319291 17 C 6.226582 3.619240 3.615195 2.750174 3.604293 18 C 2.538183 6.239460 9.936001 4.302079 5.611456 19 C 6.539886 2.339395 2.347080 4.867656 4.348020 20 C 7.383136 4.115794 2.357955 4.138648 4.572133 21 C 5.877050 3.475890 5.731606 4.168552 1.341924 22 C 1.713894 5.995716 10.129636 5.049026 5.793260 23 C 7.492603 3.596909 1.341143 4.996330 4.860667 24 C 3.977812 7.603909 11.070416 5.075735 6.564113 25 C 7.021220 5.092428 6.191982 3.991661 2.086440 26 C 4.708228 8.708384 12.385852 6.452655 7.719698 27 C 4.964740 8.000445 10.973661 4.764848 6.605833 28 C 6.082118 9.973173 13.472177 7.362944 8.731208 29 C 6.284175 9.359054 12.180605 5.932681 7.760080 30 C 6.762410 10.268874 13.382240 7.143041 8.752157 31 C 8.187733 11.653935 14.629082 8.365088 9.987769 32 H 2.799489 2.380474 6.075046 3.308996 4.055031 33 H 3.259629 3.880118 7.413362 2.557685 2.075297 34 H 3.275449 2.287056 6.392480 3.354552 2.058627 35 H 4.394584 4.987540 6.952229 2.517430 5.172428 36 H 4.823997 3.969116 5.469440 3.103872 5.121490 37 H 3.893218 4.672199 7.092066 3.844779 5.910826 38 H 5.153870 4.562922 6.350553 0.976454 2.469519 39 H 6.420449 4.494241 4.502813 2.327720 3.852893 40 H 6.956521 2.578316 2.610068 5.840512 5.032542 41 H 8.336566 5.200119 2.599406 4.761606 5.389342 42 H 5.765100 3.044190 5.746481 4.830975 2.129330 43 H 2.451459 6.803925 11.090196 6.082890 6.595914 44 H 7.966712 6.094432 6.628036 4.585487 3.127499 45 H 4.442547 8.700154 12.643259 6.964328 7.988886 46 H 4.885520 7.361793 10.034239 3.819603 5.919229 47 H 6.788877 10.843505 14.476036 8.409286 9.655084 48 H 7.107345 9.824865 12.281521 6.083374 8.049611 6 7 8 9 10 6 N 0.000000 7 N 5.103212 0.000000 8 N 6.963768 2.256432 0.000000 9 N 7.600623 10.649590 12.757224 0.000000 10 C 3.181545 2.946481 4.380437 10.282211 0.000000 11 C 2.481473 4.441094 5.821831 10.018447 1.556813 12 C 3.542382 2.417774 3.596316 10.326855 1.549607 13 C 4.625549 3.312488 4.120320 11.714474 1.531716 14 C 3.005885 5.362951 6.863227 10.067704 2.545497 15 C 1.296140 4.891765 6.455071 8.858929 2.527482 16 C 5.494208 4.140868 4.273510 12.836686 2.570995 17 C 5.437153 3.609934 4.433655 12.073919 2.543586 18 C 1.375198 5.967507 7.768284 6.859862 4.373477 19 C 6.826183 5.034090 4.723737 14.127940 3.861135 20 C 6.779564 4.595395 4.869372 13.426098 3.838689 21 C 6.039344 2.199213 1.322424 12.292819 3.504600 22 C 2.313879 6.416322 7.924826 7.771259 4.749340 23 C 7.357386 5.200959 4.985942 14.373149 4.327580 24 C 2.447093 6.680376 8.640835 5.392371 5.469678 25 C 6.416085 1.323813 1.353091 11.770706 4.038212 26 C 3.732657 7.887030 9.767102 4.832299 6.770290 27 C 2.823599 6.444556 8.575396 4.834664 5.503630 28 C 4.867320 8.737895 10.700398 3.509382 7.860365 29 C 4.207658 7.456317 9.620799 3.511749 6.795071 30 C 5.060684 8.548541 10.636587 2.592396 7.874583 31 C 6.455771 9.677381 11.782388 1.163117 9.189410 32 H 3.327603 4.928403 5.928496 10.927492 2.141949 33 H 2.962249 2.713230 4.211471 9.347400 2.162824 34 H 3.982562 3.298021 3.918900 10.980882 2.202739 35 H 2.758505 5.284888 7.046355 9.259450 2.814432 36 H 4.038093 5.455707 6.747073 11.014368 2.760774 37 H 3.258828 6.373953 7.828262 10.149528 3.496716 38 H 3.740511 1.953303 4.042312 9.572342 1.929180 39 H 5.193235 3.523890 4.778978 11.347636 2.703759 40 H 7.570606 5.853356 5.242605 14.984724 4.725327 41 H 7.517231 5.192417 5.483860 13.818887 4.710510 42 H 6.371657 3.226844 2.152265 12.903563 3.902736 43 H 3.357239 7.251085 8.663001 7.742014 5.762911 44 H 7.132976 2.102480 2.148238 11.960907 4.873172 45 H 4.091737 8.321600 10.052727 5.636731 7.076943 46 H 2.444736 5.667312 7.853704 5.657752 4.703868 47 H 5.835232 9.704696 11.608616 3.487455 8.849241 48 H 4.841995 7.573375 9.788632 3.491752 7.115585 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068517 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851803 4.482293 17 C 3.550554 3.642473 1.395775 3.601657 4.884644 18 C 3.663710 4.373635 5.853221 4.278158 2.216762 19 C 4.447357 4.371851 2.449455 4.873491 5.823139 20 C 4.730511 4.799568 2.439733 4.669543 6.144467 21 C 4.799525 2.524810 3.397127 5.990146 5.388675 22 C 3.912754 4.485395 6.146255 4.781227 2.437355 23 C 5.070583 5.068841 2.795994 5.193442 6.515970 24 C 4.920836 5.486472 6.971306 5.317295 3.576347 25 C 5.569212 3.463472 4.003480 6.467329 6.133068 26 C 6.151737 6.646239 8.278818 6.580481 4.721860 27 C 5.191323 5.704663 6.952381 5.363947 4.109771 28 C 7.340061 7.765129 9.369786 7.652370 5.968855 29 C 6.552470 6.973229 8.216029 6.630086 5.495407 30 C 7.515825 7.910959 9.345828 7.677568 6.295675 31 C 8.889096 9.231033 10.638660 8.981220 7.706391 32 H 1.095297 2.815241 2.628976 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177580 2.610692 34 H 2.741915 1.088946 2.866477 4.219520 3.052871 35 H 2.160986 4.174179 3.533962 1.090877 2.732916 36 H 2.169506 4.237268 2.696320 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709342 3.775490 3.728410 39 H 3.728231 3.887080 2.129099 3.586932 4.898418 40 H 5.167061 5.049547 3.426738 5.665441 6.474271 41 H 5.611494 5.714215 3.426394 5.367358 6.999817 42 H 4.961071 2.863638 3.702400 6.235243 5.549645 43 H 4.950101 5.346893 7.144499 5.831238 3.498585 44 H 6.419991 4.446146 4.796315 7.181421 6.979362 45 H 6.339334 6.845363 8.564267 6.879377 4.850033 46 H 4.532380 5.080817 6.087449 4.612809 3.698057 47 H 8.283571 8.682855 10.364390 8.624595 6.868907 48 H 7.016641 7.394602 8.453146 6.966565 6.129115 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608742 6.747588 0.000000 19 C 1.385581 2.785608 7.972281 0.000000 20 C 2.760894 1.391686 8.091657 2.427681 0.000000 21 C 3.418196 4.103061 6.809810 4.130960 4.722909 22 C 6.634614 7.237747 1.373191 7.995886 8.515455 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866106 7.703993 1.467808 9.219245 9.080190 25 C 4.583479 4.098607 7.262498 5.181810 4.745928 26 C 9.093465 9.071747 2.508741 10.461127 10.444407 27 C 8.031940 7.449373 2.476685 9.332397 8.826360 28 C 10.276627 10.049845 3.777743 11.634806 11.433416 29 C 9.346401 8.606796 3.756700 10.627023 9.970113 30 C 10.394023 9.846147 4.267508 11.714317 11.222777 31 C 11.732657 11.054493 5.696758 13.036374 12.418706 32 H 2.754104 3.837005 4.316358 3.981995 4.808244 33 H 4.122629 4.470439 3.578361 5.447832 5.721386 34 H 2.913907 4.171444 4.667885 4.197608 5.168463 35 H 4.574481 3.812154 4.068038 5.598462 4.977184 36 H 3.397584 2.968705 5.339140 4.182330 3.826913 37 H 4.575662 4.603040 4.330643 5.541917 5.561463 38 H 3.983904 2.881599 4.847940 5.033952 4.193094 39 H 3.353243 1.084438 6.520220 3.869965 2.151084 40 H 2.154526 3.869361 8.638891 1.083796 3.413687 41 H 3.845355 2.167294 8.855335 3.403135 1.084567 42 H 3.321688 4.597427 7.073039 3.959614 5.097029 43 H 7.551606 8.273534 2.218441 8.904087 9.539432 44 H 5.464846 4.624641 7.983973 5.941413 5.158416 45 H 9.236166 9.481600 2.741122 10.608025 10.829784 46 H 7.248705 6.472832 2.661148 8.503905 7.838997 47 H 11.220533 11.088749 4.656949 12.588045 12.471326 48 H 9.671675 8.674390 4.626699 10.894554 10.001362 21 22 23 24 25 21 C 0.000000 22 C 6.830908 0.000000 23 C 4.712971 8.823590 0.000000 24 C 7.818132 2.537824 9.737702 0.000000 25 C 2.087147 7.641168 5.230764 7.970375 0.000000 26 C 8.919976 3.035042 11.051847 1.402920 9.145321 27 C 7.923304 3.766525 9.658378 1.403105 7.717706 28 C 9.957439 4.416210 12.139253 2.424540 9.969394 29 C 9.072217 4.950327 10.880107 2.424689 8.673039 30 C 10.029404 5.215544 12.065329 2.799978 9.757818 31 C 11.259731 6.621174 13.324546 4.229256 10.837072 32 H 4.794826 4.235886 4.841728 5.688578 5.922445 33 H 3.252363 3.764119 6.105016 4.580777 3.887728 34 H 2.648849 4.459145 5.152745 5.927746 4.131731 35 H 6.298037 4.864041 5.739790 4.855321 6.446913 36 H 5.964620 5.803992 4.337258 6.372017 6.411037 37 H 6.875162 4.702334 5.954264 5.378800 7.495196 38 H 3.676529 5.578217 5.086709 5.514821 3.138914 39 H 4.574340 7.202073 3.376877 7.304544 4.135084 40 H 4.612956 8.512978 2.163377 9.950799 5.907848 41 H 5.540612 9.384136 2.145529 9.744870 5.232628 42 H 1.080805 6.891295 4.799889 8.200871 3.147107 43 H 7.560201 1.081076 9.794798 2.946593 8.434239 44 H 3.132077 8.475682 5.778770 8.555212 1.081067 45 H 9.111672 2.745389 11.316578 2.163513 9.562215 46 H 7.258058 4.022664 8.734274 2.146586 6.942413 47 H 10.845742 5.084063 13.141089 3.409975 10.916997 48 H 9.366080 5.891502 11.014416 3.410213 8.734679 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812631 6.127965 8.077159 7.506246 8.384047 33 H 5.692820 4.836631 6.776280 6.072277 6.942394 34 H 6.976394 6.361819 8.189910 7.671549 8.499658 35 H 6.175519 4.653150 7.112685 5.833064 6.969407 36 H 7.656993 6.333574 8.709472 7.566438 8.673577 37 H 6.515662 5.584456 7.613289 6.829143 7.753753 38 H 6.857543 5.123445 7.696284 6.194154 7.411260 39 H 8.699359 6.870718 9.568418 7.934352 9.231994 40 H 11.136048 10.171214 12.359092 11.493727 12.526814 41 H 11.131783 9.360257 12.045739 10.422743 11.726786 42 H 9.237749 8.468684 10.358242 9.676446 10.560774 43 H 2.933857 4.309160 4.265563 5.311138 5.296185 44 H 9.732495 8.151825 10.447816 8.987507 10.109524 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395080 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254315 3.315313 0.000000 34 H 9.860557 2.586413 1.779276 0.000000 35 H 8.209481 3.061822 4.262398 4.716025 0.000000 36 H 9.948445 2.505693 4.735633 4.530749 1.776280 37 H 9.061014 2.487797 4.900106 4.856847 1.774644 38 H 8.573009 4.032778 2.551115 3.470922 3.471070 39 H 10.371393 4.285232 4.506256 4.628191 3.475860 40 H 13.875751 4.519556 6.127139 4.669933 6.483470 41 H 12.857398 5.783721 6.574140 6.173512 5.530227 42 H 11.839566 4.719928 3.649178 2.548087 6.703197 43 H 6.631095 5.175623 4.582822 5.225079 5.926549 44 H 11.093471 6.855921 4.776515 5.183204 7.044358 45 H 4.584412 6.847285 5.922226 7.009727 6.633306 46 H 4.601479 5.550361 4.326368 5.843844 3.811739 47 H 2.671109 8.960852 7.679307 9.041061 8.128105 48 H 2.673002 8.033464 6.550675 8.193975 6.060810 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968040 4.812841 0.000000 39 H 3.090796 4.641432 2.413448 0.000000 40 H 5.004396 6.210149 6.009136 4.953679 0.000000 41 H 4.483351 6.254671 4.749602 2.504938 4.301250 42 H 6.199536 7.012996 4.499669 5.237229 4.204092 43 H 6.850909 5.680139 6.555630 8.257517 9.355001 44 H 7.085537 8.241590 3.658948 4.495533 6.698022 45 H 7.966170 6.713307 7.401869 9.220410 11.195444 46 H 5.504453 4.984620 4.192128 5.839718 9.393583 47 H 9.695167 8.521332 8.735839 10.632250 13.276063 48 H 7.813684 7.251123 6.270381 7.896652 11.817919 41 42 43 44 45 41 H 0.000000 42 H 6.003689 0.000000 43 H 10.426752 7.554456 0.000000 44 H 5.441002 4.163721 9.271376 0.000000 45 H 11.588569 9.308009 2.291554 10.231686 0.000000 46 H 8.329010 7.866865 4.771086 7.348493 4.296628 47 H 13.103847 11.201867 4.726092 11.404308 2.462558 48 H 10.348273 10.060860 6.330373 8.927387 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864659 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3649274849 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3105835871 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3067 370. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2794. Iteration 1 A^-1*A deviation from orthogonality is 3.48D-15 for 3348 2807. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000232 -0.000000752 -0.000000494 2 9 0.000000235 -0.000000288 0.000000365 3 9 -0.000000328 0.000000893 0.000000871 4 8 -0.000000139 0.000000370 0.000000229 5 7 0.000000191 -0.000000135 0.000000980 6 7 -0.000000097 -0.000000203 -0.000000457 7 7 0.000000159 0.000000202 0.000000878 8 7 0.000000367 -0.000000162 0.000001507 9 7 -0.000000270 -0.000000154 -0.000001055 10 6 -0.000000063 0.000000141 0.000000154 11 6 0.000000010 -0.000000087 -0.000000313 12 6 0.000000289 -0.000000285 0.000000381 13 6 -0.000000105 0.000000362 0.000000347 14 6 -0.000000326 0.000000308 -0.000000586 15 6 0.000000215 -0.000000305 -0.000000605 16 6 0.000000111 0.000000162 0.000000413 17 6 -0.000000307 0.000000744 0.000000493 18 6 0.000000040 -0.000000462 -0.000000809 19 6 -0.000000113 0.000000298 0.000000572 20 6 -0.000000325 0.000000942 0.000000672 21 6 0.000000361 0.000000052 0.000001300 22 6 0.000000333 -0.000000944 -0.000000726 23 6 -0.000000177 0.000000725 0.000000715 24 6 0.000000058 -0.000000435 -0.000000772 25 6 0.000000246 0.000000454 0.000001700 26 6 0.000000151 -0.000000728 -0.000001008 27 6 -0.000000168 -0.000000064 -0.000000632 28 6 0.000000067 -0.000000676 -0.000001062 29 6 -0.000000224 0.000000025 -0.000000736 30 6 -0.000000114 -0.000000295 -0.000000911 31 6 0.000000034 -0.000000127 -0.000001119 32 1 0.000000021 -0.000000206 -0.000000284 33 1 0.000000323 -0.000000299 0.000000380 34 1 0.000000327 -0.000000488 0.000000442 35 1 -0.000000424 0.000000467 -0.000000559 36 1 -0.000000389 0.000000501 -0.000000463 37 1 -0.000000338 0.000000195 -0.000000938 38 1 -0.000000115 0.000000463 0.000000537 39 1 -0.000000412 0.000000904 0.000000490 40 1 0.000000077 0.000000131 0.000000661 41 1 -0.000000511 0.000001253 0.000000792 42 1 0.000000511 -0.000000405 0.000001186 43 1 0.000000485 -0.000001168 -0.000000805 44 1 0.000000132 0.000000502 0.000001746 45 1 0.000000302 -0.000001049 -0.000001114 46 1 -0.000000209 0.000000185 -0.000000479 47 1 0.000000209 -0.000000899 -0.000001245 48 1 -0.000000329 0.000000338 -0.000000638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001746 RMS 0.000000591 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 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= 9.09D-12 DEPred=-2.03D-12 R=-4.48D+00 Trust test=-4.48D+00 RLast= 3.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-2.04910350D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664422D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 -0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59495 0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 -0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 -0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 -0.00000 0.00000 -0.00000 -0.00000 2.09060 A4 1.91176 -0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 -0.00000 0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 -0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 -0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 0.00000 0.00000 0.00000 0.00000 1.93689 A12 1.92264 0.00000 0.00000 -0.00000 -0.00000 1.92264 A13 1.90726 -0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 -0.00000 0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 0.00000 0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 -0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88470 -0.00000 0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 -0.00000 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0.00000 -3.12983 D102 0.02595 0.00000 0.00000 0.00000 0.00000 0.02596 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D104 -3.11844 0.00000 0.00000 0.00000 0.00000 -3.11844 D105 3.13140 -0.00000 0.00000 -0.00000 -0.00000 3.13140 D106 -0.00692 0.00000 0.00000 -0.00000 -0.00000 -0.00692 D107 -0.00746 -0.00000 0.00000 -0.00000 -0.00000 -0.00746 D108 3.13740 0.00000 0.00000 -0.00000 -0.00000 3.13740 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13922 D111 3.12324 -0.00000 0.00000 -0.00000 -0.00000 3.12324 D112 -0.01164 -0.00000 0.00000 -0.00000 -0.00000 -0.01164 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13818 D115 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00008 D117 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D118 -3.14053 -0.00000 0.00000 0.00000 0.00000 -3.14053 D119 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D120 -0.00560 -0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 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 0.000018 0.000004 NO Predicted change in Energy=-7.386747D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664384 2.622773 2 9 0 -3.555854 -0.969134 1.768337 3 9 0 -6.961811 -0.892990 -1.449289 4 8 0 -0.770954 0.251592 -1.224663 5 7 0 -2.109165 1.983784 0.749140 6 7 0 1.548944 -1.080074 0.259551 7 7 0 -1.832918 2.689717 -0.368498 8 7 0 -3.694812 3.487538 0.625645 9 7 0 8.590532 0.979994 -1.725807 10 6 0 -1.492861 -0.226084 -0.115076 11 6 0 -0.877928 -1.596628 0.293746 12 6 0 -1.355131 0.789132 1.047528 13 6 0 -2.971501 -0.419451 -0.464913 14 6 0 -0.803467 -2.546283 -0.903090 15 6 0 0.481907 -1.425982 0.908982 16 6 0 -3.932428 -0.776910 0.480844 17 6 0 -3.422347 -0.231628 -1.772448 18 6 0 2.645810 -0.977205 1.082637 19 6 0 -5.275402 -0.941799 0.182406 20 6 0 -4.759810 -0.387374 -2.124196 21 6 0 -3.227285 2.461614 1.316806 22 6 0 2.399121 -1.256200 2.404363 23 6 0 -5.667103 -0.739848 -1.134732 24 6 0 3.931034 -0.573822 0.499593 25 6 0 -2.812042 3.580256 -0.395618 26 6 0 5.129831 -0.655485 1.223749 27 6 0 3.964123 -0.089716 -0.816937 28 6 0 6.329470 -0.255687 0.656724 29 6 0 5.158986 0.311303 -1.394556 30 6 0 6.349582 0.232045 -0.658456 31 6 0 7.584882 0.644220 -1.247513 32 1 0 -1.542631 -2.019848 1.054489 33 1 0 -0.300454 1.052196 1.158491 34 1 0 -1.726040 0.385129 1.988279 35 1 0 -0.126063 -2.143099 -1.657133 36 1 0 -1.792346 -2.676708 -1.350645 37 1 0 -0.432890 -3.524756 -0.586506 38 1 0 -0.969626 1.204761 -1.298564 39 1 0 -2.689632 0.037791 -2.525142 40 1 0 -5.988798 -1.215302 0.951090 41 1 0 -5.101275 -0.239686 -3.142958 42 1 0 -3.649761 2.040211 2.217957 43 1 0 3.081135 -1.233100 3.242843 44 1 0 -2.880755 4.322624 -1.178481 45 1 0 5.131369 -1.047049 2.236268 46 1 0 3.035141 -0.032079 -1.374367 47 1 0 7.254507 -0.322898 1.220352 48 1 0 5.179378 0.688119 -2.412227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443493 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558924 4.266602 6.299780 0.000000 5 N 4.998835 3.442586 6.054510 2.947405 0.000000 6 N 2.562470 5.324256 8.682631 3.059110 4.796736 7 N 5.879783 4.574031 6.348971 2.793786 1.350469 8 N 7.090677 4.602932 5.845310 4.737503 2.188791 9 N 9.348451 12.788386 15.667159 9.403144 11.027985 10 C 3.819708 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120810 6.367645 2.394353 3.813486 12 C 3.595584 2.907618 6.363841 2.406878 1.443882 13 C 4.992524 2.372978 4.137125 2.422793 2.827205 14 C 3.952139 4.147235 6.399759 2.816482 4.995620 15 C 1.750776 4.153398 7.826523 2.989374 4.285523 16 C 5.224042 1.355136 3.593891 3.736508 3.319292 17 C 6.226583 3.619240 3.615195 2.750174 3.604290 18 C 2.538183 6.239462 9.936001 4.302076 5.611458 19 C 6.539889 2.339395 2.347080 4.867657 4.348021 20 C 7.383138 4.115795 2.357955 4.138649 4.572130 21 C 5.877051 3.475898 5.731608 4.168552 1.341924 22 C 1.713894 5.995720 10.129639 5.049024 5.793263 23 C 7.492605 3.596909 1.341144 4.996331 4.860666 24 C 3.977811 7.603912 11.070415 5.075732 6.564116 25 C 7.021217 5.092436 6.191989 3.991662 2.086440 26 C 4.708228 8.708392 12.385853 6.452657 7.719719 27 C 4.964738 8.000442 10.973657 4.764838 6.605817 28 C 6.082118 9.973180 13.472178 7.362945 8.731227 29 C 6.284174 9.359052 12.180601 5.932674 7.760067 30 C 6.762409 10.268876 13.382238 7.143039 8.752160 31 C 8.187732 11.653938 14.629080 8.365086 9.987772 32 H 2.799489 2.380471 6.075049 3.308997 4.055029 33 H 3.259624 3.880118 7.413362 2.557686 2.075297 34 H 3.275452 2.287055 6.392476 3.354552 2.058627 35 H 4.394586 4.987535 6.952224 2.517431 5.172427 36 H 4.823998 3.969108 5.469437 3.103877 5.121489 37 H 3.893220 4.672194 7.092065 3.844781 5.910826 38 H 5.153865 4.562924 6.350555 0.976455 2.469517 39 H 6.420449 4.494241 4.502813 2.327721 3.852889 40 H 6.956524 2.578315 2.610069 5.840512 5.032544 41 H 8.336568 5.200119 2.599406 4.761606 5.389338 42 H 5.765103 3.044197 5.746480 4.830975 2.129330 43 H 2.451460 6.803931 11.090200 6.082887 6.595916 44 H 7.966708 6.094440 6.628045 4.585488 3.127499 45 H 4.442547 8.700165 12.643261 6.964332 7.988918 46 H 4.885518 7.361785 10.034233 3.819587 5.919195 47 H 6.788877 10.843515 14.476038 8.409290 9.655111 48 H 7.107343 9.824860 12.281515 6.083363 8.049586 6 7 8 9 10 6 N 0.000000 7 N 5.103211 0.000000 8 N 6.963769 2.256432 0.000000 9 N 7.600624 10.649589 12.757224 0.000000 10 C 3.181544 2.946482 4.380439 10.282212 0.000000 11 C 2.481472 4.441094 5.821832 10.018448 1.556813 12 C 3.542385 2.417774 3.596316 10.326859 1.549606 13 C 4.625548 3.312490 4.120322 11.714474 1.531716 14 C 3.005884 5.362952 6.863228 10.067706 2.545497 15 C 1.296140 4.891763 6.455071 8.858929 2.527481 16 C 5.494207 4.140872 4.273516 12.836687 2.570995 17 C 5.437152 3.609933 4.433654 12.073916 2.543586 18 C 1.375197 5.967505 7.768286 6.859861 4.373477 19 C 6.826183 5.034094 4.723744 14.127940 3.861135 20 C 6.779562 4.595395 4.869372 13.426095 3.838689 21 C 6.039346 2.199213 1.322424 12.292822 3.504602 22 C 2.313879 6.416321 7.924828 7.771257 4.749340 23 C 7.357385 5.200962 4.985945 14.373148 4.327580 24 C 2.447093 6.680375 8.640837 5.392371 5.469679 25 C 6.416084 1.323813 1.353091 11.770703 4.038214 26 C 3.732654 7.887047 9.767123 4.832300 6.770295 27 C 2.823602 6.444535 8.575376 4.834664 5.503625 28 C 4.867318 8.737909 10.700417 3.509382 7.860370 29 C 4.207661 7.456298 9.620780 3.511749 6.795066 30 C 5.060684 8.548540 10.636588 2.592396 7.874583 31 C 6.455771 9.677380 11.782388 1.163117 9.189411 32 H 3.327603 4.928403 5.928498 10.927492 2.141950 33 H 2.962253 2.713229 4.211470 9.347407 2.162824 34 H 3.982567 3.298021 3.918900 10.980890 2.202738 35 H 2.758506 5.284888 7.046355 9.259452 2.814431 36 H 4.038093 5.455710 6.747075 11.014371 2.760775 37 H 3.258827 6.373953 7.828264 10.149528 3.496716 38 H 3.740507 1.953302 4.042312 9.572339 1.929180 39 H 5.193233 3.523887 4.778974 11.347633 2.703758 40 H 7.570606 5.853360 5.242614 14.984724 4.725327 41 H 7.517230 5.192416 5.483858 13.818882 4.710510 42 H 6.371661 3.226844 2.152265 12.903569 3.902737 43 H 3.357239 7.251082 8.663002 7.742010 5.762911 44 H 7.132974 2.102480 2.148238 11.960901 4.873174 45 H 4.091731 8.321629 10.052763 5.636732 7.076950 46 H 2.444742 5.667270 7.853663 5.657752 4.703856 47 H 5.835230 9.704720 11.608647 3.487455 8.849248 48 H 4.841999 7.573342 9.788598 3.491753 7.115577 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529643 3.903106 3.068515 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851799 4.482293 17 C 3.550556 3.642471 1.395775 3.601658 4.884644 18 C 3.663709 4.373639 5.853221 4.278157 2.216762 19 C 4.447356 4.371851 2.449456 4.873488 5.823140 20 C 4.730512 4.799566 2.439733 4.669544 6.144467 21 C 4.799526 2.524810 3.397129 5.990147 5.388676 22 C 3.912754 4.485398 6.146257 4.781226 2.437355 23 C 5.070584 5.068840 2.795994 5.193440 6.515971 24 C 4.920836 5.486477 6.971305 5.317295 3.576346 25 C 5.569214 3.463472 4.003484 6.467332 6.133067 26 C 6.151734 6.646256 8.278821 6.580470 4.721858 27 C 5.191325 5.704653 6.952376 5.363959 4.109773 28 C 7.340059 7.765145 9.369789 7.652362 5.968854 29 C 6.552473 6.973222 8.216025 6.630097 5.495408 30 C 7.515826 7.910963 9.345828 7.677569 6.295675 31 C 8.889096 9.231038 10.638660 8.981221 7.706391 32 H 1.095297 2.815239 2.628978 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177582 2.610692 34 H 2.741915 1.088946 2.866474 4.219518 3.052874 35 H 2.160986 4.174180 3.533959 1.090877 2.732916 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709343 3.775492 3.728407 39 H 3.728234 3.887078 2.129099 3.586936 4.898418 40 H 5.167060 5.049547 3.426737 5.665435 6.474272 41 H 5.611496 5.714213 3.426394 5.367360 6.999817 42 H 4.961073 2.863639 3.702400 6.235243 5.549648 43 H 4.950102 5.346895 7.144501 5.831239 3.498585 44 H 6.419993 4.446146 4.796320 7.181424 6.979361 45 H 6.339328 6.845389 8.564272 6.879356 4.850028 46 H 4.532386 5.080793 6.087439 4.612834 3.698060 47 H 8.283567 8.682877 10.364395 8.624581 6.868905 48 H 7.016645 7.394587 8.453139 6.966583 6.129117 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785609 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418200 4.103060 6.809814 4.130964 4.722908 22 C 6.634617 7.237747 1.373191 7.995889 8.515456 23 C 2.370772 2.388284 8.606834 1.388908 1.387969 24 C 7.866107 7.703991 1.467808 9.219246 9.080188 25 C 4.583486 4.098610 7.262496 5.181818 4.745932 26 C 9.093470 9.071748 2.508740 10.461131 10.444407 27 C 8.031935 7.449368 2.476685 9.332393 8.826355 28 C 10.276631 10.049845 3.777742 11.634809 11.433415 29 C 9.346397 8.606791 3.756700 10.627019 9.970107 30 C 10.394023 9.846145 4.267507 11.714317 11.222775 31 C 11.732658 11.054490 5.696758 13.036374 12.418703 32 H 2.754104 3.837009 4.316357 3.981997 4.808248 33 H 4.122629 4.470439 3.578366 5.447832 5.721385 34 H 2.913904 4.171441 4.667893 4.197605 5.168459 35 H 4.574476 3.812152 4.068038 5.598457 4.977181 36 H 3.397578 2.968709 5.339139 4.182325 3.826914 37 H 4.575660 4.603043 4.330641 5.541915 5.561465 38 H 3.983906 2.881600 4.847935 5.033955 4.193096 39 H 3.353242 1.084438 6.520217 3.869965 2.151084 40 H 2.154525 3.869361 8.638893 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321690 4.597424 7.073045 3.959616 5.097025 43 H 7.551610 8.273535 2.218441 8.904092 9.539433 44 H 5.464854 4.624645 7.983970 5.941423 5.158421 45 H 9.236173 9.481602 2.741121 10.608031 10.829785 46 H 7.248697 6.472824 2.661148 8.503898 7.838989 47 H 11.220540 11.088751 4.656949 12.588050 12.471326 48 H 9.671668 8.674383 4.626699 10.894548 10.001355 21 22 23 24 25 21 C 0.000000 22 C 6.830912 0.000000 23 C 4.712972 8.823592 0.000000 24 C 7.818136 2.537824 9.737701 0.000000 25 C 2.087147 7.641166 5.230771 7.970374 0.000000 26 C 8.919998 3.035044 11.051848 1.402920 9.145338 27 C 7.923288 3.766523 9.658374 1.403105 7.717683 28 C 9.957459 4.416211 12.139254 2.424540 9.969410 29 C 9.072203 4.950325 10.880103 2.424688 8.673017 30 C 10.029408 5.215543 12.065328 2.799977 9.757816 31 C 11.259734 6.621172 13.324544 4.229256 10.837069 32 H 4.794827 4.235885 4.841731 5.688578 5.922447 33 H 3.252362 3.764119 6.105016 4.580784 3.887726 34 H 2.648849 4.459152 5.152742 5.927754 4.131731 35 H 6.298037 4.864041 5.739785 4.855321 6.446914 36 H 5.964620 5.803992 4.337256 6.372016 6.411042 37 H 6.875163 4.702332 5.954263 5.378797 7.495199 38 H 3.676529 5.578212 5.086712 5.514816 3.138915 39 H 4.574336 7.202072 3.376877 7.304541 4.135084 40 H 4.612962 8.512982 2.163377 9.950800 5.907858 41 H 5.540610 9.384136 2.145529 9.744867 5.232631 42 H 1.080805 6.891302 4.799887 8.200878 3.147107 43 H 7.560205 1.081076 9.794801 2.946591 8.434236 44 H 3.132076 8.475679 5.778778 8.555208 1.081067 45 H 9.111708 2.745393 11.316581 2.163512 9.562246 46 H 7.258023 4.022660 8.734267 2.146587 6.942368 47 H 10.845773 5.084065 13.141091 3.409975 10.917023 48 H 9.366053 5.891498 11.014410 3.410213 8.734642 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812628 6.127968 8.077157 7.506248 8.384047 33 H 5.692841 4.836620 6.776298 6.072270 6.942401 34 H 6.976415 6.361814 8.189929 7.671546 8.499666 35 H 6.175509 4.653165 7.112677 5.833077 6.969408 36 H 7.656983 6.333586 8.709464 7.566449 8.673578 37 H 6.515644 5.584472 7.613275 6.829157 7.753752 38 H 6.857548 5.123428 7.696289 6.194140 7.411257 39 H 8.699358 6.870712 9.568417 7.934345 9.231990 40 H 11.136053 10.171210 12.359096 11.493724 12.526815 41 H 11.131782 9.360252 12.045737 10.422738 11.726782 42 H 9.237774 8.468672 10.358265 9.676435 10.560780 43 H 2.933860 4.309154 4.265563 5.311132 5.296181 44 H 9.732511 8.151798 10.447830 8.987481 10.109519 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254322 3.315309 0.000000 34 H 9.860566 2.586410 1.779276 0.000000 35 H 8.209484 3.061822 4.262401 4.716025 0.000000 36 H 9.948447 2.505693 4.735634 4.530746 1.776280 37 H 9.061014 2.487798 4.900107 4.856847 1.774644 38 H 8.573006 4.032778 2.551115 3.470921 3.471072 39 H 10.371390 4.285236 4.506256 4.628188 3.475861 40 H 13.875752 4.519556 6.127139 4.669930 6.483463 41 H 12.857394 5.783726 6.574139 6.173508 5.530225 42 H 11.839573 4.719929 3.649178 2.548087 6.703197 43 H 6.631091 5.175624 4.582821 5.225087 5.926549 44 H 11.093465 6.855923 4.776514 5.183204 7.044360 45 H 4.584413 6.847278 5.922257 7.009757 6.633287 46 H 4.601479 5.550367 4.326340 5.843826 3.811768 47 H 2.671109 8.960848 7.679333 9.041087 8.128092 48 H 2.673002 8.033468 6.550659 8.193965 6.060831 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968045 4.812842 0.000000 39 H 3.090804 4.641437 2.413448 0.000000 40 H 5.004389 6.210145 6.009138 4.953679 0.000000 41 H 4.483355 6.254675 4.749604 2.504938 4.301250 42 H 6.199535 7.012997 4.499669 5.237224 4.204095 43 H 6.850909 5.680139 6.555624 8.257516 9.355006 44 H 7.085543 8.241593 3.658948 4.495533 6.698033 45 H 7.966151 6.713275 7.401880 9.220410 11.195450 46 H 5.504476 4.984653 4.192098 5.839709 9.393575 47 H 9.695154 8.521309 8.735849 10.632249 13.276070 48 H 7.813702 7.251147 6.270360 7.896644 11.817913 41 42 43 44 45 41 H 0.000000 42 H 6.003685 0.000000 43 H 10.426752 7.554464 0.000000 44 H 5.441007 4.163721 9.271371 0.000000 45 H 11.588568 9.308048 2.291564 10.231716 0.000000 46 H 8.329003 7.866835 4.771079 7.348445 4.296628 47 H 13.103845 11.201900 4.726095 11.404333 2.462558 48 H 10.348266 10.060837 6.330365 8.927345 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3648147884 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3104708895 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1467. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1298 813. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1467. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3350 2945. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000374 -0.000000940 -0.000000655 2 9 0.000000223 -0.000000258 0.000000316 3 9 -0.000000250 0.000000902 0.000000909 4 8 -0.000000209 0.000000413 0.000000239 5 7 0.000000460 -0.000000077 0.000000994 6 7 0.000000015 -0.000000232 -0.000000615 7 7 0.000000197 0.000000377 0.000001296 8 7 0.000000558 0.000000349 0.000001806 9 7 -0.000000130 -0.000000101 -0.000001128 10 6 -0.000000016 0.000000058 0.000000153 11 6 -0.000000168 0.000000018 -0.000000269 12 6 0.000000157 -0.000000184 0.000000544 13 6 -0.000000084 0.000000323 0.000000314 14 6 -0.000000283 0.000000314 -0.000000600 15 6 0.000000000 -0.000000270 -0.000000396 16 6 0.000000025 0.000000108 0.000000368 17 6 -0.000000266 0.000000717 0.000000587 18 6 0.000000092 -0.000000577 -0.000000698 19 6 0.000000070 0.000000303 0.000000711 20 6 -0.000000304 0.000000950 0.000000688 21 6 0.000000231 -0.000000318 0.000001074 22 6 0.000000321 -0.000000784 -0.000000691 23 6 -0.000000335 0.000000727 0.000000607 24 6 0.000000062 -0.000000443 -0.000000765 25 6 -0.000000072 0.000000074 0.000001244 26 6 0.000000237 -0.000000730 -0.000000976 27 6 -0.000000085 -0.000000034 -0.000000739 28 6 0.000000164 -0.000000587 -0.000001204 29 6 -0.000000047 0.000000021 -0.000000684 30 6 -0.000000005 -0.000000246 -0.000000993 31 6 -0.000000466 -0.000000307 -0.000000856 32 1 0.000000056 -0.000000204 -0.000000364 33 1 0.000000259 -0.000000344 0.000000360 34 1 0.000000401 -0.000000430 0.000000405 35 1 -0.000000408 0.000000471 -0.000000592 36 1 -0.000000392 0.000000514 -0.000000457 37 1 -0.000000336 0.000000193 -0.000000915 38 1 -0.000000119 0.000000390 0.000000491 39 1 -0.000000409 0.000000900 0.000000456 40 1 0.000000044 0.000000140 0.000000618 41 1 -0.000000527 0.000001255 0.000000764 42 1 0.000000548 -0.000000402 0.000001202 43 1 0.000000424 -0.000001165 -0.000000829 44 1 0.000000153 0.000000541 0.000001721 45 1 0.000000283 -0.000000985 -0.000001113 46 1 -0.000000227 0.000000141 -0.000000474 47 1 0.000000128 -0.000000859 -0.000001263 48 1 -0.000000344 0.000000275 -0.000000589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001806 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000047 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= -1.59D-11 DEPred=-7.39D-12 R= 2.15D+00 Trust test= 2.15D+00 RLast= 6.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-4.64192844D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664429D-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 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 -0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 -0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59495 0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 0.00000 0.00000 0.00000 0.00000 2.09060 A4 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 -0.00000 0.00000 -0.00000 -0.00000 2.26832 A6 1.95702 -0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 -0.00000 0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 0.00000 0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 0.00000 0.00000 -0.00000 -0.00000 1.90030 A11 1.93689 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 -0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 0.00000 0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.94453 -0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 -0.00000 0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 -0.00000 0.00000 -0.00000 -0.00000 1.92505 A19 1.91038 -0.00000 0.00000 -0.00000 -0.00000 1.91038 A20 1.88470 0.00000 0.00000 0.00000 0.00000 1.88471 A21 1.91835 0.00000 0.00000 0.00000 0.00000 1.91835 A22 1.90272 -0.00000 0.00000 0.00000 0.00000 1.90272 A23 1.88349 -0.00000 0.00000 0.00000 0.00000 1.88349 A24 1.89623 -0.00000 0.00000 -0.00000 -0.00000 1.89623 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90749 0.00000 0.00000 -0.00000 -0.00000 1.90749 A27 2.14424 0.00000 0.00000 0.00000 0.00000 2.14424 A28 2.10457 -0.00000 0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 0.00000 0.00000 -0.00000 -0.00000 2.03435 A30 1.91942 0.00000 0.00000 0.00000 0.00000 1.91942 A31 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A32 1.92369 -0.00000 0.00000 -0.00000 -0.00000 1.92369 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89706 A35 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A38 2.17768 0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.08186 0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04553 -0.00000 0.00000 0.00000 0.00000 2.04553 A41 2.15577 0.00000 0.00000 0.00000 0.00000 2.15577 A42 2.13191 0.00000 0.00000 0.00000 0.00000 2.13192 A43 2.05488 0.00000 0.00000 0.00000 0.00000 2.05488 A44 2.09637 -0.00000 0.00000 -0.00000 -0.00000 2.09637 A45 2.00160 0.00000 0.00000 -0.00000 -0.00000 2.00160 A46 2.07282 0.00000 0.00000 -0.00000 -0.00000 2.07282 A47 2.20865 -0.00000 0.00000 0.00000 0.00000 2.20865 A48 2.04913 -0.00000 0.00000 0.00000 0.00000 2.04913 A49 2.11211 0.00000 0.00000 0.00000 0.00000 2.11211 A50 2.12194 -0.00000 0.00000 -0.00000 -0.00000 2.12194 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12322 0.00000 0.00000 0.00000 0.00000 2.12322 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 1.92807 0.00000 0.00000 0.00000 0.00000 1.92807 A55 2.14073 -0.00000 0.00000 -0.00000 -0.00000 2.14072 A56 2.21437 0.00000 0.00000 0.00000 0.00000 2.21437 A57 1.92199 -0.00000 0.00000 0.00000 0.00000 1.92199 A58 2.11025 -0.00000 0.00000 -0.00000 -0.00000 2.11025 A59 2.25088 0.00000 0.00000 0.00000 0.00000 2.25088 A60 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 A61 2.08615 0.00000 0.00000 0.00000 0.00000 2.08615 A62 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A63 2.12607 0.00000 0.00000 0.00000 0.00000 2.12607 A64 2.08080 0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.07631 -0.00000 0.00000 -0.00000 -0.00000 2.07631 A66 2.00532 -0.00000 0.00000 -0.00000 -0.00000 2.00532 A67 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A68 2.15574 0.00000 0.00000 0.00000 0.00000 2.15574 A69 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09860 -0.00000 0.00000 0.00000 0.00000 2.09860 A71 2.07653 0.00000 0.00000 -0.00000 -0.00000 2.07653 A72 2.10719 -0.00000 0.00000 0.00000 0.00000 2.10719 A73 2.07171 -0.00000 0.00000 -0.00000 -0.00000 2.07171 A74 2.10427 0.00000 0.00000 0.00000 0.00000 2.10427 A75 2.09013 0.00000 0.00000 0.00000 0.00000 2.09013 A76 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A77 2.08999 0.00000 0.00000 -0.00000 -0.00000 2.08999 A78 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10278 -0.00000 0.00000 -0.00000 -0.00000 2.10278 A80 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A81 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A82 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A83 2.09586 -0.00000 0.00000 0.00000 0.00000 2.09586 A84 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 A85 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12107 0.00000 0.00000 0.00000 0.00000 -3.12107 D3 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D4 3.12494 -0.00000 0.00000 0.00000 0.00000 3.12494 D5 -2.84355 -0.00000 0.00000 -0.00001 -0.00001 -2.84355 D6 -0.75946 -0.00000 0.00000 -0.00000 -0.00000 -0.75946 D7 1.35325 -0.00000 0.00000 -0.00000 -0.00000 1.35325 D8 3.00372 -0.00000 0.00000 -0.00001 -0.00001 3.00371 D9 0.01494 -0.00000 0.00000 -0.00000 -0.00000 0.01494 D10 -1.01660 0.00000 0.00000 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0.02596 -0.00000 0.00000 -0.00001 -0.00001 0.02595 D103 0.00896 0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11844 -0.00000 0.00000 -0.00001 -0.00001 -3.11844 D105 3.13140 0.00000 0.00000 0.00000 0.00000 3.13140 D106 -0.00692 -0.00000 0.00000 0.00000 0.00000 -0.00692 D107 -0.00746 0.00000 0.00000 0.00000 0.00000 -0.00746 D108 3.13740 -0.00000 0.00000 0.00000 0.00000 3.13741 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13922 -0.00000 0.00000 -0.00000 -0.00000 -3.13922 D111 3.12324 0.00000 0.00000 0.00000 0.00000 3.12324 D112 -0.01164 0.00000 0.00000 0.00000 0.00000 -0.01164 D113 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13818 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D116 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00007 D117 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 -0.00000 -0.00000 -3.14053 D119 3.13304 0.00000 0.00000 0.00000 0.00000 3.13304 D120 -0.00560 0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 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 0.000026 0.000004 NO Predicted change in Energy=-1.485962D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664399 2.622765 2 9 0 -3.555854 -0.969132 1.768336 3 9 0 -6.961811 -0.892980 -1.449290 4 8 0 -0.770954 0.251599 -1.224662 5 7 0 -2.109162 1.983783 0.749152 6 7 0 1.548945 -1.080076 0.259547 7 7 0 -1.832920 2.689720 -0.368484 8 7 0 -3.694816 3.487531 0.625663 9 7 0 8.590533 0.979989 -1.725808 10 6 0 -1.492861 -0.226082 -0.115076 11 6 0 -0.877928 -1.596627 0.293738 12 6 0 -1.355128 0.789129 1.047532 13 6 0 -2.971501 -0.419446 -0.464914 14 6 0 -0.803466 -2.546276 -0.903103 15 6 0 0.481907 -1.425987 0.908976 16 6 0 -3.932428 -0.776906 0.480844 17 6 0 -3.422346 -0.231622 -1.772449 18 6 0 2.645810 -0.977209 1.082634 19 6 0 -5.275403 -0.941794 0.182405 20 6 0 -4.759810 -0.387366 -2.124196 21 6 0 -3.227286 2.461605 1.316819 22 6 0 2.399119 -1.256209 2.404359 23 6 0 -5.667103 -0.739841 -1.134733 24 6 0 3.931035 -0.573824 0.499592 25 6 0 -2.812050 3.580254 -0.395602 26 6 0 5.129825 -0.655440 1.223766 27 6 0 3.964132 -0.089763 -0.816954 28 6 0 6.329463 -0.255642 0.656740 29 6 0 5.158995 0.311254 -1.394574 30 6 0 6.349583 0.232042 -0.658458 31 6 0 7.584883 0.644216 -1.247514 32 1 0 -1.542632 -2.019852 1.054478 33 1 0 -0.300450 1.052193 1.158492 34 1 0 -1.726033 0.385123 1.988283 35 1 0 -0.126061 -2.143089 -1.657143 36 1 0 -1.792345 -2.676697 -1.350661 37 1 0 -0.432891 -3.524752 -0.586523 38 1 0 -0.969630 1.204768 -1.298561 39 1 0 -2.689631 0.037798 -2.525142 40 1 0 -5.988799 -1.215297 0.951088 41 1 0 -5.101275 -0.239676 -3.142958 42 1 0 -3.649758 2.040198 2.217969 43 1 0 3.081132 -1.233116 3.242840 44 1 0 -2.880766 4.322624 -1.178463 45 1 0 5.131357 -1.046963 2.236300 46 1 0 3.035155 -0.032161 -1.374397 47 1 0 7.254495 -0.322816 1.220383 48 1 0 5.179392 0.688034 -2.412258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443494 0.000000 3 F 8.753987 4.686091 0.000000 4 O 4.558925 4.266601 6.299779 0.000000 5 N 4.998836 3.442580 6.054511 2.947406 0.000000 6 N 2.562469 5.324258 8.682631 3.059112 4.796737 7 N 5.879787 4.574024 6.348969 2.793787 1.350469 8 N 7.090677 4.602918 5.845303 4.737502 2.188791 9 N 9.348452 12.788386 15.667159 9.403145 11.027987 10 C 3.819708 2.890555 5.668712 1.407305 2.451575 11 C 2.841766 3.120813 6.367644 2.394352 3.813486 12 C 3.595585 2.907617 6.363843 2.406878 1.443882 13 C 4.992524 2.372978 4.137125 2.422792 2.827206 14 C 3.952138 4.147241 6.399759 2.816480 4.995620 15 C 1.750776 4.153400 7.826522 2.989375 4.285524 16 C 5.224042 1.355136 3.593890 3.736507 3.319290 17 C 6.226582 3.619240 3.615195 2.750173 3.604295 18 C 2.538183 6.239463 9.936001 4.302077 5.611457 19 C 6.539888 2.339395 2.347080 4.867656 4.348020 20 C 7.383136 4.115794 2.357955 4.138648 4.572134 21 C 5.877050 3.475885 5.731603 4.168551 1.341924 22 C 1.713894 5.995719 10.129637 5.049024 5.793260 23 C 7.492604 3.596909 1.341143 4.996330 4.860668 24 C 3.977812 7.603912 11.070415 5.075734 6.564116 25 C 7.021220 5.092424 6.191978 3.991661 2.086440 26 C 4.708228 8.708385 12.385851 6.452652 7.719695 27 C 4.964740 8.000450 10.973660 4.764850 6.605844 28 C 6.082118 9.973175 13.472176 7.362941 8.731206 29 C 6.284176 9.359059 12.180604 5.932683 7.760091 30 C 6.762410 10.268877 13.382238 7.143040 8.752162 31 C 8.187733 11.653938 14.629080 8.365088 9.987774 32 H 2.799489 2.380476 6.075046 3.308996 4.055030 33 H 3.259628 3.880118 7.413363 2.557684 2.075297 34 H 3.275449 2.287057 6.392482 3.354552 2.058628 35 H 4.394584 4.987540 6.952226 2.517431 5.172428 36 H 4.823997 3.969116 5.469438 3.103874 5.121490 37 H 3.893219 4.672200 7.092064 3.844780 5.910826 38 H 5.153869 4.562921 6.350551 0.976454 2.469519 39 H 6.420447 4.494241 4.502813 2.327720 3.852895 40 H 6.956525 2.578316 2.610068 5.840512 5.032542 41 H 8.336566 5.200119 2.599406 4.761605 5.389344 42 H 5.765100 3.044183 5.746478 4.830974 2.129329 43 H 2.451459 6.803928 11.090197 6.082888 6.595914 44 H 7.966712 6.094428 6.628032 4.585486 3.127499 45 H 4.442547 8.700154 12.643259 6.964323 7.988876 46 H 4.885521 7.361799 10.034239 3.819609 5.919248 47 H 6.788877 10.843506 14.476035 8.409282 9.655078 48 H 7.107346 9.824871 12.281519 6.083378 8.049628 6 7 8 9 10 6 N 0.000000 7 N 5.103215 0.000000 8 N 6.963771 2.256432 0.000000 9 N 7.600623 10.649596 12.757232 0.000000 10 C 3.181545 2.946482 4.380436 10.282212 0.000000 11 C 2.481473 4.441095 5.821830 10.018447 1.556813 12 C 3.542385 2.417774 3.596316 10.326859 1.549607 13 C 4.625549 3.312489 4.120317 11.714474 1.531715 14 C 3.005883 5.362952 6.863225 10.067701 2.545497 15 C 1.296140 4.891766 6.455071 8.858928 2.527482 16 C 5.494209 4.140868 4.273506 12.836687 2.570995 17 C 5.437151 3.609936 4.433653 12.073916 2.543586 18 C 1.375198 5.967508 7.768286 6.859862 4.373477 19 C 6.826184 5.034089 4.723733 14.127940 3.861135 20 C 6.779562 4.595397 4.869370 13.426095 3.838689 21 C 6.039347 2.199213 1.322424 12.292827 3.504599 22 C 2.313879 6.416321 7.924827 7.771259 4.749339 23 C 7.357386 5.200960 4.985939 14.373148 4.327580 24 C 2.447093 6.680379 8.640839 5.392371 5.469679 25 C 6.416087 1.323813 1.353091 11.770715 4.038211 26 C 3.732658 7.887026 9.767099 4.832299 6.770289 27 C 2.823598 6.444569 8.575410 4.834664 5.503633 28 C 4.867321 8.737892 10.700397 3.509381 7.860364 29 C 4.207657 7.456329 9.620814 3.511748 6.795074 30 C 5.060683 8.548546 10.636594 2.592396 7.874584 31 C 6.455770 9.677386 11.782396 1.163117 9.189411 32 H 3.327603 4.928403 5.928494 10.927492 2.141949 33 H 2.962252 2.713229 4.211472 9.347405 2.162823 34 H 3.982564 3.298021 3.918900 10.980886 2.202740 35 H 2.758504 5.284890 7.046354 9.259446 2.814432 36 H 4.038092 5.455708 6.747071 11.014365 2.760774 37 H 3.258826 6.373954 7.828260 10.149524 3.496716 38 H 3.740512 1.953305 4.042312 9.572344 1.929180 39 H 5.193232 3.523893 4.778978 11.347633 2.703758 40 H 7.570608 5.853355 5.242600 14.984725 4.725327 41 H 7.517229 5.192419 5.483859 13.818882 4.710510 42 H 6.371659 3.226844 2.152265 12.903571 3.902734 43 H 3.357239 7.251084 8.663002 7.742015 5.762910 44 H 7.132978 2.102480 2.148239 11.960915 4.873171 45 H 4.091739 8.321590 10.052717 5.636730 7.076940 46 H 2.444733 5.667333 7.853725 5.657752 4.703873 47 H 5.835233 9.704689 11.608611 3.487455 8.849239 48 H 4.841994 7.573393 9.788653 3.491752 7.115589 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488144 0.000000 16 C 3.168110 3.068562 1.394853 3.851802 4.482294 17 C 3.550553 3.642474 1.395775 3.601655 4.884643 18 C 3.663710 4.373636 5.853220 4.278158 2.216762 19 C 4.447357 4.371852 2.449455 4.873490 5.823140 20 C 4.730510 4.799569 2.439733 4.669541 6.144466 21 C 4.799524 2.524810 3.397125 5.990144 5.388675 22 C 3.912754 4.485394 6.146255 4.781227 2.437354 23 C 5.070583 5.068842 2.795994 5.193441 6.515970 24 C 4.920836 5.486474 6.971306 5.317294 3.576347 25 C 5.569212 3.463472 4.003477 6.467328 6.133068 26 C 6.151738 6.646236 8.278817 6.580484 4.721861 27 C 5.191322 5.704672 6.952382 5.363941 4.109771 28 C 7.340062 7.765128 9.369785 7.652372 5.968856 29 C 6.552469 6.973238 8.216030 6.630080 5.495407 30 C 7.515825 7.910962 9.345828 7.677566 6.295675 31 C 8.889095 9.231037 10.638660 8.981217 7.706390 32 H 1.095297 2.815241 2.628976 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610693 34 H 2.741915 1.088946 2.866478 4.219520 3.052871 35 H 2.160986 4.174180 3.533961 1.090877 2.732915 36 H 2.169506 4.237268 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413611 2.709341 3.775490 3.728410 39 H 3.728230 3.887081 2.129099 3.586930 4.898417 40 H 5.167062 5.049548 3.426738 5.665440 6.474273 41 H 5.611493 5.714216 3.426394 5.367356 6.999816 42 H 4.961069 2.863638 3.702397 6.235240 5.549645 43 H 4.950101 5.346893 7.144499 5.831238 3.498584 44 H 6.419990 4.446146 4.796313 7.181420 6.979362 45 H 6.339336 6.845356 8.564265 6.879383 4.850034 46 H 4.532378 5.080831 6.087452 4.612798 3.698055 47 H 8.283572 8.682851 10.364388 8.624598 6.868908 48 H 7.016639 7.394615 8.453148 6.966556 6.129114 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608744 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091655 2.427681 0.000000 21 C 3.418191 4.103060 6.809813 4.130956 4.722907 22 C 6.634616 7.237745 1.373191 7.995888 8.515454 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866107 7.703991 1.467808 9.219246 9.080188 25 C 4.583475 4.098606 7.262499 5.181806 4.745926 26 C 9.093465 9.071745 2.508741 10.461127 10.444404 27 C 8.031942 7.449372 2.476685 9.332399 8.826358 28 C 10.276627 10.049842 3.777743 11.634806 11.433413 29 C 9.346403 8.606795 3.756700 10.627024 9.970110 30 C 10.394024 9.846145 4.267508 11.714318 11.222775 31 C 11.732658 11.054490 5.696758 13.036374 12.418703 32 H 2.754105 3.837005 4.316358 3.981996 4.808244 33 H 4.122629 4.470439 3.578363 5.447832 5.721386 34 H 2.913909 4.171446 4.667886 4.197610 5.168465 35 H 4.574480 3.812151 4.068037 5.598461 4.977181 36 H 3.397583 2.968703 5.339139 4.182329 3.826910 37 H 4.575662 4.603038 4.330642 5.541916 5.561461 38 H 3.983903 2.881598 4.847940 5.033951 4.193093 39 H 3.353242 1.084438 6.520217 3.869964 2.151084 40 H 2.154526 3.869361 8.638893 1.083796 3.413687 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321683 4.597425 7.073042 3.959610 5.097027 43 H 7.551608 8.273533 2.218442 8.904089 9.539431 44 H 5.464842 4.624640 7.983974 5.941409 5.158413 45 H 9.236165 9.481597 2.741122 10.608025 10.829782 46 H 7.248709 6.472832 2.661148 8.503907 7.838996 47 H 11.220532 11.088746 4.656949 12.588044 12.471322 48 H 9.671678 8.674389 4.626699 10.894556 10.001360 21 22 23 24 25 21 C 0.000000 22 C 6.830909 0.000000 23 C 4.712968 8.823591 0.000000 24 C 7.818136 2.537825 9.737702 0.000000 25 C 2.087147 7.641168 5.230761 7.970378 0.000000 26 C 8.919973 3.035042 11.051846 1.402921 9.145317 27 C 7.923317 3.766527 9.658378 1.403105 7.717720 28 C 9.957439 4.416210 12.139252 2.424540 9.969393 29 C 9.072230 4.950328 10.880106 2.424689 8.673054 30 C 10.029411 5.215545 12.065328 2.799978 9.757825 31 C 11.259738 6.621174 13.324544 4.229256 10.837080 32 H 4.794824 4.235886 4.841729 5.688579 5.922444 33 H 3.252365 3.764118 6.105017 4.580780 3.887728 34 H 2.648849 4.459144 5.152748 5.927748 4.131731 35 H 6.298036 4.864041 5.739788 4.855319 6.446912 36 H 5.964617 5.803992 4.337256 6.372016 6.411035 37 H 6.875160 4.702334 5.954262 5.378798 7.495195 38 H 3.676529 5.578216 5.086708 5.514821 3.138914 39 H 4.574339 7.202070 3.376877 7.304541 4.135084 40 H 4.612952 8.512981 2.163376 9.950801 5.907844 41 H 5.540611 9.384134 2.145529 9.744867 5.232627 42 H 1.080805 6.891296 4.799886 8.200875 3.147107 43 H 7.560202 1.081076 9.794799 2.946593 8.434239 44 H 3.132076 8.475682 5.778766 8.555215 1.081067 45 H 9.111663 2.745388 11.316578 2.163513 9.562205 46 H 7.258077 4.022665 8.734275 2.146586 6.942434 47 H 10.845738 5.084063 13.141087 3.409975 10.916991 48 H 9.366099 5.891503 11.014416 3.410213 8.734700 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812632 6.127965 8.077160 7.506245 8.384047 33 H 5.692816 4.836643 6.776278 6.072288 6.942399 34 H 6.976392 6.361827 8.189909 7.671557 8.499661 35 H 6.175522 4.653143 7.112686 5.833058 6.969404 36 H 7.656996 6.333568 8.709474 7.566433 8.673575 37 H 6.515666 5.584447 7.613292 6.829135 7.753750 38 H 6.857539 5.123452 7.696282 6.194160 7.411262 39 H 8.699355 6.870716 9.568414 7.934349 9.231990 40 H 11.136049 10.171216 12.359093 11.493729 12.526816 41 H 11.131780 9.360254 12.045735 10.422740 11.726782 42 H 9.237748 8.468696 10.358242 9.676458 10.560781 43 H 2.933856 4.309162 4.265563 5.311140 5.296186 44 H 9.732491 8.151838 10.447814 8.987521 10.109531 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395079 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254320 3.315312 0.000000 34 H 9.860561 2.586413 1.779276 0.000000 35 H 8.209478 3.061822 4.262399 4.716026 0.000000 36 H 9.948442 2.505693 4.735633 4.530749 1.776280 37 H 9.061010 2.487797 4.900106 4.856847 1.774644 38 H 8.573011 4.032778 2.551115 3.470923 3.471071 39 H 10.371390 4.285232 4.506256 4.628193 3.475857 40 H 13.875752 4.519558 6.127140 4.669936 6.483469 41 H 12.857394 5.783721 6.574140 6.173514 5.530224 42 H 11.839574 4.719925 3.649179 2.548087 6.703195 43 H 6.631096 5.175623 4.582821 5.225079 5.926549 44 H 11.093478 6.855919 4.776516 5.183204 7.044358 45 H 4.584412 6.847288 5.922217 7.009720 6.633313 46 H 4.601479 5.550359 4.326386 5.843856 3.811726 47 H 2.671109 8.960853 7.679302 9.041058 8.128109 48 H 2.673001 8.033462 6.550690 8.193986 6.060800 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968040 4.812841 0.000000 39 H 3.090795 4.641430 2.413447 0.000000 40 H 5.004395 6.210149 6.009135 4.953679 0.000000 41 H 4.483349 6.254669 4.749601 2.504938 4.301250 42 H 6.199532 7.012993 4.499668 5.237228 4.204087 43 H 6.850909 5.680139 6.555629 8.257515 9.355004 44 H 7.085535 8.241589 3.658947 4.495533 6.698017 45 H 7.966176 6.713317 7.401862 9.220406 11.195445 46 H 5.504443 4.984604 4.192141 5.839717 9.393586 47 H 9.695170 8.521338 8.735835 10.632245 13.276064 48 H 7.813675 7.251110 6.270391 7.896650 11.817922 41 42 43 44 45 41 H 0.000000 42 H 6.003688 0.000000 43 H 10.426750 7.554458 0.000000 44 H 5.441001 4.163721 9.271375 0.000000 45 H 11.588567 9.308001 2.291550 10.231675 0.000000 46 H 8.329007 7.866882 4.771088 7.348515 4.296628 47 H 13.103843 11.201864 4.726091 11.404301 2.462557 48 H 10.348269 10.060877 6.330376 8.927409 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864659 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3649116822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3105677761 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2034. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3441 3146. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2034. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3617 233. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000219 -0.000000625 -0.000000489 2 9 0.000000244 -0.000000289 0.000000330 3 9 -0.000000356 0.000000895 0.000000854 4 8 -0.000000112 0.000000382 0.000000172 5 7 0.000000033 -0.000000066 0.000000832 6 7 -0.000000098 -0.000000134 -0.000000411 7 7 0.000000054 -0.000000039 0.000000769 8 7 0.000000072 -0.000000342 0.000001292 9 7 -0.000000285 -0.000000156 -0.000001043 10 6 -0.000000070 0.000000195 0.000000273 11 6 0.000000092 -0.000000082 -0.000000345 12 6 0.000000338 -0.000000265 0.000000354 13 6 -0.000000097 0.000000353 0.000000431 14 6 -0.000000373 0.000000279 -0.000000571 15 6 0.000000150 -0.000000397 -0.000000604 16 6 0.000000076 0.000000158 0.000000484 17 6 -0.000000327 0.000000770 0.000000417 18 6 0.000000137 -0.000000428 -0.000000692 19 6 -0.000000203 0.000000314 0.000000447 20 6 -0.000000445 0.000000919 0.000000666 21 6 0.000000660 0.000000069 0.000001498 22 6 0.000000331 -0.000001028 -0.000000791 23 6 -0.000000030 0.000000715 0.000000853 24 6 0.000000039 -0.000000427 -0.000000795 25 6 0.000000589 0.000000644 0.000001951 26 6 0.000000129 -0.000000729 -0.000001033 27 6 -0.000000175 -0.000000070 -0.000000578 28 6 0.000000008 -0.000000702 -0.000001006 29 6 -0.000000291 0.000000019 -0.000000748 30 6 -0.000000120 -0.000000295 -0.000000896 31 6 0.000000144 -0.000000091 -0.000001192 32 1 0.000000013 -0.000000212 -0.000000260 33 1 0.000000280 -0.000000292 0.000000379 34 1 0.000000309 -0.000000506 0.000000402 35 1 -0.000000404 0.000000480 -0.000000573 36 1 -0.000000405 0.000000488 -0.000000479 37 1 -0.000000331 0.000000181 -0.000000954 38 1 -0.000000090 0.000000488 0.000000563 39 1 -0.000000384 0.000000908 0.000000467 40 1 0.000000131 0.000000138 0.000000660 41 1 -0.000000501 0.000001256 0.000000784 42 1 0.000000466 -0.000000382 0.000001201 43 1 0.000000481 -0.000001170 -0.000000854 44 1 0.000000097 0.000000515 0.000001729 45 1 0.000000307 -0.000001065 -0.000001107 46 1 -0.000000203 0.000000186 -0.000000503 47 1 0.000000232 -0.000000902 -0.000001224 48 1 -0.000000331 0.000000344 -0.000000661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001951 RMS 0.000000599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000058 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= 2.05D-11 DEPred=-1.49D-11 R=-1.38D+00 Trust test=-1.38D+00 RLast= 9.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-7.33800612D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664417D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002365 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.723020D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748932 -1.664381 2.622773 2 9 0 -3.555853 -0.969137 1.768336 3 9 0 -6.961811 -0.892990 -1.449288 4 8 0 -0.770954 0.251593 -1.224663 5 7 0 -2.109165 1.983783 0.749140 6 7 0 1.548944 -1.080073 0.259551 7 7 0 -1.832919 2.689716 -0.368498 8 7 0 -3.694812 3.487538 0.625646 9 7 0 8.590532 0.979992 -1.725807 10 6 0 -1.492861 -0.226084 -0.115077 11 6 0 -0.877928 -1.596628 0.293745 12 6 0 -1.355132 0.789131 1.047528 13 6 0 -2.971501 -0.419451 -0.464914 14 6 0 -0.803466 -2.546283 -0.903091 15 6 0 0.481907 -1.425982 0.908981 16 6 0 -3.932427 -0.776911 0.480844 17 6 0 -3.422348 -0.231627 -1.772449 18 6 0 2.645810 -0.977204 1.082637 19 6 0 -5.275402 -0.941800 0.182407 20 6 0 -4.759811 -0.387373 -2.124195 21 6 0 -3.227285 2.461614 1.316808 22 6 0 2.399120 -1.256200 2.404363 23 6 0 -5.667104 -0.739848 -1.134731 24 6 0 3.931034 -0.573822 0.499593 25 6 0 -2.812042 3.580257 -0.395616 26 6 0 5.129831 -0.655481 1.223751 27 6 0 3.964124 -0.089719 -0.816938 28 6 0 6.329469 -0.255684 0.656725 29 6 0 5.158987 0.311299 -1.394558 30 6 0 6.349583 0.232044 -0.658456 31 6 0 7.584883 0.644219 -1.247513 32 1 0 -1.542631 -2.019848 1.054488 33 1 0 -0.300454 1.052196 1.158491 34 1 0 -1.726041 0.385128 1.988279 35 1 0 -0.126063 -2.143099 -1.657134 36 1 0 -1.792346 -2.676707 -1.350647 37 1 0 -0.432890 -3.524756 -0.586507 38 1 0 -0.969626 1.204762 -1.298563 39 1 0 -2.689633 0.037793 -2.525142 40 1 0 -5.988798 -1.215305 0.951091 41 1 0 -5.101277 -0.239684 -3.142957 42 1 0 -3.649760 2.040211 2.217958 43 1 0 3.081135 -1.233100 3.242843 44 1 0 -2.880754 4.322625 -1.178479 45 1 0 5.131368 -1.047042 2.236270 46 1 0 3.035143 -0.032085 -1.374369 47 1 0 7.254506 -0.322892 1.220355 48 1 0 5.179379 0.688112 -2.412230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443490 0.000000 3 F 8.753987 4.686091 0.000000 4 O 4.558922 4.266601 6.299781 0.000000 5 N 4.998832 3.442586 6.054509 2.947404 0.000000 6 N 2.562469 5.324255 8.682631 3.059109 4.796736 7 N 5.879780 4.574031 6.348970 2.793785 1.350469 8 N 7.090673 4.602933 5.845310 4.737503 2.188791 9 N 9.348451 12.788386 15.667160 9.403145 11.027986 10 C 3.819706 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120809 6.367645 2.394353 3.813485 12 C 3.595581 2.907618 6.363841 2.406878 1.443882 13 C 4.992523 2.372978 4.137125 2.422794 2.827204 14 C 3.952140 4.147233 6.399759 2.816482 4.995619 15 C 1.750776 4.153397 7.826523 2.989374 4.285522 16 C 5.224040 1.355136 3.593891 3.736508 3.319292 17 C 6.226583 3.619240 3.615195 2.750175 3.604289 18 C 2.538183 6.239461 9.936001 4.302075 5.611457 19 C 6.539887 2.339395 2.347080 4.867658 4.348021 20 C 7.383137 4.115795 2.357955 4.138650 4.572129 21 C 5.877047 3.475900 5.731608 4.168552 1.341924 22 C 1.713894 5.995718 10.129639 5.049023 5.793262 23 C 7.492604 3.596909 1.341144 4.996331 4.860665 24 C 3.977811 7.603911 11.070415 5.075732 6.564116 25 C 7.021213 5.092438 6.191990 3.991662 2.086440 26 C 4.708228 8.708390 12.385853 6.452656 7.719717 27 C 4.964738 8.000442 10.973658 4.764839 6.605819 28 C 6.082118 9.973179 13.472178 7.362945 8.731226 29 C 6.284174 9.359052 12.180602 5.932675 7.760069 30 C 6.762409 10.268876 13.382239 7.143039 8.752161 31 C 8.187732 11.653937 14.629082 8.365087 9.987773 32 H 2.799489 2.380469 6.075048 3.308997 4.055029 33 H 3.259620 3.880118 7.413362 2.557686 2.075297 34 H 3.275448 2.287055 6.392475 3.354552 2.058627 35 H 4.394587 4.987534 6.952224 2.517432 5.172427 36 H 4.823999 3.969107 5.469438 3.103877 5.121489 37 H 3.893222 4.672192 7.092066 3.844781 5.910825 38 H 5.153862 4.562924 6.350557 0.976455 2.469517 39 H 6.420449 4.494241 4.502813 2.327722 3.852888 40 H 6.956522 2.578315 2.610069 5.840513 5.032544 41 H 8.336567 5.200119 2.599406 4.761607 5.389338 42 H 5.765099 3.044199 5.746480 4.830976 2.129330 43 H 2.451460 6.803929 11.090199 6.082886 6.595915 44 H 7.966705 6.094442 6.628046 4.585488 3.127499 45 H 4.442548 8.700163 12.643261 6.964331 7.988915 46 H 4.885518 7.361785 10.034234 3.819588 5.919199 47 H 6.788877 10.843513 14.476038 8.409290 9.655109 48 H 7.107343 9.824860 12.281516 6.083365 8.049590 6 7 8 9 10 6 N 0.000000 7 N 5.103210 0.000000 8 N 6.963768 2.256432 0.000000 9 N 7.600624 10.649591 12.757225 0.000000 10 C 3.181544 2.946481 4.380439 10.282213 0.000000 11 C 2.481472 4.441094 5.821832 10.018448 1.556813 12 C 3.542384 2.417774 3.596316 10.326860 1.549606 13 C 4.625548 3.312489 4.120322 11.714475 1.531716 14 C 3.005885 5.362951 6.863228 10.067705 2.545497 15 C 1.296140 4.891763 6.455070 8.858929 2.527481 16 C 5.494207 4.140872 4.273517 12.836687 2.570995 17 C 5.437152 3.609932 4.433653 12.073918 2.543586 18 C 1.375197 5.967505 7.768285 6.859861 4.373477 19 C 6.826183 5.034093 4.723745 14.127941 3.861135 20 C 6.779563 4.595394 4.869372 13.426097 3.838689 21 C 6.039346 2.199213 1.322424 12.292823 3.504602 22 C 2.313879 6.416320 7.924827 7.771258 4.749340 23 C 7.357385 5.200961 4.985946 14.373149 4.327580 24 C 2.447093 6.680376 8.640837 5.392371 5.469679 25 C 6.416083 1.323813 1.353091 11.770704 4.038214 26 C 3.732655 7.887045 9.767121 4.832300 6.770295 27 C 2.823601 6.444538 8.575378 4.834664 5.503626 28 C 4.867319 8.737909 10.700415 3.509382 7.860370 29 C 4.207660 7.456301 9.620783 3.511749 6.795067 30 C 5.060684 8.548541 10.636588 2.592396 7.874584 31 C 6.455771 9.677382 11.782389 1.163117 9.189411 32 H 3.327603 4.928402 5.928498 10.927492 2.141950 33 H 2.962252 2.713229 4.211470 9.347408 2.162824 34 H 3.982567 3.298021 3.918900 10.980891 2.202738 35 H 2.758506 5.284888 7.046355 9.259452 2.814431 36 H 4.038093 5.455709 6.747076 11.014370 2.760775 37 H 3.258827 6.373953 7.828264 10.149527 3.496716 38 H 3.740506 1.953301 4.042312 9.572339 1.929180 39 H 5.193234 3.523886 4.778973 11.347635 2.703759 40 H 7.570605 5.853360 5.242615 14.984725 4.725327 41 H 7.517231 5.192415 5.483857 13.818885 4.710510 42 H 6.371660 3.226844 2.152265 12.903570 3.902737 43 H 3.357239 7.251082 8.663001 7.742010 5.762911 44 H 7.132973 2.102480 2.148238 11.960902 4.873174 45 H 4.091732 8.321626 10.052759 5.636732 7.076949 46 H 2.444742 5.667275 7.853668 5.657752 4.703857 47 H 5.835230 9.704718 11.608644 3.487455 8.849248 48 H 4.841999 7.573347 9.788603 3.491753 7.115579 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168108 3.068562 1.394853 3.851798 4.482292 17 C 3.550557 3.642471 1.395775 3.601659 4.884645 18 C 3.663709 4.373638 5.853221 4.278158 2.216762 19 C 4.447356 4.371851 2.449456 4.873487 5.823140 20 C 4.730513 4.799566 2.439733 4.669545 6.144468 21 C 4.799527 2.524810 3.397129 5.990148 5.388676 22 C 3.912754 4.485397 6.146257 4.781227 2.437355 23 C 5.070584 5.068839 2.795994 5.193441 6.515971 24 C 4.920836 5.486476 6.971306 5.317295 3.576346 25 C 5.569214 3.463472 4.003485 6.467333 6.133066 26 C 6.151734 6.646254 8.278821 6.580471 4.721858 27 C 5.191325 5.704655 6.952377 5.363958 4.109772 28 C 7.340059 7.765144 9.369789 7.652362 5.968854 29 C 6.552472 6.973224 8.216026 6.630096 5.495408 30 C 7.515826 7.910964 9.345828 7.677569 6.295675 31 C 8.889096 9.231038 10.638660 8.981221 7.706391 32 H 1.095297 2.815238 2.628977 2.157688 2.114854 33 H 2.845615 1.092639 3.454805 4.177582 2.610691 34 H 2.741914 1.088946 2.866474 4.219518 3.052873 35 H 2.160986 4.174180 3.533960 1.090877 2.732917 36 H 2.169506 4.237267 2.696320 1.093251 3.441287 37 H 2.165775 4.704277 4.012762 1.093144 2.734628 38 H 3.223606 2.413609 2.709344 3.775492 3.728406 39 H 3.728235 3.887078 2.129099 3.586938 4.898419 40 H 5.167059 5.049547 3.426737 5.665435 6.474271 41 H 5.611497 5.714213 3.426394 5.367362 6.999818 42 H 4.961073 2.863639 3.702401 6.235243 5.549648 43 H 4.950102 5.346895 7.144500 5.831239 3.498585 44 H 6.419993 4.446146 4.796321 7.181425 6.979360 45 H 6.339328 6.845386 8.564272 6.879358 4.850028 46 H 4.532386 5.080796 6.087441 4.612831 3.698060 47 H 8.283568 8.682876 10.364395 8.624582 6.868905 48 H 7.016645 7.394590 8.453141 6.966581 6.129117 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747588 0.000000 19 C 1.385581 2.785609 7.972282 0.000000 20 C 2.760894 1.391686 8.091657 2.427681 0.000000 21 C 3.418202 4.103060 6.809813 4.130966 4.722908 22 C 6.634616 7.237748 1.373191 7.995888 8.515456 23 C 2.370772 2.388284 8.606834 1.388908 1.387969 24 C 7.866106 7.703992 1.467808 9.219246 9.080189 25 C 4.583488 4.098610 7.262495 5.181820 4.745933 26 C 9.093469 9.071749 2.508740 10.461131 10.444407 27 C 8.031936 7.449369 2.476685 9.332394 8.826356 28 C 10.276631 10.049846 3.777743 11.634809 11.433416 29 C 9.346398 8.606793 3.756700 10.627020 9.970109 30 C 10.394023 9.846146 4.267507 11.714318 11.222776 31 C 11.732658 11.054492 5.696758 13.036374 12.418705 32 H 2.754103 3.837009 4.316357 3.981996 4.808248 33 H 4.122628 4.470439 3.578365 5.447831 5.721385 34 H 2.913904 4.171440 4.667892 4.197604 5.168458 35 H 4.574476 3.812153 4.068039 5.598457 4.977182 36 H 3.397578 2.968710 5.339139 4.182325 3.826916 37 H 4.575659 4.603044 4.330642 5.541915 5.561466 38 H 3.983907 2.881602 4.847934 5.033956 4.193098 39 H 3.353242 1.084438 6.520219 3.869965 2.151084 40 H 2.154525 3.869361 8.638892 1.083796 3.413688 41 H 3.845355 2.167294 8.855334 3.403135 1.084567 42 H 3.321692 4.597424 7.073044 3.959618 5.097026 43 H 7.551609 8.273535 2.218441 8.904091 9.539433 44 H 5.464855 4.624645 7.983969 5.941424 5.158422 45 H 9.236172 9.481602 2.741121 10.608030 10.829785 46 H 7.248698 6.472826 2.661148 8.503899 7.838991 47 H 11.220539 11.088752 4.656948 12.588050 12.471327 48 H 9.671669 8.674385 4.626699 10.894550 10.001357 21 22 23 24 25 21 C 0.000000 22 C 6.830911 0.000000 23 C 4.712973 8.823592 0.000000 24 C 7.818135 2.537824 9.737702 0.000000 25 C 2.087147 7.641165 5.230772 7.970373 0.000000 26 C 8.919995 3.035043 11.051848 1.402920 9.145336 27 C 7.923290 3.766523 9.658375 1.403105 7.717685 28 C 9.957458 4.416211 12.139254 2.424540 9.969408 29 C 9.072205 4.950325 10.880104 2.424688 8.673020 30 C 10.029408 5.215543 12.065329 2.799977 9.757816 31 C 11.259735 6.621172 13.324545 4.229256 10.837070 32 H 4.794827 4.235885 4.841730 5.688578 5.922447 33 H 3.252362 3.764118 6.105015 4.580783 3.887726 34 H 2.648849 4.459152 5.152741 5.927754 4.131731 35 H 6.298038 4.864042 5.739786 4.855321 6.446915 36 H 5.964621 5.803992 4.337256 6.372017 6.411043 37 H 6.875164 4.702333 5.954264 5.378798 7.495200 38 H 3.676529 5.578211 5.086713 5.514816 3.138915 39 H 4.574336 7.202073 3.376877 7.304542 4.135084 40 H 4.612964 8.512980 2.163377 9.950800 5.907860 41 H 5.540610 9.384137 2.145529 9.744869 5.232631 42 H 1.080805 6.891300 4.799888 8.200878 3.147107 43 H 7.560203 1.081076 9.794801 2.946591 8.434235 44 H 3.132076 8.475678 5.778779 8.555208 1.081067 45 H 9.111703 2.745392 11.316581 2.163512 9.562242 46 H 7.258028 4.022660 8.734269 2.146587 6.942373 47 H 10.845769 5.084065 13.141091 3.409975 10.917020 48 H 9.366057 5.891498 11.014412 3.410213 8.734646 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812628 6.127968 8.077157 7.506248 8.384047 33 H 5.692839 4.836623 6.776297 6.072272 6.942401 34 H 6.976413 6.361815 8.189928 7.671548 8.499667 35 H 6.175510 4.653163 7.112678 5.833076 6.969408 36 H 7.656984 6.333585 8.709465 7.566448 8.673578 37 H 6.515645 5.584470 7.613276 6.829155 7.753751 38 H 6.857546 5.123429 7.696288 6.194141 7.411257 39 H 8.699359 6.870714 9.568418 7.934348 9.231992 40 H 11.136052 10.171210 12.359095 11.493724 12.526815 41 H 11.131783 9.360254 12.045738 10.422740 11.726784 42 H 9.237772 8.468674 10.358263 9.676437 10.560780 43 H 2.933860 4.309155 4.265563 5.311132 5.296181 44 H 9.732509 8.151801 10.447828 8.987484 10.109520 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254323 3.315309 0.000000 34 H 9.860567 2.586409 1.779276 0.000000 35 H 8.209483 3.061822 4.262401 4.716025 0.000000 36 H 9.948447 2.505693 4.735634 4.530746 1.776280 37 H 9.061013 2.487798 4.900107 4.856846 1.774644 38 H 8.573006 4.032778 2.551114 3.470921 3.471072 39 H 10.371392 4.285237 4.506256 4.628188 3.475863 40 H 13.875752 4.519555 6.127138 4.669929 6.483463 41 H 12.857396 5.783726 6.574139 6.173507 5.530227 42 H 11.839573 4.719929 3.649177 2.548087 6.703198 43 H 6.631091 5.175624 4.582821 5.225086 5.926550 44 H 11.093467 6.855923 4.776514 5.183204 7.044361 45 H 4.584413 6.847279 5.922254 7.009754 6.633289 46 H 4.601479 5.550366 4.326344 5.843829 3.811766 47 H 2.671109 8.960848 7.679331 9.041085 8.128093 48 H 2.673002 8.033468 6.550663 8.193967 6.060828 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968046 4.812842 0.000000 39 H 3.090806 4.641439 2.413450 0.000000 40 H 5.004388 6.210144 6.009139 4.953679 0.000000 41 H 4.483357 6.254676 4.749606 2.504938 4.301250 42 H 6.199536 7.012998 4.499669 5.237225 4.204097 43 H 6.850909 5.680139 6.555623 8.257517 9.355005 44 H 7.085544 8.241594 3.658948 4.495533 6.698035 45 H 7.966153 6.713278 7.401877 9.220411 11.195449 46 H 5.504474 4.984649 4.192101 5.839711 9.393576 47 H 9.695155 8.521311 8.735847 10.632251 13.276069 48 H 7.813700 7.251144 6.270362 7.896646 11.817914 41 42 43 44 45 41 H 0.000000 42 H 6.003685 0.000000 43 H 10.426753 7.554462 0.000000 44 H 5.441007 4.163721 9.271369 0.000000 45 H 11.588569 9.308043 2.291563 10.231712 0.000000 46 H 8.329005 7.866839 4.771079 7.348450 4.296628 47 H 13.103847 11.201897 4.726094 11.404330 2.462558 48 H 10.348269 10.060841 6.330366 8.927350 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864659 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3648820458 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3105381452 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2989 209. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2391 708. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000450 -0.000001209 -0.000000653 2 9 0.000000180 -0.000000253 0.000000326 3 9 -0.000000320 0.000000891 0.000000892 4 8 -0.000000280 0.000000365 0.000000254 5 7 0.000000378 -0.000000165 0.000001229 6 7 -0.000000031 -0.000000405 -0.000000665 7 7 0.000000425 0.000000596 0.000001357 8 7 0.000000883 0.000000449 0.000002049 9 7 -0.000000236 -0.000000140 -0.000001082 10 6 -0.000000044 0.000000016 0.000000084 11 6 -0.000000206 -0.000000001 -0.000000280 12 6 0.000000173 -0.000000205 0.000000528 13 6 -0.000000140 0.000000341 0.000000217 14 6 -0.000000267 0.000000354 -0.000000595 15 6 0.000000073 -0.000000008 -0.000000420 16 6 0.000000115 0.000000135 0.000000296 17 6 -0.000000179 0.000000701 0.000000712 18 6 -0.000000021 -0.000000665 -0.000000764 19 6 0.000000140 0.000000289 0.000000831 20 6 -0.000000203 0.000000975 0.000000644 21 6 0.000000040 -0.000000318 0.000000867 22 6 0.000000272 -0.000000605 -0.000000564 23 6 -0.000000372 0.000000736 0.000000566 24 6 0.000000122 -0.000000467 -0.000000729 25 6 -0.000000490 -0.000000063 0.000001014 26 6 0.000000280 -0.000000719 -0.000000942 27 6 -0.000000128 -0.000000030 -0.000000805 28 6 0.000000136 -0.000000619 -0.000001140 29 6 -0.000000065 0.000000028 -0.000000718 30 6 -0.000000099 -0.000000281 -0.000000950 31 6 -0.000000201 -0.000000211 -0.000000975 32 1 0.000000084 -0.000000224 -0.000000366 33 1 0.000000295 -0.000000329 0.000000366 34 1 0.000000393 -0.000000415 0.000000417 35 1 -0.000000422 0.000000461 -0.000000575 36 1 -0.000000370 0.000000524 -0.000000436 37 1 -0.000000337 0.000000197 -0.000000914 38 1 -0.000000139 0.000000378 0.000000469 39 1 -0.000000419 0.000000905 0.000000474 40 1 0.000000013 0.000000132 0.000000630 41 1 -0.000000543 0.000001253 0.000000756 42 1 0.000000596 -0.000000385 0.000001134 43 1 0.000000429 -0.000001140 -0.000000807 44 1 0.000000181 0.000000535 0.000001736 45 1 0.000000282 -0.000000981 -0.000001120 46 1 -0.000000240 0.000000144 -0.000000472 47 1 0.000000152 -0.000000859 -0.000001265 48 1 -0.000000338 0.000000290 -0.000000610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002049 RMS 0.000000605 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 0.000000078 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= -1.82D-12 DEPred=-1.72D-11 R= 1.06D-01 Trust test= 1.06D-01 RLast= 9.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-1.39847275D-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= 2.19664430D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 -0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 -0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 0.00000 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-0.00001 -0.00001 0.02595 D103 0.00896 0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11844 -0.00000 0.00000 -0.00001 -0.00001 -3.11844 D105 3.13140 0.00000 0.00000 0.00000 0.00000 3.13140 D106 -0.00692 -0.00000 0.00000 0.00000 0.00000 -0.00692 D107 -0.00746 0.00000 0.00000 0.00000 0.00000 -0.00746 D108 3.13740 -0.00000 0.00000 0.00000 0.00000 3.13741 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13922 -0.00000 0.00000 -0.00000 -0.00000 -3.13922 D111 3.12324 0.00000 0.00000 0.00000 0.00000 3.12324 D112 -0.01164 0.00000 0.00000 0.00000 0.00000 -0.01164 D113 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13818 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D116 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00007 D117 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 -0.00000 -0.00000 -3.14053 D119 3.13304 0.00000 0.00000 0.00000 0.00000 3.13304 D120 -0.00560 0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 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 0.000027 0.000004 NO Predicted change in Energy=-2.753989D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748935 -1.664402 2.622765 2 9 0 -3.555857 -0.969130 1.768335 3 9 0 -6.961809 -0.892980 -1.449295 4 8 0 -0.770955 0.251600 -1.224660 5 7 0 -2.109164 1.983783 0.749155 6 7 0 1.548945 -1.080077 0.259547 7 7 0 -1.832922 2.689722 -0.368480 8 7 0 -3.694818 3.487531 0.625667 9 7 0 8.590533 0.979987 -1.725811 10 6 0 -1.492861 -0.226081 -0.115075 11 6 0 -0.877928 -1.596627 0.293739 12 6 0 -1.355129 0.789130 1.047534 13 6 0 -2.971500 -0.419446 -0.464914 14 6 0 -0.803466 -2.546275 -0.903103 15 6 0 0.481908 -1.425986 0.908976 16 6 0 -3.932429 -0.776905 0.480843 17 6 0 -3.422344 -0.231622 -1.772449 18 6 0 2.645811 -0.977210 1.082634 19 6 0 -5.275403 -0.941793 0.182403 20 6 0 -4.759807 -0.387366 -2.124198 21 6 0 -3.227289 2.461604 1.316822 22 6 0 2.399120 -1.256208 2.404359 23 6 0 -5.667102 -0.739840 -1.134736 24 6 0 3.931036 -0.573825 0.499591 25 6 0 -2.812054 3.580254 -0.395599 26 6 0 5.129825 -0.655436 1.223767 27 6 0 3.964133 -0.089769 -0.816957 28 6 0 6.329463 -0.255639 0.656740 29 6 0 5.158996 0.311248 -1.394577 30 6 0 6.349584 0.232040 -0.658459 31 6 0 7.584884 0.644214 -1.247516 32 1 0 -1.542631 -2.019852 1.054479 33 1 0 -0.300452 1.052195 1.158494 34 1 0 -1.726034 0.385123 1.988285 35 1 0 -0.126061 -2.143087 -1.657143 36 1 0 -1.792344 -2.676696 -1.350660 37 1 0 -0.432891 -3.524750 -0.586524 38 1 0 -0.969631 1.204769 -1.298559 39 1 0 -2.689628 0.037798 -2.525141 40 1 0 -5.988801 -1.215296 0.951085 41 1 0 -5.101271 -0.239676 -3.142961 42 1 0 -3.649761 2.040195 2.217971 43 1 0 3.081133 -1.233114 3.242841 44 1 0 -2.880769 4.322625 -1.178459 45 1 0 5.131357 -1.046954 2.236302 46 1 0 3.035157 -0.032171 -1.374400 47 1 0 7.254494 -0.322809 1.220384 48 1 0 5.179394 0.688024 -2.412263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443499 0.000000 3 F 8.753989 4.686091 0.000000 4 O 4.558926 4.266601 6.299778 0.000000 5 N 4.998839 3.442578 6.054511 2.947407 0.000000 6 N 2.562469 5.324261 8.682631 3.059113 4.796741 7 N 5.879790 4.574023 6.348968 2.793789 1.350469 8 N 7.090681 4.602915 5.845303 4.737503 2.188791 9 N 9.348453 12.788390 15.667158 9.403146 11.027991 10 C 3.819709 2.890555 5.668712 1.407305 2.451575 11 C 2.841766 3.120815 6.367644 2.394352 3.813487 12 C 3.595588 2.907616 6.363844 2.406878 1.443882 13 C 4.992525 2.372978 4.137125 2.422792 2.827206 14 C 3.952137 4.147243 6.399758 2.816480 4.995621 15 C 1.750776 4.153403 7.826523 2.989375 4.285525 16 C 5.224045 1.355136 3.593891 3.736506 3.319289 17 C 6.226582 3.619240 3.615195 2.750172 3.604295 18 C 2.538183 6.239466 9.936001 4.302077 5.611459 19 C 6.539891 2.339395 2.347080 4.867655 4.348019 20 C 7.383137 4.115794 2.357955 4.138646 4.572134 21 C 5.877054 3.475882 5.731603 4.168551 1.341924 22 C 1.713894 5.995722 10.129638 5.049023 5.793260 23 C 7.492607 3.596909 1.341143 4.996329 4.860667 24 C 3.977812 7.603916 11.070415 5.075735 6.564119 25 C 7.021223 5.092421 6.191976 3.991661 2.086441 26 C 4.708228 8.708388 12.385851 6.452651 7.719695 27 C 4.964741 8.000453 10.973660 4.764851 6.605851 28 C 6.082119 9.973177 13.472176 7.362941 8.731208 29 C 6.284176 9.359062 12.180602 5.932684 7.760097 30 C 6.762410 10.268880 13.382237 7.143041 8.752165 31 C 8.187734 11.653941 14.629079 8.365088 9.987778 32 H 2.799489 2.380479 6.075048 3.308996 4.055031 33 H 3.259631 3.880119 7.413363 2.557684 2.075297 34 H 3.275452 2.287057 6.392484 3.354552 2.058627 35 H 4.394584 4.987542 6.952224 2.517431 5.172429 36 H 4.823997 3.969117 5.469437 3.103874 5.121490 37 H 3.893217 4.672202 7.092064 3.844779 5.910826 38 H 5.153871 4.562920 6.350549 0.976454 2.469520 39 H 6.420447 4.494240 4.502813 2.327718 3.852896 40 H 6.956529 2.578316 2.610068 5.840511 5.032540 41 H 8.336566 5.200119 2.599406 4.761604 5.389345 42 H 5.765104 3.044180 5.746479 4.830974 2.129329 43 H 2.451459 6.803931 11.090199 6.082887 6.595914 44 H 7.966715 6.094425 6.628029 4.585487 3.127499 45 H 4.442547 8.700157 12.643259 6.964322 7.988875 46 H 4.885521 7.361803 10.034238 3.819612 5.919256 47 H 6.788877 10.843508 14.476034 8.409282 9.655078 48 H 7.107346 9.824874 12.281518 6.083380 8.049635 6 7 8 9 10 6 N 0.000000 7 N 5.103218 0.000000 8 N 6.963774 2.256432 0.000000 9 N 7.600623 10.649599 12.757237 0.000000 10 C 3.181546 2.946483 4.380437 10.282213 0.000000 11 C 2.481473 4.441096 5.821830 10.018447 1.556813 12 C 3.542387 2.417775 3.596316 10.326862 1.549607 13 C 4.625549 3.312489 4.120318 11.714474 1.531715 14 C 3.005882 5.362953 6.863226 10.067700 2.545497 15 C 1.296140 4.891767 6.455072 8.858929 2.527482 16 C 5.494210 4.140867 4.273505 12.836688 2.570995 17 C 5.437150 3.609937 4.433656 12.073914 2.543585 18 C 1.375198 5.967510 7.768289 6.859862 4.373478 19 C 6.826185 5.034088 4.723732 14.127941 3.861135 20 C 6.779561 4.595397 4.869372 13.426092 3.838688 21 C 6.039350 2.199213 1.322424 12.292832 3.504599 22 C 2.313879 6.416321 7.924827 7.771260 4.749339 23 C 7.357386 5.200960 4.985939 14.373147 4.327580 24 C 2.447094 6.680381 8.640842 5.392371 5.469680 25 C 6.416090 1.323813 1.353091 11.770720 4.038211 26 C 3.732658 7.887026 9.767099 4.832299 6.770289 27 C 2.823597 6.444575 8.575417 4.834664 5.503635 28 C 4.867321 8.737893 10.700398 3.509381 7.860365 29 C 4.207657 7.456335 9.620821 3.511748 6.795075 30 C 5.060684 8.548549 10.636598 2.592396 7.874585 31 C 6.455771 9.677390 11.782400 1.163117 9.189412 32 H 3.327603 4.928404 5.928495 10.927492 2.141950 33 H 2.962256 2.713229 4.211472 9.347408 2.162824 34 H 3.982566 3.298021 3.918900 10.980889 2.202740 35 H 2.758503 5.284891 7.046354 9.259445 2.814432 36 H 4.038091 5.455709 6.747071 11.014364 2.760774 37 H 3.258824 6.373955 7.828261 10.149523 3.496716 38 H 3.740514 1.953306 4.042313 9.572346 1.929180 39 H 5.193230 3.523895 4.778981 11.347630 2.703758 40 H 7.570609 5.853353 5.242598 14.984727 4.725327 41 H 7.517227 5.192420 5.483862 13.818878 4.710509 42 H 6.371662 3.226844 2.152265 12.903576 3.902734 43 H 3.357240 7.251084 8.663002 7.742016 5.762910 44 H 7.132981 2.102480 2.148239 11.960920 4.873171 45 H 4.091739 8.321588 10.052715 5.636730 7.076939 46 H 2.444733 5.667342 7.853734 5.657752 4.703876 47 H 5.835234 9.704688 11.608610 3.487455 8.849239 48 H 4.841994 7.573402 9.788662 3.491752 7.115591 11 12 13 14 15 11 C 0.000000 12 C 2.547109 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529642 3.903106 3.068515 0.000000 15 C 1.502261 2.881084 3.850549 2.488144 0.000000 16 C 3.168111 3.068562 1.394853 3.851802 4.482295 17 C 3.550553 3.642474 1.395774 3.601653 4.884642 18 C 3.663710 4.373638 5.853221 4.278157 2.216762 19 C 4.447358 4.371852 2.449455 4.873490 5.823142 20 C 4.730509 4.799569 2.439733 4.669539 6.144465 21 C 4.799524 2.524810 3.397124 5.990144 5.388676 22 C 3.912754 4.485395 6.146256 4.781227 2.437354 23 C 5.070583 5.068842 2.795994 5.193440 6.515971 24 C 4.920836 5.486477 6.971306 5.317294 3.576347 25 C 5.569212 3.463472 4.003477 6.467328 6.133069 26 C 6.151739 6.646236 8.278817 6.580485 4.721861 27 C 5.191321 5.704677 6.952383 5.363938 4.109770 28 C 7.340062 7.765129 9.369785 7.652372 5.968856 29 C 6.552469 6.973242 8.216031 6.630078 5.495407 30 C 7.515825 7.910965 9.345828 7.677565 6.295675 31 C 8.889095 9.231040 10.638660 8.981216 7.706391 32 H 1.095297 2.815241 2.628977 2.157687 2.114854 33 H 2.845617 1.092639 3.454805 4.177581 2.610695 34 H 2.741916 1.088946 2.866479 4.219520 3.052873 35 H 2.160986 4.174180 3.533960 1.090877 2.732915 36 H 2.169506 4.237268 2.696318 1.093251 3.441287 37 H 2.165775 4.704278 4.012760 1.093144 2.734627 38 H 3.223607 2.413611 2.709339 3.775490 3.728411 39 H 3.728229 3.887081 2.129099 3.586928 4.898415 40 H 5.167063 5.049548 3.426738 5.665441 6.474275 41 H 5.611492 5.714216 3.426394 5.367354 6.999815 42 H 4.961069 2.863638 3.702397 6.235239 5.549646 43 H 4.950101 5.346893 7.144499 5.831239 3.498585 44 H 6.419991 4.446146 4.796313 7.181420 6.979363 45 H 6.339337 6.845354 8.564265 6.879386 4.850035 46 H 4.532377 5.080838 6.087453 4.612793 3.698055 47 H 8.283573 8.682851 10.364388 8.624600 6.868909 48 H 7.016638 7.394620 8.453149 6.966552 6.129114 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608745 6.747585 0.000000 19 C 1.385581 2.785608 7.972283 0.000000 20 C 2.760894 1.391686 8.091654 2.427681 0.000000 21 C 3.418190 4.103060 6.809815 4.130955 4.722908 22 C 6.634618 7.237744 1.373191 7.995889 8.515454 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866108 7.703990 1.467808 9.219247 9.080186 25 C 4.583473 4.098606 7.262502 5.181803 4.745925 26 C 9.093466 9.071743 2.508741 10.461129 10.444403 27 C 8.031944 7.449371 2.476685 9.332400 8.826357 28 C 10.276628 10.049840 3.777743 11.634807 11.433411 29 C 9.346404 8.606793 3.756700 10.627025 9.970108 30 C 10.394025 9.846143 4.267508 11.714318 11.222773 31 C 11.732659 11.054488 5.696758 13.036375 12.418701 32 H 2.754107 3.837005 4.316358 3.981999 4.808245 33 H 4.122629 4.470439 3.578366 5.447833 5.721386 34 H 2.913910 4.171446 4.667888 4.197611 5.168466 35 H 4.574480 3.812148 4.068037 5.598460 4.977178 36 H 3.397583 2.968702 5.339138 4.182328 3.826908 37 H 4.575663 4.603036 4.330641 5.541917 5.561459 38 H 3.983901 2.881595 4.847941 5.033949 4.193090 39 H 3.353242 1.084438 6.520215 3.869964 2.151083 40 H 2.154526 3.869361 8.638895 1.083796 3.413688 41 H 3.845355 2.167294 8.855331 3.403135 1.084567 42 H 3.321682 4.597426 7.073044 3.959609 5.097028 43 H 7.551609 8.273532 2.218442 8.904091 9.539431 44 H 5.464840 4.624640 7.983976 5.941406 5.158413 45 H 9.236167 9.481596 2.741123 10.608026 10.829781 46 H 7.248710 6.472831 2.661148 8.503908 7.838994 47 H 11.220533 11.088744 4.656949 12.588045 12.471321 48 H 9.671679 8.674388 4.626700 10.894557 10.001358 21 22 23 24 25 21 C 0.000000 22 C 6.830910 0.000000 23 C 4.712968 8.823591 0.000000 24 C 7.818139 2.537825 9.737702 0.000000 25 C 2.087147 7.641169 5.230759 7.970382 0.000000 26 C 8.919974 3.035042 11.051846 1.402921 9.145318 27 C 7.923324 3.766527 9.658378 1.403106 7.717727 28 C 9.957441 4.416210 12.139251 2.424540 9.969395 29 C 9.072237 4.950329 10.880106 2.424689 8.673061 30 C 10.029416 5.215545 12.065328 2.799978 9.757829 31 C 11.259743 6.621174 13.324543 4.229257 10.837085 32 H 4.794824 4.235886 4.841730 5.688579 5.922444 33 H 3.252365 3.764118 6.105017 4.580783 3.887729 34 H 2.648849 4.459145 5.152749 5.927750 4.131731 35 H 6.298036 4.864041 5.739786 4.855319 6.446912 36 H 5.964616 5.803992 4.337255 6.372015 6.411035 37 H 6.875159 4.702334 5.954262 5.378797 7.495195 38 H 3.676530 5.578216 5.086706 5.514823 3.138915 39 H 4.574341 7.202068 3.376877 7.304538 4.135085 40 H 4.612950 8.512984 2.163377 9.950803 5.907840 41 H 5.540612 9.384133 2.145529 9.744865 5.232626 42 H 1.080804 6.891297 4.799886 8.200878 3.147107 43 H 7.560203 1.081076 9.794800 2.946594 8.434240 44 H 3.132076 8.475682 5.778764 8.555218 1.081067 45 H 9.111662 2.745387 11.316578 2.163513 9.562203 46 H 7.258086 4.022665 8.734274 2.146586 6.942445 47 H 10.845738 5.084063 13.141087 3.409975 10.916991 48 H 9.366107 5.891503 11.014415 3.410213 8.734710 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812633 6.127964 8.077161 7.506245 8.384047 33 H 5.692817 4.836649 6.776279 6.072293 6.942402 34 H 6.976392 6.361832 8.189910 7.671561 8.499664 35 H 6.175523 4.653140 7.112687 5.833055 6.969403 36 H 7.656997 6.333566 8.709474 7.566430 8.673574 37 H 6.515667 5.584443 7.613293 6.829131 7.753748 38 H 6.857540 5.123455 7.696283 6.194164 7.411264 39 H 8.699353 6.870713 9.568411 7.934346 9.231987 40 H 11.136051 10.171218 12.359095 11.493731 12.526817 41 H 11.131778 9.360251 12.045732 10.422736 11.726779 42 H 9.237749 8.468702 10.358244 9.676464 10.560785 43 H 2.933856 4.309163 4.265563 5.311141 5.296187 44 H 9.732492 8.151846 10.447815 8.987529 10.109535 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395080 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254323 3.315313 0.000000 34 H 9.860564 2.586413 1.779276 0.000000 35 H 8.209477 3.061821 4.262399 4.716026 0.000000 36 H 9.948442 2.505692 4.735633 4.530749 1.776280 37 H 9.061009 2.487797 4.900107 4.856848 1.774644 38 H 8.573013 4.032778 2.551116 3.470924 3.471070 39 H 10.371387 4.285231 4.506255 4.628193 3.475853 40 H 13.875754 4.519560 6.127140 4.669937 6.483469 41 H 12.857391 5.783722 6.574139 6.173515 5.530220 42 H 11.839578 4.719925 3.649179 2.548087 6.703195 43 H 6.631097 5.175623 4.582821 5.225079 5.926549 44 H 11.093483 6.855920 4.776516 5.183204 7.044358 45 H 4.584412 6.847288 5.922216 7.009719 6.633315 46 H 4.601479 5.550358 4.326394 5.843862 3.811720 47 H 2.671109 8.960854 7.679302 9.041058 8.128110 48 H 2.673002 8.033462 6.550697 8.193992 6.060796 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968040 4.812841 0.000000 39 H 3.090793 4.641428 2.413445 0.000000 40 H 5.004395 6.210150 6.009133 4.953679 0.000000 41 H 4.483347 6.254667 4.749598 2.504938 4.301250 42 H 6.199531 7.012993 4.499669 5.237229 4.204085 43 H 6.850909 5.680140 6.555629 8.257513 9.355007 44 H 7.085535 8.241589 3.658948 4.495535 6.698014 45 H 7.966178 6.713320 7.401862 9.220404 11.195447 46 H 5.504439 4.984598 4.192147 5.839715 9.393587 47 H 9.695171 8.521340 8.735835 10.632242 13.276066 48 H 7.813672 7.251105 6.270396 7.896647 11.817923 41 42 43 44 45 41 H 0.000000 42 H 6.003690 0.000000 43 H 10.426749 7.554458 0.000000 44 H 5.441001 4.163721 9.271375 0.000000 45 H 11.588565 9.308000 2.291549 10.231673 0.000000 46 H 8.329005 7.866890 4.771089 7.348525 4.296628 47 H 13.103840 11.201864 4.726091 11.404301 2.462557 48 H 10.348266 10.060885 6.330377 8.927420 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3646905264 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3103466297 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" 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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1862. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 3427 3133. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1862. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1598 1396. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000101 -0.000000194 -0.000000483 2 9 0.000000292 -0.000000290 0.000000279 3 9 -0.000000281 0.000000905 0.000000869 4 8 0.000000038 0.000000433 0.000000158 5 7 0.000000139 -0.000000068 0.000000740 6 7 -0.000000075 0.000000132 -0.000000370 7 7 -0.000000161 -0.000000276 0.000000542 8 7 -0.000000265 -0.000000577 0.000000987 9 7 -0.000000175 -0.000000115 -0.000001093 10 6 -0.000000041 0.000000233 0.000000327 11 6 0.000000129 -0.000000065 -0.000000332 12 6 0.000000352 -0.000000311 0.000000368 13 6 -0.000000084 0.000000327 0.000000588 14 6 -0.000000390 0.000000247 -0.000000584 15 6 0.000000086 -0.000000806 -0.000000584 16 6 -0.000000039 0.000000120 0.000000597 17 6 -0.000000435 0.000000781 0.000000251 18 6 0.000000257 -0.000000297 -0.000000615 19 6 -0.000000234 0.000000330 0.000000338 20 6 -0.000000550 0.000000900 0.000000699 21 6 0.000000800 0.000000202 0.000001690 22 6 0.000000388 -0.000001332 -0.000000925 23 6 -0.000000005 0.000000703 0.000000901 24 6 -0.000000015 -0.000000375 -0.000000838 25 6 0.000000989 0.000000929 0.000002292 26 6 0.000000096 -0.000000744 -0.000001064 27 6 -0.000000112 -0.000000064 -0.000000529 28 6 0.000000049 -0.000000650 -0.000001095 29 6 -0.000000245 -0.000000001 -0.000000704 30 6 -0.000000065 -0.000000267 -0.000000933 31 6 -0.000000150 -0.000000200 -0.000001057 32 1 -0.000000031 -0.000000176 -0.000000251 33 1 0.000000254 -0.000000302 0.000000365 34 1 0.000000319 -0.000000525 0.000000401 35 1 -0.000000391 0.000000485 -0.000000591 36 1 -0.000000426 0.000000476 -0.000000499 37 1 -0.000000329 0.000000178 -0.000000951 38 1 -0.000000074 0.000000514 0.000000594 39 1 -0.000000379 0.000000900 0.000000444 40 1 0.000000158 0.000000146 0.000000643 41 1 -0.000000487 0.000001257 0.000000793 42 1 0.000000438 -0.000000405 0.000001259 43 1 0.000000489 -0.000001202 -0.000000877 44 1 0.000000080 0.000000506 0.000001713 45 1 0.000000306 -0.000001076 -0.000001100 46 1 -0.000000192 0.000000189 -0.000000503 47 1 0.000000208 -0.000000906 -0.000001229 48 1 -0.000000337 0.000000333 -0.000000632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002292 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000608 RMS 0.000000105 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= 5.46D-12 DEPred=-2.75D-11 R=-1.98D-01 Trust test=-1.98D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-2.76500057D-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= 2.19664416D-03 Quartic linear search produced a step of -0.53244. Iteration 1 RMS(Cart)= 0.00000960 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 -0.00000 0.00000 3.23879 R3 2.56084 -0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 -0.00000 0.00000 1.84523 R7 2.55202 -0.00000 -0.00000 0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 -0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 -0.00000 0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 -0.00000 0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 -0.00000 0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 -0.00000 0.00000 -0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 0.00000 2.49902 R14 2.55697 0.00000 -0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 0.00000 -0.00000 0.00000 -0.00000 2.19797 R16 2.94195 -0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 -0.00000 -0.00000 0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 -0.00000 -0.00000 0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 -0.00000 0.00000 2.06981 R22 2.06479 -0.00000 -0.00000 0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 -0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 0.00000 0.00000 -0.00000 0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 -0.00000 0.00000 2.04929 R32 2.59496 -0.00000 -0.00000 0.00000 -0.00000 2.59496 R33 2.77376 -0.00000 -0.00000 0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 -0.00000 0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 -0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 -0.00000 -0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 -0.00000 0.00000 -0.00000 2.04954 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 0.00000 2.04294 R40 2.65114 -0.00000 -0.00000 0.00000 -0.00000 2.65114 R41 2.65149 -0.00000 -0.00000 0.00000 -0.00000 2.65149 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 0.00000 2.61881 R44 2.05148 0.00000 0.00000 -0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 -0.00000 0.00000 -0.00000 0.00000 2.05021 R47 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 0.00000 0.00000 -0.00000 0.00000 2.05093 R49 2.64942 0.00000 0.00000 -0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 -0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 -0.00000 0.00000 2.70095 A1 1.56047 -0.00000 -0.00000 0.00000 -0.00000 1.56047 A2 1.86151 -0.00000 -0.00000 -0.00000 -0.00000 1.86151 A3 2.09060 -0.00000 -0.00000 -0.00000 -0.00000 2.09060 A4 1.91176 0.00000 0.00000 -0.00000 0.00000 1.91176 A5 2.26832 0.00000 0.00000 -0.00000 0.00000 2.26832 A6 1.95702 0.00000 -0.00000 0.00000 0.00000 1.95702 A7 1.78985 -0.00000 -0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 -0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 -0.00000 0.00000 -0.00000 -0.00000 1.90030 A11 1.93689 0.00000 0.00000 0.00000 0.00000 1.93689 A12 1.92264 0.00000 -0.00000 -0.00000 -0.00000 1.92264 A13 1.90726 -0.00000 0.00000 -0.00000 0.00000 1.90726 A14 1.91757 -0.00000 -0.00000 0.00000 -0.00000 1.91757 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.94453 -0.00000 -0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 0.00000 -0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 -0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88471 -0.00000 -0.00000 0.00000 -0.00000 1.88471 A21 1.91835 -0.00000 -0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 0.00000 -0.00000 -0.00000 -0.00000 1.90272 A23 1.88349 0.00000 -0.00000 0.00000 0.00000 1.88349 A24 1.89623 0.00000 0.00000 -0.00000 0.00000 1.89623 A25 1.95500 0.00000 -0.00000 0.00000 -0.00000 1.95500 A26 1.90749 -0.00000 0.00000 -0.00000 0.00000 1.90749 A27 2.14424 -0.00000 -0.00000 -0.00000 -0.00000 2.14424 A28 2.10457 0.00000 0.00000 0.00000 0.00000 2.10457 A29 2.03435 -0.00000 -0.00000 -0.00000 -0.00000 2.03435 A30 1.91942 -0.00000 -0.00000 0.00000 -0.00000 1.91942 A31 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A32 1.92369 0.00000 0.00000 -0.00000 0.00000 1.92369 A33 1.89949 -0.00000 -0.00000 -0.00000 -0.00000 1.89949 A34 1.89706 -0.00000 -0.00000 0.00000 -0.00000 1.89705 A35 1.89485 -0.00000 -0.00000 0.00000 -0.00000 1.89485 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12173 -0.00000 -0.00000 -0.00000 -0.00000 2.12173 A38 2.17768 0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04553 0.00000 -0.00000 0.00000 0.00000 2.04553 A41 2.15577 0.00000 -0.00000 0.00000 0.00000 2.15578 A42 2.13192 -0.00000 -0.00000 0.00000 -0.00000 2.13192 A43 2.05488 0.00000 -0.00000 0.00000 -0.00000 2.05488 A44 2.09637 0.00000 0.00000 -0.00000 0.00000 2.09637 A45 2.00160 -0.00000 0.00000 -0.00000 0.00000 2.00160 A46 2.07282 -0.00000 0.00000 -0.00000 0.00000 2.07282 A47 2.20865 0.00000 -0.00000 0.00000 -0.00000 2.20865 A48 2.04913 0.00000 -0.00000 0.00000 -0.00000 2.04913 A49 2.11211 -0.00000 -0.00000 0.00000 -0.00000 2.11211 A50 2.12194 0.00000 0.00000 -0.00000 0.00000 2.12194 A51 2.06741 0.00000 -0.00000 0.00000 0.00000 2.06741 A52 2.12322 -0.00000 -0.00000 0.00000 -0.00000 2.12322 A53 2.09256 0.00000 0.00000 -0.00000 0.00000 2.09256 A54 1.92807 -0.00000 -0.00000 0.00000 -0.00000 1.92807 A55 2.14072 0.00000 0.00000 -0.00000 0.00000 2.14072 A56 2.21437 0.00000 -0.00000 0.00000 -0.00000 2.21437 A57 1.92199 0.00000 -0.00000 0.00000 0.00000 1.92199 A58 2.11025 0.00000 0.00000 -0.00000 0.00000 2.11025 A59 2.25088 -0.00000 -0.00000 0.00000 -0.00000 2.25088 A60 2.06926 -0.00000 0.00000 -0.00000 0.00000 2.06926 A61 2.08615 -0.00000 -0.00000 0.00000 -0.00000 2.08615 A62 2.12777 0.00000 0.00000 -0.00000 0.00000 2.12777 A63 2.12607 -0.00000 -0.00000 0.00000 -0.00000 2.12607 A64 2.08080 0.00000 0.00000 -0.00000 0.00000 2.08080 A65 2.07631 0.00000 0.00000 -0.00000 0.00000 2.07631 A66 2.00532 0.00000 0.00000 0.00000 0.00000 2.00532 A67 2.12209 -0.00000 0.00000 -0.00000 0.00000 2.12209 A68 2.15574 -0.00000 -0.00000 0.00000 -0.00000 2.15574 A69 2.10797 0.00000 -0.00000 0.00000 -0.00000 2.10797 A70 2.09860 0.00000 -0.00000 0.00000 -0.00000 2.09860 A71 2.07653 -0.00000 0.00000 -0.00000 0.00000 2.07653 A72 2.10719 0.00000 -0.00000 0.00000 -0.00000 2.10719 A73 2.07171 0.00000 0.00000 -0.00000 0.00000 2.07171 A74 2.10427 -0.00000 -0.00000 0.00000 -0.00000 2.10427 A75 2.09013 -0.00000 -0.00000 0.00000 -0.00000 2.09013 A76 2.10304 -0.00000 -0.00000 -0.00000 -0.00000 2.10304 A77 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A78 2.09068 0.00000 -0.00000 0.00000 0.00000 2.09068 A79 2.10278 -0.00000 -0.00000 -0.00000 -0.00000 2.10278 A80 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A81 2.09405 -0.00000 0.00000 -0.00000 0.00000 2.09405 A82 2.09328 0.00000 0.00000 -0.00000 0.00000 2.09328 A83 2.09586 -0.00000 -0.00000 0.00000 -0.00000 2.09586 A84 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 A85 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D1 0.00527 -0.00000 -0.00001 -0.00000 -0.00001 0.00526 D2 -3.12107 -0.00000 -0.00000 -0.00000 -0.00000 -3.12107 D3 -0.00478 0.00000 0.00001 0.00000 0.00001 -0.00478 D4 3.12494 0.00000 -0.00000 0.00000 0.00000 3.12494 D5 -2.84355 0.00000 0.00000 0.00000 0.00000 -2.84355 D6 -0.75947 0.00000 0.00000 -0.00000 0.00000 -0.75946 D7 1.35325 0.00000 0.00000 -0.00000 0.00000 1.35325 D8 3.00371 0.00000 0.00001 -0.00000 0.00000 3.00371 D9 0.01494 0.00000 0.00000 0.00000 0.00000 0.01494 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-3.14053 -0.00000 0.00000 0.00000 0.00000 -3.14053 D119 3.13304 -0.00000 -0.00000 0.00000 -0.00000 3.13304 D120 -0.00560 -0.00000 -0.00000 0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 -0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 -0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.136191D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664391 2.622768 2 9 0 -3.555853 -0.969134 1.768335 3 9 0 -6.961811 -0.892983 -1.449289 4 8 0 -0.770954 0.251598 -1.224662 5 7 0 -2.109164 1.983783 0.749149 6 7 0 1.548944 -1.080074 0.259549 7 7 0 -1.832920 2.689719 -0.368487 8 7 0 -3.694817 3.487531 0.625658 9 7 0 8.590534 0.979988 -1.725808 10 6 0 -1.492861 -0.226082 -0.115077 11 6 0 -0.877928 -1.596627 0.293740 12 6 0 -1.355129 0.789130 1.047531 13 6 0 -2.971501 -0.419447 -0.464914 14 6 0 -0.803466 -2.546278 -0.903100 15 6 0 0.481907 -1.425984 0.908977 16 6 0 -3.932427 -0.776907 0.480843 17 6 0 -3.422347 -0.231623 -1.772449 18 6 0 2.645810 -0.977207 1.082635 19 6 0 -5.275402 -0.941796 0.182405 20 6 0 -4.759810 -0.387367 -2.124196 21 6 0 -3.227287 2.461606 1.316816 22 6 0 2.399119 -1.256206 2.404360 23 6 0 -5.667103 -0.739843 -1.134733 24 6 0 3.931035 -0.573823 0.499592 25 6 0 -2.812048 3.580255 -0.395605 26 6 0 5.129827 -0.655451 1.223762 27 6 0 3.964130 -0.089751 -0.816950 28 6 0 6.329465 -0.255655 0.656736 29 6 0 5.158993 0.311266 -1.394570 30 6 0 6.349584 0.232042 -0.658458 31 6 0 7.584884 0.644215 -1.247515 32 1 0 -1.542632 -2.019850 1.054481 33 1 0 -0.300452 1.052195 1.158492 34 1 0 -1.726035 0.385124 1.988282 35 1 0 -0.126062 -2.143092 -1.657140 36 1 0 -1.792345 -2.676700 -1.350656 37 1 0 -0.432890 -3.524753 -0.586518 38 1 0 -0.969628 1.204767 -1.298561 39 1 0 -2.689632 0.037798 -2.525142 40 1 0 -5.988799 -1.215300 0.951089 41 1 0 -5.101275 -0.239678 -3.142958 42 1 0 -3.649761 2.040199 2.217965 43 1 0 3.081133 -1.233112 3.242841 44 1 0 -2.880763 4.322625 -1.178466 45 1 0 5.131360 -1.046985 2.236291 46 1 0 3.035152 -0.032140 -1.374389 47 1 0 7.254498 -0.322839 1.220375 48 1 0 5.179389 0.688055 -2.412251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443492 0.000000 3 F 8.753987 4.686091 0.000000 4 O 4.558923 4.266601 6.299780 0.000000 5 N 4.998833 3.442581 6.054510 2.947405 0.000000 6 N 2.562469 5.324256 8.682631 3.059111 4.796737 7 N 5.879783 4.574026 6.348969 2.793787 1.350469 8 N 7.090674 4.602921 5.845302 4.737502 2.188791 9 N 9.348452 12.788387 15.667160 9.403145 11.027989 10 C 3.819707 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367645 2.394352 3.813485 12 C 3.595582 2.907617 6.363842 2.406878 1.443882 13 C 4.992523 2.372978 4.137125 2.422793 2.827205 14 C 3.952139 4.147238 6.399759 2.816481 4.995620 15 C 1.750776 4.153399 7.826522 2.989374 4.285523 16 C 5.224040 1.355136 3.593891 3.736507 3.319290 17 C 6.226582 3.619240 3.615195 2.750174 3.604293 18 C 2.538183 6.239462 9.936001 4.302076 5.611457 19 C 6.539887 2.339395 2.347080 4.867657 4.348019 20 C 7.383136 4.115795 2.357955 4.138649 4.572132 21 C 5.877048 3.475889 5.731603 4.168551 1.341924 22 C 1.713894 5.995719 10.129638 5.049024 5.793261 23 C 7.492604 3.596909 1.341143 4.996331 4.860666 24 C 3.977812 7.603912 11.070415 5.075733 6.564117 25 C 7.021216 5.092428 6.191982 3.991662 2.086440 26 C 4.708228 8.708387 12.385852 6.452653 7.719702 27 C 4.964740 8.000448 10.973660 4.764847 6.605838 28 C 6.082119 9.973176 13.472177 7.362942 8.731213 29 C 6.284175 9.359057 12.180603 5.932681 7.760087 30 C 6.762410 10.268877 13.382239 7.143040 8.752163 31 C 8.187733 11.653938 14.629081 8.365088 9.987776 32 H 2.799489 2.380474 6.075047 3.308996 4.055029 33 H 3.259624 3.880118 7.413362 2.557684 2.075297 34 H 3.275447 2.287056 6.392480 3.354552 2.058628 35 H 4.394585 4.987538 6.952225 2.517431 5.172428 36 H 4.823998 3.969113 5.469438 3.103876 5.121490 37 H 3.893220 4.672197 7.092065 3.844780 5.910826 38 H 5.153866 4.562922 6.350554 0.976454 2.469519 39 H 6.420448 4.494241 4.502813 2.327721 3.852893 40 H 6.956523 2.578316 2.610068 5.840512 5.032542 41 H 8.336566 5.200119 2.599406 4.761606 5.389341 42 H 5.765099 3.044186 5.746476 4.830974 2.129329 43 H 2.451459 6.803929 11.090198 6.082887 6.595915 44 H 7.966708 6.094432 6.628036 4.585487 3.127499 45 H 4.442547 8.700157 12.643259 6.964325 7.988888 46 H 4.885520 7.361795 10.034238 3.819603 5.919235 47 H 6.788877 10.843508 14.476036 8.409284 9.655088 48 H 7.107345 9.824868 12.281519 6.083374 8.049619 6 7 8 9 10 6 N 0.000000 7 N 5.103213 0.000000 8 N 6.963770 2.256432 0.000000 9 N 7.600623 10.649596 12.757233 0.000000 10 C 3.181545 2.946482 4.380436 10.282213 0.000000 11 C 2.481472 4.441095 5.821829 10.018447 1.556813 12 C 3.542384 2.417774 3.596316 10.326861 1.549607 13 C 4.625549 3.312489 4.120317 11.714474 1.531716 14 C 3.005884 5.362952 6.863225 10.067702 2.545497 15 C 1.296140 4.891765 6.455070 8.858929 2.527481 16 C 5.494208 4.140869 4.273508 12.836687 2.570995 17 C 5.437152 3.609934 4.433651 12.073917 2.543586 18 C 1.375198 5.967507 7.768286 6.859862 4.373477 19 C 6.826183 5.034090 4.723734 14.127941 3.861135 20 C 6.779562 4.595396 4.869368 13.426096 3.838689 21 C 6.039346 2.199213 1.322424 12.292829 3.504600 22 C 2.313879 6.416321 7.924827 7.771259 4.749340 23 C 7.357385 5.200960 4.985938 14.373148 4.327580 24 C 2.447093 6.680378 8.640839 5.392371 5.469679 25 C 6.416085 1.323813 1.353091 11.770714 4.038212 26 C 3.732657 7.887032 9.767106 4.832299 6.770291 27 C 2.823599 6.444561 8.575402 4.834664 5.503631 28 C 4.867320 8.737897 10.700404 3.509381 7.860366 29 C 4.207658 7.456322 9.620807 3.511748 6.795072 30 C 5.060684 8.548546 10.636594 2.592396 7.874584 31 C 6.455771 9.677387 11.782396 1.163117 9.189411 32 H 3.327603 4.928403 5.928494 10.927492 2.141949 33 H 2.962252 2.713229 4.211471 9.347407 2.162824 34 H 3.982564 3.298021 3.918900 10.980889 2.202739 35 H 2.758505 5.284890 7.046353 9.259448 2.814432 36 H 4.038092 5.455709 6.747071 11.014366 2.760775 37 H 3.258827 6.373954 7.828260 10.149524 3.496716 38 H 3.740509 1.953304 4.042312 9.572343 1.929180 39 H 5.193233 3.523891 4.778975 11.347634 2.703758 40 H 7.570607 5.853356 5.242602 14.984725 4.725327 41 H 7.517230 5.192417 5.483856 13.818883 4.710510 42 H 6.371659 3.226844 2.152265 12.903573 3.902734 43 H 3.357239 7.251084 8.663003 7.742014 5.762911 44 H 7.132976 2.102480 2.148238 11.960913 4.873172 45 H 4.091737 8.321600 10.052730 5.636731 7.076943 46 H 2.444736 5.667317 7.853709 5.657752 4.703869 47 H 5.835232 9.704698 11.608622 3.487455 8.849242 48 H 4.841995 7.573382 9.788640 3.491752 7.115587 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851801 4.482293 17 C 3.550555 3.642473 1.395775 3.601657 4.884644 18 C 3.663710 4.373637 5.853220 4.278158 2.216762 19 C 4.447357 4.371851 2.449455 4.873489 5.823140 20 C 4.730511 4.799568 2.439733 4.669543 6.144466 21 C 4.799524 2.524810 3.397125 5.990145 5.388675 22 C 3.912754 4.485395 6.146256 4.781227 2.437355 23 C 5.070583 5.068841 2.795994 5.193441 6.515971 24 C 4.920836 5.486475 6.971306 5.317294 3.576347 25 C 5.569212 3.463472 4.003479 6.467330 6.133067 26 C 6.151737 6.646242 8.278818 6.580481 4.721860 27 C 5.191323 5.704668 6.952381 5.363946 4.109771 28 C 7.340061 7.765133 9.369786 7.652369 5.968855 29 C 6.552470 6.973235 8.216029 6.630084 5.495407 30 C 7.515825 7.910964 9.345828 7.677566 6.295675 31 C 8.889096 9.231038 10.638660 8.981218 7.706391 32 H 1.095297 2.815239 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741915 1.088946 2.866477 4.219519 3.052871 35 H 2.160986 4.174180 3.533961 1.090877 2.732916 36 H 2.169506 4.237268 2.696320 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709342 3.775491 3.728408 39 H 3.728232 3.887080 2.129099 3.586933 4.898418 40 H 5.167061 5.049547 3.426738 5.665438 6.474272 41 H 5.611494 5.714215 3.426394 5.367358 6.999817 42 H 4.961069 2.863638 3.702396 6.235240 5.549645 43 H 4.950102 5.346894 7.144500 5.831238 3.498585 44 H 6.419991 4.446146 4.796315 7.181422 6.979361 45 H 6.339334 6.845364 8.564267 6.879376 4.850032 46 H 4.532380 5.080822 6.087449 4.612807 3.698057 47 H 8.283571 8.682859 10.364390 8.624593 6.868907 48 H 7.016641 7.394609 8.453146 6.966563 6.129115 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418193 4.103058 6.809813 4.130957 4.722906 22 C 6.634616 7.237746 1.373191 7.995888 8.515455 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866107 7.703992 1.467808 9.219246 9.080188 25 C 4.583479 4.098607 7.262498 5.181810 4.745928 26 C 9.093466 9.071746 2.508741 10.461128 10.444405 27 C 8.031940 7.449372 2.476685 9.332398 8.826358 28 C 10.276628 10.049843 3.777743 11.634807 11.433414 29 C 9.346402 8.606795 3.756700 10.627023 9.970110 30 C 10.394024 9.846145 4.267508 11.714318 11.222775 31 C 11.732658 11.054491 5.696758 13.036374 12.418704 32 H 2.754104 3.837006 4.316358 3.981996 4.808246 33 H 4.122629 4.470439 3.578364 5.447832 5.721386 34 H 2.913907 4.171444 4.667888 4.197608 5.168463 35 H 4.574479 3.812152 4.068038 5.598460 4.977181 36 H 3.397581 2.968706 5.339139 4.182327 3.826912 37 H 4.575661 4.603040 4.330642 5.541916 5.561463 38 H 3.983904 2.881600 4.847937 5.033953 4.193095 39 H 3.353242 1.084438 6.520218 3.869964 2.151084 40 H 2.154526 3.869361 8.638893 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321684 4.597423 7.073043 3.959610 5.097024 43 H 7.551608 8.273534 2.218441 8.904090 9.539432 44 H 5.464846 4.624641 7.983972 5.941414 5.158416 45 H 9.236167 9.481599 2.741122 10.608026 10.829783 46 H 7.248705 6.472831 2.661148 8.503905 7.838994 47 H 11.220534 11.088748 4.656949 12.588046 12.471324 48 H 9.671675 8.674388 4.626699 10.894554 10.001359 21 22 23 24 25 21 C 0.000000 22 C 6.830910 0.000000 23 C 4.712968 8.823591 0.000000 24 C 7.818136 2.537824 9.737702 0.000000 25 C 2.087147 7.641167 5.230764 7.970377 0.000000 26 C 8.919981 3.035042 11.051847 1.402921 9.145323 27 C 7.923311 3.766526 9.658377 1.403105 7.717711 28 C 9.957446 4.416210 12.139253 2.424540 9.969398 29 C 9.072225 4.950328 10.880106 2.424689 8.673046 30 C 10.029412 5.215544 12.065329 2.799978 9.757824 31 C 11.259740 6.621174 13.324545 4.229256 10.837079 32 H 4.794824 4.235886 4.841729 5.688578 5.922444 33 H 3.252364 3.764119 6.105016 4.580782 3.887727 34 H 2.648849 4.459146 5.152746 5.927750 4.131731 35 H 6.298036 4.864041 5.739787 4.855320 6.446914 36 H 5.964617 5.803992 4.337256 6.372016 6.411038 37 H 6.875160 4.702333 5.954263 5.378798 7.495197 38 H 3.676529 5.578214 5.086710 5.514819 3.138915 39 H 4.574337 7.202071 3.376877 7.304542 4.135084 40 H 4.612954 8.512981 2.163377 9.950801 5.907849 41 H 5.540609 9.384135 2.145529 9.744868 5.232628 42 H 1.080805 6.891298 4.799884 8.200877 3.147107 43 H 7.560204 1.081076 9.794800 2.946593 8.434239 44 H 3.132076 8.475681 5.778770 8.555213 1.081067 45 H 9.111675 2.745389 11.316579 2.163513 9.562216 46 H 7.258064 4.022664 8.734273 2.146586 6.942418 47 H 10.845748 5.084063 13.141088 3.409975 10.917000 48 H 9.366089 5.891502 11.014415 3.410213 8.734687 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812631 6.127965 8.077159 7.506246 8.384047 33 H 5.692824 4.836638 6.776284 6.072284 6.942401 34 H 6.976398 6.361824 8.189915 7.671555 8.499664 35 H 6.175519 4.653149 7.112684 5.833063 6.969405 36 H 7.656992 6.333573 8.709471 7.566437 8.673576 37 H 6.515660 5.584454 7.613287 6.829140 7.753749 38 H 6.857541 5.123445 7.696283 6.194155 7.411260 39 H 8.699357 6.870716 9.568416 7.934349 9.231991 40 H 11.136050 10.171214 12.359093 11.493728 12.526816 41 H 11.131781 9.360254 12.045736 10.422740 11.726783 42 H 9.237756 8.468691 10.358250 9.676454 10.560783 43 H 2.933857 4.309160 4.265563 5.311138 5.296185 44 H 9.732496 8.151829 10.447819 8.987512 10.109529 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254322 3.315311 0.000000 34 H 9.860564 2.586411 1.779276 0.000000 35 H 8.209479 3.061822 4.262400 4.716025 0.000000 36 H 9.948444 2.505693 4.735634 4.530748 1.776280 37 H 9.061010 2.487798 4.900107 4.856846 1.774644 38 H 8.573009 4.032778 2.551114 3.470922 3.471072 39 H 10.371391 4.285234 4.506256 4.628191 3.475859 40 H 13.875752 4.519556 6.127139 4.669934 6.483467 41 H 12.857395 5.783723 6.574139 6.173512 5.530225 42 H 11.839576 4.719925 3.649179 2.548087 6.703195 43 H 6.631095 5.175623 4.582822 5.225081 5.926549 44 H 11.093477 6.855920 4.776515 5.183204 7.044360 45 H 4.584412 6.847285 5.922228 7.009730 6.633306 46 H 4.601479 5.550361 4.326375 5.843849 3.811737 47 H 2.671109 8.960852 7.679311 9.041066 8.128104 48 H 2.673002 8.033464 6.550684 8.193982 6.060808 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812842 0.000000 39 H 3.090799 4.641434 2.413449 0.000000 40 H 5.004393 6.210147 6.009137 4.953679 0.000000 41 H 4.483352 6.254672 4.749604 2.504938 4.301250 42 H 6.199532 7.012993 4.499668 5.237225 4.204087 43 H 6.850909 5.680139 6.555627 8.257516 9.355005 44 H 7.085539 8.241591 3.658948 4.495533 6.698022 45 H 7.966170 6.713306 7.401866 9.220408 11.195446 46 H 5.504452 4.984617 4.192129 5.839715 9.393583 47 H 9.695165 8.521330 8.735838 10.632247 13.276065 48 H 7.813682 7.251119 6.270383 7.896649 11.817920 41 42 43 44 45 41 H 0.000000 42 H 6.003685 0.000000 43 H 10.426752 7.554460 0.000000 44 H 5.441003 4.163721 9.271374 0.000000 45 H 11.588568 9.308014 2.291553 10.231686 0.000000 46 H 8.329007 7.866871 4.771086 7.348497 4.296628 47 H 13.103844 11.201875 4.726092 11.404310 2.462558 48 H 10.348269 10.060869 6.330373 8.927394 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864660 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3649600280 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3106161152 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-75410.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 0.000001 -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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2504 964. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1461 484. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000343 -0.000000963 -0.000000592 2 9 0.000000217 -0.000000266 0.000000311 3 9 -0.000000288 0.000000901 0.000000880 4 8 -0.000000219 0.000000379 0.000000179 5 7 0.000000244 -0.000000057 0.000000823 6 7 0.000000033 -0.000000281 -0.000000515 7 7 0.000000144 0.000000245 0.000001205 8 7 0.000000353 0.000000215 0.000001638 9 7 -0.000000193 -0.000000126 -0.000001095 10 6 -0.000000009 0.000000155 0.000000267 11 6 -0.000000028 -0.000000034 -0.000000318 12 6 0.000000254 -0.000000169 0.000000457 13 6 -0.000000039 0.000000330 0.000000368 14 6 -0.000000321 0.000000301 -0.000000567 15 6 0.000000021 -0.000000194 -0.000000461 16 6 0.000000010 0.000000108 0.000000481 17 6 -0.000000300 0.000000756 0.000000461 18 6 0.000000170 -0.000000546 -0.000000691 19 6 -0.000000071 0.000000318 0.000000532 20 6 -0.000000417 0.000000923 0.000000682 21 6 0.000000480 -0.000000265 0.000001256 22 6 0.000000286 -0.000000755 -0.000000771 23 6 -0.000000161 0.000000719 0.000000769 24 6 0.000000030 -0.000000450 -0.000000802 25 6 0.000000205 0.000000178 0.000001432 26 6 0.000000101 -0.000000736 -0.000001030 27 6 -0.000000149 -0.000000074 -0.000000579 28 6 0.000000070 -0.000000697 -0.000000975 29 6 -0.000000306 0.000000017 -0.000000765 30 6 -0.000000105 -0.000000283 -0.000000937 31 6 -0.000000019 -0.000000147 -0.000001089 32 1 0.000000043 -0.000000222 -0.000000311 33 1 0.000000242 -0.000000328 0.000000371 34 1 0.000000346 -0.000000465 0.000000393 35 1 -0.000000401 0.000000481 -0.000000587 36 1 -0.000000407 0.000000503 -0.000000466 37 1 -0.000000332 0.000000181 -0.000000937 38 1 -0.000000113 0.000000438 0.000000512 39 1 -0.000000370 0.000000914 0.000000457 40 1 0.000000100 0.000000141 0.000000640 41 1 -0.000000505 0.000001256 0.000000774 42 1 0.000000483 -0.000000392 0.000001217 43 1 0.000000443 -0.000001148 -0.000000847 44 1 0.000000113 0.000000546 0.000001730 45 1 0.000000311 -0.000001020 -0.000001118 46 1 -0.000000187 0.000000167 -0.000000492 47 1 0.000000215 -0.000000876 -0.000001241 48 1 -0.000000318 0.000000322 -0.000000649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001730 RMS 0.000000589 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 0.000000024 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= -1.91D-11 DEPred=-3.14D-11 R= 6.09D-01 Trust test= 6.09D-01 RLast= 3.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-8.45852044D-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= 2.19664421D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 -0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59496 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 -0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 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 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.152643D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664393 2.622768 2 9 0 -3.555854 -0.969135 1.768335 3 9 0 -6.961810 -0.892985 -1.449291 4 8 0 -0.770955 0.251598 -1.224662 5 7 0 -2.109165 1.983783 0.749148 6 7 0 1.548945 -1.080075 0.259549 7 7 0 -1.832921 2.689719 -0.368488 8 7 0 -3.694815 3.487535 0.625659 9 7 0 8.590534 0.979988 -1.725809 10 6 0 -1.492861 -0.226082 -0.115076 11 6 0 -0.877928 -1.596627 0.293741 12 6 0 -1.355131 0.789130 1.047531 13 6 0 -2.971501 -0.419448 -0.464914 14 6 0 -0.803466 -2.546277 -0.903099 15 6 0 0.481908 -1.425984 0.908978 16 6 0 -3.932428 -0.776909 0.480843 17 6 0 -3.422346 -0.231624 -1.772449 18 6 0 2.645811 -0.977207 1.082635 19 6 0 -5.275403 -0.941797 0.182405 20 6 0 -4.759810 -0.387368 -2.124197 21 6 0 -3.227286 2.461609 1.316817 22 6 0 2.399120 -1.256204 2.404361 23 6 0 -5.667103 -0.739844 -1.134733 24 6 0 3.931035 -0.573824 0.499592 25 6 0 -2.812048 3.580256 -0.395606 26 6 0 5.129827 -0.655453 1.223761 27 6 0 3.964130 -0.089750 -0.816950 28 6 0 6.329466 -0.255657 0.656735 29 6 0 5.158993 0.311268 -1.394569 30 6 0 6.349584 0.232042 -0.658458 31 6 0 7.584884 0.644215 -1.247515 32 1 0 -1.542631 -2.019851 1.054482 33 1 0 -0.300453 1.052195 1.158493 34 1 0 -1.726038 0.385125 1.988282 35 1 0 -0.126062 -2.143091 -1.657140 36 1 0 -1.792345 -2.676700 -1.350656 37 1 0 -0.432890 -3.524752 -0.586518 38 1 0 -0.969629 1.204766 -1.298561 39 1 0 -2.689632 0.037797 -2.525142 40 1 0 -5.988799 -1.215302 0.951088 41 1 0 -5.101275 -0.239679 -3.142958 42 1 0 -3.649760 2.040203 2.217967 43 1 0 3.081133 -1.233108 3.242841 44 1 0 -2.880763 4.322626 -1.178467 45 1 0 5.131361 -1.046988 2.236290 46 1 0 3.035152 -0.032137 -1.374388 47 1 0 7.254499 -0.322842 1.220373 48 1 0 5.179389 0.688058 -2.412250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443494 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558924 4.266601 6.299780 0.000000 5 N 4.998836 3.442583 6.054510 2.947405 0.000000 6 N 2.562469 5.324258 8.682632 3.059112 4.796739 7 N 5.879785 4.574027 6.348969 2.793787 1.350469 8 N 7.090677 4.602926 5.845308 4.737503 2.188791 9 N 9.348452 12.788388 15.667160 9.403147 11.027990 10 C 3.819708 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120812 6.367645 2.394352 3.813486 12 C 3.595585 2.907617 6.363842 2.406878 1.443882 13 C 4.992524 2.372978 4.137125 2.422793 2.827205 14 C 3.952139 4.147238 6.399759 2.816481 4.995620 15 C 1.750776 4.153400 7.826523 2.989375 4.285524 16 C 5.224042 1.355136 3.593891 3.736507 3.319291 17 C 6.226582 3.619240 3.615195 2.750173 3.604292 18 C 2.538183 6.239463 9.936002 4.302077 5.611459 19 C 6.539888 2.339395 2.347080 4.867656 4.348020 20 C 7.383137 4.115795 2.357955 4.138648 4.572132 21 C 5.877050 3.475893 5.731607 4.168552 1.341924 22 C 1.713894 5.995720 10.129638 5.049024 5.793261 23 C 7.492605 3.596909 1.341143 4.996330 4.860666 24 C 3.977812 7.603913 11.070415 5.075734 6.564118 25 C 7.021218 5.092430 6.191983 3.991662 2.086440 26 C 4.708228 8.708388 12.385852 6.452654 7.719704 27 C 4.964740 8.000449 10.973660 4.764847 6.605839 28 C 6.082118 9.973177 13.472177 7.362943 8.731215 29 C 6.284175 9.359058 12.180603 5.932681 7.760087 30 C 6.762410 10.268878 13.382239 7.143041 8.752164 31 C 8.187733 11.653939 14.629081 8.365089 9.987777 32 H 2.799489 2.380474 6.075048 3.308996 4.055030 33 H 3.259626 3.880118 7.413362 2.557685 2.075297 34 H 3.275450 2.287056 6.392479 3.354552 2.058627 35 H 4.394585 4.987538 6.952225 2.517431 5.172428 36 H 4.823998 3.969112 5.469438 3.103875 5.121489 37 H 3.893220 4.672197 7.092065 3.844780 5.910826 38 H 5.153867 4.562922 6.350552 0.976455 2.469518 39 H 6.420448 4.494241 4.502813 2.327720 3.852892 40 H 6.956525 2.578315 2.610068 5.840512 5.032542 41 H 8.336567 5.200119 2.599406 4.761605 5.389341 42 H 5.765102 3.044192 5.746482 4.830975 2.129330 43 H 2.451459 6.803929 11.090199 6.082887 6.595914 44 H 7.966710 6.094434 6.628038 4.585487 3.127499 45 H 4.442547 8.700158 12.643260 6.964326 7.988891 46 H 4.885520 7.361796 10.034238 3.819603 5.919235 47 H 6.788877 10.843510 14.476036 8.409286 9.655091 48 H 7.107345 9.824869 12.281519 6.083375 8.049618 6 7 8 9 10 6 N 0.000000 7 N 5.103215 0.000000 8 N 6.963772 2.256432 0.000000 9 N 7.600624 10.649597 12.757232 0.000000 10 C 3.181546 2.946482 4.380438 10.282214 0.000000 11 C 2.481472 4.441095 5.821832 10.018447 1.556813 12 C 3.542386 2.417774 3.596316 10.326862 1.549607 13 C 4.625549 3.312489 4.120322 11.714475 1.531715 14 C 3.005883 5.362951 6.863228 10.067702 2.545497 15 C 1.296140 4.891765 6.455072 8.858929 2.527482 16 C 5.494209 4.140869 4.273513 12.836688 2.570995 17 C 5.437152 3.609934 4.433656 12.073917 2.543586 18 C 1.375198 5.967508 7.768287 6.859862 4.373478 19 C 6.826184 5.034091 4.723740 14.127941 3.861135 20 C 6.779563 4.595395 4.869374 13.426096 3.838689 21 C 6.039348 2.199213 1.322424 12.292829 3.504601 22 C 2.313879 6.416321 7.924827 7.771259 4.749340 23 C 7.357386 5.200960 4.985944 14.373149 4.327580 24 C 2.447093 6.680379 8.640840 5.392371 5.469680 25 C 6.416087 1.323813 1.353091 11.770714 4.038212 26 C 3.732657 7.887034 9.767107 4.832300 6.770291 27 C 2.823599 6.444561 8.575402 4.834664 5.503632 28 C 4.867320 8.737899 10.700404 3.509382 7.860367 29 C 4.207658 7.456322 9.620806 3.511749 6.795073 30 C 5.060684 8.548547 10.636594 2.592396 7.874585 31 C 6.455771 9.677388 11.782396 1.163117 9.189412 32 H 3.327603 4.928403 5.928497 10.927492 2.141950 33 H 2.962255 2.713230 4.211470 9.347409 2.162824 34 H 3.982567 3.298021 3.918900 10.980891 2.202739 35 H 2.758504 5.284889 7.046355 9.259448 2.814432 36 H 4.038092 5.455708 6.747074 11.014367 2.760775 37 H 3.258825 6.373953 7.828263 10.149524 3.496716 38 H 3.740511 1.953303 4.042313 9.572345 1.929180 39 H 5.193233 3.523889 4.778978 11.347634 2.703758 40 H 7.570607 5.853357 5.242608 14.984726 4.725327 41 H 7.517230 5.192417 5.483861 13.818883 4.710510 42 H 6.371662 3.226844 2.152265 12.903574 3.902736 43 H 3.357239 7.251083 8.663001 7.742014 5.762910 44 H 7.132978 2.102480 2.148238 11.960913 4.873173 45 H 4.091736 8.321603 10.052731 5.636731 7.076943 46 H 2.444736 5.667316 7.853708 5.657752 4.703869 47 H 5.835232 9.704701 11.608623 3.487455 8.849243 48 H 4.841996 7.573381 9.788639 3.491753 7.115587 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529643 3.903106 3.068515 0.000000 15 C 1.502261 2.881083 3.850549 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482294 17 C 3.550555 3.642472 1.395775 3.601656 4.884644 18 C 3.663710 4.373638 5.853221 4.278158 2.216762 19 C 4.447357 4.371851 2.449455 4.873489 5.823141 20 C 4.730511 4.799567 2.439733 4.669542 6.144467 21 C 4.799526 2.524810 3.397128 5.990147 5.388676 22 C 3.912754 4.485396 6.146256 4.781227 2.437355 23 C 5.070583 5.068841 2.795994 5.193440 6.515971 24 C 4.920836 5.486477 6.971306 5.317294 3.576347 25 C 5.569213 3.463472 4.003481 6.467331 6.133068 26 C 6.151737 6.646244 8.278819 6.580480 4.721860 27 C 5.191323 5.704669 6.952381 5.363946 4.109771 28 C 7.340061 7.765135 9.369787 7.652368 5.968855 29 C 6.552470 6.973236 8.216029 6.630085 5.495407 30 C 7.515826 7.910965 9.345829 7.677566 6.295675 31 C 8.889096 9.231040 10.638661 8.981218 7.706391 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177582 2.610693 34 H 2.741915 1.088946 2.866476 4.219519 3.052873 35 H 2.160986 4.174180 3.533960 1.090877 2.732916 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704278 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709341 3.775491 3.728409 39 H 3.728232 3.887079 2.129099 3.586933 4.898417 40 H 5.167061 5.049547 3.426738 5.665438 6.474273 41 H 5.611494 5.714214 3.426394 5.367358 6.999817 42 H 4.961072 2.863639 3.702401 6.235243 5.549647 43 H 4.950101 5.346894 7.144499 5.831239 3.498585 44 H 6.419992 4.446146 4.796317 7.181422 6.979362 45 H 6.339334 6.845367 8.564268 6.879375 4.850032 46 H 4.532381 5.080822 6.087449 4.612808 3.698057 47 H 8.283571 8.682861 10.364391 8.624593 6.868907 48 H 7.016641 7.394609 8.453147 6.966563 6.129115 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608744 6.747587 0.000000 19 C 1.385581 2.785608 7.972283 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418197 4.103061 6.809814 4.130962 4.722909 22 C 6.634617 7.237746 1.373191 7.995888 8.515455 23 C 2.370772 2.388284 8.606835 1.388909 1.387969 24 C 7.866107 7.703992 1.467808 9.219247 9.080188 25 C 4.583481 4.098608 7.262499 5.181812 4.745929 26 C 9.093467 9.071746 2.508741 10.461129 10.444405 27 C 8.031941 7.449372 2.476685 9.332398 8.826358 28 C 10.276629 10.049844 3.777743 11.634808 11.433414 29 C 9.346402 8.606795 3.756700 10.627024 9.970110 30 C 10.394025 9.846146 4.267508 11.714318 11.222775 31 C 11.732659 11.054491 5.696758 13.036375 12.418704 32 H 2.754105 3.837007 4.316358 3.981997 4.808246 33 H 4.122629 4.470439 3.578366 5.447832 5.721386 34 H 2.913907 4.171443 4.667891 4.197607 5.168462 35 H 4.574478 3.812151 4.068038 5.598459 4.977180 36 H 3.397580 2.968706 5.339139 4.182326 3.826912 37 H 4.575661 4.603040 4.330642 5.541916 5.561463 38 H 3.983904 2.881598 4.847939 5.033953 4.193094 39 H 3.353242 1.084438 6.520217 3.869965 2.151084 40 H 2.154526 3.869361 8.638893 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321689 4.597427 7.073044 3.959616 5.097029 43 H 7.551608 8.273533 2.218441 8.904090 9.539432 44 H 5.464848 4.624642 7.983973 5.941416 5.158417 45 H 9.236168 9.481599 2.741122 10.608027 10.829783 46 H 7.248706 6.472830 2.661148 8.503905 7.838994 47 H 11.220535 11.088748 4.656949 12.588047 12.471324 48 H 9.671676 8.674388 4.626699 10.894555 10.001359 21 22 23 24 25 21 C 0.000000 22 C 6.830910 0.000000 23 C 4.712972 8.823591 0.000000 24 C 7.818137 2.537824 9.737702 0.000000 25 C 2.087147 7.641167 5.230766 7.970378 0.000000 26 C 8.919982 3.035042 11.051847 1.402920 9.145325 27 C 7.923311 3.766525 9.658377 1.403105 7.717711 28 C 9.957447 4.416210 12.139253 2.424540 9.969400 29 C 9.072225 4.950327 10.880106 2.424689 8.673045 30 C 10.029413 5.215544 12.065329 2.799978 9.757824 31 C 11.259740 6.621174 13.324545 4.229257 10.837079 32 H 4.794827 4.235886 4.841730 5.688578 5.922446 33 H 3.252363 3.764118 6.105016 4.580784 3.887727 34 H 2.648849 4.459148 5.152745 5.927753 4.131731 35 H 6.298037 4.864041 5.739786 4.855320 6.446913 36 H 5.964620 5.803992 4.337256 6.372016 6.411038 37 H 6.875162 4.702334 5.954263 5.378797 7.495197 38 H 3.676529 5.578214 5.086709 5.514821 3.138915 39 H 4.574339 7.202071 3.376877 7.304541 4.135084 40 H 4.612958 8.512981 2.163377 9.950802 5.907851 41 H 5.540612 9.384135 2.145529 9.744868 5.232629 42 H 1.080805 6.891298 4.799889 8.200878 3.147107 43 H 7.560202 1.081076 9.794800 2.946592 8.434237 44 H 3.132076 8.475680 5.778772 8.555214 1.081067 45 H 9.111678 2.745389 11.316579 2.163512 9.562218 46 H 7.258064 4.022663 8.734273 2.146586 6.942417 47 H 10.845750 5.084063 13.141089 3.409975 10.917002 48 H 9.366088 5.891501 11.014415 3.410213 8.734685 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812631 6.127965 8.077159 7.506246 8.384047 33 H 5.692826 4.836639 6.776287 6.072286 6.942403 34 H 6.976401 6.361826 8.189918 7.671557 8.499666 35 H 6.175518 4.653149 7.112683 5.833063 6.969405 36 H 7.656992 6.333573 8.709471 7.566437 8.673576 37 H 6.515658 5.584454 7.613286 6.829140 7.753749 38 H 6.857543 5.123446 7.696285 6.194156 7.411262 39 H 8.699356 6.870715 9.568415 7.934349 9.231991 40 H 11.136051 10.171215 12.359094 11.493728 12.526816 41 H 11.131781 9.360254 12.045736 10.422740 11.726782 42 H 9.237757 8.468691 10.358251 9.676454 10.560783 43 H 2.933857 4.309159 4.265563 5.311137 5.296184 44 H 9.732498 8.151828 10.447820 8.987511 10.109529 45 H 1.085595 3.406025 2.134632 3.876695 3.391099 46 H 3.395080 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254324 3.315311 0.000000 34 H 9.860566 2.586412 1.779276 0.000000 35 H 8.209480 3.061822 4.262400 4.716026 0.000000 36 H 9.948444 2.505693 4.735634 4.530747 1.776280 37 H 9.061010 2.487798 4.900107 4.856847 1.774644 38 H 8.573011 4.032778 2.551115 3.470922 3.471071 39 H 10.371391 4.285234 4.506256 4.628190 3.475858 40 H 13.875753 4.519557 6.127139 4.669933 6.483466 41 H 12.857395 5.783724 6.574139 6.173510 5.530224 42 H 11.839576 4.719929 3.649178 2.548087 6.703197 43 H 6.631094 5.175623 4.582821 5.225082 5.926550 44 H 11.093477 6.855922 4.776515 5.183204 7.044359 45 H 4.584413 6.847284 5.922231 7.009734 6.633305 46 H 4.601479 5.550361 4.326376 5.843850 3.811738 47 H 2.671109 8.960851 7.679314 9.041069 8.128104 48 H 2.673002 8.033464 6.550685 8.193983 6.060808 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968042 4.812841 0.000000 39 H 3.090799 4.641433 2.413447 0.000000 40 H 5.004392 6.210147 6.009136 4.953679 0.000000 41 H 4.483352 6.254671 4.749602 2.504938 4.301250 42 H 6.199535 7.012997 4.499669 5.237228 4.204093 43 H 6.850909 5.680140 6.555627 8.257515 9.355005 44 H 7.085539 8.241591 3.658948 4.495533 6.698025 45 H 7.966168 6.713304 7.401868 9.220408 11.195447 46 H 5.504453 4.984617 4.192130 5.839715 9.393583 47 H 9.695165 8.521328 8.735840 10.632247 13.276067 48 H 7.813683 7.251119 6.270384 7.896649 11.817920 41 42 43 44 45 41 H 0.000000 42 H 6.003689 0.000000 43 H 10.426751 7.554459 0.000000 44 H 5.441004 4.163721 9.271372 0.000000 45 H 11.588567 9.308016 2.291554 10.231688 0.000000 46 H 8.329007 7.866871 4.771085 7.348496 4.296628 47 H 13.103844 11.201876 4.726092 11.404312 2.462558 48 H 10.348269 10.060868 6.330372 8.927393 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3646976913 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3103538016 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2146 1030. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1332 231. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 2 cycles NFock= 2 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 0.000000258 -0.000000622 -0.000000537 2 9 0.000000253 -0.000000277 0.000000321 3 9 -0.000000253 0.000000904 0.000000894 4 8 -0.000000121 0.000000408 0.000000215 5 7 0.000000351 -0.000000063 0.000000871 6 7 0.000000009 -0.000000082 -0.000000504 7 7 0.000000029 0.000000142 0.000001057 8 7 0.000000178 -0.000000043 0.000001469 9 7 -0.000000202 -0.000000129 -0.000001089 10 6 -0.000000022 0.000000146 0.000000193 11 6 -0.000000040 -0.000000048 -0.000000315 12 6 0.000000213 -0.000000212 0.000000450 13 6 -0.000000071 0.000000325 0.000000428 14 6 -0.000000321 0.000000294 -0.000000596 15 6 0.000000065 -0.000000481 -0.000000504 16 6 -0.000000025 0.000000127 0.000000443 17 6 -0.000000332 0.000000744 0.000000438 18 6 0.000000131 -0.000000440 -0.000000693 19 6 -0.000000040 0.000000315 0.000000552 20 6 -0.000000397 0.000000931 0.000000695 21 6 0.000000471 -0.000000159 0.000001337 22 6 0.000000365 -0.000001024 -0.000000810 23 6 -0.000000229 0.000000713 0.000000736 24 6 0.000000033 -0.000000411 -0.000000786 25 6 0.000000410 0.000000434 0.000001610 26 6 0.000000038 -0.000000742 -0.000001030 27 6 -0.000000149 -0.000000101 -0.000000546 28 6 0.000000086 -0.000000721 -0.000000873 29 6 -0.000000402 0.000000013 -0.000000830 30 6 -0.000000158 -0.000000296 -0.000000912 31 6 0.000000122 -0.000000106 -0.000001155 32 1 0.000000020 -0.000000197 -0.000000302 33 1 0.000000286 -0.000000331 0.000000365 34 1 0.000000362 -0.000000483 0.000000418 35 1 -0.000000408 0.000000475 -0.000000581 36 1 -0.000000402 0.000000502 -0.000000469 37 1 -0.000000335 0.000000192 -0.000000926 38 1 -0.000000101 0.000000438 0.000000539 39 1 -0.000000391 0.000000901 0.000000463 40 1 0.000000089 0.000000141 0.000000635 41 1 -0.000000506 0.000001257 0.000000776 42 1 0.000000498 -0.000000397 0.000001210 43 1 0.000000443 -0.000001186 -0.000000849 44 1 0.000000113 0.000000534 0.000001726 45 1 0.000000319 -0.000001021 -0.000001129 46 1 -0.000000187 0.000000175 -0.000000493 47 1 0.000000241 -0.000000873 -0.000001253 48 1 -0.000000295 0.000000334 -0.000000660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001726 RMS 0.000000591 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 0.000000039 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= 8.19D-12 DEPred=-1.15D-12 R=-7.10D+00 Trust test=-7.10D+00 RLast= 1.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-2.38652411D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664424D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000524 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 -0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 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2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 -0.00000 0.00000 0.00000 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-3.12983 D102 0.02595 -0.00000 0.00000 -0.00000 -0.00000 0.02595 D103 0.00896 0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11844 0.00000 0.00000 -0.00000 -0.00000 -3.11844 D105 3.13140 0.00000 0.00000 0.00000 0.00000 3.13140 D106 -0.00692 0.00000 0.00000 0.00000 0.00000 -0.00692 D107 -0.00746 0.00000 0.00000 0.00000 0.00000 -0.00746 D108 3.13740 -0.00000 0.00000 -0.00000 -0.00000 3.13740 D109 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13922 D111 3.12324 -0.00000 0.00000 -0.00000 -0.00000 3.12324 D112 -0.01164 -0.00000 0.00000 0.00000 0.00000 -0.01164 D113 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13818 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D116 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D117 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D119 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D120 -0.00560 0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? 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=-3.584798D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664384 2.622770 2 9 0 -3.555855 -0.969137 1.768334 3 9 0 -6.961808 -0.892986 -1.449295 4 8 0 -0.770953 0.251603 -1.224658 5 7 0 -2.109169 1.983783 0.749152 6 7 0 1.548946 -1.080071 0.259550 7 7 0 -1.832922 2.689723 -0.368481 8 7 0 -3.694827 3.487526 0.625655 9 7 0 8.590537 0.979977 -1.725815 10 6 0 -1.492861 -0.226079 -0.115074 11 6 0 -0.877927 -1.596624 0.293742 12 6 0 -1.355133 0.789131 1.047535 13 6 0 -2.971500 -0.419446 -0.464914 14 6 0 -0.803464 -2.546275 -0.903097 15 6 0 0.481909 -1.425980 0.908979 16 6 0 -3.932428 -0.776910 0.480842 17 6 0 -3.422345 -0.231620 -1.772449 18 6 0 2.645812 -0.977204 1.082636 19 6 0 -5.275402 -0.941799 0.182402 20 6 0 -4.759808 -0.387366 -2.124198 21 6 0 -3.227296 2.461602 1.316814 22 6 0 2.399121 -1.256202 2.404361 23 6 0 -5.667101 -0.739844 -1.134736 24 6 0 3.931036 -0.573822 0.499592 25 6 0 -2.812053 3.580255 -0.395603 26 6 0 5.129829 -0.655452 1.223760 27 6 0 3.964131 -0.089752 -0.816951 28 6 0 6.329468 -0.255658 0.656733 29 6 0 5.158995 0.311263 -1.394572 30 6 0 6.349586 0.232037 -0.658461 31 6 0 7.584887 0.644207 -1.247519 32 1 0 -1.542630 -2.019848 1.054484 33 1 0 -0.300456 1.052198 1.158498 34 1 0 -1.726040 0.385124 1.988285 35 1 0 -0.126061 -2.143088 -1.657139 36 1 0 -1.792343 -2.676699 -1.350653 37 1 0 -0.432887 -3.524749 -0.586516 38 1 0 -0.969627 1.204772 -1.298555 39 1 0 -2.689630 0.037803 -2.525141 40 1 0 -5.988799 -1.215306 0.951084 41 1 0 -5.101272 -0.239675 -3.142960 42 1 0 -3.649774 2.040191 2.217960 43 1 0 3.081135 -1.233107 3.242842 44 1 0 -2.880766 4.322626 -1.178463 45 1 0 5.131362 -1.046985 2.236290 46 1 0 3.035153 -0.032139 -1.374389 47 1 0 7.254501 -0.322843 1.220371 48 1 0 5.179391 0.688050 -2.412254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443493 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558921 4.266601 6.299781 0.000000 5 N 4.998831 3.442582 6.054509 2.947405 0.000000 6 N 2.562469 5.324258 8.682631 3.059110 4.796740 7 N 5.879779 4.574028 6.348971 2.793787 1.350469 8 N 7.090673 4.602920 5.845294 4.737499 2.188791 9 N 9.348453 12.788392 15.667160 9.403147 11.028000 10 C 3.819706 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367645 2.394353 3.813485 12 C 3.595580 2.907617 6.363842 2.406878 1.443882 13 C 4.992523 2.372978 4.137125 2.422793 2.827204 14 C 3.952140 4.147235 6.399758 2.816483 4.995619 15 C 1.750776 4.153400 7.826523 2.989373 4.285523 16 C 5.224042 1.355136 3.593890 3.736508 3.319290 17 C 6.226582 3.619240 3.615195 2.750174 3.604291 18 C 2.538183 6.239465 9.936002 4.302075 5.611461 19 C 6.539889 2.339395 2.347080 4.867657 4.348019 20 C 7.383137 4.115794 2.357955 4.138649 4.572130 21 C 5.877047 3.475887 5.731596 4.168549 1.341924 22 C 1.713894 5.995722 10.129639 5.049022 5.793263 23 C 7.492605 3.596909 1.341143 4.996331 4.860665 24 C 3.977812 7.603915 11.070415 5.075733 6.564122 25 C 7.021213 5.092429 6.191981 3.991660 2.086440 26 C 4.708228 8.708390 12.385852 6.452652 7.719708 27 C 4.964740 8.000450 10.973659 4.764847 6.605845 28 C 6.082119 9.973180 13.472177 7.362942 8.731221 29 C 6.284175 9.359060 12.180602 5.932681 7.760095 30 C 6.762410 10.268881 13.382239 7.143041 8.752172 31 C 8.187734 11.653943 14.629081 8.365089 9.987786 32 H 2.799489 2.380472 6.075049 3.308997 4.055028 33 H 3.259620 3.880118 7.413362 2.557685 2.075297 34 H 3.275446 2.287056 6.392479 3.354552 2.058628 35 H 4.394587 4.987535 6.952222 2.517433 5.172428 36 H 4.823999 3.969108 5.469436 3.103878 5.121489 37 H 3.893222 4.672194 7.092064 3.844782 5.910825 38 H 5.153862 4.562923 6.350555 0.976454 2.469518 39 H 6.420447 4.494241 4.502813 2.327722 3.852891 40 H 6.956525 2.578316 2.610068 5.840513 5.032541 41 H 8.336566 5.200119 2.599406 4.761607 5.389339 42 H 5.765100 3.044182 5.746465 4.830971 2.129330 43 H 2.451459 6.803932 11.090200 6.082886 6.595918 44 H 7.966704 6.094434 6.628037 4.585486 3.127499 45 H 4.442547 8.700160 12.643260 6.964324 7.988894 46 H 4.885520 7.361798 10.034237 3.819604 5.919241 47 H 6.788877 10.843512 14.476036 8.409284 9.655096 48 H 7.107345 9.824871 12.281518 6.083375 8.049628 6 7 8 9 10 6 N 0.000000 7 N 5.103214 0.000000 8 N 6.963772 2.256432 0.000000 9 N 7.600624 10.649605 12.757248 0.000000 10 C 3.181545 2.946482 4.380433 10.282216 0.000000 11 C 2.481472 4.441095 5.821827 10.018448 1.556813 12 C 3.542387 2.417774 3.596315 10.326870 1.549607 13 C 4.625549 3.312490 4.120312 11.714477 1.531716 14 C 3.005883 5.362953 6.863221 10.067700 2.545497 15 C 1.296140 4.891764 6.455070 8.858929 2.527481 16 C 5.494209 4.140871 4.273504 12.836691 2.570995 17 C 5.437151 3.609935 4.433643 12.073917 2.543586 18 C 1.375197 5.967508 7.768291 6.859862 4.373478 19 C 6.826184 5.034093 4.723728 14.127943 3.861135 20 C 6.779562 4.595397 4.869359 13.426095 3.838689 21 C 6.039349 2.199213 1.322424 12.292843 3.504597 22 C 2.313879 6.416320 7.924831 7.771260 4.749340 23 C 7.357385 5.200962 4.985930 14.373149 4.327580 24 C 2.447093 6.680381 8.640847 5.392372 5.469680 25 C 6.416087 1.323813 1.353091 11.770725 4.038211 26 C 3.732657 7.887035 9.767115 4.832300 6.770292 27 C 2.823598 6.444566 8.575410 4.834665 5.503633 28 C 4.867320 8.737903 10.700415 3.509382 7.860368 29 C 4.207658 7.456328 9.620817 3.511749 6.795074 30 C 5.060684 8.548552 10.636606 2.592397 7.874586 31 C 6.455771 9.677395 11.782410 1.163117 9.189414 32 H 3.327603 4.928402 5.928491 10.927492 2.141949 33 H 2.962256 2.713228 4.211472 9.347418 2.162824 34 H 3.982568 3.298021 3.918900 10.980899 2.202739 35 H 2.758505 5.284891 7.046350 9.259446 2.814432 36 H 4.038092 5.455711 6.747066 11.014365 2.760775 37 H 3.258825 6.373954 7.828257 10.149519 3.496716 38 H 3.740508 1.953304 4.042309 9.572346 1.929180 39 H 5.193232 3.523891 4.778967 11.347633 2.703759 40 H 7.570607 5.853359 5.242598 14.984728 4.725327 41 H 7.517229 5.192418 5.483846 13.818881 4.710510 42 H 6.371663 3.226844 2.152265 12.903590 3.902731 43 H 3.357239 7.251083 8.663008 7.742015 5.762911 44 H 7.132977 2.102480 2.148238 11.960923 4.873172 45 H 4.091736 8.321603 10.052738 5.636732 7.076944 46 H 2.444735 5.667322 7.853716 5.657753 4.703871 47 H 5.835232 9.704703 11.608634 3.487456 8.849244 48 H 4.841995 7.573389 9.788651 3.491753 7.115589 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529643 3.903106 3.068515 0.000000 15 C 1.502261 2.881083 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851798 4.482294 17 C 3.550555 3.642472 1.395775 3.601657 4.884644 18 C 3.663710 4.373641 5.853221 4.278157 2.216762 19 C 4.447356 4.371851 2.449456 4.873487 5.823141 20 C 4.730512 4.799567 2.439733 4.669542 6.144467 21 C 4.799522 2.524810 3.397120 5.990141 5.388676 22 C 3.912754 4.485397 6.146257 4.781226 2.437354 23 C 5.070583 5.068840 2.795994 5.193439 6.515971 24 C 4.920836 5.486481 6.971306 5.317293 3.576347 25 C 5.569212 3.463471 4.003479 6.467329 6.133067 26 C 6.151736 6.646247 8.278819 6.580479 4.721860 27 C 5.191322 5.704674 6.952382 5.363944 4.109771 28 C 7.340060 7.765140 9.369788 7.652367 5.968855 29 C 6.552470 6.973242 8.216030 6.630082 5.495407 30 C 7.515825 7.910971 9.345830 7.677564 6.295675 31 C 8.889096 9.231047 10.638662 8.981216 7.706391 32 H 1.095297 2.815238 2.628977 2.157688 2.114854 33 H 2.845616 1.092639 3.454805 4.177583 2.610693 34 H 2.741914 1.088946 2.866476 4.219518 3.052873 35 H 2.160986 4.174181 3.533959 1.090877 2.732916 36 H 2.169506 4.237267 2.696318 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709343 3.775493 3.728407 39 H 3.728233 3.887079 2.129099 3.586935 4.898418 40 H 5.167060 5.049547 3.426738 5.665435 6.474273 41 H 5.611495 5.714214 3.426394 5.367358 6.999817 42 H 4.961066 2.863638 3.702389 6.235235 5.549647 43 H 4.950101 5.346896 7.144501 5.831238 3.498585 44 H 6.419991 4.446145 4.796315 7.181421 6.979360 45 H 6.339334 6.845369 8.564268 6.879374 4.850032 46 H 4.532380 5.080828 6.087449 4.612806 3.698057 47 H 8.283571 8.682866 10.364392 8.624591 6.868907 48 H 7.016641 7.394616 8.453147 6.966560 6.129115 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608745 6.747587 0.000000 19 C 1.385581 2.785608 7.972283 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418189 4.103052 6.809818 4.130952 4.722899 22 C 6.634618 7.237747 1.373191 7.995890 8.515456 23 C 2.370772 2.388284 8.606835 1.388908 1.387969 24 C 7.866108 7.703992 1.467808 9.219247 9.080188 25 C 4.583479 4.098604 7.262500 5.181810 4.745926 26 C 9.093468 9.071746 2.508740 10.461130 10.444405 27 C 8.031942 7.449371 2.476685 9.332398 8.826357 28 C 10.276631 10.049843 3.777743 11.634809 11.433414 29 C 9.346403 8.606794 3.756700 10.627024 9.970109 30 C 10.394026 9.846145 4.267508 11.714319 11.222775 31 C 11.732661 11.054491 5.696759 13.036377 12.418703 32 H 2.754104 3.837008 4.316358 3.981997 4.808248 33 H 4.122629 4.470439 3.578368 5.447832 5.721386 34 H 2.913906 4.171443 4.667893 4.197607 5.168462 35 H 4.574476 3.812150 4.068038 5.598456 4.977179 36 H 3.397578 2.968707 5.339139 4.182324 3.826912 37 H 4.575659 4.603041 4.330640 5.541914 5.561464 38 H 3.983905 2.881601 4.847936 5.033954 4.193097 39 H 3.353242 1.084438 6.520217 3.869965 2.151084 40 H 2.154526 3.869361 8.638894 1.083796 3.413687 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321676 4.597414 7.073050 3.959600 5.097014 43 H 7.551611 8.273534 2.218441 8.904093 9.539433 44 H 5.464847 4.624640 7.983973 5.941415 5.158415 45 H 9.236169 9.481599 2.741122 10.608028 10.829783 46 H 7.248707 6.472830 2.661148 8.503905 7.838993 47 H 11.220537 11.088748 4.656949 12.588048 12.471324 48 H 9.671677 8.674387 4.626699 10.894555 10.001358 21 22 23 24 25 21 C 0.000000 22 C 6.830915 0.000000 23 C 4.712961 8.823592 0.000000 24 C 7.818144 2.537824 9.737702 0.000000 25 C 2.087147 7.641168 5.230763 7.970382 0.000000 26 C 8.919990 3.035042 11.051847 1.402920 9.145328 27 C 7.923319 3.766525 9.658377 1.403105 7.717717 28 C 9.957457 4.416210 12.139253 2.424540 9.969405 29 C 9.072235 4.950327 10.880106 2.424689 8.673053 30 C 10.029424 5.215544 12.065329 2.799978 9.757832 31 C 11.259753 6.621174 13.324545 4.229257 10.837089 32 H 4.794821 4.235886 4.841731 5.688578 5.922443 33 H 3.252365 3.764120 6.105016 4.580789 3.887727 34 H 2.648849 4.459151 5.152744 5.927757 4.131731 35 H 6.298033 4.864041 5.739784 4.855319 6.446912 36 H 5.964613 5.803992 4.337254 6.372015 6.411037 37 H 6.875157 4.702332 5.954262 5.378794 7.495196 38 H 3.676527 5.578211 5.086712 5.514819 3.138914 39 H 4.574331 7.202071 3.376877 7.304541 4.135081 40 H 4.612949 8.512983 2.163377 9.950803 5.907849 41 H 5.540601 9.384135 2.145529 9.744867 5.232625 42 H 1.080805 6.891305 4.799873 8.200887 3.147107 43 H 7.560210 1.081076 9.794802 2.946593 8.434240 44 H 3.132076 8.475680 5.778770 8.555216 1.081067 45 H 9.111684 2.745389 11.316579 2.163512 9.562220 46 H 7.258071 4.022663 8.734272 2.146586 6.942423 47 H 10.845760 5.084064 13.141089 3.409975 10.917008 48 H 9.366099 5.891502 11.014414 3.410213 8.734695 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718017 3.719403 2.451941 2.453045 1.429281 32 H 6.812631 6.127965 8.077159 7.506246 8.384047 33 H 5.692830 4.836646 6.776293 6.072294 6.942410 34 H 6.976405 6.361832 8.189923 7.671563 8.499672 35 H 6.175517 4.653147 7.112682 5.833060 6.969403 36 H 7.656991 6.333572 8.709469 7.566435 8.673574 37 H 6.515656 5.584450 7.613282 6.829135 7.753745 38 H 6.857541 5.123446 7.696284 6.194157 7.411262 39 H 8.699356 6.870714 9.568415 7.934347 9.231990 40 H 11.136052 10.171216 12.359096 11.493729 12.526818 41 H 11.131780 9.360252 12.045735 10.422738 11.726781 42 H 9.237767 8.468701 10.358263 9.676466 10.560796 43 H 2.933857 4.309160 4.265563 5.311138 5.296185 44 H 9.732500 8.151833 10.447824 8.987519 10.109536 45 H 1.085595 3.406025 2.134632 3.876695 3.391099 46 H 3.395079 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254333 3.315309 0.000000 34 H 9.860574 2.586409 1.779276 0.000000 35 H 8.209477 3.061822 4.262402 4.716026 0.000000 36 H 9.948442 2.505693 4.735635 4.530746 1.776280 37 H 9.061006 2.487798 4.900108 4.856846 1.774644 38 H 8.573012 4.032777 2.551113 3.470922 3.471073 39 H 10.371390 4.285236 4.506256 4.628190 3.475859 40 H 13.875755 4.519557 6.127139 4.669932 6.483463 41 H 12.857393 5.783725 6.574139 6.173510 5.530223 42 H 11.839591 4.719920 3.649181 2.548088 6.703191 43 H 6.631096 5.175623 4.582823 5.225086 5.926549 44 H 11.093486 6.855920 4.776514 5.183204 7.044359 45 H 4.584413 6.847284 5.922234 7.009737 6.633305 46 H 4.601480 5.550361 4.326384 5.843855 3.811735 47 H 2.671110 8.960852 7.679319 9.041074 8.128103 48 H 2.673002 8.033464 6.550694 8.193990 6.060805 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968046 4.812843 0.000000 39 H 3.090802 4.641436 2.413450 0.000000 40 H 5.004388 6.210145 6.009138 4.953679 0.000000 41 H 4.483353 6.254673 4.749605 2.504938 4.301250 42 H 6.199524 7.012989 4.499666 5.237217 4.204078 43 H 6.850908 5.680137 6.555624 8.257516 9.355008 44 H 7.085539 8.241590 3.658947 4.495530 6.698024 45 H 7.966168 6.713302 7.401865 9.220407 11.195448 46 H 5.504451 4.984613 4.192131 5.839714 9.393584 47 H 9.695164 8.521325 8.735839 10.632246 13.276068 48 H 7.813681 7.251114 6.270386 7.896648 11.817921 41 42 43 44 45 41 H 0.000000 42 H 6.003674 0.000000 43 H 10.426752 7.554469 0.000000 44 H 5.441001 4.163721 9.271374 0.000000 45 H 11.588567 9.308026 2.291553 10.231689 0.000000 46 H 8.329005 7.866879 4.771086 7.348501 4.296628 47 H 13.103843 11.201890 4.726092 11.404316 2.462558 48 H 10.348267 10.060880 6.330373 8.927402 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864662 0.0631279 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3649356676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3105917357 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2681. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1654 1501. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2681. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2240 2107. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000411 -0.000001137 -0.000000639 2 9 0.000000191 -0.000000262 0.000000334 3 9 -0.000000352 0.000000888 0.000000869 4 8 -0.000000270 0.000000354 0.000000201 5 7 0.000000211 -0.000000058 0.000001021 6 7 -0.000000078 -0.000000420 -0.000000588 7 7 0.000000308 0.000000352 0.000001187 8 7 0.000000634 0.000000284 0.000001863 9 7 -0.000000250 -0.000000144 -0.000001068 10 6 -0.000000041 0.000000051 0.000000208 11 6 -0.000000081 0.000000014 -0.000000337 12 6 0.000000240 -0.000000209 0.000000467 13 6 -0.000000121 0.000000350 0.000000252 14 6 -0.000000316 0.000000315 -0.000000586 15 6 0.000000066 -0.000000022 -0.000000439 16 6 0.000000123 0.000000125 0.000000395 17 6 -0.000000231 0.000000738 0.000000601 18 6 0.000000044 -0.000000642 -0.000000703 19 6 -0.000000017 0.000000301 0.000000665 20 6 -0.000000310 0.000000951 0.000000656 21 6 0.000000307 -0.000000267 0.000001092 22 6 0.000000246 -0.000000645 -0.000000597 23 6 -0.000000197 0.000000739 0.000000678 24 6 0.000000117 -0.000000463 -0.000000775 25 6 -0.000000121 0.000000082 0.000001288 26 6 0.000000340 -0.000000706 -0.000000994 27 6 -0.000000089 0.000000012 -0.000000801 28 6 0.000000084 -0.000000589 -0.000001304 29 6 0.000000067 0.000000029 -0.000000603 30 6 -0.000000016 -0.000000253 -0.000000980 31 6 -0.000000422 -0.000000277 -0.000000895 32 1 0.000000070 -0.000000238 -0.000000326 33 1 0.000000255 -0.000000297 0.000000369 34 1 0.000000346 -0.000000455 0.000000406 35 1 -0.000000409 0.000000474 -0.000000574 36 1 -0.000000381 0.000000511 -0.000000446 37 1 -0.000000333 0.000000194 -0.000000937 38 1 -0.000000103 0.000000425 0.000000496 39 1 -0.000000395 0.000000905 0.000000480 40 1 0.000000069 0.000000130 0.000000654 41 1 -0.000000525 0.000001255 0.000000763 42 1 0.000000531 -0.000000360 0.000001157 43 1 0.000000457 -0.000001120 -0.000000824 44 1 0.000000138 0.000000540 0.000001737 45 1 0.000000284 -0.000001034 -0.000001096 46 1 -0.000000243 0.000000168 -0.000000489 47 1 0.000000129 -0.000000891 -0.000001255 48 1 -0.000000366 0.000000302 -0.000000583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001863 RMS 0.000000595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000377 RMS 0.000000057 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= -4.27D-11 DEPred=-3.58D-12 R= 1.19D+01 Trust test= 1.19D+01 RLast= 2.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-5.63974236D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 -0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 -0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 -0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 -0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 -0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59495 0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65149 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09059 -0.00000 0.00000 0.00000 0.00000 2.09060 A4 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 -0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 -0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 -0.00000 0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 -0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 0.00000 0.00000 -0.00000 -0.00000 1.91038 A20 1.88471 -0.00000 0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 0.00000 0.00000 0.00000 0.00000 1.91835 A22 1.90272 -0.00000 0.00000 -0.00000 -0.00000 1.90272 A23 1.88349 -0.00000 0.00000 -0.00000 -0.00000 1.88349 A24 1.89623 -0.00000 0.00000 0.00000 0.00000 1.89623 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90749 0.00000 0.00000 0.00000 0.00000 1.90749 A27 2.14424 0.00000 0.00000 0.00000 0.00000 2.14424 A28 2.10457 -0.00000 0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 0.00000 0.00000 0.00000 0.00000 2.03435 A30 1.91942 -0.00000 0.00000 -0.00000 -0.00000 1.91942 A31 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A32 1.92369 0.00000 0.00000 0.00000 0.00000 1.92369 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A38 2.17768 -0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04553 -0.00000 0.00000 -0.00000 -0.00000 2.04553 A41 2.15578 -0.00000 0.00000 -0.00000 -0.00000 2.15577 A42 2.13192 0.00000 0.00000 0.00000 0.00000 2.13192 A43 2.05488 -0.00000 0.00000 -0.00000 -0.00000 2.05488 A44 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637 A45 2.00160 0.00000 0.00000 0.00000 0.00000 2.00160 A46 2.07282 0.00000 0.00000 0.00000 0.00000 2.07282 A47 2.20865 -0.00000 0.00000 -0.00000 -0.00000 2.20865 A48 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 A49 2.11211 0.00000 0.00000 -0.00000 -0.00000 2.11211 A50 2.12194 0.00000 0.00000 0.00000 0.00000 2.12194 A51 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12321 0.00000 0.00000 0.00000 0.00000 2.12322 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 1.92807 0.00000 0.00000 0.00000 0.00000 1.92807 A55 2.14072 -0.00000 0.00000 0.00000 0.00000 2.14073 A56 2.21437 -0.00000 0.00000 -0.00000 -0.00000 2.21437 A57 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A58 2.11025 0.00000 0.00000 0.00000 0.00000 2.11025 A59 2.25088 0.00000 0.00000 -0.00000 -0.00000 2.25088 A60 2.06926 0.00000 0.00000 -0.00000 -0.00000 2.06926 A61 2.08615 0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 -0.00000 0.00000 0.00000 0.00000 2.12777 A63 2.12607 0.00000 0.00000 -0.00000 -0.00000 2.12607 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.07631 -0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 -0.00000 0.00000 -0.00000 -0.00000 2.00532 A67 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A68 2.15574 0.00000 0.00000 0.00000 0.00000 2.15574 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 0.00000 0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 0.00000 0.00000 0.00000 0.00000 2.10427 A75 2.09013 0.00000 0.00000 0.00000 0.00000 2.09013 A76 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A77 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A78 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10278 -0.00000 0.00000 -0.00000 -0.00000 2.10278 A80 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A81 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A82 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A83 2.09586 -0.00000 0.00000 -0.00000 -0.00000 2.09586 A84 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 A85 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D1 0.00525 0.00000 0.00000 0.00001 0.00001 0.00526 D2 -3.12107 0.00000 0.00000 0.00000 0.00000 -3.12107 D3 -0.00477 -0.00000 0.00000 -0.00001 -0.00001 -0.00478 D4 3.12494 -0.00000 0.00000 -0.00001 -0.00001 3.12494 D5 -2.84355 -0.00000 0.00000 -0.00000 -0.00000 -2.84355 D6 -0.75946 -0.00000 0.00000 -0.00000 -0.00000 -0.75946 D7 1.35325 0.00000 0.00000 -0.00000 -0.00000 1.35325 D8 3.00371 -0.00000 0.00000 0.00000 0.00000 3.00371 D9 0.01494 -0.00000 0.00000 -0.00000 -0.00000 0.01494 D10 -1.01661 0.00000 0.00000 0.00000 0.00000 -1.01660 D11 1.06003 0.00000 0.00000 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0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-9.373728D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664394 2.622769 2 9 0 -3.555855 -0.969135 1.768336 3 9 0 -6.961811 -0.892985 -1.449290 4 8 0 -0.770955 0.251593 -1.224663 5 7 0 -2.109163 1.983783 0.749144 6 7 0 1.548945 -1.080078 0.259549 7 7 0 -1.832919 2.689717 -0.368493 8 7 0 -3.694809 3.487540 0.625654 9 7 0 8.590531 0.979996 -1.725807 10 6 0 -1.492862 -0.226084 -0.115076 11 6 0 -0.877928 -1.596629 0.293743 12 6 0 -1.355131 0.789130 1.047530 13 6 0 -2.971501 -0.419450 -0.464913 14 6 0 -0.803467 -2.546281 -0.903096 15 6 0 0.481907 -1.425986 0.908979 16 6 0 -3.932428 -0.776909 0.480844 17 6 0 -3.422347 -0.231627 -1.772448 18 6 0 2.645810 -0.977208 1.082636 19 6 0 -5.275403 -0.941797 0.182406 20 6 0 -4.759810 -0.387371 -2.124196 21 6 0 -3.227283 2.461613 1.316813 22 6 0 2.399120 -1.256202 2.404362 23 6 0 -5.667103 -0.739845 -1.134733 24 6 0 3.931035 -0.573824 0.499592 25 6 0 -2.812044 3.580256 -0.395612 26 6 0 5.129829 -0.655467 1.223756 27 6 0 3.964126 -0.089736 -0.816944 28 6 0 6.329467 -0.255668 0.656731 29 6 0 5.158989 0.311284 -1.394564 30 6 0 6.349582 0.232045 -0.658457 31 6 0 7.584882 0.644221 -1.247513 32 1 0 -1.542631 -2.019852 1.054485 33 1 0 -0.300453 1.052194 1.158492 34 1 0 -1.726039 0.385126 1.988281 35 1 0 -0.126063 -2.143095 -1.657138 36 1 0 -1.792346 -2.676704 -1.350652 37 1 0 -0.432890 -3.524755 -0.586514 38 1 0 -0.969628 1.204762 -1.298563 39 1 0 -2.689631 0.037793 -2.525141 40 1 0 -5.988800 -1.215301 0.951089 41 1 0 -5.101275 -0.239681 -3.142958 42 1 0 -3.649757 2.040211 2.217964 43 1 0 3.081133 -1.233101 3.242843 44 1 0 -2.880757 4.322625 -1.178474 45 1 0 5.131364 -1.047014 2.236280 46 1 0 3.035147 -0.032114 -1.374380 47 1 0 7.254502 -0.322863 1.220365 48 1 0 5.179383 0.688085 -2.412240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443496 0.000000 3 F 8.753989 4.686091 0.000000 4 O 4.558925 4.266601 6.299779 0.000000 5 N 4.998839 3.442585 6.054510 2.947405 0.000000 6 N 2.562469 5.324259 8.682632 3.059112 4.796739 7 N 5.879787 4.574030 6.348969 2.793787 1.350469 8 N 7.090680 4.602932 5.845314 4.737504 2.188791 9 N 9.348452 12.788387 15.667159 9.403145 11.027984 10 C 3.819709 2.890555 5.668712 1.407305 2.451575 11 C 2.841767 3.120812 6.367646 2.394352 3.813487 12 C 3.595587 2.907618 6.363842 2.406879 1.443882 13 C 4.992525 2.372978 4.137125 2.422792 2.827206 14 C 3.952138 4.147238 6.399760 2.816480 4.995620 15 C 1.750776 4.153400 7.826523 2.989375 4.285524 16 C 5.224043 1.355136 3.593891 3.736507 3.319292 17 C 6.226583 3.619240 3.615195 2.750172 3.604292 18 C 2.538183 6.239464 9.936002 4.302077 5.611458 19 C 6.539890 2.339395 2.347080 4.867656 4.348021 20 C 7.383138 4.115795 2.357955 4.138647 4.572131 21 C 5.877054 3.475898 5.731610 4.168553 1.341924 22 C 1.713894 5.995720 10.129639 5.049023 5.793260 23 C 7.492606 3.596909 1.341144 4.996329 4.860666 24 C 3.977812 7.603914 11.070415 5.075734 6.564116 25 C 7.021221 5.092434 6.191986 3.991662 2.086440 26 C 4.708228 8.708390 12.385852 6.452655 7.719709 27 C 4.964739 8.000446 10.973658 4.764844 6.605828 28 C 6.082118 9.973179 13.472177 7.362944 8.731218 29 C 6.284175 9.359056 12.180602 5.932678 7.760076 30 C 6.762409 10.268878 13.382238 7.143040 8.752160 31 C 8.187733 11.653939 14.629080 8.365087 9.987772 32 H 2.799489 2.380475 6.075049 3.308996 4.055032 33 H 3.259628 3.880119 7.413362 2.557687 2.075297 34 H 3.275454 2.287056 6.392477 3.354552 2.058627 35 H 4.394585 4.987537 6.952225 2.517429 5.172427 36 H 4.823997 3.969111 5.469438 3.103874 5.121490 37 H 3.893219 4.672197 7.092066 3.844779 5.910826 38 H 5.153868 4.562923 6.350552 0.976455 2.469518 39 H 6.420448 4.494241 4.502813 2.327719 3.852891 40 H 6.956526 2.578315 2.610069 5.840512 5.032544 41 H 8.336568 5.200119 2.599406 4.761604 5.389340 42 H 5.765106 3.044198 5.746485 4.830977 2.129330 43 H 2.451460 6.803930 11.090199 6.082886 6.595912 44 H 7.966712 6.094438 6.628041 4.585488 3.127499 45 H 4.442547 8.700162 12.643261 6.964329 7.988901 46 H 4.885520 7.361792 10.034236 3.819597 5.919217 47 H 6.788877 10.843512 14.476037 8.409288 9.655097 48 H 7.107345 9.824866 12.281517 6.083370 8.049602 6 7 8 9 10 6 N 0.000000 7 N 5.103214 0.000000 8 N 6.963772 2.256432 0.000000 9 N 7.600624 10.649589 12.757222 0.000000 10 C 3.181546 2.946482 4.380441 10.282212 0.000000 11 C 2.481472 4.441095 5.821834 10.018448 1.556813 12 C 3.542387 2.417774 3.596316 10.326859 1.549607 13 C 4.625549 3.312490 4.120326 11.714474 1.531715 14 C 3.005883 5.362951 6.863230 10.067705 2.545496 15 C 1.296140 4.891765 6.455073 8.858929 2.527482 16 C 5.494209 4.140871 4.273519 12.836687 2.570995 17 C 5.437152 3.609934 4.433659 12.073915 2.543585 18 C 1.375197 5.967506 7.768286 6.859861 4.373478 19 C 6.826185 5.034092 4.723746 14.127940 3.861135 20 C 6.779563 4.595395 4.869378 13.426094 3.838689 21 C 6.039349 2.199213 1.322424 12.292821 3.504603 22 C 2.313879 6.416319 7.924825 7.771258 4.749339 23 C 7.357386 5.200960 4.985950 14.373147 4.327580 24 C 2.447093 6.680376 8.640836 5.392371 5.469679 25 C 6.416087 1.323813 1.353091 11.770704 4.038214 26 C 3.732656 7.887038 9.767111 4.832299 6.770293 27 C 2.823601 6.444548 8.575388 4.834664 5.503629 28 C 4.867319 8.737901 10.700405 3.509382 7.860368 29 C 4.207660 7.456309 9.620791 3.511748 6.795070 30 C 5.060684 8.548541 10.636587 2.592396 7.874584 31 C 6.455771 9.677381 11.782387 1.163117 9.189411 32 H 3.327602 4.928404 5.928501 10.927492 2.141950 33 H 2.962256 2.713230 4.211469 9.347406 2.162824 34 H 3.982569 3.298021 3.918900 10.980889 2.202739 35 H 2.758504 5.284887 7.046356 9.259451 2.814431 36 H 4.038091 5.455709 6.747078 11.014369 2.760774 37 H 3.258825 6.373953 7.828266 10.149527 3.496716 38 H 3.740511 1.953303 4.042313 9.572341 1.929180 39 H 5.193233 3.523888 4.778980 11.347632 2.703758 40 H 7.570608 5.853359 5.242615 14.984725 4.725327 41 H 7.517230 5.192416 5.483864 13.818881 4.710510 42 H 6.371663 3.226844 2.152265 12.903567 3.902738 43 H 3.357239 7.251080 8.662997 7.742011 5.762910 44 H 7.132978 2.102480 2.148238 11.960902 4.873174 45 H 4.091734 8.321613 10.052742 5.636731 7.076946 46 H 2.444739 5.667295 7.853687 5.657752 4.703864 47 H 5.835231 9.704706 11.608628 3.487455 8.849245 48 H 4.841998 7.573362 9.788617 3.491752 7.115583 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529642 3.903106 3.068515 0.000000 15 C 1.502261 2.881084 3.850549 2.488145 0.000000 16 C 3.168110 3.068562 1.394853 3.851800 4.482294 17 C 3.550555 3.642472 1.395775 3.601657 4.884644 18 C 3.663710 4.373639 5.853221 4.278157 2.216762 19 C 4.447357 4.371851 2.449455 4.873489 5.823141 20 C 4.730512 4.799566 2.439733 4.669543 6.144467 21 C 4.799528 2.524810 3.397131 5.990149 5.388677 22 C 3.912754 4.485395 6.146256 4.781228 2.437355 23 C 5.070584 5.068840 2.795994 5.193441 6.515971 24 C 4.920836 5.486476 6.971306 5.317295 3.576347 25 C 5.569214 3.463472 4.003483 6.467331 6.133068 26 C 6.151736 6.646248 8.278820 6.580476 4.721859 27 C 5.191324 5.704662 6.952379 5.363952 4.109772 28 C 7.340060 7.765138 9.369788 7.652366 5.968855 29 C 6.552471 6.973229 8.216027 6.630090 5.495408 30 C 7.515826 7.910963 9.345828 7.677568 6.295675 31 C 8.889096 9.231037 10.638660 8.981220 7.706391 32 H 1.095297 2.815241 2.628978 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177582 2.610693 34 H 2.741916 1.088946 2.866475 4.219520 3.052875 35 H 2.160986 4.174180 3.533959 1.090877 2.732916 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704278 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709342 3.775490 3.728409 39 H 3.728232 3.887078 2.129099 3.586933 4.898417 40 H 5.167061 5.049547 3.426738 5.665438 6.474273 41 H 5.611495 5.714213 3.426394 5.367359 6.999817 42 H 4.961075 2.863639 3.702404 6.235246 5.549649 43 H 4.950102 5.346892 7.144499 5.831240 3.498585 44 H 6.419993 4.446146 4.796319 7.181423 6.979362 45 H 6.339331 6.845376 8.564269 6.879368 4.850030 46 H 4.532383 5.080810 6.087445 4.612819 3.698059 47 H 8.283569 8.682867 10.364392 8.624588 6.868906 48 H 7.016643 7.394599 8.453143 6.966572 6.129116 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608744 6.747587 0.000000 19 C 1.385581 2.785608 7.972283 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418201 4.103063 6.809813 4.130966 4.722911 22 C 6.634617 7.237746 1.373191 7.995889 8.515455 23 C 2.370772 2.388284 8.606835 1.388909 1.387969 24 C 7.866107 7.703991 1.467808 9.219247 9.080188 25 C 4.583484 4.098609 7.262498 5.181815 4.745930 26 C 9.093468 9.071746 2.508740 10.461130 10.444406 27 C 8.031939 7.449369 2.476685 9.332396 8.826356 28 C 10.276630 10.049843 3.777743 11.634808 11.433414 29 C 9.346400 8.606792 3.756700 10.627022 9.970108 30 C 10.394024 9.846144 4.267507 11.714318 11.222774 31 C 11.732658 11.054490 5.696758 13.036374 12.418702 32 H 2.754106 3.837008 4.316358 3.981998 4.808248 33 H 4.122629 4.470439 3.578366 5.447832 5.721385 34 H 2.913905 4.171441 4.667892 4.197606 5.168460 35 H 4.574478 3.812151 4.068038 5.598459 4.977180 36 H 3.397580 2.968707 5.339139 4.182327 3.826913 37 H 4.575661 4.603041 4.330641 5.541917 5.561464 38 H 3.983905 2.881598 4.847938 5.033953 4.193093 39 H 3.353242 1.084438 6.520217 3.869965 2.151084 40 H 2.154526 3.869361 8.638894 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321694 4.597429 7.073044 3.959621 5.097031 43 H 7.551609 8.273533 2.218441 8.904091 9.539432 44 H 5.464851 4.624644 7.983971 5.941419 5.158419 45 H 9.236171 9.481599 2.741121 10.608029 10.829783 46 H 7.248702 6.472827 2.661148 8.503902 7.838991 47 H 11.220537 11.088749 4.656949 12.588048 12.471325 48 H 9.671673 8.674385 4.626699 10.894552 10.001356 21 22 23 24 25 21 C 0.000000 22 C 6.830909 0.000000 23 C 4.712975 8.823592 0.000000 24 C 7.818135 2.537824 9.737702 0.000000 25 C 2.087147 7.641165 5.230768 7.970375 0.000000 26 C 8.919987 3.035043 11.051847 1.402920 9.145329 27 C 7.923299 3.766524 9.658376 1.403105 7.717697 28 C 9.957449 4.416210 12.139253 2.424540 9.969401 29 C 9.072213 4.950326 10.880104 2.424688 8.673030 30 C 10.029407 5.215543 12.065328 2.799977 9.757817 31 C 11.259733 6.621173 13.324544 4.229256 10.837071 32 H 4.794830 4.235886 4.841731 5.688578 5.922448 33 H 3.252362 3.764117 6.105016 4.580783 3.887727 34 H 2.648849 4.459150 5.152743 5.927753 4.131731 35 H 6.298038 4.864042 5.739786 4.855321 6.446913 36 H 5.964622 5.803993 4.337256 6.372016 6.411040 37 H 6.875165 4.702335 5.954264 5.378798 7.495198 38 H 3.676530 5.578213 5.086709 5.514819 3.138915 39 H 4.574340 7.202070 3.376877 7.304540 4.135084 40 H 4.612963 8.512982 2.163377 9.950802 5.907854 41 H 5.540613 9.384135 2.145529 9.744867 5.232629 42 H 1.080805 6.891298 4.799893 8.200877 3.147107 43 H 7.560200 1.081076 9.794800 2.946592 8.434234 44 H 3.132076 8.475678 5.778775 8.555210 1.081067 45 H 9.111688 2.745391 11.316580 2.163512 9.562228 46 H 7.258045 4.022662 8.734270 2.146587 6.942395 47 H 10.845756 5.084064 13.141090 3.409975 10.917008 48 H 9.366070 5.891500 11.014412 3.410213 8.734663 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812629 6.127967 8.077158 7.506247 8.384047 33 H 5.692831 4.836631 6.776290 6.072278 6.942400 34 H 6.976407 6.361821 8.189922 7.671552 8.499665 35 H 6.175515 4.653156 7.112681 5.833070 6.969407 36 H 7.656989 6.333579 8.709468 7.566443 8.673577 37 H 6.515653 5.584462 7.613282 6.829148 7.753751 38 H 6.857545 5.123438 7.696286 6.194148 7.411259 39 H 8.699356 6.870713 9.568415 7.934346 9.231989 40 H 11.136052 10.171213 12.359095 11.493726 12.526816 41 H 11.131781 9.360252 12.045736 10.422738 11.726781 42 H 9.237762 8.468681 10.358254 9.676443 10.560778 43 H 2.933859 4.309157 4.265563 5.311134 5.296182 44 H 9.732501 8.151813 10.447821 8.987495 10.109521 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254321 3.315311 0.000000 34 H 9.860565 2.586413 1.779276 0.000000 35 H 8.209482 3.061821 4.262400 4.716026 0.000000 36 H 9.948446 2.505692 4.735634 4.530747 1.776280 37 H 9.061013 2.487798 4.900107 4.856848 1.774644 38 H 8.573007 4.032778 2.551116 3.470922 3.471070 39 H 10.371389 4.285235 4.506255 4.628188 3.475858 40 H 13.875752 4.519558 6.127139 4.669931 6.483466 41 H 12.857393 5.783725 6.574139 6.173509 5.530224 42 H 11.839570 4.719933 3.649177 2.548087 6.703199 43 H 6.631092 5.175624 4.582818 5.225083 5.926551 44 H 11.093467 6.855924 4.776515 5.183204 7.044359 45 H 4.584413 6.847282 5.922241 7.009744 6.633298 46 H 4.601479 5.550364 4.326360 5.843840 3.811751 47 H 2.671109 8.960850 7.679320 9.041076 8.128100 48 H 2.673002 8.033466 6.550672 8.193975 6.060818 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968042 4.812840 0.000000 39 H 3.090800 4.641434 2.413446 0.000000 40 H 5.004392 6.210148 6.009136 4.953679 0.000000 41 H 4.483353 6.254673 4.749601 2.504938 4.301251 42 H 6.199539 7.013000 4.499670 5.237229 4.204099 43 H 6.850910 5.680142 6.555625 8.257514 9.355006 44 H 7.085541 8.241592 3.658948 4.495534 6.698029 45 H 7.966162 6.713293 7.401873 9.220407 11.195449 46 H 5.504462 4.984632 4.192116 5.839711 9.393580 47 H 9.695161 8.521322 8.735843 10.632247 13.276068 48 H 7.813692 7.251132 6.270372 7.896646 11.817917 41 42 43 44 45 41 H 0.000000 42 H 6.003690 0.000000 43 H 10.426751 7.554458 0.000000 44 H 5.441005 4.163721 9.271368 0.000000 45 H 11.588567 9.308028 2.291559 10.231698 0.000000 46 H 8.329004 7.866855 4.771082 7.348472 4.296628 47 H 13.103844 11.201883 4.726093 11.404317 2.462558 48 H 10.348267 10.060852 6.330369 8.927369 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864656 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3645736588 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3102297854 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2146 1030. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3132 590. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 2 cycles NFock= 2 Conv=0.91D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000186 -0.000000306 -0.000000491 2 9 0.000000291 -0.000000309 0.000000397 3 9 -0.000000269 0.000000900 0.000000906 4 8 -0.000000027 0.000000478 0.000000300 5 7 0.000000365 -0.000000131 0.000000967 6 7 -0.000000116 0.000000100 -0.000000567 7 7 -0.000000030 0.000000034 0.000000782 8 7 0.000000109 -0.000000366 0.000001310 9 7 -0.000000234 -0.000000133 -0.000001072 10 6 -0.000000061 0.000000160 0.000000021 11 6 -0.000000059 -0.000000093 -0.000000243 12 6 0.000000221 -0.000000281 0.000000442 13 6 -0.000000148 0.000000340 0.000000391 14 6 -0.000000322 0.000000305 -0.000000625 15 6 0.000000164 -0.000000729 -0.000000577 16 6 0.000000092 0.000000206 0.000000279 17 6 -0.000000331 0.000000720 0.000000544 18 6 0.000000019 -0.000000362 -0.000000683 19 6 -0.000000054 0.000000279 0.000000684 20 6 -0.000000250 0.000000956 0.000000696 21 6 0.000000377 0.000000135 0.000001387 22 6 0.000000392 -0.000001273 -0.000000763 23 6 -0.000000310 0.000000712 0.000000586 24 6 -0.000000001 -0.000000390 -0.000000755 25 6 0.000000516 0.000000708 0.000001897 26 6 0.000000282 -0.000000749 -0.000000928 27 6 -0.000000119 -0.000000025 -0.000000763 28 6 0.000000181 -0.000000544 -0.000001277 29 6 -0.000000019 0.000000019 -0.000000685 30 6 -0.000000092 -0.000000297 -0.000000903 31 6 -0.000000208 -0.000000230 -0.000000994 32 1 0.000000007 -0.000000165 -0.000000310 33 1 0.000000349 -0.000000351 0.000000375 34 1 0.000000381 -0.000000475 0.000000451 35 1 -0.000000426 0.000000458 -0.000000575 36 1 -0.000000385 0.000000498 -0.000000473 37 1 -0.000000337 0.000000190 -0.000000913 38 1 -0.000000114 0.000000393 0.000000562 39 1 -0.000000464 0.000000888 0.000000487 40 1 0.000000036 0.000000132 0.000000637 41 1 -0.000000525 0.000001251 0.000000800 42 1 0.000000535 -0.000000436 0.000001219 43 1 0.000000467 -0.000001232 -0.000000822 44 1 0.000000145 0.000000493 0.000001718 45 1 0.000000263 -0.000001024 -0.000001104 46 1 -0.000000259 0.000000144 -0.000000463 47 1 0.000000134 -0.000000877 -0.000001258 48 1 -0.000000350 0.000000279 -0.000000593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001897 RMS 0.000000600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000066 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= 6.00D-11 DEPred=-9.37D-12 R=-6.40D+00 Trust test=-6.40D+00 RLast= 4.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-1.13524187D-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= 2.19664426D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001982 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 -0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 -0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 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2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 -0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65149 0.00000 0.00000 0.00000 0.00000 2.65149 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 -0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.095313D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664369 2.622773 2 9 0 -3.555857 -0.969143 1.768330 3 9 0 -6.961804 -0.892990 -1.449306 4 8 0 -0.770950 0.251610 -1.224651 5 7 0 -2.109174 1.983783 0.749160 6 7 0 1.548946 -1.080067 0.259550 7 7 0 -1.832927 2.689725 -0.368472 8 7 0 -3.694837 3.487521 0.625662 9 7 0 8.590540 0.979959 -1.725824 10 6 0 -1.492861 -0.226076 -0.115071 11 6 0 -0.877926 -1.596621 0.293744 12 6 0 -1.355137 0.789131 1.047540 13 6 0 -2.971499 -0.419445 -0.464915 14 6 0 -0.803462 -2.546271 -0.903097 15 6 0 0.481909 -1.425976 0.908980 16 6 0 -3.932428 -0.776912 0.480837 17 6 0 -3.422342 -0.231616 -1.772450 18 6 0 2.645812 -0.977199 1.082637 19 6 0 -5.275401 -0.941804 0.182394 20 6 0 -4.759803 -0.387363 -2.124203 21 6 0 -3.227305 2.461597 1.316820 22 6 0 2.399122 -1.256194 2.404362 23 6 0 -5.667098 -0.739847 -1.134744 24 6 0 3.931038 -0.573821 0.499591 25 6 0 -2.812059 3.580257 -0.395592 26 6 0 5.129829 -0.655443 1.223762 27 6 0 3.964134 -0.089763 -0.816957 28 6 0 6.329469 -0.255653 0.656732 29 6 0 5.158998 0.311247 -1.394580 30 6 0 6.349588 0.232028 -0.658466 31 6 0 7.584889 0.644193 -1.247527 32 1 0 -1.542629 -2.019845 1.054485 33 1 0 -0.300461 1.052199 1.158506 34 1 0 -1.726045 0.385121 1.988289 35 1 0 -0.126060 -2.143082 -1.657138 36 1 0 -1.792341 -2.676695 -1.350653 37 1 0 -0.432884 -3.524745 -0.586516 38 1 0 -0.969626 1.204779 -1.298547 39 1 0 -2.689626 0.037811 -2.525140 40 1 0 -5.988799 -1.215315 0.951074 41 1 0 -5.101266 -0.239670 -3.142965 42 1 0 -3.649783 2.040183 2.217964 43 1 0 3.081136 -1.233100 3.242843 44 1 0 -2.880772 4.322630 -1.178450 45 1 0 5.131362 -1.046965 2.236296 46 1 0 3.035157 -0.032157 -1.374397 47 1 0 7.254501 -0.322832 1.220372 48 1 0 5.179395 0.688024 -2.412265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443493 0.000000 3 F 8.753989 4.686092 0.000000 4 O 4.558914 4.266601 6.299782 0.000000 5 N 4.998821 3.442582 6.054510 2.947405 0.000000 6 N 2.562469 5.324259 8.682630 3.059107 4.796742 7 N 5.879769 4.574028 6.348971 2.793787 1.350469 8 N 7.090664 4.602919 5.845293 4.737498 2.188791 9 N 9.348453 12.788396 15.667157 9.403146 11.028014 10 C 3.819701 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120809 6.367644 2.394353 3.813484 12 C 3.595571 2.907617 6.363843 2.406878 1.443882 13 C 4.992521 2.372978 4.137125 2.422794 2.827204 14 C 3.952143 4.147231 6.399754 2.816485 4.995620 15 C 1.750776 4.153400 7.826523 2.989370 4.285523 16 C 5.224041 1.355136 3.593891 3.736508 3.319290 17 C 6.226580 3.619240 3.615195 2.750176 3.604291 18 C 2.538183 6.239467 9.936001 4.302071 5.611463 19 C 6.539889 2.339395 2.347080 4.867658 4.348020 20 C 7.383136 4.115794 2.357955 4.138650 4.572131 21 C 5.877038 3.475886 5.731596 4.168549 1.341924 22 C 1.713894 5.995724 10.129640 5.049017 5.793261 23 C 7.492605 3.596909 1.341143 4.996332 4.860666 24 C 3.977812 7.603918 11.070414 5.075730 6.564128 25 C 7.021203 5.092429 6.191982 3.991661 2.086440 26 C 4.708229 8.708393 12.385852 6.452648 7.719710 27 C 4.964740 8.000455 10.973658 4.764848 6.605860 28 C 6.082119 9.973183 13.472176 7.362939 8.731226 29 C 6.284175 9.359066 12.180601 5.932683 7.760112 30 C 6.762410 10.268885 13.382237 7.143040 8.752183 31 C 8.187734 11.653947 14.629079 8.365088 9.987799 32 H 2.799490 2.380470 6.075050 3.308997 4.055026 33 H 3.259609 3.880118 7.413363 2.557683 2.075297 34 H 3.275438 2.287057 6.392480 3.354552 2.058628 35 H 4.394589 4.987532 6.952218 2.517435 5.172429 36 H 4.824001 3.969103 5.469432 3.103883 5.121489 37 H 3.893228 4.672190 7.092062 3.844783 5.910825 38 H 5.153853 4.562922 6.350556 0.976454 2.469518 39 H 6.420445 4.494241 4.502813 2.327723 3.852891 40 H 6.956527 2.578316 2.610068 5.840514 5.032542 41 H 8.336565 5.200119 2.599406 4.761608 5.389340 42 H 5.765091 3.044181 5.746465 4.830970 2.129329 43 H 2.451459 6.803936 11.090202 6.082880 6.595916 44 H 7.966694 6.094433 6.628037 4.585486 3.127499 45 H 4.442548 8.700162 12.643260 6.964319 7.988890 46 H 4.885520 7.361803 10.034235 3.819607 5.919261 47 H 6.788878 10.843515 14.476035 8.409280 9.655099 48 H 7.107345 9.824878 12.281516 6.083379 8.049649 6 7 8 9 10 6 N 0.000000 7 N 5.103216 0.000000 8 N 6.963775 2.256432 0.000000 9 N 7.600623 10.649618 12.757266 0.000000 10 C 3.181546 2.946482 4.380432 10.282219 0.000000 11 C 2.481472 4.441094 5.821825 10.018446 1.556813 12 C 3.542391 2.417774 3.596315 10.326880 1.549607 13 C 4.625548 3.312489 4.120310 11.714477 1.531716 14 C 3.005882 5.362954 6.863220 10.067694 2.545497 15 C 1.296140 4.891763 6.455070 8.858928 2.527481 16 C 5.494209 4.140870 4.273502 12.836693 2.570995 17 C 5.437150 3.609935 4.433641 12.073914 2.543586 18 C 1.375198 5.967509 7.768293 6.859862 4.373478 19 C 6.826184 5.034093 4.723727 14.127944 3.861135 20 C 6.779560 4.595396 4.869357 13.426092 3.838689 21 C 6.039353 2.199213 1.322424 12.292859 3.504596 22 C 2.313879 6.416317 7.924830 7.771260 4.749339 23 C 7.357384 5.200962 4.985928 14.373147 4.327580 24 C 2.447093 6.680386 8.640854 5.392371 5.469681 25 C 6.416089 1.323813 1.353091 11.770740 4.038211 26 C 3.732658 7.887036 9.767118 4.832299 6.770292 27 C 2.823598 6.444580 8.575426 4.834664 5.503637 28 C 4.867320 8.737906 10.700421 3.509381 7.860369 29 C 4.207657 7.456345 9.620836 3.511748 6.795079 30 C 5.060683 8.548563 10.636620 2.592396 7.874589 31 C 6.455770 9.677407 11.782426 1.163117 9.189417 32 H 3.327603 4.928401 5.928488 10.927491 2.141949 33 H 2.962260 2.713228 4.211473 9.347431 2.162824 34 H 3.982572 3.298021 3.918900 10.980910 2.202740 35 H 2.758503 5.284893 7.046349 9.259439 2.814432 36 H 4.038090 5.455713 6.747064 11.014359 2.760776 37 H 3.258823 6.373955 7.828255 10.149510 3.496716 38 H 3.740507 1.953304 4.042309 9.572350 1.929180 39 H 5.193230 3.523890 4.778965 11.347629 2.703759 40 H 7.570608 5.853359 5.242597 14.984730 4.725327 41 H 7.517226 5.192418 5.483844 13.818876 4.710510 42 H 6.371666 3.226844 2.152265 12.903606 3.902730 43 H 3.357240 7.251080 8.663008 7.742016 5.762910 44 H 7.132979 2.102480 2.148239 11.960939 4.873171 45 H 4.091738 8.321598 10.052735 5.636730 7.076942 46 H 2.444734 5.667342 7.853737 5.657752 4.703876 47 H 5.835233 9.704704 11.608638 3.487454 8.849244 48 H 4.841994 7.573412 9.788676 3.491752 7.115595 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529643 3.903106 3.068514 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168108 3.068562 1.394853 3.851795 4.482294 17 C 3.550556 3.642473 1.395775 3.601657 4.884643 18 C 3.663710 4.373643 5.853221 4.278156 2.216762 19 C 4.447356 4.371852 2.449456 4.873483 5.823141 20 C 4.730511 4.799567 2.439733 4.669541 6.144466 21 C 4.799521 2.524810 3.397119 5.990140 5.388675 22 C 3.912754 4.485396 6.146257 4.781226 2.437355 23 C 5.070583 5.068841 2.795994 5.193437 6.515971 24 C 4.920836 5.486486 6.971307 5.317291 3.576347 25 C 5.569211 3.463471 4.003478 6.467330 6.133066 26 C 6.151737 6.646250 8.278819 6.580479 4.721861 27 C 5.191322 5.704687 6.952383 5.363938 4.109771 28 C 7.340061 7.765145 9.369788 7.652366 5.968856 29 C 6.552469 6.973255 8.216032 6.630075 5.495407 30 C 7.515825 7.910981 9.345831 7.677560 6.295675 31 C 8.889095 9.231057 10.638663 8.981210 7.706390 32 H 1.095297 2.815235 2.628978 2.157688 2.114854 33 H 2.845615 1.092639 3.454805 4.177583 2.610692 34 H 2.741914 1.088946 2.866477 4.219517 3.052874 35 H 2.160986 4.174182 3.533957 1.090877 2.732916 36 H 2.169506 4.237267 2.696318 1.093251 3.441287 37 H 2.165775 4.704276 4.012760 1.093144 2.734627 38 H 3.223606 2.413609 2.709343 3.775495 3.728404 39 H 3.728234 3.887080 2.129099 3.586936 4.898417 40 H 5.167059 5.049548 3.426738 5.665431 6.474273 41 H 5.611495 5.714214 3.426394 5.367358 6.999816 42 H 4.961064 2.863638 3.702388 6.235232 5.549646 43 H 4.950101 5.346895 7.144501 5.831238 3.498585 44 H 6.419990 4.446145 4.796314 7.181422 6.979359 45 H 6.339335 6.845367 8.564267 6.879378 4.850034 46 H 4.532379 5.080844 6.087452 4.612796 3.698056 47 H 8.283571 8.682868 10.364391 8.624591 6.868908 48 H 7.016639 7.394633 8.453150 6.966551 6.129114 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608746 6.747585 0.000000 19 C 1.385581 2.785608 7.972284 0.000000 20 C 2.760894 1.391686 8.091654 2.427681 0.000000 21 C 3.418188 4.103051 6.809821 4.130952 4.722898 22 C 6.634620 7.237745 1.373191 7.995892 8.515455 23 C 2.370772 2.388284 8.606835 1.388909 1.387969 24 C 7.866110 7.703990 1.467808 9.219249 9.080186 25 C 4.583479 4.098604 7.262501 5.181810 4.745926 26 C 9.093470 9.071744 2.508741 10.461131 10.444403 27 C 8.031945 7.449370 2.476685 9.332400 8.826355 28 C 10.276632 10.049841 3.777743 11.634810 11.433411 29 C 9.346406 8.606793 3.756700 10.627026 9.970107 30 C 10.394028 9.846143 4.267508 11.714321 11.222772 31 C 11.732663 11.054489 5.696758 13.036377 12.418700 32 H 2.754104 3.837010 4.316358 3.981997 4.808249 33 H 4.122629 4.470439 3.578371 5.447832 5.721386 34 H 2.913908 4.171444 4.667896 4.197609 5.168463 35 H 4.574472 3.812149 4.068037 5.598452 4.977176 36 H 3.397573 2.968708 5.339138 4.182319 3.826912 37 H 4.575657 4.603042 4.330639 5.541911 5.561463 38 H 3.983905 2.881601 4.847933 5.033955 4.193097 39 H 3.353242 1.084438 6.520214 3.869964 2.151083 40 H 2.154526 3.869361 8.638896 1.083796 3.413687 41 H 3.845355 2.167294 8.855330 3.403135 1.084567 42 H 3.321675 4.597413 7.073053 3.959599 5.097013 43 H 7.551613 8.273533 2.218442 8.904095 9.539433 44 H 5.464846 4.624639 7.983974 5.941415 5.158414 45 H 9.236170 9.481597 2.741122 10.608029 10.829781 46 H 7.248710 6.472829 2.661148 8.503907 7.838991 47 H 11.220538 11.088745 4.656949 12.588049 12.471321 48 H 9.671681 8.674386 4.626699 10.894557 10.001355 21 22 23 24 25 21 C 0.000000 22 C 6.830915 0.000000 23 C 4.712961 8.823593 0.000000 24 C 7.818152 2.537825 9.737702 0.000000 25 C 2.087147 7.641165 5.230764 7.970387 0.000000 26 C 8.919993 3.035043 11.051847 1.402921 9.145329 27 C 7.923335 3.766527 9.658377 1.403105 7.717732 28 C 9.957464 4.416211 12.139253 2.424540 9.969409 29 C 9.072253 4.950329 10.880105 2.424689 8.673071 30 C 10.029437 5.215545 12.065328 2.799978 9.757844 31 C 11.259768 6.621175 13.324544 4.229256 10.837103 32 H 4.794818 4.235886 4.841732 5.688578 5.922442 33 H 3.252366 3.764118 6.105016 4.580796 3.887727 34 H 2.648850 4.459151 5.152746 5.927763 4.131732 35 H 6.298033 4.864041 5.739780 4.855317 6.446914 36 H 5.964611 5.803992 4.337251 6.372013 6.411039 37 H 6.875155 4.702332 5.954260 5.378791 7.495196 38 H 3.676527 5.578206 5.086713 5.514818 3.138914 39 H 4.574330 7.202069 3.376877 7.304538 4.135080 40 H 4.612949 8.512986 2.163377 9.950805 5.907850 41 H 5.540601 9.384134 2.145529 9.744864 5.232625 42 H 1.080805 6.891306 4.799873 8.200894 3.147107 43 H 7.560210 1.081076 9.794803 2.946593 8.434237 44 H 3.132076 8.475677 5.778771 8.555221 1.081067 45 H 9.111682 2.745389 11.316580 2.163513 9.562214 46 H 7.258091 4.022664 8.734272 2.146586 6.942444 47 H 10.845764 5.084064 13.141089 3.409975 10.917008 48 H 9.366122 5.891503 11.014413 3.410213 8.734720 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812632 6.127965 8.077159 7.506245 8.384046 33 H 5.692833 4.836662 6.776298 6.072310 6.942421 34 H 6.976409 6.361843 8.189929 7.671576 8.499682 35 H 6.175518 4.653140 7.112681 5.833053 6.969398 36 H 7.656991 6.333566 8.709468 7.566429 8.673569 37 H 6.515656 5.584440 7.613280 6.829125 7.753738 38 H 6.857537 5.123452 7.696282 6.194163 7.411265 39 H 8.699353 6.870712 9.568411 7.934345 9.231987 40 H 11.136055 10.171218 12.359098 11.493732 12.526820 41 H 11.131777 9.360249 12.045731 10.422734 11.726776 42 H 9.237772 8.468716 10.358271 9.676483 10.560810 43 H 2.933858 4.309162 4.265564 5.311140 5.296187 44 H 9.732500 8.151848 10.447828 8.987537 10.109548 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395080 1.084923 3.876587 2.151520 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783044 0.000000 33 H 8.254345 3.315307 0.000000 34 H 9.860584 2.586406 1.779276 0.000000 35 H 8.209471 3.061822 4.262404 4.716026 0.000000 36 H 9.948436 2.505693 4.735635 4.530745 1.776280 37 H 9.060997 2.487798 4.900107 4.856844 1.774644 38 H 8.573015 4.032777 2.551112 3.470922 3.471076 39 H 10.371386 4.285238 4.506256 4.628191 3.475859 40 H 13.875757 4.519557 6.127140 4.669934 6.483459 41 H 12.857388 5.783727 6.574139 6.173512 5.530220 42 H 11.839606 4.719916 3.649181 2.548087 6.703190 43 H 6.631097 5.175624 4.582821 5.225087 5.926549 44 H 11.093500 6.855918 4.776514 5.183204 7.044361 45 H 4.584412 6.847286 5.922230 7.009736 6.633308 46 H 4.601479 5.550360 4.326404 5.843870 3.811724 47 H 2.671109 8.960852 7.679322 9.041078 8.128103 48 H 2.673001 8.033463 6.550714 8.194006 6.060795 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968049 4.812844 0.000000 39 H 3.090806 4.641438 2.413451 0.000000 40 H 5.004382 6.210141 6.009139 4.953679 0.000000 41 H 4.483353 6.254673 4.749606 2.504937 4.301250 42 H 6.199521 7.012986 4.499666 5.237216 4.204078 43 H 6.850909 5.680137 6.555619 8.257513 9.355012 44 H 7.085541 8.241591 3.658948 4.495529 6.698025 45 H 7.966171 6.713307 7.401859 9.220404 11.195451 46 H 5.504442 4.984599 4.192141 5.839712 9.393586 47 H 9.695163 8.521325 8.735835 10.632243 13.276071 48 H 7.813672 7.251100 6.270396 7.896645 11.817924 41 42 43 44 45 41 H 0.000000 42 H 6.003673 0.000000 43 H 10.426751 7.554470 0.000000 44 H 5.441000 4.163721 9.271370 0.000000 45 H 11.588565 9.308024 2.291551 10.231682 0.000000 46 H 8.329001 7.866897 4.771088 7.348522 4.296628 47 H 13.103839 11.201894 4.726092 11.404316 2.462558 48 H 10.348262 10.060902 6.330376 8.927427 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864663 0.0631279 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3650172442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3106732938 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2211 2053. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2815 2466. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000504 -0.000001628 -0.000000751 2 9 0.000000130 -0.000000220 0.000000220 3 9 -0.000000319 0.000000895 0.000000856 4 8 -0.000000425 0.000000250 0.000000080 5 7 0.000000110 -0.000000059 0.000000911 6 7 0.000000110 -0.000000680 -0.000000506 7 7 0.000000476 0.000000529 0.000001488 8 7 0.000000766 0.000000672 0.000002027 9 7 -0.000000106 -0.000000096 -0.000001138 10 6 0.000000031 0.000000070 0.000000453 11 6 -0.000000021 0.000000051 -0.000000381 12 6 0.000000261 -0.000000118 0.000000459 13 6 0.000000046 0.000000351 0.000000347 14 6 -0.000000314 0.000000306 -0.000000512 15 6 -0.000000098 0.000000356 -0.000000296 16 6 -0.000000081 0.000000009 0.000000644 17 6 -0.000000229 0.000000774 0.000000434 18 6 0.000000292 -0.000000747 -0.000000709 19 6 -0.000000020 0.000000350 0.000000471 20 6 -0.000000571 0.000000900 0.000000644 21 6 0.000000410 -0.000000533 0.000001022 22 6 0.000000185 -0.000000252 -0.000000693 23 6 -0.000000036 0.000000738 0.000000920 24 6 0.000000117 -0.000000515 -0.000000833 25 6 -0.000000337 -0.000000295 0.000001003 26 6 0.000000050 -0.000000711 -0.000001069 27 6 -0.000000161 -0.000000086 -0.000000551 28 6 -0.000000033 -0.000000775 -0.000000893 29 6 -0.000000356 0.000000022 -0.000000732 30 6 0.000000018 -0.000000215 -0.000001042 31 6 -0.000000196 -0.000000195 -0.000001010 32 1 0.000000087 -0.000000282 -0.000000337 33 1 0.000000166 -0.000000271 0.000000365 34 1 0.000000318 -0.000000446 0.000000344 35 1 -0.000000380 0.000000499 -0.000000596 36 1 -0.000000423 0.000000511 -0.000000455 37 1 -0.000000330 0.000000190 -0.000000963 38 1 -0.000000109 0.000000495 0.000000461 39 1 -0.000000282 0.000000940 0.000000410 40 1 0.000000158 0.000000151 0.000000625 41 1 -0.000000500 0.000001265 0.000000737 42 1 0.000000479 -0.000000338 0.000001174 43 1 0.000000433 -0.000001062 -0.000000864 44 1 0.000000115 0.000000576 0.000001743 45 1 0.000000322 -0.000001022 -0.000001129 46 1 -0.000000154 0.000000190 -0.000000498 47 1 0.000000238 -0.000000897 -0.000001213 48 1 -0.000000340 0.000000353 -0.000000666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002027 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000463 RMS 0.000000100 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= 2.14D-11 DEPred=-2.10D-11 R=-1.02D+00 Trust test=-1.02D+00 RLast= 7.19D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-2.59649083D-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= 2.19664419D-03 Quartic linear search produced a step of -0.72966. Iteration 1 RMS(Cart)= 0.00002263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 -0.00000 -0.00000 0.00000 -0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 -0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 -0.00000 -0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 -0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 -0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 -0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 0.00000 0.00000 -0.00000 0.00000 2.49902 R14 2.55697 -0.00000 -0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 0.00000 -0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 -0.00000 -0.00000 0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 -0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 -0.00000 0.00000 2.83886 R21 2.06981 -0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 -0.00000 0.00000 -0.00000 2.06479 R23 2.05781 -0.00000 -0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 -0.00000 0.00000 2.63589 R25 2.63763 0.00000 -0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 -0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 -0.00000 0.00000 2.06595 R28 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 -0.00000 0.00000 0.00000 2.61837 R30 2.62991 0.00000 0.00000 -0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 -0.00000 0.00000 2.04929 R32 2.59496 -0.00000 -0.00000 -0.00000 -0.00000 2.59496 R33 2.77375 -0.00000 -0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 1.86151 A3 2.09059 -0.00000 0.00000 0.00000 0.00000 2.09060 A4 1.91176 -0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 0.00000 -0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 0.00000 0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 -0.00000 -0.00000 0.00000 0.00000 1.78952 A9 1.87889 -0.00000 -0.00000 0.00000 -0.00000 1.87889 A10 1.90030 0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 -0.00000 -0.00000 0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 -0.00000 0.00000 1.92264 A13 1.90726 0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 -0.00000 -0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 -0.00000 -0.00000 0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 -0.00000 0.00000 1.94453 A17 1.85756 0.00000 0.00000 -0.00000 0.00000 1.85756 A18 1.92505 -0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 0.00000 -0.00000 0.00000 -0.00000 1.91038 A20 1.88471 -0.00000 -0.00000 0.00000 -0.00000 1.88471 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-3.12983 0.00000 0.00000 0.00000 0.00000 -3.12983 D102 0.02595 0.00000 0.00000 0.00000 0.00001 0.02596 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D104 -3.11844 -0.00000 0.00000 0.00000 0.00000 -3.11844 D105 3.13140 -0.00000 -0.00000 -0.00000 -0.00000 3.13140 D106 -0.00692 -0.00000 -0.00000 -0.00000 -0.00000 -0.00692 D107 -0.00746 -0.00000 -0.00000 -0.00000 -0.00000 -0.00746 D108 3.13740 0.00000 -0.00000 -0.00000 -0.00000 3.13740 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13922 0.00000 0.00000 -0.00000 0.00000 -3.13922 D111 3.12324 0.00000 -0.00000 -0.00000 -0.00000 3.12324 D112 -0.01164 0.00000 -0.00000 -0.00000 -0.00000 -0.01164 D113 0.00137 0.00000 0.00000 -0.00000 0.00000 0.00137 D114 -3.13818 0.00000 0.00000 -0.00000 0.00000 -3.13818 D115 3.13963 -0.00000 -0.00000 0.00000 0.00000 3.13963 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00008 D117 -0.00189 -0.00000 -0.00000 -0.00000 -0.00000 -0.00189 D118 -3.14053 -0.00000 -0.00000 0.00000 -0.00000 -3.14053 D119 3.13304 0.00000 -0.00000 -0.00000 -0.00000 3.13304 D120 -0.00560 -0.00000 -0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 -0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.018076D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664378 2.622774 2 9 0 -3.555855 -0.969141 1.768334 3 9 0 -6.961810 -0.892990 -1.449293 4 8 0 -0.770953 0.251594 -1.224661 5 7 0 -2.109167 1.983783 0.749143 6 7 0 1.548945 -1.080076 0.259551 7 7 0 -1.832921 2.689717 -0.368494 8 7 0 -3.694811 3.487540 0.625652 9 7 0 8.590533 0.979987 -1.725811 10 6 0 -1.492862 -0.226084 -0.115075 11 6 0 -0.877928 -1.596628 0.293745 12 6 0 -1.355134 0.789130 1.047531 13 6 0 -2.971501 -0.419451 -0.464914 14 6 0 -0.803465 -2.546281 -0.903092 15 6 0 0.481908 -1.425981 0.908982 16 6 0 -3.932428 -0.776913 0.480842 17 6 0 -3.422346 -0.231626 -1.772449 18 6 0 2.645811 -0.977203 1.082637 19 6 0 -5.275403 -0.941803 0.182403 20 6 0 -4.759809 -0.387371 -2.124198 21 6 0 -3.227286 2.461614 1.316811 22 6 0 2.399119 -1.256192 2.404364 23 6 0 -5.667103 -0.739848 -1.134735 24 6 0 3.931035 -0.573822 0.499592 25 6 0 -2.812044 3.580258 -0.395612 26 6 0 5.129831 -0.655477 1.223751 27 6 0 3.964125 -0.089725 -0.816941 28 6 0 6.329470 -0.255681 0.656725 29 6 0 5.158989 0.311292 -1.394561 30 6 0 6.349583 0.232042 -0.658459 31 6 0 7.584883 0.644214 -1.247516 32 1 0 -1.542631 -2.019849 1.054488 33 1 0 -0.300457 1.052195 1.158496 34 1 0 -1.726045 0.385126 1.988280 35 1 0 -0.126062 -2.143096 -1.657134 36 1 0 -1.792344 -2.676706 -1.350648 37 1 0 -0.432888 -3.524755 -0.586509 38 1 0 -0.969627 1.204763 -1.298561 39 1 0 -2.689631 0.037796 -2.525141 40 1 0 -5.988799 -1.215309 0.951086 41 1 0 -5.101274 -0.239680 -3.142959 42 1 0 -3.649762 2.040211 2.217962 43 1 0 3.081133 -1.233089 3.242845 44 1 0 -2.880755 4.322627 -1.178474 45 1 0 5.131367 -1.047033 2.236273 46 1 0 3.035144 -0.032094 -1.374373 47 1 0 7.254506 -0.322886 1.220356 48 1 0 5.179381 0.688100 -2.412235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443492 0.000000 3 F 8.753989 4.686091 0.000000 4 O 4.558920 4.266602 6.299781 0.000000 5 N 4.998830 3.442588 6.054509 2.947404 0.000000 6 N 2.562469 5.324257 8.682632 3.059110 4.796740 7 N 5.879777 4.574033 6.348970 2.793785 1.350469 8 N 7.090671 4.602938 5.845316 4.737504 2.188791 9 N 9.348451 12.788389 15.667159 9.403145 11.027991 10 C 3.819705 2.890555 5.668712 1.407305 2.451574 11 C 2.841767 3.120809 6.367646 2.394352 3.813486 12 C 3.595579 2.907619 6.363841 2.406878 1.443882 13 C 4.992523 2.372978 4.137125 2.422793 2.827205 14 C 3.952141 4.147233 6.399759 2.816482 4.995620 15 C 1.750776 4.153398 7.826524 2.989373 4.285523 16 C 5.224041 1.355136 3.593891 3.736508 3.319293 17 C 6.226582 3.619240 3.615195 2.750174 3.604289 18 C 2.538183 6.239463 9.936002 4.302074 5.611459 19 C 6.539888 2.339395 2.347080 4.867657 4.348022 20 C 7.383137 4.115795 2.357955 4.138649 4.572129 21 C 5.877045 3.475904 5.731611 4.168553 1.341924 22 C 1.713894 5.995720 10.129639 5.049020 5.793258 23 C 7.492605 3.596909 1.341144 4.996331 4.860665 24 C 3.977812 7.603914 11.070415 5.075732 6.564119 25 C 7.021211 5.092440 6.191990 3.991663 2.086440 26 C 4.708228 8.708392 12.385853 6.452655 7.719717 27 C 4.964739 8.000445 10.973658 4.764840 6.605825 28 C 6.082118 9.973181 13.472178 7.362944 8.731227 29 C 6.284174 9.359055 12.180601 5.932676 7.760076 30 C 6.762409 10.268879 13.382238 7.143039 8.752165 31 C 8.187732 11.653940 14.629080 8.365087 9.987778 32 H 2.799490 2.380470 6.075050 3.308997 4.055030 33 H 3.259615 3.880118 7.413362 2.557687 2.075297 34 H 3.275448 2.287055 6.392474 3.354552 2.058627 35 H 4.394587 4.987533 6.952224 2.517432 5.172428 36 H 4.824000 3.969106 5.469438 3.103877 5.121489 37 H 3.893224 4.672191 7.092066 3.844781 5.910826 38 H 5.153860 4.562924 6.350555 0.976455 2.469517 39 H 6.420447 4.494241 4.502813 2.327721 3.852887 40 H 6.956524 2.578315 2.610069 5.840513 5.032545 41 H 8.336567 5.200119 2.599406 4.761606 5.389337 42 H 5.765098 3.044204 5.746484 4.830977 2.129330 43 H 2.451460 6.803930 11.090200 6.082882 6.595909 44 H 7.966702 6.094444 6.628047 4.585488 3.127499 45 H 4.442548 8.700165 12.643261 6.964329 7.988913 46 H 4.885519 7.361789 10.034234 3.819591 5.919208 47 H 6.788877 10.843516 14.476038 8.409288 9.655109 48 H 7.107344 9.824864 12.281515 6.083367 8.049599 6 7 8 9 10 6 N 0.000000 7 N 5.103213 0.000000 8 N 6.963772 2.256432 0.000000 9 N 7.600624 10.649594 12.757228 0.000000 10 C 3.181546 2.946482 4.380441 10.282214 0.000000 11 C 2.481472 4.441094 5.821834 10.018447 1.556813 12 C 3.542389 2.417775 3.596316 10.326865 1.549607 13 C 4.625549 3.312490 4.120327 11.714475 1.531716 14 C 3.005882 5.362951 6.863231 10.067702 2.545497 15 C 1.296140 4.891763 6.455072 8.858929 2.527481 16 C 5.494208 4.140873 4.273522 12.836688 2.570995 17 C 5.437152 3.609932 4.433657 12.073916 2.543586 18 C 1.375197 5.967505 7.768285 6.859861 4.373477 19 C 6.826184 5.034094 4.723750 14.127941 3.861135 20 C 6.779563 4.595393 4.869376 13.426094 3.838689 21 C 6.039350 2.199213 1.322424 12.292828 3.504604 22 C 2.313879 6.416315 7.924822 7.771257 4.749338 23 C 7.357386 5.200961 4.985951 14.373148 4.327580 24 C 2.447093 6.680377 8.640838 5.392371 5.469679 25 C 6.416086 1.323813 1.353091 11.770709 4.038215 26 C 3.732655 7.887045 9.767120 4.832299 6.770295 27 C 2.823602 6.444543 8.575384 4.834664 5.503627 28 C 4.867319 8.737909 10.700415 3.509381 7.860370 29 C 4.207660 7.456307 9.620789 3.511748 6.795070 30 C 5.060684 8.548544 10.636591 2.592396 7.874585 31 C 6.455771 9.677385 11.782392 1.163116 9.189412 32 H 3.327602 4.928403 5.928501 10.927492 2.141950 33 H 2.962257 2.713231 4.211469 9.347414 2.162825 34 H 3.982572 3.298021 3.918899 10.980897 2.202738 35 H 2.758503 5.284888 7.046357 9.259448 2.814432 36 H 4.038091 5.455709 6.747079 11.014367 2.760775 37 H 3.258824 6.373953 7.828267 10.149524 3.496716 38 H 3.740509 1.953301 4.042313 9.572341 1.929180 39 H 5.193234 3.523885 4.778976 11.347632 2.703758 40 H 7.570607 5.853361 5.242621 14.984726 4.725327 41 H 7.517230 5.192414 5.483861 13.818881 4.710510 42 H 6.371665 3.226844 2.152265 12.903574 3.902739 43 H 3.357239 7.251075 8.662994 7.742010 5.762908 44 H 7.132976 2.102480 2.148238 11.960906 4.873175 45 H 4.091732 8.321623 10.052755 5.636731 7.076949 46 H 2.444741 5.667284 7.853676 5.657752 4.703860 47 H 5.835230 9.704717 11.608642 3.487455 8.849248 48 H 4.841999 7.573356 9.788611 3.491752 7.115582 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529642 3.903106 3.068515 0.000000 15 C 1.502261 2.881083 3.850549 2.488145 0.000000 16 C 3.168108 3.068562 1.394853 3.851798 4.482293 17 C 3.550557 3.642471 1.395775 3.601659 4.884645 18 C 3.663709 4.373640 5.853221 4.278157 2.216762 19 C 4.447357 4.371851 2.449456 4.873487 5.823141 20 C 4.730513 4.799565 2.439733 4.669545 6.144468 21 C 4.799528 2.524810 3.397132 5.990150 5.388677 22 C 3.912754 4.485394 6.146256 4.781228 2.437355 23 C 5.070584 5.068839 2.795994 5.193441 6.515971 24 C 4.920836 5.486479 6.971306 5.317293 3.576347 25 C 5.569215 3.463472 4.003486 6.467334 6.133067 26 C 6.151735 6.646256 8.278821 6.580471 4.721859 27 C 5.191325 5.704661 6.952378 5.363954 4.109772 28 C 7.340059 7.765146 9.369789 7.652361 5.968854 29 C 6.552472 6.973230 8.216026 6.630092 5.495408 30 C 7.515826 7.910968 9.345829 7.677566 6.295675 31 C 8.889096 9.231043 10.638661 8.981218 7.706391 32 H 1.095297 2.815239 2.628978 2.157687 2.114854 33 H 2.845615 1.092639 3.454805 4.177582 2.610691 34 H 2.741915 1.088946 2.866473 4.219518 3.052876 35 H 2.160986 4.174180 3.533959 1.090877 2.732916 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709343 3.775492 3.728406 39 H 3.728235 3.887077 2.129099 3.586938 4.898419 40 H 5.167060 5.049547 3.426738 5.665435 6.474272 41 H 5.611497 5.714212 3.426394 5.367362 6.999818 42 H 4.961075 2.863639 3.702404 6.235246 5.549649 43 H 4.950102 5.346891 7.144499 5.831241 3.498585 44 H 6.419994 4.446146 4.796322 7.181425 6.979360 45 H 6.339329 6.845386 8.564271 6.879360 4.850029 46 H 4.532385 5.080804 6.087442 4.612826 3.698060 47 H 8.283568 8.682877 10.364395 8.624582 6.868905 48 H 7.016644 7.394598 8.453142 6.966576 6.129117 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608744 6.747587 0.000000 19 C 1.385581 2.785609 7.972283 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418205 4.103062 6.809814 4.130969 4.722910 22 C 6.634617 7.237746 1.373191 7.995889 8.515455 23 C 2.370772 2.388284 8.606835 1.388909 1.387969 24 C 7.866108 7.703991 1.467808 9.219247 9.080188 25 C 4.583489 4.098610 7.262496 5.181821 4.745933 26 C 9.093470 9.071747 2.508740 10.461132 10.444406 27 C 8.031938 7.449368 2.476685 9.332395 8.826355 28 C 10.276632 10.049845 3.777743 11.634810 11.433415 29 C 9.346400 8.606792 3.756700 10.627021 9.970108 30 C 10.394025 9.846145 4.267507 11.714318 11.222774 31 C 11.732659 11.054490 5.696758 13.036375 12.418702 32 H 2.754104 3.837010 4.316358 3.981997 4.808249 33 H 4.122628 4.470439 3.578366 5.447832 5.721385 34 H 2.913903 4.171439 4.667896 4.197603 5.168457 35 H 4.574475 3.812153 4.068037 5.598457 4.977182 36 H 3.397577 2.968710 5.339138 4.182324 3.826916 37 H 4.575659 4.603044 4.330641 5.541914 5.561467 38 H 3.983906 2.881599 4.847934 5.033955 4.193095 39 H 3.353242 1.084438 6.520217 3.869964 2.151084 40 H 2.154526 3.869361 8.638893 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321697 4.597427 7.073046 3.959623 5.097029 43 H 7.551609 8.273532 2.218441 8.904091 9.539432 44 H 5.464856 4.624645 7.983968 5.941426 5.158422 45 H 9.236173 9.481601 2.741121 10.608031 10.829784 46 H 7.248699 6.472825 2.661148 8.503900 7.838990 47 H 11.220540 11.088750 4.656949 12.588050 12.471326 48 H 9.671671 8.674384 4.626699 10.894551 10.001355 21 22 23 24 25 21 C 0.000000 22 C 6.830907 0.000000 23 C 4.712976 8.823592 0.000000 24 C 7.818138 2.537824 9.737702 0.000000 25 C 2.087147 7.641160 5.230772 7.970375 0.000000 26 C 8.919996 3.035044 11.051848 1.402920 9.145335 27 C 7.923296 3.766523 9.658375 1.403105 7.717691 28 C 9.957459 4.416211 12.139254 2.424540 9.969408 29 C 9.072212 4.950325 10.880104 2.424688 8.673027 30 C 10.029412 5.215543 12.065328 2.799977 9.757820 31 C 11.259739 6.621172 13.324544 4.229256 10.837074 32 H 4.794829 4.235886 4.841732 5.688578 5.922448 33 H 3.252361 3.764114 6.105015 4.580787 3.887727 34 H 2.648848 4.459152 5.152740 5.927759 4.131731 35 H 6.298039 4.864042 5.739786 4.855319 6.446915 36 H 5.964623 5.803993 4.337256 6.372015 6.411043 37 H 6.875165 4.702336 5.954264 5.378796 7.495200 38 H 3.676529 5.578208 5.086711 5.514817 3.138915 39 H 4.574338 7.202070 3.376877 7.304540 4.135083 40 H 4.612967 8.512982 2.163377 9.950802 5.907861 41 H 5.540611 9.384135 2.145529 9.744867 5.232630 42 H 1.080805 6.891298 4.799892 8.200880 3.147107 43 H 7.560197 1.081076 9.794801 2.946591 8.434228 44 H 3.132076 8.475673 5.778780 8.555209 1.081067 45 H 9.111701 2.745393 11.316581 2.163512 9.562239 46 H 7.258036 4.022661 8.734268 2.146587 6.942382 47 H 10.845769 5.084065 13.141091 3.409975 10.917019 48 H 9.366066 5.891499 11.014411 3.410213 8.734656 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812628 6.127968 8.077157 7.506248 8.384047 33 H 5.692840 4.836630 6.776300 6.072280 6.942407 34 H 6.976417 6.361823 8.189932 7.671555 8.499672 35 H 6.175510 4.653159 7.112676 5.833071 6.969405 36 H 7.656984 6.333581 8.709464 7.566444 8.673576 37 H 6.515646 5.584466 7.613275 6.829150 7.753748 38 H 6.857546 5.123433 7.696288 6.194145 7.411259 39 H 8.699357 6.870712 9.568416 7.934346 9.231989 40 H 11.136054 10.171212 12.359097 11.493726 12.526816 41 H 11.131781 9.360251 12.045736 10.422737 11.726781 42 H 9.237772 8.468680 10.358264 9.676444 10.560785 43 H 2.933860 4.309155 4.265563 5.311132 5.296182 44 H 9.732507 8.151806 10.447827 8.987490 10.109523 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254328 3.315308 0.000000 34 H 9.860572 2.586410 1.779276 0.000000 35 H 8.209480 3.061822 4.262402 4.716026 0.000000 36 H 9.948444 2.505693 4.735634 4.530745 1.776280 37 H 9.061009 2.487798 4.900107 4.856847 1.774644 38 H 8.573008 4.032778 2.551116 3.470922 3.471072 39 H 10.371389 4.285237 4.506256 4.628187 3.475862 40 H 13.875753 4.519556 6.127138 4.669929 6.483463 41 H 12.857393 5.783727 6.574139 6.173506 5.530227 42 H 11.839577 4.719932 3.649176 2.548087 6.703200 43 H 6.631091 5.175625 4.582813 5.225085 5.926551 44 H 11.093470 6.855924 4.776515 5.183204 7.044361 45 H 4.584413 6.847280 5.922253 7.009756 6.633289 46 H 4.601479 5.550366 4.326355 5.843837 3.811759 47 H 2.671109 8.960849 7.679332 9.041088 8.128093 48 H 2.673001 8.033467 6.550673 8.193976 6.060823 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968045 4.812842 0.000000 39 H 3.090806 4.641439 2.413447 0.000000 40 H 5.004388 6.210144 6.009138 4.953679 0.000000 41 H 4.483357 6.254677 4.749603 2.504938 4.301250 42 H 6.199539 7.013000 4.499669 5.237226 4.204102 43 H 6.850911 5.680143 6.555619 8.257514 9.355006 44 H 7.085545 8.241594 3.658949 4.495532 6.698036 45 H 7.966154 6.713281 7.401876 9.220409 11.195451 46 H 5.504469 4.984642 4.192107 5.839709 9.393578 47 H 9.695154 8.521311 8.735846 10.632248 13.276070 48 H 7.813695 7.251137 6.270368 7.896645 11.817916 41 42 43 44 45 41 H 0.000000 42 H 6.003687 0.000000 43 H 10.426751 7.554457 0.000000 44 H 5.441006 4.163721 9.271361 0.000000 45 H 11.588568 9.308042 2.291564 10.231708 0.000000 46 H 8.329003 7.866847 4.771080 7.348458 4.296628 47 H 13.103844 11.201897 4.726095 11.404327 2.462558 48 H 10.348266 10.060849 6.330366 8.927359 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864657 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3646820485 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3103381627 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-75410.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 0.000000 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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1499. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1499. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 809 242. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000338 -0.000000838 -0.000000594 2 9 0.000000211 -0.000000244 0.000000229 3 9 -0.000000208 0.000000910 0.000000903 4 8 -0.000000206 0.000000383 0.000000225 5 7 0.000000401 0.000000028 0.000000973 6 7 0.000000137 -0.000000151 -0.000000571 7 7 0.000000144 0.000000291 0.000001260 8 7 0.000000342 0.000000218 0.000001763 9 7 -0.000000084 -0.000000089 -0.000001150 10 6 0.000000041 0.000000112 0.000000190 11 6 -0.000000131 -0.000000038 -0.000000285 12 6 0.000000107 -0.000000186 0.000000520 13 6 -0.000000059 0.000000312 0.000000443 14 6 -0.000000294 0.000000323 -0.000000598 15 6 -0.000000001 -0.000000350 -0.000000386 16 6 -0.000000103 0.000000083 0.000000484 17 6 -0.000000276 0.000000748 0.000000484 18 6 0.000000162 -0.000000467 -0.000000712 19 6 0.000000118 0.000000327 0.000000616 20 6 -0.000000406 0.000000930 0.000000669 21 6 0.000000336 -0.000000361 0.000001169 22 6 0.000000354 -0.000000864 -0.000000831 23 6 -0.000000324 0.000000692 0.000000754 24 6 0.000000066 -0.000000451 -0.000000782 25 6 0.000000201 0.000000160 0.000001279 26 6 -0.000000098 -0.000000717 -0.000001017 27 6 -0.000000167 -0.000000198 -0.000000490 28 6 0.000000105 -0.000000770 -0.000000777 29 6 -0.000000497 0.000000036 -0.000000877 30 6 -0.000000096 -0.000000265 -0.000000967 31 6 0.000000034 -0.000000140 -0.000001095 32 1 0.000000062 -0.000000214 -0.000000331 33 1 0.000000243 -0.000000344 0.000000327 34 1 0.000000417 -0.000000438 0.000000399 35 1 -0.000000409 0.000000478 -0.000000591 36 1 -0.000000414 0.000000507 -0.000000469 37 1 -0.000000333 0.000000183 -0.000000916 38 1 -0.000000118 0.000000425 0.000000495 39 1 -0.000000366 0.000000916 0.000000422 40 1 0.000000080 0.000000150 0.000000594 41 1 -0.000000512 0.000001258 0.000000751 42 1 0.000000540 -0.000000379 0.000001191 43 1 0.000000405 -0.000001194 -0.000000862 44 1 0.000000127 0.000000561 0.000001709 45 1 0.000000324 -0.000000979 -0.000001157 46 1 -0.000000166 0.000000179 -0.000000472 47 1 0.000000258 -0.000000863 -0.000001250 48 1 -0.000000286 0.000000331 -0.000000669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001763 RMS 0.000000592 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 0.000000049 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= -5.96D-11 DEPred=-3.02D-11 R= 1.97D+00 Trust test= 1.97D+00 RLast= 8.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-2.37295884D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664431D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001974 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 -0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 -0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59496 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 -0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 0.00000 0.00000 -0.00000 -0.00000 2.09060 A4 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 -0.00000 0.00000 -0.00000 -0.00000 2.26832 A6 1.95702 -0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 -0.00000 0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 -0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 0.00000 0.00000 -0.00000 -0.00000 1.90030 A11 1.93689 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 -0.00000 0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 -0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.94453 0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 -0.00000 0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 -0.00000 0.00000 -0.00000 -0.00000 1.92505 A19 1.91038 0.00000 0.00000 -0.00000 -0.00000 1.91038 A20 1.88471 -0.00000 0.00000 0.00000 0.00000 1.88471 A21 1.91835 0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 0.00000 0.00000 -0.00000 -0.00000 1.90272 A23 1.88349 -0.00000 0.00000 0.00000 0.00000 1.88349 A24 1.89623 -0.00000 0.00000 -0.00000 -0.00000 1.89623 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90749 -0.00000 0.00000 -0.00000 -0.00000 1.90749 A27 2.14424 0.00000 0.00000 0.00000 0.00000 2.14424 A28 2.10457 -0.00000 0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 -0.00000 0.00000 -0.00000 -0.00000 2.03435 A30 1.91942 0.00000 0.00000 0.00000 0.00000 1.91942 A31 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A32 1.92369 -0.00000 0.00000 -0.00000 -0.00000 1.92369 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A38 2.17768 0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04553 0.00000 0.00000 0.00000 0.00000 2.04553 A41 2.15577 0.00000 0.00000 0.00000 0.00000 2.15578 A42 2.13192 -0.00000 0.00000 0.00000 0.00000 2.13192 A43 2.05488 0.00000 0.00000 0.00000 0.00000 2.05488 A44 2.09637 0.00000 0.00000 -0.00000 -0.00000 2.09637 A45 2.00160 0.00000 0.00000 -0.00000 -0.00000 2.00160 A46 2.07282 0.00000 0.00000 -0.00000 -0.00000 2.07282 A47 2.20865 -0.00000 0.00000 0.00000 0.00000 2.20865 A48 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 A49 2.11211 0.00000 0.00000 0.00000 0.00000 2.11211 A50 2.12194 -0.00000 0.00000 -0.00000 -0.00000 2.12194 A51 2.06741 -0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12322 0.00000 0.00000 -0.00000 -0.00000 2.12322 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 1.92807 0.00000 0.00000 0.00000 0.00000 1.92807 A55 2.14073 -0.00000 0.00000 -0.00000 -0.00000 2.14072 A56 2.21437 0.00000 0.00000 0.00000 0.00000 2.21437 A57 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A58 2.11025 -0.00000 0.00000 -0.00000 -0.00000 2.11025 A59 2.25088 0.00000 0.00000 0.00000 0.00000 2.25088 A60 2.06926 0.00000 0.00000 -0.00000 -0.00000 2.06926 A61 2.08615 -0.00000 0.00000 0.00000 0.00000 2.08615 A62 2.12777 0.00000 0.00000 -0.00000 -0.00000 2.12777 A63 2.12607 -0.00000 0.00000 0.00000 0.00000 2.12607 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.07631 0.00000 0.00000 -0.00000 -0.00000 2.07631 A66 2.00532 -0.00000 0.00000 -0.00000 -0.00000 2.00532 A67 2.12209 0.00000 0.00000 -0.00000 -0.00000 2.12209 A68 2.15574 0.00000 0.00000 0.00000 0.00000 2.15574 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09860 0.00000 0.00000 0.00000 0.00000 2.09860 A71 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A72 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A73 2.07171 -0.00000 0.00000 -0.00000 -0.00000 2.07171 A74 2.10427 -0.00000 0.00000 -0.00000 -0.00000 2.10427 A75 2.09013 -0.00000 0.00000 -0.00000 -0.00000 2.09013 A76 2.10304 0.00000 0.00000 0.00000 0.00000 2.10304 A77 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08999 A78 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A79 2.10278 0.00000 0.00000 0.00000 0.00000 2.10278 A80 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A81 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A82 2.09328 0.00000 0.00000 -0.00000 -0.00000 2.09328 A83 2.09586 0.00000 0.00000 0.00000 0.00000 2.09586 A84 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 A85 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12107 0.00000 0.00000 -0.00000 -0.00000 -3.12107 D3 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D4 3.12494 0.00000 0.00000 0.00000 0.00000 3.12494 D5 -2.84355 -0.00000 0.00000 -0.00000 -0.00000 -2.84355 D6 -0.75946 0.00000 0.00000 -0.00000 -0.00000 -0.75946 D7 1.35325 0.00000 0.00000 -0.00000 -0.00000 1.35325 D8 3.00372 -0.00000 0.00000 -0.00001 -0.00001 3.00371 D9 0.01494 -0.00000 0.00000 0.00000 0.00000 0.01494 D10 -1.01660 -0.00000 0.00000 -0.00000 -0.00000 -1.01661 D11 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0.00000 0.00000 0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.979987D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664386 2.622768 2 9 0 -3.555856 -0.969137 1.768334 3 9 0 -6.961808 -0.892987 -1.449296 4 8 0 -0.770954 0.251605 -1.224657 5 7 0 -2.109170 1.983784 0.749155 6 7 0 1.548946 -1.080072 0.259548 7 7 0 -1.832925 2.689724 -0.368478 8 7 0 -3.694828 3.487527 0.625661 9 7 0 8.590539 0.979973 -1.725815 10 6 0 -1.492861 -0.226078 -0.115074 11 6 0 -0.877927 -1.596623 0.293741 12 6 0 -1.355134 0.789132 1.047536 13 6 0 -2.971500 -0.419446 -0.464914 14 6 0 -0.803463 -2.546272 -0.903101 15 6 0 0.481909 -1.425980 0.908978 16 6 0 -3.932428 -0.776909 0.480842 17 6 0 -3.422344 -0.231620 -1.772449 18 6 0 2.645812 -0.977204 1.082635 19 6 0 -5.275402 -0.941800 0.182401 20 6 0 -4.759807 -0.387366 -2.124199 21 6 0 -3.227297 2.461601 1.316818 22 6 0 2.399121 -1.256200 2.404361 23 6 0 -5.667101 -0.739845 -1.134737 24 6 0 3.931037 -0.573823 0.499591 25 6 0 -2.812057 3.580255 -0.395599 26 6 0 5.129828 -0.655445 1.223763 27 6 0 3.964134 -0.089761 -0.816954 28 6 0 6.329467 -0.255652 0.656736 29 6 0 5.158998 0.311253 -1.394576 30 6 0 6.349587 0.232034 -0.658461 31 6 0 7.584889 0.644203 -1.247520 32 1 0 -1.542630 -2.019848 1.054481 33 1 0 -0.300457 1.052198 1.158499 34 1 0 -1.726040 0.385124 1.988286 35 1 0 -0.126060 -2.143083 -1.657141 36 1 0 -1.792342 -2.676695 -1.350657 37 1 0 -0.432886 -3.524746 -0.586521 38 1 0 -0.969630 1.204774 -1.298555 39 1 0 -2.689629 0.037804 -2.525141 40 1 0 -5.988799 -1.215306 0.951083 41 1 0 -5.101271 -0.239675 -3.142961 42 1 0 -3.649773 2.040191 2.217966 43 1 0 3.081134 -1.233105 3.242841 44 1 0 -2.880772 4.322626 -1.178459 45 1 0 5.131360 -1.046970 2.236296 46 1 0 3.035157 -0.032154 -1.374395 47 1 0 7.254500 -0.322831 1.220377 48 1 0 5.179395 0.688033 -2.412260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443495 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558921 4.266601 6.299780 0.000000 5 N 4.998832 3.442581 6.054510 2.947405 0.000000 6 N 2.562469 5.324260 8.682631 3.059113 4.796743 7 N 5.879781 4.574027 6.348970 2.793788 1.350469 8 N 7.090674 4.602919 5.845298 4.737500 2.188791 9 N 9.348453 12.788394 15.667161 9.403150 11.028004 10 C 3.819706 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120812 6.367644 2.394352 3.813486 12 C 3.595581 2.907617 6.363843 2.406878 1.443882 13 C 4.992523 2.372978 4.137125 2.422793 2.827205 14 C 3.952140 4.147238 6.399757 2.816482 4.995620 15 C 1.750776 4.153401 7.826523 2.989374 4.285525 16 C 5.224042 1.355136 3.593890 3.736507 3.319290 17 C 6.226581 3.619240 3.615195 2.750173 3.604293 18 C 2.538183 6.239466 9.936002 4.302077 5.611463 19 C 6.539889 2.339395 2.347080 4.867656 4.348020 20 C 7.383136 4.115794 2.357955 4.138648 4.572132 21 C 5.877048 3.475886 5.731599 4.168550 1.341924 22 C 1.713894 5.995722 10.129639 5.049022 5.793262 23 C 7.492605 3.596909 1.341143 4.996330 4.860666 24 C 3.977812 7.603917 11.070416 5.075735 6.564125 25 C 7.021215 5.092426 6.191979 3.991660 2.086440 26 C 4.708227 8.708390 12.385852 6.452653 7.719707 27 C 4.964740 8.000454 10.973661 4.764851 6.605854 28 C 6.082118 9.973180 13.472177 7.362943 8.731221 29 C 6.284175 9.359063 12.180604 5.932686 7.760103 30 C 6.762410 10.268883 13.382239 7.143044 8.752176 31 C 8.187734 11.653945 14.629082 8.365092 9.987790 32 H 2.799490 2.380475 6.075048 3.308996 4.055029 33 H 3.259622 3.880118 7.413362 2.557685 2.075297 34 H 3.275447 2.287057 6.392481 3.354552 2.058628 35 H 4.394586 4.987537 6.952222 2.517432 5.172428 36 H 4.823999 3.969111 5.469435 3.103876 5.121489 37 H 3.893222 4.672197 7.092063 3.844781 5.910826 38 H 5.153864 4.562922 6.350553 0.976454 2.469519 39 H 6.420446 4.494241 4.502813 2.327720 3.852893 40 H 6.956526 2.578316 2.610068 5.840512 5.032542 41 H 8.336566 5.200119 2.599406 4.761606 5.389341 42 H 5.765100 3.044182 5.746470 4.830972 2.129329 43 H 2.451459 6.803932 11.090199 6.082885 6.595916 44 H 7.966706 6.094431 6.628034 4.585486 3.127499 45 H 4.442546 8.700159 12.643260 6.964324 7.988888 46 H 4.885520 7.361802 10.034239 3.819610 5.919254 47 H 6.788877 10.843512 14.476036 8.409285 9.655093 48 H 7.107346 9.824876 12.281520 6.083381 8.049639 6 7 8 9 10 6 N 0.000000 7 N 5.103218 0.000000 8 N 6.963776 2.256432 0.000000 9 N 7.600624 10.649611 12.757253 0.000000 10 C 3.181547 2.946483 4.380435 10.282218 0.000000 11 C 2.481473 4.441095 5.821828 10.018447 1.556813 12 C 3.542390 2.417774 3.596315 10.326873 1.549607 13 C 4.625550 3.312490 4.120314 11.714478 1.531715 14 C 3.005882 5.362953 6.863223 10.067698 2.545497 15 C 1.296140 4.891766 6.455072 8.858929 2.527482 16 C 5.494210 4.140870 4.273504 12.836692 2.570995 17 C 5.437152 3.609936 4.433647 12.073918 2.543586 18 C 1.375197 5.967511 7.768293 6.859862 4.373479 19 C 6.826185 5.034092 4.723730 14.127944 3.861135 20 C 6.779562 4.595397 4.869364 13.426096 3.838689 21 C 6.039352 2.199213 1.322424 12.292847 3.504598 22 C 2.313879 6.416320 7.924830 7.771260 4.749340 23 C 7.357386 5.200962 4.985934 14.373150 4.327580 24 C 2.447093 6.680385 8.640850 5.392372 5.469682 25 C 6.416091 1.323813 1.353091 11.770732 4.038211 26 C 3.732657 7.887035 9.767113 4.832300 6.770292 27 C 2.823598 6.444576 8.575420 4.834665 5.503637 28 C 4.867320 8.737904 10.700414 3.509382 7.860368 29 C 4.207658 7.456339 9.620827 3.511749 6.795078 30 C 5.060684 8.548558 10.636611 2.592397 7.874588 31 C 6.455771 9.677401 11.782415 1.163117 9.189416 32 H 3.327603 4.928403 5.928493 10.927492 2.141949 33 H 2.962259 2.713228 4.211472 9.347421 2.162824 34 H 3.982570 3.298021 3.918900 10.980901 2.202740 35 H 2.758503 5.284890 7.046351 9.259443 2.814432 36 H 4.038090 5.455710 6.747067 11.014362 2.760775 37 H 3.258823 6.373954 7.828258 10.149517 3.496716 38 H 3.740513 1.953305 4.042310 9.572352 1.929180 39 H 5.193232 3.523892 4.778971 11.347634 2.703758 40 H 7.570609 5.853357 5.242599 14.984730 4.725327 41 H 7.517229 5.192419 5.483851 13.818882 4.710510 42 H 6.371665 3.226844 2.152265 12.903592 3.902732 43 H 3.357239 7.251083 8.663006 7.742015 5.762910 44 H 7.132981 2.102480 2.148239 11.960932 4.873171 45 H 4.091737 8.321599 10.052731 5.636731 7.076942 46 H 2.444734 5.667337 7.853730 5.657753 4.703876 47 H 5.835233 9.704702 11.608630 3.487455 8.849244 48 H 4.841995 7.573404 9.788665 3.491753 7.115593 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068514 0.000000 15 C 1.502261 2.881084 3.850549 2.488144 0.000000 16 C 3.168109 3.068562 1.394853 3.851799 4.482294 17 C 3.550554 3.642473 1.395775 3.601655 4.884643 18 C 3.663710 4.373642 5.853222 4.278156 2.216762 19 C 4.447357 4.371852 2.449455 4.873487 5.823141 20 C 4.730511 4.799568 2.439733 4.669540 6.144466 21 C 4.799523 2.524810 3.397121 5.990142 5.388677 22 C 3.912754 4.485397 6.146256 4.781227 2.437354 23 C 5.070583 5.068841 2.795994 5.193439 6.515971 24 C 4.920836 5.486483 6.971307 5.317292 3.576347 25 C 5.569212 3.463471 4.003478 6.467328 6.133068 26 C 6.151737 6.646246 8.278819 6.580480 4.721860 27 C 5.191322 5.704681 6.952384 5.363940 4.109771 28 C 7.340061 7.765139 9.369788 7.652367 5.968855 29 C 6.552469 6.973248 8.216033 6.630078 5.495407 30 C 7.515825 7.910974 9.345831 7.677562 6.295675 31 C 8.889096 9.231050 10.638664 8.981214 7.706391 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845617 1.092639 3.454805 4.177582 2.610694 34 H 2.741916 1.088946 2.866477 4.219519 3.052874 35 H 2.160986 4.174181 3.533959 1.090877 2.732916 36 H 2.169506 4.237268 2.696318 1.093251 3.441287 37 H 2.165775 4.704278 4.012760 1.093144 2.734627 38 H 3.223606 2.413610 2.709341 3.775491 3.728409 39 H 3.728231 3.887080 2.129099 3.586932 4.898417 40 H 5.167061 5.049548 3.426738 5.665437 6.474274 41 H 5.611494 5.714215 3.426394 5.367356 6.999816 42 H 4.961067 2.863638 3.702392 6.235236 5.549647 43 H 4.950101 5.346895 7.144500 5.831238 3.498584 44 H 6.419990 4.446145 4.796314 7.181420 6.979362 45 H 6.339335 6.845365 8.564267 6.879378 4.850033 46 H 4.532379 5.080838 6.087453 4.612798 3.698056 47 H 8.283571 8.682863 10.364392 8.624593 6.868908 48 H 7.016640 7.394624 8.453151 6.966555 6.129115 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608746 6.747587 0.000000 19 C 1.385581 2.785608 7.972284 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418189 4.103054 6.809820 4.130953 4.722902 22 C 6.634618 7.237745 1.373191 7.995890 8.515455 23 C 2.370772 2.388284 8.606835 1.388909 1.387969 24 C 7.866110 7.703992 1.467808 9.219248 9.080188 25 C 4.583477 4.098604 7.262503 5.181808 4.745925 26 C 9.093468 9.071745 2.508741 10.461130 10.444405 27 C 8.031945 7.449373 2.476685 9.332401 8.826358 28 C 10.276631 10.049843 3.777743 11.634809 11.433414 29 C 9.346406 8.606796 3.756700 10.627026 9.970111 30 C 10.394028 9.846146 4.267508 11.714321 11.222775 31 C 11.732663 11.054492 5.696759 13.036378 12.418704 32 H 2.754105 3.837007 4.316358 3.981997 4.808247 33 H 4.122629 4.470439 3.578370 5.447832 5.721386 34 H 2.913908 4.171444 4.667894 4.197609 5.168464 35 H 4.574477 3.812149 4.068037 5.598457 4.977178 36 H 3.397579 2.968705 5.339138 4.182324 3.826910 37 H 4.575660 4.603039 4.330639 5.541914 5.561461 38 H 3.983904 2.881598 4.847939 5.033953 4.193094 39 H 3.353242 1.084438 6.520216 3.869964 2.151084 40 H 2.154526 3.869361 8.638895 1.083796 3.413687 41 H 3.845355 2.167294 8.855332 3.403135 1.084567 42 H 3.321679 4.597418 7.073050 3.959604 5.097019 43 H 7.551610 8.273533 2.218441 8.904092 9.539432 44 H 5.464844 4.624639 7.983977 5.941412 5.158413 45 H 9.236169 9.481598 2.741122 10.608027 10.829782 46 H 7.248710 6.472832 2.661148 8.503908 7.838995 47 H 11.220537 11.088748 4.656949 12.588048 12.471324 48 H 9.671681 8.674390 4.626699 10.894558 10.001360 21 22 23 24 25 21 C 0.000000 22 C 6.830913 0.000000 23 C 4.712964 8.823592 0.000000 24 C 7.818147 2.537824 9.737703 0.000000 25 C 2.087147 7.641168 5.230761 7.970386 0.000000 26 C 8.919988 3.035042 11.051847 1.402920 9.145328 27 C 7.923327 3.766526 9.658379 1.403105 7.717728 28 C 9.957456 4.416210 12.139253 2.424540 9.969406 29 C 9.072244 4.950328 10.880107 2.424689 8.673065 30 C 10.029428 5.215544 12.065330 2.799978 9.757838 31 C 11.259757 6.621174 13.324547 4.229257 10.837096 32 H 4.794822 4.235886 4.841730 5.688578 5.922444 33 H 3.252365 3.764119 6.105016 4.580791 3.887728 34 H 2.648849 4.459149 5.152746 5.927758 4.131731 35 H 6.298034 4.864041 5.739784 4.855318 6.446912 36 H 5.964613 5.803992 4.337253 6.372014 6.411035 37 H 6.875158 4.702333 5.954261 5.378793 7.495195 38 H 3.676528 5.578213 5.086709 5.514823 3.138914 39 H 4.574334 7.202069 3.376877 7.304541 4.135081 40 H 4.612950 8.512984 2.163377 9.950804 5.907847 41 H 5.540605 9.384134 2.145529 9.744867 5.232625 42 H 1.080805 6.891302 4.799878 8.200888 3.147107 43 H 7.560207 1.081076 9.794801 2.946593 8.434239 44 H 3.132076 8.475681 5.778768 8.555221 1.081067 45 H 9.111678 2.745388 11.316579 2.163512 9.562215 46 H 7.258084 4.022664 8.734275 2.146586 6.942439 47 H 10.845756 5.084063 13.141089 3.409975 10.917006 48 H 9.366111 5.891502 11.014417 3.410213 8.734711 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718017 3.719403 2.451940 2.453045 1.429280 32 H 6.812631 6.127965 8.077159 7.506246 8.384047 33 H 5.692828 4.836654 6.776292 6.072300 6.942413 34 H 6.976403 6.361836 8.189921 7.671568 8.499674 35 H 6.175519 4.653142 7.112683 5.833056 6.969401 36 H 7.656992 6.333568 8.709470 7.566431 8.673572 37 H 6.515658 5.584443 7.613284 6.829129 7.753742 38 H 6.857542 5.123454 7.696287 6.194165 7.411267 39 H 8.699355 6.870716 9.568415 7.934349 9.231991 40 H 11.136053 10.171218 12.359097 11.493732 12.526820 41 H 11.131780 9.360253 12.045735 10.422739 11.726781 42 H 9.237764 8.468707 10.358261 9.676472 10.560798 43 H 2.933857 4.309161 4.265562 5.311139 5.296185 44 H 9.732501 8.151845 10.447827 8.987531 10.109544 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395079 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254335 3.315311 0.000000 34 H 9.860575 2.586411 1.779276 0.000000 35 H 8.209475 3.061822 4.262401 4.716026 0.000000 36 H 9.948440 2.505692 4.735634 4.530747 1.776280 37 H 9.061003 2.487798 4.900108 4.856847 1.774644 38 H 8.573018 4.032778 2.551114 3.470923 3.471072 39 H 10.371391 4.285234 4.506256 4.628191 3.475856 40 H 13.875757 4.519558 6.127140 4.669935 6.483465 41 H 12.857394 5.783724 6.574139 6.173512 5.530221 42 H 11.839594 4.719922 3.649180 2.548087 6.703192 43 H 6.631096 5.175624 4.582822 5.225083 5.926549 44 H 11.093494 6.855920 4.776515 5.183204 7.044358 45 H 4.584413 6.847285 5.922228 7.009731 6.633308 46 H 4.601480 5.550360 4.326395 5.843863 3.811726 47 H 2.671109 8.960852 7.679316 9.041071 8.128105 48 H 2.673002 8.033463 6.550703 8.193997 6.060798 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812842 0.000000 39 H 3.090799 4.641433 2.413447 0.000000 40 H 5.004390 6.210146 6.009136 4.953679 0.000000 41 H 4.483350 6.254670 4.749602 2.504938 4.301250 42 H 6.199526 7.012990 4.499667 5.237221 4.204082 43 H 6.850909 5.680139 6.555626 8.257514 9.355008 44 H 7.085537 8.241589 3.658947 4.495531 6.698021 45 H 7.966172 6.713308 7.401865 9.220406 11.195448 46 H 5.504444 4.984603 4.192143 5.839716 9.393587 47 H 9.695165 8.521329 8.735840 10.632246 13.276068 48 H 7.813675 7.251106 6.270396 7.896650 11.817924 41 42 43 44 45 41 H 0.000000 42 H 6.003679 0.000000 43 H 10.426751 7.554465 0.000000 44 H 5.441000 4.163721 9.271374 0.000000 45 H 11.588566 9.308018 2.291551 10.231685 0.000000 46 H 8.329006 7.866890 4.771087 7.348518 4.296628 47 H 13.103843 11.201884 4.726091 11.404315 2.462558 48 H 10.348268 10.060890 6.330374 8.927419 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864662 0.0631279 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3647149331 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3103710162 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3348 2807. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000283 -0.000000769 -0.000000603 2 9 0.000000242 -0.000000287 0.000000359 3 9 -0.000000360 0.000000891 0.000000862 4 8 -0.000000118 0.000000391 0.000000185 5 7 0.000000194 -0.000000125 0.000000869 6 7 -0.000000176 -0.000000209 -0.000000479 7 7 0.000000086 0.000000114 0.000000938 8 7 0.000000299 -0.000000040 0.000001420 9 7 -0.000000326 -0.000000171 -0.000001025 10 6 -0.000000080 0.000000140 0.000000289 11 6 0.000000048 0.000000015 -0.000000327 12 6 0.000000337 -0.000000282 0.000000385 13 6 -0.000000116 0.000000365 0.000000317 14 6 -0.000000356 0.000000277 -0.000000581 15 6 0.000000067 -0.000000329 -0.000000541 16 6 0.000000132 0.000000145 0.000000475 17 6 -0.000000332 0.000000747 0.000000456 18 6 0.000000126 -0.000000532 -0.000000652 19 6 -0.000000198 0.000000304 0.000000497 20 6 -0.000000391 0.000000929 0.000000689 21 6 0.000000531 -0.000000043 0.000001333 22 6 0.000000272 -0.000000930 -0.000000675 23 6 -0.000000064 0.000000740 0.000000741 24 6 0.000000030 -0.000000430 -0.000000815 25 6 0.000000297 0.000000431 0.000001745 26 6 0.000000369 -0.000000699 -0.000001021 27 6 -0.000000069 0.000000020 -0.000000766 28 6 0.000000062 -0.000000588 -0.000001294 29 6 0.000000008 0.000000007 -0.000000602 30 6 -0.000000093 -0.000000287 -0.000000911 31 6 -0.000000212 -0.000000203 -0.000001015 32 1 0.000000030 -0.000000215 -0.000000282 33 1 0.000000267 -0.000000291 0.000000374 34 1 0.000000320 -0.000000492 0.000000400 35 1 -0.000000401 0.000000477 -0.000000578 36 1 -0.000000392 0.000000495 -0.000000464 37 1 -0.000000330 0.000000184 -0.000000950 38 1 -0.000000093 0.000000461 0.000000550 39 1 -0.000000400 0.000000897 0.000000494 40 1 0.000000100 0.000000131 0.000000678 41 1 -0.000000504 0.000001254 0.000000792 42 1 0.000000467 -0.000000388 0.000001222 43 1 0.000000496 -0.000001141 -0.000000821 44 1 0.000000109 0.000000510 0.000001753 45 1 0.000000295 -0.000001068 -0.000001066 46 1 -0.000000243 0.000000178 -0.000000510 47 1 0.000000145 -0.000000902 -0.000001251 48 1 -0.000000358 0.000000318 -0.000000595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001753 RMS 0.000000592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000044 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= -4.55D-12 DEPred=-8.98D-12 R= 5.06D-01 Trust test= 5.06D-01 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-2.49814203D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664417D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 -0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59496 0.00000 0.00000 -0.00000 -0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.963667D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664383 2.622773 2 9 0 -3.555854 -0.969139 1.768335 3 9 0 -6.961811 -0.892987 -1.449290 4 8 0 -0.770953 0.251592 -1.224662 5 7 0 -2.109164 1.983783 0.749142 6 7 0 1.548944 -1.080076 0.259551 7 7 0 -1.832917 2.689716 -0.368496 8 7 0 -3.694810 3.487539 0.625647 9 7 0 8.590531 0.979994 -1.725808 10 6 0 -1.492862 -0.226085 -0.115076 11 6 0 -0.877928 -1.596628 0.293745 12 6 0 -1.355132 0.789130 1.047529 13 6 0 -2.971501 -0.419451 -0.464914 14 6 0 -0.803467 -2.546283 -0.903092 15 6 0 0.481907 -1.425983 0.908981 16 6 0 -3.932428 -0.776912 0.480844 17 6 0 -3.422347 -0.231626 -1.772448 18 6 0 2.645810 -0.977205 1.082637 19 6 0 -5.275403 -0.941801 0.182405 20 6 0 -4.759810 -0.387371 -2.124196 21 6 0 -3.227284 2.461614 1.316808 22 6 0 2.399120 -1.256198 2.404363 23 6 0 -5.667103 -0.739847 -1.134733 24 6 0 3.931034 -0.573822 0.499593 25 6 0 -2.812041 3.580257 -0.395615 26 6 0 5.129830 -0.655478 1.223751 27 6 0 3.964124 -0.089723 -0.816940 28 6 0 6.329469 -0.255680 0.656726 29 6 0 5.158987 0.311296 -1.394560 30 6 0 6.349582 0.232045 -0.658457 31 6 0 7.584882 0.644219 -1.247514 32 1 0 -1.542631 -2.019850 1.054488 33 1 0 -0.300455 1.052194 1.158494 34 1 0 -1.726043 0.385127 1.988280 35 1 0 -0.126063 -2.143098 -1.657134 36 1 0 -1.792346 -2.676707 -1.350647 37 1 0 -0.432890 -3.524756 -0.586508 38 1 0 -0.969625 1.204762 -1.298562 39 1 0 -2.689632 0.037795 -2.525141 40 1 0 -5.988799 -1.215306 0.951089 41 1 0 -5.101276 -0.239680 -3.142957 42 1 0 -3.649761 2.040212 2.217959 43 1 0 3.081134 -1.233096 3.242844 44 1 0 -2.880752 4.322625 -1.178478 45 1 0 5.131367 -1.047036 2.236272 46 1 0 3.035143 -0.032092 -1.374372 47 1 0 7.254505 -0.322886 1.220356 48 1 0 5.179379 0.688106 -2.412233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443492 0.000000 3 F 8.753989 4.686091 0.000000 4 O 4.558922 4.266602 6.299781 0.000000 5 N 4.998833 3.442588 6.054509 2.947404 0.000000 6 N 2.562469 5.324256 8.682632 3.059110 4.796737 7 N 5.879780 4.574033 6.348971 2.793785 1.350469 8 N 7.090674 4.602937 5.845312 4.737503 2.188791 9 N 9.348451 12.788387 15.667159 9.403144 11.027985 10 C 3.819706 2.890555 5.668712 1.407305 2.451574 11 C 2.841767 3.120809 6.367646 2.394352 3.813486 12 C 3.595582 2.907619 6.363841 2.406878 1.443882 13 C 4.992524 2.372978 4.137125 2.422793 2.827205 14 C 3.952140 4.147233 6.399760 2.816481 4.995620 15 C 1.750776 4.153398 7.826523 2.989373 4.285523 16 C 5.224041 1.355136 3.593891 3.736508 3.319293 17 C 6.226583 3.619240 3.615195 2.750174 3.604289 18 C 2.538183 6.239462 9.936002 4.302074 5.611457 19 C 6.539888 2.339395 2.347080 4.867657 4.348022 20 C 7.383138 4.115795 2.357955 4.138649 4.572129 21 C 5.877048 3.475903 5.731609 4.168552 1.341924 22 C 1.713894 5.995719 10.129639 5.049022 5.793260 23 C 7.492605 3.596909 1.341144 4.996331 4.860665 24 C 3.977812 7.603912 11.070415 5.075732 6.564116 25 C 7.021214 5.092440 6.191990 3.991662 2.086440 26 C 4.708228 8.708391 12.385853 6.452655 7.719715 27 C 4.964739 8.000443 10.973657 4.764839 6.605821 28 C 6.082118 9.973180 13.472178 7.362944 8.731224 29 C 6.284174 9.359053 12.180601 5.932674 7.760071 30 C 6.762409 10.268877 13.382238 7.143038 8.752160 31 C 8.187732 11.653938 14.629080 8.365086 9.987772 32 H 2.799489 2.380470 6.075050 3.308997 4.055030 33 H 3.259620 3.880118 7.413361 2.557687 2.075297 34 H 3.275450 2.287055 6.392475 3.354552 2.058627 35 H 4.394587 4.987533 6.952224 2.517431 5.172427 36 H 4.823999 3.969106 5.469439 3.103877 5.121489 37 H 3.893222 4.672192 7.092067 3.844780 5.910826 38 H 5.153862 4.562925 6.350556 0.976455 2.469517 39 H 6.420448 4.494241 4.502813 2.327721 3.852887 40 H 6.956524 2.578315 2.610069 5.840513 5.032545 41 H 8.336568 5.200119 2.599406 4.761607 5.389337 42 H 5.765102 3.044203 5.746481 4.830976 2.129330 43 H 2.451460 6.803930 11.090200 6.082884 6.595912 44 H 7.966705 6.094444 6.628046 4.585487 3.127499 45 H 4.442548 8.700164 12.643261 6.964330 7.988912 46 H 4.885519 7.361787 10.034234 3.819589 5.919203 47 H 6.788877 10.843514 14.476038 8.409288 9.655106 48 H 7.107344 9.824862 12.281515 6.083365 8.049592 6 7 8 9 10 6 N 0.000000 7 N 5.103211 0.000000 8 N 6.963770 2.256432 0.000000 9 N 7.600624 10.649588 12.757222 0.000000 10 C 3.181545 2.946481 4.380439 10.282212 0.000000 11 C 2.481472 4.441094 5.821833 10.018448 1.556813 12 C 3.542386 2.417774 3.596316 10.326861 1.549606 13 C 4.625549 3.312490 4.120324 11.714474 1.531716 14 C 3.005884 5.362951 6.863229 10.067705 2.545497 15 C 1.296140 4.891762 6.455071 8.858929 2.527481 16 C 5.494208 4.140873 4.273520 12.836687 2.570995 17 C 5.437152 3.609932 4.433654 12.073916 2.543586 18 C 1.375197 5.967504 7.768285 6.859861 4.373477 19 C 6.826184 5.034095 4.723747 14.127940 3.861135 20 C 6.779563 4.595394 4.869373 13.426095 3.838689 21 C 6.039348 2.199213 1.322424 12.292822 3.504602 22 C 2.313879 6.416317 7.924825 7.771258 4.749339 23 C 7.357386 5.200961 4.985948 14.373147 4.327580 24 C 2.447093 6.680374 8.640836 5.392371 5.469679 25 C 6.416084 1.323813 1.353091 11.770702 4.038214 26 C 3.732655 7.887042 9.767118 4.832299 6.770294 27 C 2.823602 6.444538 8.575379 4.834664 5.503626 28 C 4.867319 8.737905 10.700412 3.509382 7.860369 29 C 4.207660 7.456301 9.620784 3.511748 6.795068 30 C 5.060684 8.548539 10.636586 2.592396 7.874584 31 C 6.455771 9.677379 11.782387 1.163116 9.189411 32 H 3.327602 4.928403 5.928500 10.927492 2.141950 33 H 2.962254 2.713230 4.211469 9.347408 2.162824 34 H 3.982569 3.298021 3.918900 10.980893 2.202738 35 H 2.758505 5.284887 7.046355 9.259451 2.814431 36 H 4.038092 5.455709 6.747077 11.014370 2.760775 37 H 3.258826 6.373953 7.828265 10.149527 3.496716 38 H 3.740506 1.953301 4.042312 9.572337 1.929180 39 H 5.193234 3.523885 4.778973 11.347632 2.703758 40 H 7.570606 5.853362 5.242619 14.984725 4.725327 41 H 7.517230 5.192414 5.483858 13.818882 4.710510 42 H 6.371663 3.226844 2.152265 12.903569 3.902738 43 H 3.357239 7.251078 8.662998 7.742010 5.762910 44 H 7.132974 2.102480 2.148238 11.960898 4.873174 45 H 4.091732 8.321622 10.052755 5.636731 7.076949 46 H 2.444742 5.667278 7.853671 5.657752 4.703859 47 H 5.835230 9.704714 11.608640 3.487455 8.849247 48 H 4.841999 7.573348 9.788604 3.491752 7.115580 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529643 3.903106 3.068515 0.000000 15 C 1.502261 2.881082 3.850549 2.488145 0.000000 16 C 3.168108 3.068562 1.394853 3.851798 4.482293 17 C 3.550557 3.642471 1.395775 3.601659 4.884645 18 C 3.663709 4.373639 5.853221 4.278158 2.216762 19 C 4.447357 4.371851 2.449456 4.873487 5.823140 20 C 4.730513 4.799565 2.439733 4.669545 6.144468 21 C 4.799528 2.524810 3.397130 5.990148 5.388677 22 C 3.912754 4.485396 6.146256 4.781228 2.437355 23 C 5.070584 5.068839 2.795994 5.193441 6.515971 24 C 4.920836 5.486477 6.971305 5.317295 3.576347 25 C 5.569214 3.463472 4.003485 6.467332 6.133066 26 C 6.151735 6.646254 8.278821 6.580472 4.721859 27 C 5.191325 5.704657 6.952377 5.363956 4.109773 28 C 7.340059 7.765143 9.369789 7.652363 5.968854 29 C 6.552472 6.973226 8.216025 6.630094 5.495409 30 C 7.515826 7.910964 9.345828 7.677568 6.295675 31 C 8.889096 9.231039 10.638660 8.981220 7.706391 32 H 1.095297 2.815239 2.628978 2.157687 2.114854 33 H 2.845615 1.092639 3.454805 4.177582 2.610692 34 H 2.741915 1.088946 2.866473 4.219518 3.052875 35 H 2.160986 4.174180 3.533959 1.090877 2.732916 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709344 3.775492 3.728406 39 H 3.728235 3.887077 2.129099 3.586938 4.898419 40 H 5.167060 5.049547 3.426738 5.665435 6.474272 41 H 5.611497 5.714212 3.426394 5.367362 6.999818 42 H 4.961074 2.863639 3.702402 6.235245 5.549649 43 H 4.950102 5.346893 7.144500 5.831240 3.498585 44 H 6.419993 4.446146 4.796321 7.181424 6.979360 45 H 6.339329 6.845385 8.564271 6.879360 4.850029 46 H 4.532385 5.080800 6.087441 4.612828 3.698060 47 H 8.283568 8.682874 10.364394 8.624583 6.868905 48 H 7.016644 7.394593 8.453141 6.966579 6.129117 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785609 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418203 4.103060 6.809813 4.130967 4.722908 22 C 6.634617 7.237747 1.373191 7.995889 8.515456 23 C 2.370772 2.388284 8.606834 1.388908 1.387969 24 C 7.866107 7.703991 1.467808 9.219246 9.080188 25 C 4.583488 4.098609 7.262495 5.181820 4.745932 26 C 9.093469 9.071747 2.508740 10.461131 10.444407 27 C 8.031937 7.449368 2.476685 9.332394 8.826355 28 C 10.276631 10.049845 3.777743 11.634809 11.433415 29 C 9.346398 8.606791 3.756700 10.627020 9.970108 30 C 10.394024 9.846145 4.267507 11.714317 11.222774 31 C 11.732658 11.054490 5.696758 13.036374 12.418703 32 H 2.754104 3.837010 4.316357 3.981997 4.808249 33 H 4.122628 4.470439 3.578365 5.447832 5.721385 34 H 2.913903 4.171440 4.667894 4.197604 5.168458 35 H 4.574475 3.812153 4.068038 5.598457 4.977182 36 H 3.397577 2.968710 5.339139 4.182324 3.826916 37 H 4.575659 4.603044 4.330641 5.541915 5.561467 38 H 3.983907 2.881601 4.847933 5.033956 4.193097 39 H 3.353242 1.084438 6.520217 3.869965 2.151084 40 H 2.154525 3.869361 8.638893 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321695 4.597424 7.073046 3.959619 5.097026 43 H 7.551609 8.273534 2.218441 8.904091 9.539433 44 H 5.464856 4.624644 7.983967 5.941425 5.158421 45 H 9.236172 9.481601 2.741121 10.608030 10.829785 46 H 7.248698 6.472825 2.661148 8.503899 7.838990 47 H 11.220539 11.088750 4.656949 12.588050 12.471326 48 H 9.671670 8.674383 4.626699 10.894549 10.001355 21 22 23 24 25 21 C 0.000000 22 C 6.830910 0.000000 23 C 4.712974 8.823592 0.000000 24 C 7.818135 2.537824 9.737701 0.000000 25 C 2.087147 7.641163 5.230772 7.970372 0.000000 26 C 8.919994 3.035044 11.051848 1.402920 9.145333 27 C 7.923292 3.766523 9.658374 1.403105 7.717686 28 C 9.957456 4.416211 12.139254 2.424540 9.969405 29 C 9.072207 4.950325 10.880103 2.424688 8.673020 30 C 10.029408 5.215543 12.065328 2.799977 9.757814 31 C 11.259734 6.621172 13.324544 4.229256 10.837068 32 H 4.794829 4.235886 4.841732 5.688578 5.922448 33 H 3.252362 3.764116 6.105015 4.580784 3.887726 34 H 2.648849 4.459152 5.152740 5.927756 4.131731 35 H 6.298038 4.864042 5.739786 4.855321 6.446914 36 H 5.964622 5.803993 4.337257 6.372016 6.411042 37 H 6.875164 4.702334 5.954264 5.378797 7.495199 38 H 3.676529 5.578209 5.086713 5.514815 3.138915 39 H 4.574335 7.202071 3.376877 7.304541 4.135082 40 H 4.612965 8.512982 2.163377 9.950801 5.907861 41 H 5.540609 9.384136 2.145529 9.744868 5.232629 42 H 1.080805 6.891300 4.799889 8.200879 3.147107 43 H 7.560201 1.081076 9.794801 2.946591 8.434231 44 H 3.132076 8.475675 5.778779 8.555206 1.081067 45 H 9.111701 2.745392 11.316581 2.163512 9.562238 46 H 7.258031 4.022661 8.734268 2.146587 6.942376 47 H 10.845767 5.084065 13.141091 3.409975 10.917016 48 H 9.366059 5.891499 11.014411 3.410213 8.734648 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812628 6.127968 8.077157 7.506248 8.384047 33 H 5.692838 4.836626 6.776297 6.072275 6.942402 34 H 6.976414 6.361819 8.189929 7.671550 8.499668 35 H 6.175511 4.653161 7.112678 5.833074 6.969408 36 H 7.656985 6.333583 8.709465 7.566447 8.673578 37 H 6.515647 5.584468 7.613277 6.829153 7.753751 38 H 6.857544 5.123429 7.696285 6.194141 7.411255 39 H 8.699357 6.870712 9.568416 7.934346 9.231990 40 H 11.136052 10.171211 12.359096 11.493725 12.526815 41 H 11.131782 9.360252 12.045736 10.422738 11.726782 42 H 9.237771 8.468676 10.358262 9.676439 10.560781 43 H 2.933860 4.309155 4.265563 5.311132 5.296181 44 H 9.732505 8.151801 10.447824 8.987483 10.109517 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254323 3.315309 0.000000 34 H 9.860568 2.586410 1.779276 0.000000 35 H 8.209482 3.061822 4.262402 4.716026 0.000000 36 H 9.948446 2.505692 4.735634 4.530746 1.776280 37 H 9.061012 2.487798 4.900107 4.856847 1.774644 38 H 8.573004 4.032778 2.551115 3.470921 3.471071 39 H 10.371389 4.285237 4.506256 4.628187 3.475862 40 H 13.875752 4.519556 6.127138 4.669929 6.483463 41 H 12.857394 5.783727 6.574139 6.173506 5.530227 42 H 11.839573 4.719932 3.649177 2.548088 6.703198 43 H 6.631091 5.175624 4.582817 5.225086 5.926551 44 H 11.093463 6.855924 4.776514 5.183204 7.044359 45 H 4.584413 6.847280 5.922252 7.009755 6.633290 46 H 4.601479 5.550366 4.326349 5.843833 3.811762 47 H 2.671109 8.960849 7.679329 9.041086 8.128094 48 H 2.673002 8.033468 6.550666 8.193971 6.060826 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968045 4.812841 0.000000 39 H 3.090806 4.641439 2.413449 0.000000 40 H 5.004388 6.210144 6.009139 4.953679 0.000000 41 H 4.483357 6.254677 4.749605 2.504938 4.301250 42 H 6.199537 7.013000 4.499669 5.237224 4.204099 43 H 6.850910 5.680141 6.555620 8.257515 9.355006 44 H 7.085543 8.241593 3.658948 4.495531 6.698036 45 H 7.966155 6.713281 7.401874 9.220409 11.195450 46 H 5.504471 4.984645 4.192102 5.839710 9.393577 47 H 9.695156 8.521313 8.735844 10.632249 13.276069 48 H 7.813698 7.251140 6.270363 7.896644 11.817914 41 42 43 44 45 41 H 0.000000 42 H 6.003684 0.000000 43 H 10.426752 7.554461 0.000000 44 H 5.441005 4.163721 9.271365 0.000000 45 H 11.588568 9.308042 2.291563 10.231707 0.000000 46 H 8.329004 7.866843 4.771080 7.348452 4.296628 47 H 13.103845 11.201895 4.726094 11.404324 2.462558 48 H 10.348266 10.060844 6.330366 8.927351 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864657 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3647905317 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3104466400 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1298 813. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2271. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1461 484. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000351 -0.000000943 -0.000000483 2 9 0.000000199 -0.000000240 0.000000213 3 9 -0.000000222 0.000000908 0.000000900 4 8 -0.000000205 0.000000394 0.000000242 5 7 0.000000266 -0.000000022 0.000001067 6 7 0.000000233 -0.000000192 -0.000000576 7 7 0.000000256 0.000000331 0.000001268 8 7 0.000000491 0.000000183 0.000001899 9 7 0.000000026 -0.000000052 -0.000001204 10 6 0.000000015 0.000000130 0.000000084 11 6 -0.000000215 -0.000000083 -0.000000298 12 6 0.000000138 -0.000000143 0.000000531 13 6 -0.000000114 0.000000282 0.000000461 14 6 -0.000000270 0.000000323 -0.000000609 15 6 0.000000098 -0.000000230 -0.000000454 16 6 -0.000000065 0.000000108 0.000000388 17 6 -0.000000207 0.000000734 0.000000577 18 6 0.000000044 -0.000000513 -0.000000796 19 6 0.000000207 0.000000321 0.000000714 20 6 -0.000000323 0.000000953 0.000000633 21 6 0.000000272 -0.000000318 0.000001103 22 6 0.000000372 -0.000000765 -0.000000841 23 6 -0.000000422 0.000000676 0.000000749 24 6 0.000000097 -0.000000446 -0.000000742 25 6 0.000000015 0.000000176 0.000001194 26 6 -0.000000085 -0.000000755 -0.000001030 27 6 -0.000000171 -0.000000151 -0.000000488 28 6 0.000000135 -0.000000687 -0.000000939 29 6 -0.000000319 0.000000029 -0.000000812 30 6 0.000000054 -0.000000226 -0.000001039 31 6 -0.000000403 -0.000000286 -0.000000878 32 1 0.000000048 -0.000000205 -0.000000345 33 1 0.000000301 -0.000000371 0.000000361 34 1 0.000000406 -0.000000426 0.000000405 35 1 -0.000000419 0.000000471 -0.000000576 36 1 -0.000000399 0.000000515 -0.000000458 37 1 -0.000000337 0.000000190 -0.000000904 38 1 -0.000000149 0.000000386 0.000000491 39 1 -0.000000380 0.000000920 0.000000426 40 1 0.000000055 0.000000149 0.000000582 41 1 -0.000000529 0.000001258 0.000000736 42 1 0.000000582 -0.000000378 0.000001129 43 1 0.000000378 -0.000001192 -0.000000858 44 1 0.000000153 0.000000555 0.000001700 45 1 0.000000311 -0.000000962 -0.000001181 46 1 -0.000000164 0.000000152 -0.000000455 47 1 0.000000203 -0.000000858 -0.000001259 48 1 -0.000000307 0.000000298 -0.000000629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001899 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000053 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= 6.96D-11 DEPred=-8.96D-12 R=-7.76D+00 Trust test=-7.76D+00 RLast= 7.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-3.95690695D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664429D-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 3.30849 0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 -0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 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D102 0.02596 -0.00000 0.00000 -0.00001 -0.00001 0.02595 D103 0.00896 0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11844 -0.00000 0.00000 -0.00001 -0.00001 -3.11844 D105 3.13140 0.00000 0.00000 0.00000 0.00000 3.13140 D106 -0.00692 -0.00000 0.00000 0.00000 0.00000 -0.00692 D107 -0.00746 0.00000 0.00000 0.00000 0.00000 -0.00746 D108 3.13740 -0.00000 0.00000 0.00000 0.00000 3.13741 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13922 -0.00000 0.00000 -0.00000 -0.00000 -3.13922 D111 3.12324 0.00000 0.00000 0.00000 0.00000 3.12324 D112 -0.01164 0.00000 0.00000 0.00000 0.00000 -0.01164 D113 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13818 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D116 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00007 D117 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D119 3.13304 0.00000 0.00000 0.00000 0.00000 3.13304 D120 -0.00560 0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 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=-1.280717D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664386 2.622766 2 9 0 -3.555855 -0.969135 1.768334 3 9 0 -6.961808 -0.892989 -1.449295 4 8 0 -0.770955 0.251607 -1.224658 5 7 0 -2.109171 1.983784 0.749157 6 7 0 1.548947 -1.080072 0.259547 7 7 0 -1.832929 2.689725 -0.368477 8 7 0 -3.694830 3.487526 0.625667 9 7 0 8.590542 0.979968 -1.725813 10 6 0 -1.492862 -0.226077 -0.115075 11 6 0 -0.877926 -1.596622 0.293738 12 6 0 -1.355133 0.789132 1.047536 13 6 0 -2.971501 -0.419445 -0.464914 14 6 0 -0.803462 -2.546269 -0.903104 15 6 0 0.481909 -1.425979 0.908976 16 6 0 -3.932428 -0.776909 0.480842 17 6 0 -3.422345 -0.231620 -1.772449 18 6 0 2.645812 -0.977203 1.082634 19 6 0 -5.275402 -0.941800 0.182401 20 6 0 -4.759808 -0.387367 -2.124199 21 6 0 -3.227298 2.461600 1.316822 22 6 0 2.399120 -1.256199 2.404360 23 6 0 -5.667101 -0.739846 -1.134737 24 6 0 3.931038 -0.573823 0.499591 25 6 0 -2.812062 3.580255 -0.395595 26 6 0 5.129827 -0.655439 1.223766 27 6 0 3.964137 -0.089768 -0.816957 28 6 0 6.329467 -0.255647 0.656739 29 6 0 5.159001 0.311244 -1.394578 30 6 0 6.349589 0.232032 -0.658461 31 6 0 7.584891 0.644199 -1.247518 32 1 0 -1.542629 -2.019848 1.054478 33 1 0 -0.300456 1.052200 1.158497 34 1 0 -1.726037 0.385124 1.988286 35 1 0 -0.126059 -2.143080 -1.657144 36 1 0 -1.792341 -2.676692 -1.350661 37 1 0 -0.432885 -3.524744 -0.586525 38 1 0 -0.969633 1.204776 -1.298556 39 1 0 -2.689630 0.037804 -2.525141 40 1 0 -5.988799 -1.215306 0.951083 41 1 0 -5.101272 -0.239676 -3.142961 42 1 0 -3.649771 2.040189 2.217970 43 1 0 3.081133 -1.233104 3.242841 44 1 0 -2.880778 4.322627 -1.178454 45 1 0 5.131358 -1.046958 2.236301 46 1 0 3.035161 -0.032166 -1.374400 47 1 0 7.254498 -0.322822 1.220382 48 1 0 5.179400 0.688019 -2.412264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443494 0.000000 3 F 8.753987 4.686091 0.000000 4 O 4.558922 4.266601 6.299779 0.000000 5 N 4.998831 3.442579 6.054511 2.947406 0.000000 6 N 2.562469 5.324261 8.682632 3.059114 4.796744 7 N 5.879781 4.574024 6.348969 2.793788 1.350469 8 N 7.090673 4.602915 5.845299 4.737501 2.188791 9 N 9.348452 12.788394 15.667163 9.403153 11.028008 10 C 3.819706 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120813 6.367644 2.394352 3.813486 12 C 3.595581 2.907616 6.363843 2.406878 1.443882 13 C 4.992522 2.372978 4.137125 2.422792 2.827205 14 C 3.952140 4.147240 6.399757 2.816481 4.995620 15 C 1.750776 4.153401 7.826522 2.989375 4.285525 16 C 5.224041 1.355136 3.593890 3.736507 3.319289 17 C 6.226580 3.619240 3.615195 2.750173 3.604294 18 C 2.538183 6.239466 9.936002 4.302078 5.611463 19 C 6.539888 2.339395 2.347080 4.867656 4.348019 20 C 7.383135 4.115794 2.357955 4.138648 4.572133 21 C 5.877046 3.475882 5.731600 4.168550 1.341924 22 C 1.713894 5.995721 10.129638 5.049023 5.793261 23 C 7.492604 3.596909 1.341143 4.996330 4.860667 24 C 3.977812 7.603917 11.070416 5.075738 6.564127 25 C 7.021215 5.092423 6.191978 3.991661 2.086440 26 C 4.708227 8.708389 12.385852 6.452654 7.719705 27 C 4.964740 8.000456 10.973663 4.764856 6.605860 28 C 6.082118 9.973179 13.472178 7.362945 8.731220 29 C 6.284176 9.359065 12.180607 5.932690 7.760110 30 C 6.762410 10.268883 13.382241 7.143047 8.752179 31 C 8.187733 11.653945 14.629084 8.365095 9.987794 32 H 2.799490 2.380476 6.075047 3.308996 4.055029 33 H 3.259623 3.880118 7.413363 2.557684 2.075297 34 H 3.275444 2.287057 6.392482 3.354552 2.058627 35 H 4.394586 4.987539 6.952223 2.517432 5.172429 36 H 4.823999 3.969113 5.469435 3.103876 5.121489 37 H 3.893222 4.672199 7.092062 3.844780 5.910826 38 H 5.153865 4.562921 6.350551 0.976454 2.469520 39 H 6.420446 4.494241 4.502813 2.327720 3.852895 40 H 6.956525 2.578316 2.610068 5.840512 5.032541 41 H 8.336565 5.200119 2.599406 4.761605 5.389343 42 H 5.765096 3.044179 5.746474 4.830972 2.129329 43 H 2.451459 6.803930 11.090198 6.082886 6.595914 44 H 7.966706 6.094427 6.628032 4.585487 3.127499 45 H 4.442546 8.700156 12.643259 6.964324 7.988883 46 H 4.885521 7.361806 10.034242 3.819616 5.919265 47 H 6.788876 10.843510 14.476036 8.409286 9.655091 48 H 7.107346 9.824879 12.281524 6.083386 8.049649 6 7 8 9 10 6 N 0.000000 7 N 5.103221 0.000000 8 N 6.963777 2.256432 0.000000 9 N 7.600623 10.649618 12.757260 0.000000 10 C 3.181548 2.946483 4.380435 10.282220 0.000000 11 C 2.481473 4.441096 5.821828 10.018447 1.556813 12 C 3.542391 2.417774 3.596315 10.326874 1.549607 13 C 4.625551 3.312489 4.120315 11.714480 1.531715 14 C 3.005881 5.362953 6.863223 10.067696 2.545497 15 C 1.296140 4.891767 6.455072 8.858929 2.527482 16 C 5.494211 4.140868 4.273503 12.836694 2.570995 17 C 5.437152 3.609936 4.433650 12.073921 2.543585 18 C 1.375197 5.967513 7.768293 6.859862 4.373479 19 C 6.826186 5.034090 4.723729 14.127946 3.861135 20 C 6.779563 4.595397 4.869367 13.426099 3.838689 21 C 6.039353 2.199213 1.322424 12.292851 3.504598 22 C 2.313879 6.416321 7.924828 7.771259 4.749339 23 C 7.357387 5.200961 4.985935 14.373153 4.327580 24 C 2.447093 6.680389 8.640852 5.392371 5.469683 25 C 6.416094 1.323813 1.353091 11.770741 4.038211 26 C 3.732657 7.887035 9.767111 4.832299 6.770292 27 C 2.823597 6.444586 8.575428 4.834664 5.503640 28 C 4.867320 8.737906 10.700414 3.509382 7.860369 29 C 4.207657 7.456349 9.620836 3.511749 6.795081 30 C 5.060683 8.548564 10.636616 2.592396 7.874590 31 C 6.455770 9.677407 11.782421 1.163117 9.189418 32 H 3.327603 4.928403 5.928492 10.927491 2.141949 33 H 2.962260 2.713229 4.211472 9.347422 2.162824 34 H 3.982569 3.298021 3.918900 10.980900 2.202740 35 H 2.758502 5.284891 7.046352 9.259442 2.814432 36 H 4.038090 5.455710 6.747068 11.014361 2.760775 37 H 3.258822 6.373955 7.828258 10.149514 3.496716 38 H 3.740516 1.953306 4.042312 9.572357 1.929180 39 H 5.193233 3.523894 4.778975 11.347637 2.703758 40 H 7.570609 5.853355 5.242597 14.984731 4.725327 41 H 7.517229 5.192420 5.483855 13.818885 4.710510 42 H 6.371665 3.226844 2.152265 12.903594 3.902732 43 H 3.357239 7.251083 8.663003 7.742015 5.762910 44 H 7.132985 2.102480 2.148239 11.960943 4.873171 45 H 4.091738 8.321596 10.052725 5.636731 7.076941 46 H 2.444733 5.667351 7.853743 5.657752 4.703880 47 H 5.835233 9.704702 11.608627 3.487455 8.849243 48 H 4.841994 7.573417 9.788678 3.491753 7.115597 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529642 3.903106 3.068515 0.000000 15 C 1.502261 2.881084 3.850549 2.488144 0.000000 16 C 3.168110 3.068562 1.394853 3.851801 4.482294 17 C 3.550553 3.642474 1.395775 3.601654 4.884643 18 C 3.663710 4.373642 5.853222 4.278156 2.216762 19 C 4.447357 4.371852 2.449455 4.873488 5.823141 20 C 4.730510 4.799569 2.439733 4.669540 6.144466 21 C 4.799522 2.524810 3.397122 5.990143 5.388676 22 C 3.912754 4.485395 6.146255 4.781227 2.437354 23 C 5.070583 5.068842 2.795994 5.193439 6.515971 24 C 4.920836 5.486483 6.971308 5.317292 3.576347 25 C 5.569212 3.463471 4.003477 6.467328 6.133069 26 C 6.151737 6.646243 8.278819 6.580481 4.721860 27 C 5.191322 5.704685 6.952387 5.363937 4.109770 28 C 7.340061 7.765138 9.369789 7.652368 5.968855 29 C 6.552469 6.973252 8.216036 6.630075 5.495407 30 C 7.515825 7.910975 9.345833 7.677561 6.295675 31 C 8.889096 9.231051 10.638666 8.981212 7.706390 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845617 1.092639 3.454805 4.177582 2.610695 34 H 2.741915 1.088946 2.866478 4.219519 3.052873 35 H 2.160986 4.174181 3.533959 1.090877 2.732916 36 H 2.169506 4.237268 2.696318 1.093251 3.441287 37 H 2.165775 4.704278 4.012760 1.093144 2.734627 38 H 3.223606 2.413610 2.709340 3.775491 3.728410 39 H 3.728230 3.887081 2.129099 3.586930 4.898416 40 H 5.167061 5.049548 3.426738 5.665438 6.474273 41 H 5.611493 5.714216 3.426394 5.367355 6.999815 42 H 4.961067 2.863638 3.702393 6.235236 5.549646 43 H 4.950101 5.346893 7.144499 5.831239 3.498584 44 H 6.419990 4.446145 4.796313 7.181420 6.979363 45 H 6.339336 6.845360 8.564266 6.879382 4.850033 46 H 4.532379 5.080845 6.087457 4.612793 3.698056 47 H 8.283572 8.682861 10.364391 8.624595 6.868908 48 H 7.016640 7.394630 8.453155 6.966551 6.129114 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608746 6.747587 0.000000 19 C 1.385581 2.785608 7.972284 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418188 4.103057 6.809819 4.130953 4.722904 22 C 6.634617 7.237745 1.373191 7.995888 8.515454 23 C 2.370772 2.388284 8.606835 1.388909 1.387969 24 C 7.866110 7.703993 1.467808 9.219249 9.080189 25 C 4.583474 4.098605 7.262505 5.181805 4.745925 26 C 9.093468 9.071746 2.508740 10.461129 10.444405 27 C 8.031947 7.449376 2.476685 9.332403 8.826361 28 C 10.276631 10.049845 3.777743 11.634809 11.433415 29 C 9.346409 8.606799 3.756700 10.627029 9.970114 30 C 10.394029 9.846149 4.267508 11.714322 11.222778 31 C 11.732664 11.054495 5.696758 13.036379 12.418707 32 H 2.754105 3.837006 4.316358 3.981997 4.808245 33 H 4.122629 4.470439 3.578370 5.447832 5.721386 34 H 2.913909 4.171446 4.667891 4.197610 5.168465 35 H 4.574478 3.812149 4.068037 5.598458 4.977178 36 H 3.397580 2.968703 5.339138 4.182325 3.826909 37 H 4.575661 4.603038 4.330639 5.541915 5.561460 38 H 3.983903 2.881597 4.847942 5.033951 4.193093 39 H 3.353242 1.084438 6.520217 3.869964 2.151084 40 H 2.154526 3.869361 8.638895 1.083796 3.413687 41 H 3.845355 2.167294 8.855332 3.403135 1.084567 42 H 3.321679 4.597421 7.073048 3.959605 5.097023 43 H 7.551609 8.273532 2.218441 8.904090 9.539431 44 H 5.464842 4.624639 7.983980 5.941409 5.158413 45 H 9.236167 9.481597 2.741122 10.608026 10.829782 46 H 7.248714 6.472836 2.661147 8.503912 7.838999 47 H 11.220536 11.088748 4.656949 12.588047 12.471324 48 H 9.671684 8.674394 4.626699 10.894562 10.001364 21 22 23 24 25 21 C 0.000000 22 C 6.830911 0.000000 23 C 4.712965 8.823591 0.000000 24 C 7.818148 2.537824 9.737704 0.000000 25 C 2.087147 7.641168 5.230760 7.970390 0.000000 26 C 8.919985 3.035041 11.051847 1.402920 9.145329 27 C 7.923334 3.766526 9.658381 1.403105 7.717738 28 C 9.957454 4.416210 12.139254 2.424540 9.969409 29 C 9.072251 4.950328 10.880110 2.424689 8.673076 30 C 10.029431 5.215544 12.065332 2.799978 9.757845 31 C 11.259761 6.621174 13.324549 4.229257 10.837104 32 H 4.794822 4.235886 4.841729 5.688578 5.922443 33 H 3.252365 3.764119 6.105017 4.580791 3.887728 34 H 2.648849 4.459146 5.152748 5.927756 4.131731 35 H 6.298034 4.864041 5.739785 4.855317 6.446913 36 H 5.964614 5.803992 4.337253 6.372014 6.411035 37 H 6.875158 4.702334 5.954260 5.378792 7.495195 38 H 3.676529 5.578214 5.086708 5.514827 3.138915 39 H 4.574337 7.202069 3.376877 7.304542 4.135084 40 H 4.612949 8.512982 2.163376 9.950804 5.907843 41 H 5.540608 9.384133 2.145529 9.744868 5.232626 42 H 1.080804 6.891299 4.799881 8.200887 3.147107 43 H 7.560204 1.081076 9.794800 2.946593 8.434239 44 H 3.132077 8.475682 5.778766 8.555227 1.081067 45 H 9.111671 2.745387 11.316578 2.163512 9.562212 46 H 7.258095 4.022664 8.734278 2.146586 6.942453 47 H 10.845753 5.084062 13.141089 3.409975 10.917006 48 H 9.366122 5.891503 11.014421 3.410213 8.734726 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812631 6.127965 8.077159 7.506245 8.384046 33 H 5.692826 4.836658 6.776290 6.072304 6.942414 34 H 6.976399 6.361839 8.189918 7.671570 8.499673 35 H 6.175520 4.653139 7.112684 5.833053 6.969400 36 H 7.656993 6.333565 8.709471 7.566429 8.673571 37 H 6.515660 5.584439 7.613285 6.829125 7.753741 38 H 6.857545 5.123462 7.696290 6.194172 7.411273 39 H 8.699356 6.870719 9.568416 7.934353 9.231994 40 H 11.136052 10.171220 12.359096 11.493734 12.526821 41 H 11.131781 9.360256 12.045737 10.422742 11.726784 42 H 9.237759 8.468712 10.358257 9.676478 10.560800 43 H 2.933856 4.309162 4.265562 5.311140 5.296186 44 H 9.732502 8.151857 10.447830 8.987544 10.109552 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395079 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783044 0.000000 33 H 8.254336 3.315312 0.000000 34 H 9.860575 2.586412 1.779276 0.000000 35 H 8.209474 3.061822 4.262401 4.716026 0.000000 36 H 9.948439 2.505692 4.735634 4.530748 1.776280 37 H 9.061001 2.487797 4.900108 4.856847 1.774644 38 H 8.573023 4.032778 2.551115 3.470923 3.471072 39 H 10.371394 4.285233 4.506256 4.628193 3.475855 40 H 13.875758 4.519558 6.127140 4.669936 6.483466 41 H 12.857397 5.783722 6.574140 6.173514 5.530221 42 H 11.839595 4.719922 3.649180 2.548087 6.703193 43 H 6.631096 5.175623 4.582821 5.225080 5.926549 44 H 11.093504 6.855919 4.776515 5.183204 7.044359 45 H 4.584412 6.847286 5.922223 7.009725 6.633312 46 H 4.601479 5.550360 4.326402 5.843868 3.811720 47 H 2.671109 8.960852 7.679313 9.041066 8.128107 48 H 2.673002 8.033463 6.550709 8.194001 6.060794 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968042 4.812841 0.000000 39 H 3.090796 4.641431 2.413447 0.000000 40 H 5.004391 6.210146 6.009135 4.953679 0.000000 41 H 4.483348 6.254668 4.749601 2.504938 4.301250 42 H 6.199528 7.012990 4.499668 5.237225 4.204082 43 H 6.850909 5.680139 6.555627 8.257514 9.355006 44 H 7.085536 8.241589 3.658948 4.495533 6.698017 45 H 7.966175 6.713313 7.401865 9.220406 11.195446 46 H 5.504440 4.984595 4.192153 5.839720 9.393590 47 H 9.695167 8.521331 8.735842 10.632247 13.276067 48 H 7.813671 7.251099 6.270406 7.896655 11.817928 41 42 43 44 45 41 H 0.000000 42 H 6.003684 0.000000 43 H 10.426750 7.554461 0.000000 44 H 5.441001 4.163721 9.271375 0.000000 45 H 11.588566 9.308009 2.291549 10.231682 0.000000 46 H 8.329010 7.866898 4.771088 7.348534 4.296628 47 H 13.103844 11.201878 4.726090 11.404317 2.462557 48 H 10.348273 10.060899 6.330375 8.927437 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864663 0.0631279 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3646571944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3103132823 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2518 989. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 541. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1461 484. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000237 -0.000000654 -0.000000588 2 9 0.000000260 -0.000000302 0.000000406 3 9 -0.000000360 0.000000891 0.000000863 4 8 -0.000000098 0.000000405 0.000000168 5 7 0.000000249 -0.000000156 0.000000781 6 7 -0.000000237 -0.000000172 -0.000000407 7 7 0.000000012 0.000000052 0.000000853 8 7 0.000000158 -0.000000108 0.000001247 9 7 -0.000000390 -0.000000187 -0.000000993 10 6 -0.000000079 0.000000139 0.000000333 11 6 0.000000084 0.000000002 -0.000000327 12 6 0.000000348 -0.000000290 0.000000369 13 6 -0.000000073 0.000000381 0.000000307 14 6 -0.000000367 0.000000281 -0.000000569 15 6 0.000000083 -0.000000408 -0.000000621 16 6 0.000000132 0.000000147 0.000000506 17 6 -0.000000393 0.000000751 0.000000390 18 6 0.000000117 -0.000000486 -0.000000661 19 6 -0.000000292 0.000000301 0.000000438 20 6 -0.000000422 0.000000917 0.000000718 21 6 0.000000608 0.000000027 0.000001437 22 6 0.000000311 -0.000001029 -0.000000676 23 6 0.000000017 0.000000759 0.000000718 24 6 -0.000000002 -0.000000421 -0.000000818 25 6 0.000000456 0.000000512 0.000001902 26 6 0.000000381 -0.000000706 -0.000000992 27 6 -0.000000099 0.000000017 -0.000000773 28 6 0.000000052 -0.000000620 -0.000001217 29 6 -0.000000079 0.000000009 -0.000000641 30 6 -0.000000131 -0.000000295 -0.000000885 31 6 0.000000029 -0.000000130 -0.000001137 32 1 0.000000013 -0.000000213 -0.000000261 33 1 0.000000248 -0.000000280 0.000000373 34 1 0.000000308 -0.000000515 0.000000417 35 1 -0.000000396 0.000000480 -0.000000584 36 1 -0.000000398 0.000000491 -0.000000473 37 1 -0.000000330 0.000000185 -0.000000955 38 1 -0.000000074 0.000000485 0.000000552 39 1 -0.000000407 0.000000891 0.000000502 40 1 0.000000111 0.000000129 0.000000693 41 1 -0.000000495 0.000001252 0.000000815 42 1 0.000000430 -0.000000408 0.000001272 43 1 0.000000514 -0.000001145 -0.000000818 44 1 0.000000097 0.000000501 0.000001758 45 1 0.000000296 -0.000001084 -0.000001052 46 1 -0.000000242 0.000000184 -0.000000515 47 1 0.000000168 -0.000000905 -0.000001236 48 1 -0.000000357 0.000000329 -0.000000617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001902 RMS 0.000000597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000057 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= -9.09D-11 DEPred=-1.28D-11 R= 7.10D+00 Trust test= 7.10D+00 RLast= 8.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-5.52311776D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664417D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 -0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59495 0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 -0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A4 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 -0.00000 0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 -0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 -0.00000 0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 -0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 0.00000 0.00000 0.00000 0.00000 1.93689 A12 1.92264 0.00000 0.00000 -0.00000 -0.00000 1.92264 A13 1.90726 0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 -0.00000 0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 -0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 -0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88471 -0.00000 0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 -0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 -0.00000 0.00000 -0.00000 -0.00000 1.90272 A23 1.88349 0.00000 0.00000 -0.00000 -0.00000 1.88349 A24 1.89623 0.00000 0.00000 0.00000 0.00000 1.89623 A25 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90749 -0.00000 0.00000 0.00000 0.00000 1.90749 A27 2.14424 -0.00000 0.00000 -0.00000 -0.00000 2.14424 A28 2.10457 0.00000 0.00000 0.00000 0.00000 2.10457 A29 2.03435 -0.00000 0.00000 0.00000 0.00000 2.03435 A30 1.91942 -0.00000 0.00000 -0.00000 -0.00000 1.91942 A31 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A32 1.92369 0.00000 0.00000 0.00000 0.00000 1.92369 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89485 -0.00000 0.00000 -0.00000 -0.00000 1.89485 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A38 2.17768 -0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04553 0.00000 0.00000 -0.00000 -0.00000 2.04553 A41 2.15578 -0.00000 0.00000 -0.00000 -0.00000 2.15577 A42 2.13192 0.00000 0.00000 -0.00000 -0.00000 2.13191 A43 2.05488 -0.00000 0.00000 -0.00000 -0.00000 2.05488 A44 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637 A45 2.00160 -0.00000 0.00000 0.00000 0.00000 2.00160 A46 2.07282 -0.00000 0.00000 0.00000 0.00000 2.07282 A47 2.20865 0.00000 0.00000 -0.00000 -0.00000 2.20865 A48 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 A49 2.11211 -0.00000 0.00000 -0.00000 -0.00000 2.11211 A50 2.12194 0.00000 0.00000 0.00000 0.00000 2.12194 A51 2.06741 0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12322 -0.00000 0.00000 0.00000 0.00000 2.12322 A53 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A54 1.92807 -0.00000 0.00000 -0.00000 -0.00000 1.92807 A55 2.14072 0.00000 0.00000 0.00000 0.00000 2.14073 A56 2.21437 -0.00000 0.00000 -0.00000 -0.00000 2.21437 A57 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A58 2.11025 0.00000 0.00000 0.00000 0.00000 2.11025 A59 2.25088 -0.00000 0.00000 -0.00000 -0.00000 2.25088 A60 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 A61 2.08615 -0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A63 2.12607 0.00000 0.00000 -0.00000 -0.00000 2.12607 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.07631 -0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 0.00000 0.00000 0.00000 0.00000 2.00532 A67 2.12209 -0.00000 0.00000 0.00000 0.00000 2.12209 A68 2.15574 -0.00000 0.00000 -0.00000 -0.00000 2.15574 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 0.00000 0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 -0.00000 0.00000 -0.00000 -0.00000 2.10427 A75 2.09013 0.00000 0.00000 0.00000 0.00000 2.09013 A76 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A77 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A78 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10278 -0.00000 0.00000 -0.00000 -0.00000 2.10278 A80 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A81 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A82 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A83 2.09586 -0.00000 0.00000 -0.00000 -0.00000 2.09586 A84 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D1 0.00526 -0.00000 0.00000 -0.00001 -0.00001 0.00525 D2 -3.12107 -0.00000 0.00000 -0.00000 -0.00000 -3.12107 D3 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00477 D4 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12494 D5 -2.84355 0.00000 0.00000 0.00001 0.00001 -2.84354 D6 -0.75946 0.00000 0.00000 0.00001 0.00001 -0.75946 D7 1.35325 0.00000 0.00000 0.00001 0.00001 1.35326 D8 3.00371 0.00000 0.00000 0.00001 0.00001 3.00372 D9 0.01494 0.00000 0.00000 0.00000 0.00000 0.01494 D10 -1.01661 0.00000 0.00000 0.00000 0.00000 -1.01660 D11 1.06003 0.00000 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0.00001 0.02596 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D104 -3.11844 0.00000 0.00000 0.00001 0.00001 -3.11844 D105 3.13140 -0.00000 0.00000 -0.00000 -0.00000 3.13140 D106 -0.00692 0.00000 0.00000 -0.00000 -0.00000 -0.00692 D107 -0.00746 -0.00000 0.00000 -0.00000 -0.00000 -0.00746 D108 3.13741 0.00000 0.00000 -0.00000 -0.00000 3.13740 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13922 D111 3.12324 -0.00000 0.00000 -0.00000 -0.00000 3.12324 D112 -0.01164 -0.00000 0.00000 -0.00000 -0.00000 -0.01164 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13818 D115 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00008 D117 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D118 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D119 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D120 -0.00560 -0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 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 0.000026 0.000004 NO Predicted change in Energy=-1.523617D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664380 2.622773 2 9 0 -3.555854 -0.969140 1.768335 3 9 0 -6.961811 -0.892988 -1.449289 4 8 0 -0.770953 0.251592 -1.224662 5 7 0 -2.109164 1.983782 0.749141 6 7 0 1.548944 -1.080075 0.259551 7 7 0 -1.832917 2.689715 -0.368496 8 7 0 -3.694810 3.487539 0.625646 9 7 0 8.590532 0.979993 -1.725808 10 6 0 -1.492862 -0.226085 -0.115076 11 6 0 -0.877928 -1.596628 0.293745 12 6 0 -1.355132 0.789130 1.047529 13 6 0 -2.971501 -0.419451 -0.464914 14 6 0 -0.803467 -2.546283 -0.903092 15 6 0 0.481907 -1.425983 0.908981 16 6 0 -3.932428 -0.776912 0.480844 17 6 0 -3.422348 -0.231626 -1.772448 18 6 0 2.645810 -0.977205 1.082637 19 6 0 -5.275403 -0.941801 0.182405 20 6 0 -4.759811 -0.387371 -2.124196 21 6 0 -3.227284 2.461614 1.316808 22 6 0 2.399120 -1.256198 2.404363 23 6 0 -5.667104 -0.739847 -1.134732 24 6 0 3.931034 -0.573822 0.499593 25 6 0 -2.812040 3.580257 -0.395615 26 6 0 5.129830 -0.655479 1.223751 27 6 0 3.964124 -0.089722 -0.816940 28 6 0 6.329469 -0.255681 0.656726 29 6 0 5.158987 0.311297 -1.394559 30 6 0 6.349582 0.232045 -0.658457 31 6 0 7.584882 0.644219 -1.247514 32 1 0 -1.542631 -2.019849 1.054488 33 1 0 -0.300455 1.052194 1.158493 34 1 0 -1.726043 0.385126 1.988279 35 1 0 -0.126064 -2.143098 -1.657134 36 1 0 -1.792346 -2.676708 -1.350647 37 1 0 -0.432890 -3.524756 -0.586508 38 1 0 -0.969624 1.204762 -1.298562 39 1 0 -2.689633 0.037795 -2.525142 40 1 0 -5.988798 -1.215307 0.951089 41 1 0 -5.101277 -0.239680 -3.142957 42 1 0 -3.649761 2.040212 2.217958 43 1 0 3.081134 -1.233096 3.242843 44 1 0 -2.880751 4.322625 -1.178478 45 1 0 5.131367 -1.047037 2.236271 46 1 0 3.035143 -0.032090 -1.374371 47 1 0 7.254505 -0.322888 1.220356 48 1 0 5.179379 0.688108 -2.412232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443491 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558921 4.266602 6.299781 0.000000 5 N 4.998831 3.442589 6.054509 2.947404 0.000000 6 N 2.562469 5.324256 8.682632 3.059109 4.796736 7 N 5.879778 4.574033 6.348971 2.793785 1.350469 8 N 7.090672 4.602937 5.845312 4.737502 2.188791 9 N 9.348451 12.788387 15.667159 9.403144 11.027985 10 C 3.819706 2.890555 5.668712 1.407305 2.451574 11 C 2.841767 3.120808 6.367646 2.394352 3.813485 12 C 3.595580 2.907619 6.363841 2.406878 1.443882 13 C 4.992523 2.372978 4.137125 2.422794 2.827205 14 C 3.952141 4.147233 6.399760 2.816482 4.995619 15 C 1.750776 4.153397 7.826523 2.989373 4.285522 16 C 5.224040 1.355136 3.593891 3.736508 3.319293 17 C 6.226583 3.619240 3.615195 2.750175 3.604289 18 C 2.538183 6.239462 9.936002 4.302074 5.611457 19 C 6.539888 2.339395 2.347080 4.867658 4.348022 20 C 7.383137 4.115795 2.357955 4.138650 4.572128 21 C 5.877046 3.475904 5.731609 4.168552 1.341924 22 C 1.713894 5.995719 10.129639 5.049021 5.793260 23 C 7.492605 3.596909 1.341144 4.996331 4.860665 24 C 3.977812 7.603912 11.070415 5.075731 6.564116 25 C 7.021212 5.092441 6.191991 3.991662 2.086440 26 C 4.708228 8.708390 12.385853 6.452655 7.719715 27 C 4.964739 8.000443 10.973658 4.764839 6.605820 28 C 6.082118 9.973179 13.472178 7.362944 8.731224 29 C 6.284174 9.359053 12.180602 5.932674 7.760070 30 C 6.762409 10.268877 13.382239 7.143038 8.752160 31 C 8.187732 11.653938 14.629081 8.365086 9.987773 32 H 2.799489 2.380469 6.075050 3.308997 4.055030 33 H 3.259617 3.880118 7.413361 2.557687 2.075297 34 H 3.275448 2.287055 6.392474 3.354552 2.058628 35 H 4.394587 4.987533 6.952224 2.517431 5.172427 36 H 4.823999 3.969106 5.469439 3.103877 5.121489 37 H 3.893223 4.672191 7.092067 3.844780 5.910825 38 H 5.153861 4.562925 6.350557 0.976455 2.469516 39 H 6.420448 4.494241 4.502813 2.327722 3.852887 40 H 6.956523 2.578315 2.610069 5.840513 5.032545 41 H 8.336568 5.200119 2.599406 4.761607 5.389337 42 H 5.765100 3.044203 5.746481 4.830976 2.129330 43 H 2.451460 6.803929 11.090200 6.082884 6.595912 44 H 7.966703 6.094444 6.628048 4.585487 3.127499 45 H 4.442548 8.700163 12.643261 6.964330 7.988913 46 H 4.885519 7.361787 10.034234 3.819589 5.919202 47 H 6.788877 10.843514 14.476038 8.409288 9.655107 48 H 7.107344 9.824862 12.281516 6.083365 8.049592 6 7 8 9 10 6 N 0.000000 7 N 5.103210 0.000000 8 N 6.963769 2.256432 0.000000 9 N 7.600624 10.649588 12.757223 0.000000 10 C 3.181545 2.946481 4.380439 10.282213 0.000000 11 C 2.481472 4.441093 5.821833 10.018448 1.556813 12 C 3.542385 2.417774 3.596316 10.326861 1.549606 13 C 4.625549 3.312490 4.120324 11.714474 1.531716 14 C 3.005884 5.362951 6.863229 10.067705 2.545497 15 C 1.296140 4.891762 6.455071 8.858929 2.527481 16 C 5.494207 4.140873 4.273520 12.836687 2.570995 17 C 5.437152 3.609932 4.433653 12.073917 2.543586 18 C 1.375197 5.967503 7.768284 6.859861 4.373477 19 C 6.826183 5.034095 4.723748 14.127941 3.861135 20 C 6.779563 4.595394 4.869372 13.426096 3.838689 21 C 6.039347 2.199213 1.322424 12.292822 3.504602 22 C 2.313879 6.416317 7.924825 7.771257 4.749339 23 C 7.357386 5.200962 4.985947 14.373148 4.327580 24 C 2.447093 6.680374 8.640835 5.392371 5.469679 25 C 6.416083 1.323813 1.353091 11.770702 4.038214 26 C 3.732655 7.887042 9.767118 4.832299 6.770294 27 C 2.823602 6.444537 8.575378 4.834664 5.503626 28 C 4.867319 8.737905 10.700412 3.509382 7.860369 29 C 4.207661 7.456300 9.620783 3.511748 6.795068 30 C 5.060684 8.548539 10.636586 2.592396 7.874584 31 C 6.455771 9.677379 11.782387 1.163116 9.189411 32 H 3.327603 4.928403 5.928499 10.927492 2.141950 33 H 2.962253 2.713229 4.211469 9.347409 2.162824 34 H 3.982569 3.298021 3.918900 10.980893 2.202738 35 H 2.758505 5.284887 7.046355 9.259452 2.814431 36 H 4.038093 5.455709 6.747077 11.014370 2.760775 37 H 3.258826 6.373952 7.828265 10.149527 3.496716 38 H 3.740505 1.953301 4.042312 9.572337 1.929180 39 H 5.193234 3.523884 4.778972 11.347633 2.703759 40 H 7.570606 5.853362 5.242619 14.984725 4.725327 41 H 7.517231 5.192414 5.483857 13.818883 4.710510 42 H 6.371662 3.226844 2.152265 12.903570 3.902738 43 H 3.357239 7.251078 8.662998 7.742010 5.762910 44 H 7.132973 2.102480 2.148238 11.960898 4.873174 45 H 4.091732 8.321622 10.052755 5.636731 7.076949 46 H 2.444742 5.667276 7.853669 5.657752 4.703859 47 H 5.835230 9.704714 11.608640 3.487455 8.849247 48 H 4.841999 7.573348 9.788603 3.491752 7.115580 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518801 2.522062 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850549 2.488145 0.000000 16 C 3.168108 3.068562 1.394853 3.851798 4.482293 17 C 3.550557 3.642471 1.395775 3.601660 4.884645 18 C 3.663709 4.373638 5.853220 4.278158 2.216762 19 C 4.447356 4.371851 2.449456 4.873487 5.823140 20 C 4.730513 4.799565 2.439733 4.669546 6.144468 21 C 4.799527 2.524810 3.397130 5.990148 5.388676 22 C 3.912754 4.485396 6.146256 4.781227 2.437355 23 C 5.070584 5.068839 2.795994 5.193441 6.515971 24 C 4.920836 5.486477 6.971306 5.317295 3.576347 25 C 5.569214 3.463472 4.003486 6.467333 6.133066 26 C 6.151734 6.646254 8.278821 6.580472 4.721858 27 C 5.191325 5.704657 6.952377 5.363957 4.109773 28 C 7.340059 7.765144 9.369789 7.652363 5.968854 29 C 6.552473 6.973225 8.216026 6.630095 5.495409 30 C 7.515826 7.910964 9.345828 7.677568 6.295675 31 C 8.889096 9.231039 10.638660 8.981221 7.706391 32 H 1.095297 2.815238 2.628978 2.157688 2.114854 33 H 2.845615 1.092639 3.454805 4.177582 2.610691 34 H 2.741915 1.088946 2.866473 4.219518 3.052875 35 H 2.160986 4.174180 3.533959 1.090877 2.732917 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012762 1.093144 2.734628 38 H 3.223606 2.413609 2.709345 3.775492 3.728405 39 H 3.728235 3.887077 2.129099 3.586939 4.898419 40 H 5.167059 5.049547 3.426738 5.665435 6.474271 41 H 5.611497 5.714212 3.426394 5.367363 6.999818 42 H 4.961074 2.863639 3.702402 6.235245 5.549649 43 H 4.950102 5.346893 7.144500 5.831240 3.498585 44 H 6.419993 4.446146 4.796322 7.181424 6.979359 45 H 6.339329 6.845385 8.564271 6.879360 4.850029 46 H 4.532386 5.080799 6.087441 4.612830 3.698060 47 H 8.283568 8.682875 10.364394 8.624583 6.868905 48 H 7.016645 7.394592 8.453141 6.966580 6.129117 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785609 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418204 4.103059 6.809813 4.130968 4.722908 22 C 6.634616 7.237747 1.373191 7.995889 8.515456 23 C 2.370772 2.388284 8.606834 1.388908 1.387969 24 C 7.866107 7.703992 1.467808 9.219246 9.080188 25 C 4.583489 4.098609 7.262494 5.181822 4.745932 26 C 9.093469 9.071748 2.508740 10.461131 10.444407 27 C 8.031936 7.449369 2.476685 9.332394 8.826356 28 C 10.276631 10.049845 3.777743 11.634809 11.433416 29 C 9.346398 8.606792 3.756700 10.627021 9.970109 30 C 10.394024 9.846145 4.267507 11.714318 11.222775 31 C 11.732658 11.054491 5.696758 13.036374 12.418703 32 H 2.754104 3.837010 4.316357 3.981997 4.808249 33 H 4.122628 4.470439 3.578364 5.447831 5.721385 34 H 2.913903 4.171439 4.667894 4.197603 5.168457 35 H 4.574475 3.812153 4.068039 5.598457 4.977182 36 H 3.397577 2.968711 5.339139 4.182324 3.826917 37 H 4.575659 4.603045 4.330642 5.541915 5.561467 38 H 3.983907 2.881602 4.847932 5.033957 4.193098 39 H 3.353242 1.084438 6.520218 3.869965 2.151084 40 H 2.154525 3.869361 8.638892 1.083796 3.413688 41 H 3.845355 2.167294 8.855334 3.403135 1.084567 42 H 3.321695 4.597424 7.073045 3.959619 5.097025 43 H 7.551609 8.273534 2.218441 8.904091 9.539433 44 H 5.464857 4.624644 7.983966 5.941426 5.158422 45 H 9.236172 9.481601 2.741121 10.608030 10.829785 46 H 7.248698 6.472825 2.661148 8.503899 7.838991 47 H 11.220539 11.088751 4.656949 12.588050 12.471326 48 H 9.671670 8.674384 4.626699 10.894550 10.001356 21 22 23 24 25 21 C 0.000000 22 C 6.830909 0.000000 23 C 4.712974 8.823592 0.000000 24 C 7.818135 2.537824 9.737702 0.000000 25 C 2.087147 7.641162 5.230773 7.970371 0.000000 26 C 8.919994 3.035043 11.051848 1.402920 9.145333 27 C 7.923291 3.766523 9.658375 1.403105 7.717685 28 C 9.957456 4.416211 12.139254 2.424540 9.969404 29 C 9.072206 4.950325 10.880104 2.424688 8.673019 30 C 10.029408 5.215543 12.065328 2.799977 9.757814 31 C 11.259734 6.621172 13.324544 4.229256 10.837068 32 H 4.794829 4.235886 4.841731 5.688578 5.922448 33 H 3.252362 3.764116 6.105015 4.580784 3.887726 34 H 2.648849 4.459152 5.152740 5.927756 4.131731 35 H 6.298038 4.864042 5.739786 4.855321 6.446914 36 H 5.964622 5.803993 4.337257 6.372016 6.411043 37 H 6.875164 4.702334 5.954264 5.378797 7.495199 38 H 3.676529 5.578208 5.086714 5.514814 3.138915 39 H 4.574335 7.202072 3.376877 7.304541 4.135082 40 H 4.612966 8.512981 2.163377 9.950800 5.907862 41 H 5.540608 9.384136 2.145529 9.744868 5.232630 42 H 1.080805 6.891300 4.799889 8.200878 3.147107 43 H 7.560201 1.081076 9.794801 2.946591 8.434231 44 H 3.132076 8.475674 5.778780 8.555205 1.081067 45 H 9.111701 2.745392 11.316581 2.163512 9.562238 46 H 7.258030 4.022661 8.734269 2.146587 6.942374 47 H 10.845767 5.084064 13.141091 3.409975 10.917016 48 H 9.366059 5.891499 11.014411 3.410213 8.734647 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812628 6.127968 8.077157 7.506248 8.384047 33 H 5.692838 4.836625 6.776297 6.072274 6.942402 34 H 6.976414 6.361818 8.189929 7.671550 8.499668 35 H 6.175511 4.653162 7.112678 5.833075 6.969408 36 H 7.656985 6.333584 8.709465 7.566448 8.673578 37 H 6.515646 5.584469 7.613276 6.829153 7.753751 38 H 6.857544 5.123429 7.696285 6.194140 7.411255 39 H 8.699358 6.870713 9.568417 7.934347 9.231991 40 H 11.136052 10.171211 12.359095 11.493725 12.526815 41 H 11.131782 9.360253 12.045737 10.422739 11.726783 42 H 9.237771 8.468676 10.358262 9.676439 10.560781 43 H 2.933860 4.309155 4.265563 5.311132 5.296181 44 H 9.732504 8.151799 10.447823 8.987482 10.109517 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254324 3.315308 0.000000 34 H 9.860568 2.586409 1.779276 0.000000 35 H 8.209483 3.061822 4.262401 4.716025 0.000000 36 H 9.948447 2.505693 4.735634 4.530745 1.776280 37 H 9.061013 2.487798 4.900107 4.856847 1.774644 38 H 8.573004 4.032778 2.551114 3.470921 3.471071 39 H 10.371390 4.285238 4.506256 4.628187 3.475863 40 H 13.875752 4.519555 6.127138 4.669929 6.483463 41 H 12.857395 5.783728 6.574139 6.173506 5.530227 42 H 11.839573 4.719931 3.649177 2.548088 6.703198 43 H 6.631091 5.175624 4.582817 5.225086 5.926551 44 H 11.093463 6.855924 4.776514 5.183204 7.044359 45 H 4.584413 6.847279 5.922252 7.009755 6.633290 46 H 4.601479 5.550366 4.326349 5.843833 3.811763 47 H 2.671109 8.960848 7.679330 9.041086 8.128094 48 H 2.673002 8.033468 6.550666 8.193970 6.060827 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968046 4.812842 0.000000 39 H 3.090807 4.641440 2.413449 0.000000 40 H 5.004388 6.210144 6.009140 4.953679 0.000000 41 H 4.483358 6.254678 4.749606 2.504938 4.301250 42 H 6.199537 7.013000 4.499669 5.237224 4.204099 43 H 6.850910 5.680141 6.555620 8.257516 9.355005 44 H 7.085544 8.241593 3.658948 4.495531 6.698038 45 H 7.966154 6.713280 7.401874 9.220410 11.195449 46 H 5.504473 4.984646 4.192101 5.839710 9.393577 47 H 9.695156 8.521312 8.735844 10.632249 13.276069 48 H 7.813699 7.251141 6.270362 7.896645 11.817915 41 42 43 44 45 41 H 0.000000 42 H 6.003684 0.000000 43 H 10.426752 7.554461 0.000000 44 H 5.441006 4.163721 9.271365 0.000000 45 H 11.588569 9.308042 2.291563 10.231707 0.000000 46 H 8.329005 7.866842 4.771080 7.348450 4.296628 47 H 13.103846 11.201896 4.726094 11.404325 2.462558 48 H 10.348267 10.060843 6.330366 8.927350 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3648490085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3105051126 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2391. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2825 2640. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2391. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2912 1145. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000484 -0.000001076 -0.000000736 2 9 0.000000180 -0.000000230 0.000000198 3 9 -0.000000250 0.000000903 0.000000898 4 8 -0.000000282 0.000000360 0.000000249 5 7 0.000000279 -0.000000026 0.000001140 6 7 0.000000020 -0.000000315 -0.000000779 7 7 0.000000356 0.000000463 0.000001356 8 7 0.000000687 0.000000317 0.000002045 9 7 -0.000000128 -0.000000108 -0.000001131 10 6 0.000000014 0.000000079 0.000000090 11 6 -0.000000143 -0.000000061 -0.000000229 12 6 0.000000137 -0.000000172 0.000000560 13 6 -0.000000123 0.000000298 0.000000393 14 6 -0.000000272 0.000000329 -0.000000580 15 6 -0.000000096 -0.000000140 -0.000000255 16 6 -0.000000008 0.000000113 0.000000357 17 6 -0.000000159 0.000000726 0.000000667 18 6 0.000000228 -0.000000584 -0.000000609 19 6 0.000000240 0.000000314 0.000000780 20 6 -0.000000282 0.000000962 0.000000617 21 6 0.000000141 -0.000000366 0.000000986 22 6 0.000000219 -0.000000675 -0.000000655 23 6 -0.000000452 0.000000681 0.000000717 24 6 0.000000109 -0.000000463 -0.000000760 25 6 -0.000000229 0.000000024 0.000001052 26 6 0.000000048 -0.000000748 -0.000000963 27 6 -0.000000159 -0.000000108 -0.000000620 28 6 0.000000127 -0.000000711 -0.000000883 29 6 -0.000000338 0.000000043 -0.000000857 30 6 -0.000000135 -0.000000296 -0.000000939 31 6 0.000000004 -0.000000143 -0.000001070 32 1 0.000000097 -0.000000195 -0.000000404 33 1 0.000000288 -0.000000355 0.000000363 34 1 0.000000415 -0.000000390 0.000000373 35 1 -0.000000416 0.000000467 -0.000000592 36 1 -0.000000389 0.000000516 -0.000000458 37 1 -0.000000339 0.000000191 -0.000000914 38 1 -0.000000160 0.000000386 0.000000477 39 1 -0.000000380 0.000000924 0.000000422 40 1 0.000000042 0.000000147 0.000000581 41 1 -0.000000539 0.000001259 0.000000723 42 1 0.000000609 -0.000000372 0.000001102 43 1 0.000000402 -0.000001170 -0.000000853 44 1 0.000000170 0.000000561 0.000001701 45 1 0.000000295 -0.000000961 -0.000001162 46 1 -0.000000232 0.000000148 -0.000000479 47 1 0.000000217 -0.000000849 -0.000001261 48 1 -0.000000299 0.000000304 -0.000000655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002045 RMS 0.000000599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000070 Search for a local minimum. Step number 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= 2.50D-11 DEPred=-1.52D-11 R=-1.64D+00 Trust test=-1.64D+00 RLast= 9.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-9.76291258D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664430D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003083 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 -0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59495 0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 -0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 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 0.000031 0.000004 NO Predicted change in Energy=-2.472237D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748935 -1.664392 2.622765 2 9 0 -3.555857 -0.969134 1.768333 3 9 0 -6.961807 -0.892986 -1.449298 4 8 0 -0.770955 0.251608 -1.224657 5 7 0 -2.109171 1.983784 0.749160 6 7 0 1.548947 -1.080073 0.259547 7 7 0 -1.832929 2.689726 -0.368473 8 7 0 -3.694831 3.487526 0.625672 9 7 0 8.590541 0.979968 -1.725816 10 6 0 -1.492862 -0.226077 -0.115074 11 6 0 -0.877926 -1.596622 0.293738 12 6 0 -1.355133 0.789132 1.047537 13 6 0 -2.971500 -0.419444 -0.464914 14 6 0 -0.803462 -2.546268 -0.903106 15 6 0 0.481909 -1.425981 0.908976 16 6 0 -3.932428 -0.776908 0.480841 17 6 0 -3.422344 -0.231619 -1.772449 18 6 0 2.645813 -0.977205 1.082634 19 6 0 -5.275402 -0.941798 0.182400 20 6 0 -4.759806 -0.387365 -2.124200 21 6 0 -3.227298 2.461599 1.316825 22 6 0 2.399120 -1.256202 2.404360 23 6 0 -5.667101 -0.739844 -1.134739 24 6 0 3.931038 -0.573824 0.499591 25 6 0 -2.812064 3.580255 -0.395592 26 6 0 5.129826 -0.655430 1.223769 27 6 0 3.964138 -0.089779 -0.816961 28 6 0 6.329466 -0.255638 0.656742 29 6 0 5.159002 0.311234 -1.394582 30 6 0 6.349589 0.232031 -0.658462 31 6 0 7.584890 0.644200 -1.247520 32 1 0 -1.542629 -2.019850 1.054477 33 1 0 -0.300456 1.052199 1.158499 34 1 0 -1.726037 0.385123 1.988287 35 1 0 -0.126059 -2.143078 -1.657145 36 1 0 -1.792341 -2.676690 -1.350663 37 1 0 -0.432886 -3.524743 -0.586528 38 1 0 -0.969634 1.204777 -1.298555 39 1 0 -2.689628 0.037805 -2.525141 40 1 0 -5.988800 -1.215305 0.951081 41 1 0 -5.101270 -0.239674 -3.142962 42 1 0 -3.649771 2.040187 2.217973 43 1 0 3.081133 -1.233108 3.242841 44 1 0 -2.880780 4.322627 -1.178450 45 1 0 5.131357 -1.046940 2.236308 46 1 0 3.035163 -0.032184 -1.374406 47 1 0 7.254496 -0.322804 1.220387 48 1 0 5.179401 0.688001 -2.412271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443497 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558923 4.266601 6.299779 0.000000 5 N 4.998835 3.442578 6.054511 2.947407 0.000000 6 N 2.562469 5.324262 8.682632 3.059115 4.796746 7 N 5.879785 4.574022 6.348969 2.793789 1.350469 8 N 7.090676 4.602913 5.845299 4.737502 2.188791 9 N 9.348453 12.788395 15.667162 9.403153 11.028009 10 C 3.819707 2.890555 5.668712 1.407305 2.451575 11 C 2.841766 3.120815 6.367644 2.394352 3.813486 12 C 3.595584 2.907616 6.363844 2.406878 1.443882 13 C 4.992524 2.372978 4.137125 2.422792 2.827205 14 C 3.952139 4.147241 6.399756 2.816481 4.995620 15 C 1.750776 4.153403 7.826522 2.989375 4.285526 16 C 5.224043 1.355136 3.593890 3.736506 3.319289 17 C 6.226581 3.619240 3.615195 2.750172 3.604295 18 C 2.538183 6.239467 9.936002 4.302079 5.611464 19 C 6.539890 2.339395 2.347080 4.867655 4.348019 20 C 7.383136 4.115794 2.357955 4.138647 4.572134 21 C 5.877049 3.475880 5.731600 4.168551 1.341924 22 C 1.713894 5.995722 10.129638 5.049023 5.793262 23 C 7.492605 3.596909 1.341143 4.996329 4.860667 24 C 3.977812 7.603918 11.070416 5.075738 6.564127 25 C 7.021218 5.092420 6.191975 3.991661 2.086440 26 C 4.708227 8.708390 12.385852 6.452653 7.719701 27 C 4.964741 8.000458 10.973662 4.764857 6.605867 28 C 6.082118 9.973180 13.472177 7.362944 8.731217 29 C 6.284176 9.359067 12.180606 5.932691 7.760115 30 C 6.762411 10.268884 13.382240 7.143046 8.752180 31 C 8.187734 11.653946 14.629083 8.365094 9.987795 32 H 2.799490 2.380478 6.075047 3.308996 4.055030 33 H 3.259626 3.880119 7.413363 2.557684 2.075297 34 H 3.275447 2.287058 6.392484 3.354552 2.058627 35 H 4.394585 4.987540 6.952222 2.517431 5.172429 36 H 4.823998 3.969115 5.469434 3.103875 5.121489 37 H 3.893221 4.672200 7.092062 3.844780 5.910826 38 H 5.153868 4.562920 6.350549 0.976454 2.469520 39 H 6.420445 4.494241 4.502813 2.327719 3.852896 40 H 6.956527 2.578316 2.610068 5.840511 5.032540 41 H 8.336565 5.200119 2.599406 4.761604 5.389344 42 H 5.765099 3.044177 5.746475 4.830973 2.129329 43 H 2.451459 6.803932 11.090198 6.082886 6.595915 44 H 7.966710 6.094424 6.628029 4.585487 3.127499 45 H 4.442546 8.700157 12.643259 6.964323 7.988876 46 H 4.885521 7.361809 10.034241 3.819620 5.919276 47 H 6.788877 10.843510 14.476036 8.409284 9.655085 48 H 7.107347 9.824881 12.281522 6.083388 8.049657 6 7 8 9 10 6 N 0.000000 7 N 5.103223 0.000000 8 N 6.963779 2.256432 0.000000 9 N 7.600623 10.649619 12.757260 0.000000 10 C 3.181549 2.946483 4.380435 10.282220 0.000000 11 C 2.481473 4.441096 5.821829 10.018447 1.556813 12 C 3.542392 2.417774 3.596315 10.326875 1.549607 13 C 4.625551 3.312489 4.120315 11.714479 1.531715 14 C 3.005881 5.362953 6.863224 10.067696 2.545497 15 C 1.296140 4.891768 6.455073 8.858929 2.527482 16 C 5.494211 4.140867 4.273502 12.836694 2.570995 17 C 5.437152 3.609937 4.433652 12.073919 2.543585 18 C 1.375198 5.967514 7.768294 6.859862 4.373480 19 C 6.826186 5.034089 4.723728 14.127946 3.861135 20 C 6.779562 4.595397 4.869368 13.426097 3.838688 21 C 6.039354 2.199213 1.322424 12.292852 3.504598 22 C 2.313879 6.416322 7.924829 7.771261 4.749339 23 C 7.357387 5.200960 4.985935 14.373151 4.327580 24 C 2.447093 6.680390 8.640853 5.392372 5.469683 25 C 6.416095 1.323813 1.353091 11.770742 4.038210 26 C 3.732659 7.887031 9.767107 4.832300 6.770291 27 C 2.823597 6.444593 8.575435 4.834665 5.503641 28 C 4.867321 8.737902 10.700409 3.509382 7.860368 29 C 4.207657 7.456355 9.620842 3.511749 6.795082 30 C 5.060684 8.548565 10.636616 2.592397 7.874590 31 C 6.455771 9.677408 11.782422 1.163117 9.189418 32 H 3.327603 4.928404 5.928493 10.927492 2.141949 33 H 2.962261 2.713229 4.211472 9.347423 2.162824 34 H 3.982570 3.298021 3.918900 10.980901 2.202740 35 H 2.758502 5.284892 7.046353 9.259441 2.814432 36 H 4.038090 5.455710 6.747068 11.014360 2.760774 37 H 3.258821 6.373955 7.828259 10.149514 3.496716 38 H 3.740517 1.953306 4.042312 9.572358 1.929180 39 H 5.193232 3.523895 4.778977 11.347634 2.703758 40 H 7.570610 5.853354 5.242595 14.984731 4.725327 41 H 7.517228 5.192420 5.483857 13.818882 4.710510 42 H 6.371666 3.226844 2.152265 12.903595 3.902732 43 H 3.357240 7.251084 8.663004 7.742017 5.762910 44 H 7.132986 2.102480 2.148239 11.960944 4.873171 45 H 4.091740 8.321588 10.052717 5.636731 7.076940 46 H 2.444731 5.667364 7.853756 5.657753 4.703883 47 H 5.835234 9.704695 11.608620 3.487455 8.849242 48 H 4.841993 7.573427 9.788689 3.491753 7.115599 11 12 13 14 15 11 C 0.000000 12 C 2.547109 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903107 3.068514 0.000000 15 C 1.502261 2.881084 3.850549 2.488144 0.000000 16 C 3.168110 3.068562 1.394853 3.851801 4.482295 17 C 3.550553 3.642474 1.395775 3.601652 4.884642 18 C 3.663710 4.373642 5.853222 4.278156 2.216762 19 C 4.447357 4.371852 2.449455 4.873488 5.823141 20 C 4.730509 4.799569 2.439733 4.669538 6.144465 21 C 4.799523 2.524810 3.397122 5.990142 5.388677 22 C 3.912754 4.485396 6.146256 4.781227 2.437354 23 C 5.070583 5.068842 2.795994 5.193438 6.515971 24 C 4.920836 5.486484 6.971308 5.317291 3.576347 25 C 5.569212 3.463471 4.003476 6.467328 6.133070 26 C 6.151739 6.646241 8.278818 6.580485 4.721862 27 C 5.191321 5.704689 6.952388 5.363932 4.109770 28 C 7.340062 7.765135 9.369787 7.652371 5.968856 29 C 6.552468 6.973255 8.216036 6.630071 5.495406 30 C 7.515825 7.910976 9.345833 7.677561 6.295675 31 C 8.889096 9.231052 10.638665 8.981212 7.706391 32 H 1.095297 2.815241 2.628977 2.157687 2.114854 33 H 2.845617 1.092639 3.454805 4.177582 2.610696 34 H 2.741916 1.088946 2.866479 4.219520 3.052873 35 H 2.160986 4.174181 3.533959 1.090877 2.732915 36 H 2.169506 4.237268 2.696318 1.093251 3.441287 37 H 2.165775 4.704278 4.012760 1.093144 2.734627 38 H 3.223607 2.413611 2.709339 3.775490 3.728411 39 H 3.728229 3.887081 2.129099 3.586928 4.898415 40 H 5.167062 5.049548 3.426738 5.665439 6.474275 41 H 5.611492 5.714216 3.426394 5.367353 6.999815 42 H 4.961067 2.863638 3.702394 6.235236 5.549646 43 H 4.950101 5.346893 7.144499 5.831239 3.498584 44 H 6.419990 4.446145 4.796312 7.181420 6.979364 45 H 6.339338 6.845355 8.564265 6.879388 4.850035 46 H 4.532376 5.080853 6.087458 4.612785 3.698054 47 H 8.283573 8.682856 10.364390 8.624599 6.868909 48 H 7.016638 7.394636 8.453155 6.966544 6.129114 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608746 6.747587 0.000000 19 C 1.385581 2.785608 7.972284 0.000000 20 C 2.760894 1.391686 8.091655 2.427681 0.000000 21 C 3.418187 4.103058 6.809820 4.130952 4.722905 22 C 6.634618 7.237744 1.373191 7.995889 8.515454 23 C 2.370772 2.388284 8.606835 1.388909 1.387969 24 C 7.866111 7.703992 1.467808 9.219249 9.080188 25 C 4.583472 4.098604 7.262507 5.181802 4.745924 26 C 9.093468 9.071745 2.508741 10.461130 10.444404 27 C 8.031948 7.449375 2.476685 9.332403 8.826360 28 C 10.276631 10.049843 3.777743 11.634809 11.433413 29 C 9.346409 8.606798 3.756700 10.627029 9.970112 30 C 10.394029 9.846147 4.267508 11.714322 11.222776 31 C 11.732664 11.054493 5.696759 13.036379 12.418705 32 H 2.754106 3.837005 4.316358 3.981998 4.808245 33 H 4.122629 4.470439 3.578371 5.447833 5.721386 34 H 2.913910 4.171447 4.667892 4.197611 5.168466 35 H 4.574479 3.812148 4.068036 5.598458 4.977176 36 H 3.397581 2.968701 5.339138 4.182325 3.826907 37 H 4.575661 4.603036 4.330639 5.541915 5.561458 38 H 3.983901 2.881596 4.847944 5.033950 4.193091 39 H 3.353242 1.084438 6.520216 3.869964 2.151084 40 H 2.154526 3.869360 8.638896 1.083796 3.413687 41 H 3.845355 2.167294 8.855332 3.403135 1.084567 42 H 3.321678 4.597423 7.073049 3.959605 5.097024 43 H 7.551609 8.273532 2.218442 8.904091 9.539431 44 H 5.464839 4.624639 7.983981 5.941406 5.158412 45 H 9.236167 9.481596 2.741123 10.608026 10.829781 46 H 7.248716 6.472836 2.661148 8.503913 7.838998 47 H 11.220535 11.088746 4.656949 12.588047 12.471323 48 H 9.671685 8.674393 4.626700 10.894562 10.001362 21 22 23 24 25 21 C 0.000000 22 C 6.830912 0.000000 23 C 4.712965 8.823591 0.000000 24 C 7.818149 2.537825 9.737703 0.000000 25 C 2.087147 7.641170 5.230758 7.970392 0.000000 26 C 8.919981 3.035041 11.051847 1.402920 9.145325 27 C 7.923340 3.766527 9.658381 1.403105 7.717746 28 C 9.957451 4.416210 12.139253 2.424540 9.969405 29 C 9.072256 4.950329 10.880109 2.424689 8.673083 30 C 10.029432 5.215545 12.065331 2.799978 9.757847 31 C 11.259762 6.621175 13.324547 4.229257 10.837105 32 H 4.794822 4.235886 4.841730 5.688578 5.922443 33 H 3.252365 3.764120 6.105017 4.580792 3.887729 34 H 2.648849 4.459146 5.152749 5.927756 4.131731 35 H 6.298034 4.864041 5.739784 4.855317 6.446912 36 H 5.964613 5.803992 4.337253 6.372013 6.411034 37 H 6.875158 4.702334 5.954260 5.378792 7.495195 38 H 3.676529 5.578216 5.086706 5.514829 3.138915 39 H 4.574338 7.202068 3.376877 7.304541 4.135084 40 H 4.612947 8.512984 2.163376 9.950805 5.907840 41 H 5.540609 9.384133 2.145529 9.744867 5.232625 42 H 1.080804 6.891299 4.799882 8.200888 3.147107 43 H 7.560205 1.081076 9.794800 2.946594 8.434241 44 H 3.132076 8.475683 5.778764 8.555228 1.081067 45 H 9.111663 2.745386 11.316578 2.163513 9.562204 46 H 7.258106 4.022666 8.734278 2.146586 6.942467 47 H 10.845746 5.084063 13.141088 3.409975 10.916999 48 H 9.366131 5.891504 11.014420 3.410214 8.734737 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453045 1.429280 32 H 6.812633 6.127964 8.077160 7.506244 8.384046 33 H 5.692822 4.836664 6.776287 6.072309 6.942415 34 H 6.976396 6.361842 8.189915 7.671573 8.499674 35 H 6.175523 4.653134 7.112686 5.833048 6.969399 36 H 7.656996 6.333561 8.709473 7.566425 8.673570 37 H 6.515665 5.584433 7.613289 6.829120 7.753740 38 H 6.857543 5.123466 7.696288 6.194176 7.411273 39 H 8.699354 6.870717 9.568414 7.934351 9.231991 40 H 11.136052 10.171221 12.359096 11.493735 12.526821 41 H 11.131779 9.360254 12.045734 10.422740 11.726781 42 H 9.237755 8.468718 10.358254 9.676483 10.560800 43 H 2.933856 4.309164 4.265563 5.311142 5.296188 44 H 9.732498 8.151865 10.447826 8.987552 10.109554 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395079 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254337 3.315313 0.000000 34 H 9.860575 2.586413 1.779276 0.000000 35 H 8.209473 3.061822 4.262401 4.716026 0.000000 36 H 9.948438 2.505692 4.735634 4.530749 1.776280 37 H 9.061000 2.487797 4.900108 4.856847 1.774644 38 H 8.573024 4.032778 2.551115 3.470923 3.471071 39 H 10.371391 4.285232 4.506255 4.628193 3.475853 40 H 13.875758 4.519559 6.127140 4.669937 6.483467 41 H 12.857394 5.783722 6.574139 6.173515 5.530219 42 H 11.839596 4.719922 3.649180 2.548087 6.703193 43 H 6.631098 5.175623 4.582822 5.225080 5.926549 44 H 11.093505 6.855919 4.776516 5.183204 7.044359 45 H 4.584412 6.847289 5.922216 7.009719 6.633318 46 H 4.601480 5.550358 4.326413 5.843875 3.811710 47 H 2.671109 8.960854 7.679308 9.041062 8.128110 48 H 2.673002 8.033461 6.550716 8.194006 6.060786 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968040 4.812841 0.000000 39 H 3.090794 4.641428 2.413445 0.000000 40 H 5.004392 6.210147 6.009133 4.953679 0.000000 41 H 4.483346 6.254666 4.749599 2.504938 4.301250 42 H 6.199527 7.012990 4.499668 5.237226 4.204081 43 H 6.850909 5.680139 6.555629 8.257513 9.355007 44 H 7.085535 8.241589 3.658948 4.495533 6.698013 45 H 7.966180 6.713322 7.401862 9.220405 11.195447 46 H 5.504432 4.984584 4.192162 5.839719 9.393592 47 H 9.695171 8.521338 8.735839 10.632244 13.276067 48 H 7.813664 7.251091 6.270411 7.896652 11.817928 41 42 43 44 45 41 H 0.000000 42 H 6.003686 0.000000 43 H 10.426749 7.554461 0.000000 44 H 5.441000 4.163721 9.271377 0.000000 45 H 11.588566 9.308001 2.291547 10.231674 0.000000 46 H 8.329008 7.866909 4.771091 7.348548 4.296628 47 H 13.103842 11.201872 4.726091 11.404309 2.462557 48 H 10.348270 10.060907 6.330378 8.927449 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864661 0.0631279 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3645142319 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3101703290 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1350 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3132 590. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000102 -0.000000401 -0.000000414 2 9 0.000000295 -0.000000318 0.000000442 3 9 -0.000000321 0.000000896 0.000000872 4 8 0.000000006 0.000000458 0.000000166 5 7 0.000000267 -0.000000102 0.000000603 6 7 -0.000000102 0.000000015 -0.000000320 7 7 -0.000000191 -0.000000123 0.000000708 8 7 -0.000000156 -0.000000302 0.000001029 9 7 -0.000000318 -0.000000161 -0.000001027 10 6 -0.000000069 0.000000211 0.000000323 11 6 0.000000105 -0.000000017 -0.000000385 12 6 0.000000373 -0.000000296 0.000000347 13 6 -0.000000061 0.000000368 0.000000382 14 6 -0.000000383 0.000000268 -0.000000598 15 6 0.000000256 -0.000000613 -0.000000669 16 6 0.000000071 0.000000141 0.000000542 17 6 -0.000000484 0.000000763 0.000000260 18 6 0.000000059 -0.000000386 -0.000000734 19 6 -0.000000371 0.000000305 0.000000352 20 6 -0.000000464 0.000000904 0.000000753 21 6 0.000000755 0.000000092 0.000001663 22 6 0.000000380 -0.000001206 -0.000000860 23 6 0.000000062 0.000000759 0.000000736 24 6 -0.000000025 -0.000000396 -0.000000837 25 6 0.000000904 0.000000692 0.000002120 26 6 0.000000247 -0.000000717 -0.000001055 27 6 -0.000000101 -0.000000012 -0.000000656 28 6 0.000000049 -0.000000608 -0.000001237 29 6 -0.000000103 -0.000000008 -0.000000616 30 6 -0.000000113 -0.000000280 -0.000000907 31 6 -0.000000118 -0.000000185 -0.000001072 32 1 -0.000000048 -0.000000212 -0.000000210 33 1 0.000000250 -0.000000291 0.000000372 34 1 0.000000293 -0.000000555 0.000000449 35 1 -0.000000401 0.000000481 -0.000000568 36 1 -0.000000412 0.000000484 -0.000000480 37 1 -0.000000327 0.000000181 -0.000000950 38 1 -0.000000052 0.000000485 0.000000582 39 1 -0.000000415 0.000000881 0.000000510 40 1 0.000000130 0.000000130 0.000000701 41 1 -0.000000481 0.000001251 0.000000836 42 1 0.000000390 -0.000000422 0.000001319 43 1 0.000000515 -0.000001170 -0.000000832 44 1 0.000000065 0.000000501 0.000001750 45 1 0.000000300 -0.000001093 -0.000001063 46 1 -0.000000185 0.000000188 -0.000000491 47 1 0.000000181 -0.000000912 -0.000001232 48 1 -0.000000352 0.000000332 -0.000000607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002120 RMS 0.000000612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000466 RMS 0.000000093 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= 2.59D-11 DEPred=-2.47D-11 R=-1.05D+00 Trust test=-1.05D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-1.86921094D-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= 2.19664415D-03 Quartic linear search produced a step of -0.75209. Iteration 1 RMS(Cart)= 0.00002722 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 -0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 -0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 -0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 -0.00000 -0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 0.00000 -0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 -0.00000 0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 -0.00000 0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 -0.00000 0.00000 0.00000 2.50164 R13 2.49902 0.00000 0.00000 -0.00000 0.00000 2.49902 R14 2.55697 -0.00000 -0.00000 0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 -0.00000 0.00000 -0.00000 2.19797 R16 2.94195 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0.00000 -0.00000 0.00000 -0.00158 D100 3.13945 -0.00000 -0.00000 0.00000 0.00000 3.13945 D101 -3.12983 -0.00000 0.00000 0.00000 0.00000 -3.12983 D102 0.02595 0.00000 0.00000 0.00000 0.00001 0.02596 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D104 -3.11845 0.00000 0.00000 0.00000 0.00001 -3.11844 D105 3.13140 -0.00000 -0.00000 -0.00000 -0.00000 3.13140 D106 -0.00692 0.00000 -0.00000 -0.00000 -0.00000 -0.00692 D107 -0.00746 -0.00000 -0.00000 -0.00000 -0.00000 -0.00746 D108 3.13741 0.00000 -0.00000 -0.00000 -0.00000 3.13740 D109 -0.00434 0.00000 -0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13922 0.00000 0.00000 -0.00000 0.00000 -3.13922 D111 3.12324 -0.00000 -0.00000 -0.00000 -0.00000 3.12324 D112 -0.01164 -0.00000 -0.00000 -0.00000 -0.00000 -0.01164 D113 0.00137 0.00000 0.00000 -0.00000 0.00000 0.00137 D114 -3.13818 0.00000 0.00000 -0.00000 0.00000 -3.13818 D115 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00008 D117 -0.00189 -0.00000 -0.00000 0.00000 -0.00000 -0.00189 D118 -3.14053 -0.00000 -0.00000 0.00000 0.00000 -3.14053 D119 3.13304 -0.00000 -0.00000 -0.00000 -0.00000 3.13304 D120 -0.00560 -0.00000 -0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 -0.00000 0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.822530D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664373 2.622774 2 9 0 -3.555857 -0.969142 1.768333 3 9 0 -6.961808 -0.892993 -1.449298 4 8 0 -0.770954 0.251598 -1.224658 5 7 0 -2.109171 1.983783 0.749147 6 7 0 1.548946 -1.080076 0.259550 7 7 0 -1.832925 2.689718 -0.368490 8 7 0 -3.694817 3.487539 0.625656 9 7 0 8.590536 0.979979 -1.725813 10 6 0 -1.492862 -0.226082 -0.115074 11 6 0 -0.877927 -1.596626 0.293746 12 6 0 -1.355136 0.789131 1.047533 13 6 0 -2.971501 -0.419451 -0.464914 14 6 0 -0.803464 -2.546278 -0.903092 15 6 0 0.481908 -1.425979 0.908982 16 6 0 -3.932429 -0.776914 0.480841 17 6 0 -3.422345 -0.231625 -1.772449 18 6 0 2.645812 -0.977202 1.082637 19 6 0 -5.275403 -0.941805 0.182400 20 6 0 -4.759807 -0.387372 -2.124200 21 6 0 -3.227291 2.461613 1.316815 22 6 0 2.399120 -1.256187 2.404364 23 6 0 -5.667101 -0.739851 -1.134738 24 6 0 3.931036 -0.573822 0.499591 25 6 0 -2.812050 3.580258 -0.395608 26 6 0 5.129832 -0.655476 1.223751 27 6 0 3.964127 -0.089728 -0.816943 28 6 0 6.329471 -0.255682 0.656725 29 6 0 5.158991 0.311286 -1.394564 30 6 0 6.349586 0.232037 -0.658460 31 6 0 7.584886 0.644208 -1.247518 32 1 0 -1.542629 -2.019848 1.054488 33 1 0 -0.300460 1.052197 1.158499 34 1 0 -1.726047 0.385126 1.988282 35 1 0 -0.126062 -2.143092 -1.657135 36 1 0 -1.792343 -2.676704 -1.350647 37 1 0 -0.432885 -3.524752 -0.586510 38 1 0 -0.969629 1.204766 -1.298558 39 1 0 -2.689629 0.037798 -2.525141 40 1 0 -5.988799 -1.215312 0.951082 41 1 0 -5.101271 -0.239681 -3.142962 42 1 0 -3.649765 2.040208 2.217965 43 1 0 3.081133 -1.233080 3.242845 44 1 0 -2.880762 4.322627 -1.178470 45 1 0 5.131368 -1.047030 2.236273 46 1 0 3.035147 -0.032099 -1.374375 47 1 0 7.254507 -0.322886 1.220356 48 1 0 5.179384 0.688092 -2.412239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443494 0.000000 3 F 8.753989 4.686091 0.000000 4 O 4.558918 4.266601 6.299780 0.000000 5 N 4.998828 3.442587 6.054510 2.947405 0.000000 6 N 2.562469 5.324260 8.682632 3.059112 4.796744 7 N 5.879776 4.574031 6.348969 2.793786 1.350469 8 N 7.090669 4.602937 5.845317 4.737505 2.188791 9 N 9.348452 12.788393 15.667160 9.403148 11.028000 10 C 3.819704 2.890555 5.668712 1.407305 2.451574 11 C 2.841767 3.120810 6.367646 2.394352 3.813486 12 C 3.595577 2.907619 6.363841 2.406879 1.443882 13 C 4.992522 2.372978 4.137125 2.422793 2.827205 14 C 3.952142 4.147233 6.399757 2.816482 4.995620 15 C 1.750776 4.153401 7.826524 2.989372 4.285524 16 C 5.224042 1.355136 3.593891 3.736507 3.319293 17 C 6.226581 3.619240 3.615195 2.750173 3.604290 18 C 2.538183 6.239466 9.936002 4.302074 5.611462 19 C 6.539889 2.339395 2.347080 4.867657 4.348022 20 C 7.383137 4.115795 2.357955 4.138648 4.572129 21 C 5.877044 3.475903 5.731612 4.168554 1.341924 22 C 1.713894 5.995722 10.129639 5.049018 5.793258 23 C 7.492606 3.596909 1.341144 4.996330 4.860666 24 C 3.977811 7.603917 11.070415 5.075733 6.564124 25 C 7.021209 5.092438 6.191989 3.991663 2.086440 26 C 4.708228 8.708395 12.385853 6.452656 7.719722 27 C 4.964739 8.000449 10.973658 4.764843 6.605833 28 C 6.082118 9.973185 13.472179 7.362946 8.731233 29 C 6.284174 9.359059 12.180602 5.932679 7.760085 30 C 6.762409 10.268883 13.382239 7.143042 8.752173 31 C 8.187732 11.653944 14.629081 8.365090 9.987786 32 H 2.799490 2.380472 6.075051 3.308997 4.055030 33 H 3.259614 3.880118 7.413362 2.557687 2.075297 34 H 3.275447 2.287056 6.392475 3.354552 2.058627 35 H 4.394589 4.987533 6.952220 2.517431 5.172428 36 H 4.824000 3.969104 5.469435 3.103879 5.121490 37 H 3.893226 4.672192 7.092065 3.844781 5.910826 38 H 5.153859 4.562924 6.350553 0.976455 2.469518 39 H 6.420446 4.494241 4.502813 2.327720 3.852888 40 H 6.956526 2.578315 2.610069 5.840512 5.032545 41 H 8.336567 5.200119 2.599406 4.761606 5.389338 42 H 5.765097 3.044203 5.746487 4.830977 2.129329 43 H 2.451460 6.803932 11.090200 6.082880 6.595908 44 H 7.966700 6.094442 6.628045 4.585489 3.127499 45 H 4.442547 8.700167 12.643262 6.964329 7.988916 46 H 4.885519 7.361793 10.034234 3.819594 5.919217 47 H 6.788877 10.843519 14.476039 8.409289 9.655114 48 H 7.107344 9.824869 12.281516 6.083371 8.049609 6 7 8 9 10 6 N 0.000000 7 N 5.103218 0.000000 8 N 6.963777 2.256432 0.000000 9 N 7.600624 10.649605 12.757240 0.000000 10 C 3.181548 2.946482 4.380442 10.282217 0.000000 11 C 2.481472 4.441095 5.821835 10.018448 1.556813 12 C 3.542393 2.417775 3.596316 10.326872 1.549607 13 C 4.625550 3.312489 4.120328 11.714477 1.531715 14 C 3.005881 5.362952 6.863232 10.067701 2.545497 15 C 1.296140 4.891764 6.455073 8.858929 2.527481 16 C 5.494210 4.140872 4.273523 12.836692 2.570995 17 C 5.437152 3.609931 4.433660 12.073917 2.543586 18 C 1.375198 5.967508 7.768289 6.859862 4.373478 19 C 6.826185 5.034093 4.723751 14.127944 3.861135 20 C 6.779563 4.595393 4.869379 13.426095 3.838689 21 C 6.039355 2.199213 1.322424 12.292838 3.504604 22 C 2.313879 6.416314 7.924822 7.771258 4.749337 23 C 7.357386 5.200960 4.985953 14.373149 4.327580 24 C 2.447093 6.680383 8.640844 5.392371 5.469681 25 C 6.416091 1.323813 1.353091 11.770721 4.038215 26 C 3.732655 7.887049 9.767124 4.832300 6.770296 27 C 2.823602 6.444552 8.575393 4.834664 5.503630 28 C 4.867319 8.737915 10.700421 3.509382 7.860372 29 C 4.207661 7.456317 9.620799 3.511749 6.795073 30 C 5.060684 8.548553 10.636600 2.592397 7.874588 31 C 6.455772 9.677395 11.782403 1.163117 9.189415 32 H 3.327602 4.928403 5.928501 10.927492 2.141950 33 H 2.962263 2.713231 4.211469 9.347421 2.162824 34 H 3.982576 3.298021 3.918899 10.980904 2.202739 35 H 2.758503 5.284888 7.046358 9.259448 2.814431 36 H 4.038090 5.455710 6.747079 11.014367 2.760775 37 H 3.258821 6.373953 7.828267 10.149520 3.496716 38 H 3.740512 1.953302 4.042314 9.572348 1.929180 39 H 5.193233 3.523885 4.778979 11.347632 2.703758 40 H 7.570609 5.853360 5.242621 14.984729 4.725327 41 H 7.517229 5.192414 5.483864 13.818881 4.710510 42 H 6.371669 3.226844 2.152265 12.903583 3.902739 43 H 3.357239 7.251073 8.662991 7.742011 5.762907 44 H 7.132981 2.102480 2.148238 11.960918 4.873175 45 H 4.091732 8.321626 10.052758 5.636732 7.076949 46 H 2.444742 5.667294 7.853686 5.657753 4.703864 47 H 5.835230 9.704723 11.608648 3.487455 8.849249 48 H 4.841999 7.573368 9.788624 3.491753 7.115585 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529642 3.903106 3.068514 0.000000 15 C 1.502261 2.881084 3.850549 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851797 4.482294 17 C 3.550556 3.642471 1.395775 3.601657 4.884644 18 C 3.663710 4.373643 5.853221 4.278157 2.216762 19 C 4.447357 4.371851 2.449455 4.873485 5.823141 20 C 4.730512 4.799566 2.439733 4.669543 6.144467 21 C 4.799529 2.524810 3.397133 5.990150 5.388679 22 C 3.912754 4.485394 6.146255 4.781229 2.437355 23 C 5.070584 5.068840 2.795994 5.193439 6.515972 24 C 4.920836 5.486484 6.971307 5.317293 3.576347 25 C 5.569215 3.463472 4.003485 6.467333 6.133068 26 C 6.151734 6.646259 8.278822 6.580471 4.721858 27 C 5.191325 5.704668 6.952379 5.363953 4.109773 28 C 7.340059 7.765150 9.369790 7.652361 5.968854 29 C 6.552472 6.973237 8.216029 6.630090 5.495409 30 C 7.515826 7.910974 9.345831 7.677565 6.295675 31 C 8.889097 9.231049 10.638663 8.981217 7.706391 32 H 1.095297 2.815239 2.628979 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177583 2.610693 34 H 2.741916 1.088946 2.866474 4.219519 3.052877 35 H 2.160986 4.174181 3.533957 1.090877 2.732917 36 H 2.169506 4.237267 2.696318 1.093251 3.441287 37 H 2.165775 4.704278 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709342 3.775492 3.728407 39 H 3.728234 3.887077 2.129099 3.586936 4.898417 40 H 5.167060 5.049547 3.426737 5.665433 6.474273 41 H 5.611496 5.714212 3.426394 5.367359 6.999817 42 H 4.961076 2.863639 3.702406 6.235246 5.549651 43 H 4.950102 5.346889 7.144498 5.831242 3.498585 44 H 6.419994 4.446146 4.796321 7.181425 6.979361 45 H 6.339329 6.845387 8.564272 6.879360 4.850029 46 H 4.532385 5.080812 6.087444 4.612824 3.698060 47 H 8.283568 8.682881 10.364396 8.624582 6.868905 48 H 7.016645 7.394606 8.453145 6.966574 6.129117 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608745 6.747586 0.000000 19 C 1.385581 2.785608 7.972284 0.000000 20 C 2.760894 1.391686 8.091655 2.427681 0.000000 21 C 3.418205 4.103063 6.809817 4.130970 4.722912 22 C 6.634617 7.237745 1.373191 7.995890 8.515454 23 C 2.370772 2.388284 8.606835 1.388909 1.387969 24 C 7.866109 7.703991 1.467808 9.219248 9.080187 25 C 4.583488 4.098610 7.262499 5.181819 4.745932 26 C 9.093472 9.071747 2.508740 10.461133 10.444406 27 C 8.031940 7.449369 2.476685 9.332397 8.826355 28 C 10.276634 10.049844 3.777743 11.634812 11.433415 29 C 9.346402 8.606792 3.756700 10.627023 9.970108 30 C 10.394027 9.846145 4.267507 11.714320 11.222774 31 C 11.732662 11.054491 5.696758 13.036377 12.418703 32 H 2.754105 3.837010 4.316357 3.981998 4.808250 33 H 4.122629 4.470439 3.578370 5.447832 5.721385 34 H 2.913904 4.171440 4.667899 4.197604 5.168458 35 H 4.574473 3.812149 4.068038 5.598454 4.977177 36 H 3.397575 2.968709 5.339138 4.182321 3.826914 37 H 4.575658 4.603043 4.330639 5.541914 5.561465 38 H 3.983905 2.881598 4.847936 5.033954 4.193094 39 H 3.353242 1.084438 6.520215 3.869965 2.151084 40 H 2.154526 3.869361 8.638895 1.083796 3.413688 41 H 3.845355 2.167294 8.855332 3.403135 1.084567 42 H 3.321698 4.597429 7.073049 3.959624 5.097032 43 H 7.551609 8.273531 2.218441 8.904092 9.539430 44 H 5.464855 4.624645 7.983972 5.941424 5.158421 45 H 9.236174 9.481600 2.741121 10.608032 10.829784 46 H 7.248702 6.472825 2.661148 8.503902 7.838990 47 H 11.220542 11.088750 4.656949 12.588052 12.471325 48 H 9.671674 8.674385 4.626699 10.894553 10.001356 21 22 23 24 25 21 C 0.000000 22 C 6.830907 0.000000 23 C 4.712977 8.823592 0.000000 24 C 7.818143 2.537824 9.737702 0.000000 25 C 2.087147 7.641160 5.230771 7.970381 0.000000 26 C 8.920000 3.035044 11.051849 1.402920 9.145340 27 C 7.923304 3.766523 9.658375 1.403105 7.717700 28 C 9.957465 4.416211 12.139255 2.424540 9.969415 29 C 9.072221 4.950325 10.880104 2.424688 8.673037 30 C 10.029420 5.215543 12.065329 2.799977 9.757829 31 C 11.259748 6.621172 13.324546 4.229257 10.837085 32 H 4.794830 4.235886 4.841733 5.688578 5.922448 33 H 3.252361 3.764113 6.105016 4.580792 3.887727 34 H 2.648848 4.459151 5.152741 5.927763 4.131731 35 H 6.298039 4.864044 5.739782 4.855319 6.446915 36 H 5.964623 5.803994 4.337253 6.372015 6.411043 37 H 6.875166 4.702337 5.954263 5.378793 7.495200 38 H 3.676530 5.578207 5.086710 5.514820 3.138916 39 H 4.574339 7.202068 3.376877 7.304539 4.135084 40 H 4.612967 8.512984 2.163377 9.950804 5.907859 41 H 5.540613 9.384134 2.145529 9.744866 5.232630 42 H 1.080805 6.891297 4.799895 8.200885 3.147107 43 H 7.560195 1.081076 9.794800 2.946591 8.434226 44 H 3.132076 8.475672 5.778778 8.555215 1.081067 45 H 9.111704 2.745393 11.316581 2.163512 9.562242 46 H 7.258045 4.022660 8.734269 2.146587 6.942393 47 H 10.845774 5.084065 13.141092 3.409975 10.917025 48 H 9.366077 5.891499 11.014412 3.410213 8.734669 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453045 1.429280 32 H 6.812628 6.127968 8.077157 7.506248 8.384047 33 H 5.692844 4.836638 6.776305 6.072288 6.942414 34 H 6.976420 6.361828 8.189936 7.671561 8.499678 35 H 6.175510 4.653158 7.112677 5.833070 6.969405 36 H 7.656984 6.333580 8.709464 7.566444 8.673575 37 H 6.515643 5.584461 7.613272 6.829145 7.753744 38 H 6.857549 5.123438 7.696292 6.194151 7.411264 39 H 8.699356 6.870711 9.568415 7.934345 9.231989 40 H 11.136055 10.171214 12.359099 11.493728 12.526819 41 H 11.131780 9.360251 12.045735 10.422736 11.726780 42 H 9.237776 8.468687 10.358269 9.676452 10.560792 43 H 2.933860 4.309155 4.265563 5.311132 5.296181 44 H 9.732512 8.151815 10.447835 8.987502 10.109533 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254336 3.315308 0.000000 34 H 9.860579 2.586410 1.779276 0.000000 35 H 8.209480 3.061822 4.262404 4.716026 0.000000 36 H 9.948444 2.505692 4.735635 4.530745 1.776280 37 H 9.061006 2.487798 4.900108 4.856847 1.774644 38 H 8.573014 4.032778 2.551117 3.470922 3.471071 39 H 10.371389 4.285238 4.506256 4.628187 3.475858 40 H 13.875756 4.519557 6.127139 4.669930 6.483460 41 H 12.857393 5.783728 6.574139 6.173507 5.530222 42 H 11.839586 4.719932 3.649176 2.548086 6.703200 43 H 6.631091 5.175624 4.582812 5.225084 5.926553 44 H 11.093482 6.855924 4.776515 5.183204 7.044361 45 H 4.584413 6.847279 5.922255 7.009758 6.633291 46 H 4.601480 5.550366 4.326364 5.843844 3.811756 47 H 2.671109 8.960848 7.679336 9.041092 8.128094 48 H 2.673002 8.033468 6.550682 8.193983 6.060821 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968046 4.812842 0.000000 39 H 3.090806 4.641438 2.413445 0.000000 40 H 5.004385 6.210143 6.009137 4.953679 0.000000 41 H 4.483355 6.254675 4.749601 2.504938 4.301250 42 H 6.199538 7.013001 4.499670 5.237229 4.204104 43 H 6.850912 5.680145 6.555617 8.257511 9.355008 44 H 7.085545 8.241594 3.658949 4.495533 6.698034 45 H 7.966154 6.713280 7.401877 9.220407 11.195452 46 H 5.504467 4.984637 4.192113 5.839709 9.393580 47 H 9.695155 8.521309 8.735850 10.632247 13.276073 48 H 7.813694 7.251132 6.270375 7.896645 11.817919 41 42 43 44 45 41 H 0.000000 42 H 6.003691 0.000000 43 H 10.426749 7.554455 0.000000 44 H 5.441006 4.163721 9.271359 0.000000 45 H 11.588566 9.308044 2.291564 10.231711 0.000000 46 H 8.329002 7.866856 4.771079 7.348469 4.296628 47 H 13.103843 11.201902 4.726095 11.404334 2.462558 48 H 10.348265 10.060859 6.330366 8.927373 4.962018 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631279 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3644607275 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3101168483 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. 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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2277. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3617 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1904. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1605 752. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000313 -0.000000645 -0.000000630 2 9 0.000000226 -0.000000260 0.000000232 3 9 -0.000000298 0.000000897 0.000000882 4 8 -0.000000100 0.000000422 0.000000237 5 7 0.000000269 -0.000000060 0.000001157 6 7 -0.000000089 -0.000000071 -0.000000634 7 7 0.000000181 0.000000150 0.000000944 8 7 0.000000312 -0.000000161 0.000001608 9 7 -0.000000185 -0.000000119 -0.000001096 10 6 -0.000000044 0.000000081 0.000000140 11 6 -0.000000065 -0.000000055 -0.000000288 12 6 0.000000168 -0.000000266 0.000000465 13 6 -0.000000195 0.000000329 0.000000432 14 6 -0.000000320 0.000000315 -0.000000605 15 6 0.000000027 -0.000000433 -0.000000382 16 6 0.000000026 0.000000150 0.000000432 17 6 -0.000000233 0.000000719 0.000000562 18 6 0.000000126 -0.000000438 -0.000000623 19 6 0.000000092 0.000000309 0.000000670 20 6 -0.000000348 0.000000952 0.000000633 21 6 0.000000372 -0.000000099 0.000001197 22 6 0.000000324 -0.000001068 -0.000000712 23 6 -0.000000291 0.000000700 0.000000735 24 6 0.000000113 -0.000000427 -0.000000773 25 6 0.000000216 0.000000504 0.000001576 26 6 0.000000176 -0.000000675 -0.000000976 27 6 -0.000000106 -0.000000115 -0.000000719 28 6 0.000000099 -0.000000637 -0.000001119 29 6 -0.000000122 0.000000027 -0.000000718 30 6 -0.000000056 -0.000000261 -0.000000953 31 6 -0.000000248 -0.000000238 -0.000000978 32 1 0.000000040 -0.000000201 -0.000000333 33 1 0.000000295 -0.000000313 0.000000338 34 1 0.000000404 -0.000000459 0.000000408 35 1 -0.000000411 0.000000468 -0.000000580 36 1 -0.000000388 0.000000505 -0.000000467 37 1 -0.000000338 0.000000195 -0.000000922 38 1 -0.000000108 0.000000424 0.000000519 39 1 -0.000000410 0.000000898 0.000000446 40 1 0.000000060 0.000000143 0.000000611 41 1 -0.000000527 0.000001256 0.000000752 42 1 0.000000564 -0.000000364 0.000001154 43 1 0.000000453 -0.000001201 -0.000000851 44 1 0.000000141 0.000000526 0.000001707 45 1 0.000000285 -0.000001001 -0.000001118 46 1 -0.000000239 0.000000167 -0.000000483 47 1 0.000000173 -0.000000867 -0.000001260 48 1 -0.000000333 0.000000300 -0.000000616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001707 RMS 0.000000590 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 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= 1.55D-11 DEPred=-2.82D-11 R=-5.48D-01 Trust test=-5.48D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-2.36662389D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664430D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 -0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 -0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 -0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59495 0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65149 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 0.00000 0.00000 -0.00000 -0.00000 1.86151 A3 2.09060 0.00000 0.00000 -0.00000 -0.00000 2.09059 A4 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 -0.00000 0.00000 -0.00000 -0.00000 2.26832 A6 1.95702 -0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 -0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 -0.00000 0.00000 -0.00000 -0.00000 1.90030 A11 1.93689 0.00000 0.00000 0.00000 0.00000 1.93689 A12 1.92264 -0.00000 0.00000 -0.00000 -0.00000 1.92264 A13 1.90726 0.00000 0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 -0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.94453 -0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 -0.00000 0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 0.00000 0.00000 -0.00000 -0.00000 1.92505 A19 1.91038 -0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88470 0.00000 0.00000 0.00000 0.00000 1.88471 A21 1.91835 -0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A23 1.88349 0.00000 0.00000 0.00000 0.00000 1.88349 A24 1.89623 0.00000 0.00000 -0.00000 -0.00000 1.89623 A25 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90749 -0.00000 0.00000 -0.00000 -0.00000 1.90749 A27 2.14424 -0.00000 0.00000 -0.00000 -0.00000 2.14424 A28 2.10457 0.00000 0.00000 0.00000 0.00000 2.10457 A29 2.03435 0.00000 0.00000 -0.00000 -0.00000 2.03435 A30 1.91942 0.00000 0.00000 0.00000 0.00000 1.91942 A31 1.92874 0.00000 0.00000 -0.00000 -0.00000 1.92874 A32 1.92369 -0.00000 0.00000 -0.00000 -0.00000 1.92369 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A38 2.17768 -0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04553 0.00000 0.00000 0.00000 0.00000 2.04553 A41 2.15577 0.00000 0.00000 0.00000 0.00000 2.15578 A42 2.13192 -0.00000 0.00000 0.00000 0.00000 2.13192 A43 2.05488 0.00000 0.00000 0.00000 0.00000 2.05488 A44 2.09637 -0.00000 0.00000 -0.00000 -0.00000 2.09637 A45 2.00160 -0.00000 0.00000 -0.00000 -0.00000 2.00160 A46 2.07282 0.00000 0.00000 -0.00000 -0.00000 2.07282 A47 2.20865 -0.00000 0.00000 0.00000 0.00000 2.20865 A48 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 A49 2.11211 0.00000 0.00000 0.00000 0.00000 2.11211 A50 2.12194 -0.00000 0.00000 -0.00000 -0.00000 2.12194 A51 2.06741 -0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12322 0.00000 0.00000 -0.00000 -0.00000 2.12322 A53 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 1.92807 0.00000 0.00000 0.00000 0.00000 1.92807 A55 2.14073 -0.00000 0.00000 -0.00000 -0.00000 2.14072 A56 2.21437 0.00000 0.00000 0.00000 0.00000 2.21437 A57 1.92199 -0.00000 0.00000 0.00000 0.00000 1.92199 A58 2.11025 0.00000 0.00000 -0.00000 -0.00000 2.11025 A59 2.25088 -0.00000 0.00000 0.00000 0.00000 2.25088 A60 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08615 0.00000 0.00000 0.00000 0.00000 2.08615 A62 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A63 2.12607 -0.00000 0.00000 0.00000 0.00000 2.12607 A64 2.08080 0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.07631 0.00000 0.00000 -0.00000 -0.00000 2.07631 A66 2.00532 -0.00000 0.00000 -0.00000 -0.00000 2.00532 A67 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A68 2.15574 0.00000 0.00000 0.00000 0.00000 2.15574 A69 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09860 -0.00000 0.00000 0.00000 0.00000 2.09860 A71 2.07653 0.00000 0.00000 -0.00000 -0.00000 2.07653 A72 2.10719 -0.00000 0.00000 0.00000 0.00000 2.10719 A73 2.07171 -0.00000 0.00000 -0.00000 -0.00000 2.07171 A74 2.10427 0.00000 0.00000 0.00000 0.00000 2.10427 A75 2.09013 0.00000 0.00000 0.00000 0.00000 2.09013 A76 2.10304 0.00000 0.00000 0.00000 0.00000 2.10304 A77 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08999 A78 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A79 2.10278 -0.00000 0.00000 0.00000 0.00000 2.10278 A80 2.08972 0.00000 0.00000 -0.00000 -0.00000 2.08972 A81 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A82 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A83 2.09586 -0.00000 0.00000 0.00000 0.00000 2.09586 A84 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D1 0.00526 -0.00000 0.00000 -0.00001 -0.00001 0.00526 D2 -3.12107 -0.00000 0.00000 -0.00000 -0.00000 -3.12107 D3 -0.00478 0.00000 0.00000 0.00001 0.00001 -0.00477 D4 3.12494 0.00000 0.00000 0.00001 0.00001 3.12495 D5 -2.84355 0.00000 0.00000 -0.00000 -0.00000 -2.84355 D6 -0.75946 -0.00000 0.00000 -0.00000 -0.00000 -0.75946 D7 1.35325 -0.00000 0.00000 -0.00000 -0.00000 1.35325 D8 3.00372 0.00000 0.00000 -0.00001 -0.00001 3.00371 D9 0.01494 0.00000 0.00000 0.00000 0.00000 0.01494 D10 -1.01660 -0.00000 0.00000 -0.00000 -0.00000 -1.01661 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0.00000 -0.00688 D85 0.00364 -0.00000 0.00000 -0.00001 -0.00001 0.00364 D86 -3.12485 -0.00000 0.00000 -0.00001 -0.00001 -3.12486 D87 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D88 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D89 -2.95860 -0.00000 0.00000 -0.00004 -0.00004 -2.95865 D90 0.18580 -0.00000 0.00000 -0.00004 -0.00004 0.18576 D91 0.20001 -0.00000 0.00000 -0.00005 -0.00005 0.19996 D92 -2.93878 -0.00000 0.00000 -0.00005 -0.00005 -2.93883 D93 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D94 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D95 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D96 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00291 0.00000 0.00000 0.00000 0.00000 -0.00291 D99 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 D100 3.13945 -0.00000 0.00000 -0.00000 -0.00000 3.13945 D101 -3.12983 -0.00000 0.00000 -0.00000 -0.00000 -3.12983 D102 0.02596 -0.00000 0.00000 -0.00001 -0.00001 0.02595 D103 0.00896 0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11844 -0.00000 0.00000 -0.00001 -0.00001 -3.11844 D105 3.13140 0.00000 0.00000 0.00000 0.00000 3.13140 D106 -0.00692 0.00000 0.00000 0.00000 0.00000 -0.00692 D107 -0.00746 0.00000 0.00000 0.00000 0.00000 -0.00746 D108 3.13740 -0.00000 0.00000 0.00000 0.00000 3.13741 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13922 -0.00000 0.00000 -0.00000 -0.00000 -3.13922 D111 3.12324 0.00000 0.00000 0.00000 0.00000 3.12324 D112 -0.01164 0.00000 0.00000 0.00000 0.00000 -0.01164 D113 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13818 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D116 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D117 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D119 3.13304 0.00000 0.00000 0.00000 0.00000 3.13304 D120 -0.00560 0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 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 0.000025 0.000004 NO Predicted change in Energy=-1.419215D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748932 -1.664384 2.622766 2 9 0 -3.555854 -0.969136 1.768333 3 9 0 -6.961809 -0.892985 -1.449293 4 8 0 -0.770954 0.251607 -1.224659 5 7 0 -2.109169 1.983783 0.749157 6 7 0 1.548946 -1.080072 0.259547 7 7 0 -1.832927 2.689724 -0.368476 8 7 0 -3.694830 3.487523 0.625666 9 7 0 8.590541 0.979970 -1.725813 10 6 0 -1.492861 -0.226078 -0.115076 11 6 0 -0.877927 -1.596623 0.293737 12 6 0 -1.355132 0.789131 1.047535 13 6 0 -2.971501 -0.419444 -0.464914 14 6 0 -0.803463 -2.546270 -0.903105 15 6 0 0.481908 -1.425981 0.908975 16 6 0 -3.932427 -0.776908 0.480841 17 6 0 -3.422346 -0.231618 -1.772449 18 6 0 2.645812 -0.977204 1.082635 19 6 0 -5.275401 -0.941798 0.182402 20 6 0 -4.759809 -0.387364 -2.124198 21 6 0 -3.227296 2.461598 1.316822 22 6 0 2.399119 -1.256202 2.404360 23 6 0 -5.667102 -0.739843 -1.134736 24 6 0 3.931037 -0.573823 0.499591 25 6 0 -2.812060 3.580255 -0.395594 26 6 0 5.129826 -0.655433 1.223768 27 6 0 3.964136 -0.089772 -0.816959 28 6 0 6.329466 -0.255641 0.656741 29 6 0 5.159001 0.311240 -1.394580 30 6 0 6.349588 0.232033 -0.658460 31 6 0 7.584890 0.644201 -1.247518 32 1 0 -1.542630 -2.019849 1.054477 33 1 0 -0.300454 1.052198 1.158496 34 1 0 -1.726035 0.385122 1.988286 35 1 0 -0.126059 -2.143081 -1.657145 36 1 0 -1.792341 -2.676693 -1.350663 37 1 0 -0.432886 -3.524745 -0.586527 38 1 0 -0.969630 1.204775 -1.298555 39 1 0 -2.689631 0.037805 -2.525142 40 1 0 -5.988798 -1.215305 0.951084 41 1 0 -5.101274 -0.239673 -3.142959 42 1 0 -3.649770 2.040186 2.217970 43 1 0 3.081132 -1.233109 3.242841 44 1 0 -2.880776 4.322627 -1.178453 45 1 0 5.131356 -1.046948 2.236305 46 1 0 3.035161 -0.032174 -1.374403 47 1 0 7.254496 -0.322811 1.220386 48 1 0 5.179400 0.688011 -2.412267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443490 0.000000 3 F 8.753985 4.686091 0.000000 4 O 4.558920 4.266600 6.299781 0.000000 5 N 4.998827 3.442578 6.054510 2.947406 0.000000 6 N 2.562469 5.324258 8.682632 3.059113 4.796741 7 N 5.879777 4.574023 6.348969 2.793788 1.350469 8 N 7.090668 4.602913 5.845293 4.737500 2.188791 9 N 9.348453 12.788392 15.667163 9.403151 11.028005 10 C 3.819704 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120812 6.367644 2.394352 3.813485 12 C 3.595576 2.907616 6.363843 2.406878 1.443882 13 C 4.992521 2.372978 4.137125 2.422793 2.827205 14 C 3.952141 4.147239 6.399758 2.816482 4.995620 15 C 1.750776 4.153399 7.826522 2.989374 4.285523 16 C 5.224038 1.355136 3.593890 3.736507 3.319289 17 C 6.226579 3.619239 3.615195 2.750174 3.604294 18 C 2.538183 6.239463 9.936002 4.302077 5.611460 19 C 6.539885 2.339395 2.347080 4.867657 4.348018 20 C 7.383134 4.115794 2.357955 4.138649 4.572133 21 C 5.877041 3.475881 5.731597 4.168550 1.341924 22 C 1.713894 5.995718 10.129637 5.049022 5.793259 23 C 7.492602 3.596909 1.341143 4.996331 4.860666 24 C 3.977812 7.603914 11.070416 5.075736 6.564124 25 C 7.021210 5.092422 6.191977 3.991661 2.086440 26 C 4.708228 8.708386 12.385852 6.452652 7.719699 27 C 4.964740 8.000454 10.973663 4.764855 6.605860 28 C 6.082119 9.973176 13.472178 7.362943 8.731215 29 C 6.284176 9.359063 12.180607 5.932689 7.760109 30 C 6.762410 10.268881 13.382241 7.143044 8.752176 31 C 8.187734 11.653943 14.629084 8.365093 9.987791 32 H 2.799490 2.380474 6.075046 3.308996 4.055028 33 H 3.259619 3.880118 7.413363 2.557683 2.075297 34 H 3.275439 2.287057 6.392483 3.354552 2.058628 35 H 4.394587 4.987538 6.952225 2.517432 5.172429 36 H 4.824000 3.969113 5.469437 3.103876 5.121489 37 H 3.893225 4.672197 7.092064 3.844781 5.910825 38 H 5.153861 4.562921 6.350554 0.976454 2.469520 39 H 6.420445 4.494240 4.502813 2.327722 3.852895 40 H 6.956522 2.578316 2.610068 5.840512 5.032540 41 H 8.336564 5.200119 2.599406 4.761607 5.389343 42 H 5.765091 3.044177 5.746469 4.830972 2.129329 43 H 2.451459 6.803928 11.090197 6.082886 6.595913 44 H 7.966702 6.094426 6.628031 4.585487 3.127499 45 H 4.442547 8.700153 12.643259 6.964322 7.988876 46 H 4.885521 7.361804 10.034242 3.819616 5.919267 47 H 6.788877 10.843507 14.476036 8.409283 9.655084 48 H 7.107346 9.824877 12.281524 6.083385 8.049650 6 7 8 9 10 6 N 0.000000 7 N 5.103218 0.000000 8 N 6.963774 2.256432 0.000000 9 N 7.600623 10.649615 12.757257 0.000000 10 C 3.181547 2.946482 4.380433 10.282218 0.000000 11 C 2.481473 4.441095 5.821826 10.018447 1.556813 12 C 3.542388 2.417774 3.596315 10.326871 1.549607 13 C 4.625550 3.312489 4.120311 11.714479 1.531716 14 C 3.005882 5.362953 6.863221 10.067696 2.545497 15 C 1.296140 4.891766 6.455070 8.858929 2.527481 16 C 5.494209 4.140867 4.273499 12.836692 2.570995 17 C 5.437152 3.609935 4.433646 12.073921 2.543586 18 C 1.375198 5.967510 7.768291 6.859862 4.373478 19 C 6.826184 5.034089 4.723724 14.127945 3.861135 20 C 6.779563 4.595396 4.869361 13.426099 3.838689 21 C 6.039350 2.199213 1.322424 12.292848 3.504597 22 C 2.313879 6.416320 7.924827 7.771260 4.749339 23 C 7.357386 5.200960 4.985929 14.373152 4.327580 24 C 2.447094 6.680386 8.640849 5.392371 5.469681 25 C 6.416091 1.323813 1.353091 11.770737 4.038210 26 C 3.732658 7.887030 9.767106 4.832300 6.770290 27 C 2.823597 6.444585 8.575428 4.834664 5.503639 28 C 4.867321 8.737900 10.700409 3.509382 7.860367 29 C 4.207657 7.456348 9.620836 3.511749 6.795080 30 C 5.060684 8.548561 10.636613 2.592396 7.874588 31 C 6.455771 9.677404 11.782418 1.163117 9.189416 32 H 3.327603 4.928402 5.928490 10.927492 2.141949 33 H 2.962256 2.713228 4.211473 9.347419 2.162824 34 H 3.982566 3.298021 3.918900 10.980897 2.202740 35 H 2.758503 5.284891 7.046351 9.259442 2.814432 36 H 4.038091 5.455710 6.747066 11.014361 2.760775 37 H 3.258823 6.373954 7.828256 10.149515 3.496716 38 H 3.740512 1.953305 4.042311 9.572353 1.929180 39 H 5.193234 3.523893 4.778971 11.347637 2.703759 40 H 7.570608 5.853354 5.242592 14.984730 4.725327 41 H 7.517230 5.192419 5.483850 13.818886 4.710510 42 H 6.371662 3.226844 2.152265 12.903592 3.902731 43 H 3.357240 7.251083 8.663003 7.742017 5.762910 44 H 7.132982 2.102480 2.148239 11.960939 4.873171 45 H 4.091739 8.321589 10.052718 5.636731 7.076940 46 H 2.444732 5.667354 7.853746 5.657753 4.703880 47 H 5.835234 9.704695 11.608621 3.487455 8.849241 48 H 4.841994 7.573418 9.788681 3.491753 7.115597 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068515 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851801 4.482293 17 C 3.550554 3.642474 1.395775 3.601655 4.884643 18 C 3.663710 4.373639 5.853221 4.278157 2.216762 19 C 4.447356 4.371852 2.449455 4.873489 5.823140 20 C 4.730510 4.799568 2.439733 4.669541 6.144466 21 C 4.799521 2.524810 3.397120 5.990141 5.388674 22 C 3.912754 4.485394 6.146255 4.781227 2.437354 23 C 5.070583 5.068842 2.795994 5.193440 6.515970 24 C 4.920836 5.486480 6.971308 5.317292 3.576347 25 C 5.569211 3.463471 4.003476 6.467328 6.133068 26 C 6.151738 6.646239 8.278818 6.580484 4.721861 27 C 5.191321 5.704684 6.952387 5.363935 4.109770 28 C 7.340062 7.765134 9.369787 7.652370 5.968856 29 C 6.552469 6.973251 8.216035 6.630074 5.495407 30 C 7.515825 7.910972 9.345832 7.677562 6.295675 31 C 8.889096 9.231048 10.638665 8.981213 7.706391 32 H 1.095297 2.815239 2.628976 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610693 34 H 2.741914 1.088946 2.866479 4.219519 3.052870 35 H 2.160986 4.174180 3.533960 1.090877 2.732916 36 H 2.169506 4.237268 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709342 3.775491 3.728409 39 H 3.728231 3.887081 2.129099 3.586932 4.898417 40 H 5.167061 5.049548 3.426738 5.665438 6.474272 41 H 5.611493 5.714216 3.426394 5.367357 6.999816 42 H 4.961065 2.863638 3.702391 6.235235 5.549643 43 H 4.950101 5.346892 7.144499 5.831238 3.498584 44 H 6.419990 4.446145 4.796312 7.181420 6.979362 45 H 6.339337 6.845355 8.564265 6.879385 4.850035 46 H 4.532378 5.080846 6.087457 4.612790 3.698055 47 H 8.283572 8.682855 10.364390 8.624598 6.868908 48 H 7.016639 7.394631 8.453155 6.966548 6.129114 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608744 6.747587 0.000000 19 C 1.385581 2.785608 7.972283 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418186 4.103054 6.809816 4.130950 4.722902 22 C 6.634616 7.237745 1.373191 7.995887 8.515454 23 C 2.370772 2.388284 8.606835 1.388909 1.387969 24 C 7.866109 7.703993 1.467808 9.219248 9.080189 25 C 4.583474 4.098604 7.262503 5.181804 4.745924 26 C 9.093466 9.071746 2.508741 10.461128 10.444406 27 C 8.031946 7.449376 2.476685 9.332402 8.826361 28 C 10.276629 10.049844 3.777743 11.634808 11.433415 29 C 9.346408 8.606799 3.756700 10.627028 9.970114 30 C 10.394028 9.846148 4.267508 11.714321 11.222778 31 C 11.732662 11.054494 5.696759 13.036378 12.418707 32 H 2.754104 3.837005 4.316358 3.981996 4.808245 33 H 4.122629 4.470439 3.578367 5.447832 5.721386 34 H 2.913909 4.171446 4.667888 4.197610 5.168466 35 H 4.574479 3.812151 4.068037 5.598459 4.977180 36 H 3.397581 2.968705 5.339138 4.182327 3.826911 37 H 4.575661 4.603039 4.330640 5.541915 5.561462 38 H 3.983904 2.881600 4.847939 5.033953 4.193095 39 H 3.353242 1.084438 6.520218 3.869964 2.151083 40 H 2.154526 3.869360 8.638894 1.083796 3.413687 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321675 4.597418 7.073045 3.959601 5.097019 43 H 7.551608 8.273533 2.218442 8.904089 9.539431 44 H 5.464841 4.624638 7.983977 5.941408 5.158412 45 H 9.236165 9.481597 2.741122 10.608024 10.829782 46 H 7.248714 6.472837 2.661148 8.503911 7.838999 47 H 11.220534 11.088748 4.656949 12.588045 12.471324 48 H 9.671684 8.674394 4.626700 10.894561 10.001364 21 22 23 24 25 21 C 0.000000 22 C 6.830910 0.000000 23 C 4.712962 8.823590 0.000000 24 C 7.818145 2.537825 9.737703 0.000000 25 C 2.087147 7.641167 5.230759 7.970387 0.000000 26 C 8.919980 3.035041 11.051847 1.402920 9.145323 27 C 7.923334 3.766527 9.658381 1.403105 7.717738 28 C 9.957449 4.416210 12.139253 2.424540 9.969403 29 C 9.072250 4.950329 10.880110 2.424689 8.673075 30 C 10.029428 5.215545 12.065331 2.799978 9.757842 31 C 11.259758 6.621175 13.324548 4.229257 10.837100 32 H 4.794820 4.235886 4.841729 5.688578 5.922442 33 H 3.252365 3.764118 6.105016 4.580788 3.887728 34 H 2.648849 4.459143 5.152748 5.927753 4.131732 35 H 6.298034 4.864041 5.739787 4.855318 6.446913 36 H 5.964613 5.803993 4.337255 6.372014 6.411035 37 H 6.875156 4.702334 5.954262 5.378794 7.495195 38 H 3.676528 5.578212 5.086710 5.514824 3.138915 39 H 4.574335 7.202070 3.376877 7.304543 4.135083 40 H 4.612946 8.512981 2.163376 9.950803 5.907842 41 H 5.540605 9.384134 2.145529 9.744869 5.232625 42 H 1.080804 6.891297 4.799877 8.200884 3.147107 43 H 7.560203 1.081076 9.794799 2.946594 8.434239 44 H 3.132077 8.475681 5.778765 8.555224 1.081067 45 H 9.111664 2.745387 11.316578 2.163513 9.562204 46 H 7.258097 4.022666 8.734278 2.146586 6.942456 47 H 10.845746 5.084063 13.141089 3.409975 10.916998 48 H 9.366123 5.891504 11.014421 3.410214 8.734728 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812632 6.127964 8.077160 7.506245 8.384047 33 H 5.692821 4.836657 6.776285 6.072303 6.942411 34 H 6.976394 6.361837 8.189913 7.671568 8.499670 35 H 6.175522 4.653137 7.112685 5.833051 6.969400 36 H 7.656995 6.333564 8.709472 7.566427 8.673571 37 H 6.515664 5.584438 7.613288 6.829124 7.753742 38 H 6.857540 5.123460 7.696284 6.194170 7.411269 39 H 8.699357 6.870720 9.568417 7.934353 9.231994 40 H 11.136050 10.171219 12.359094 11.493733 12.526819 41 H 11.131781 9.360257 12.045737 10.422743 11.726784 42 H 9.237754 8.468712 10.358253 9.676477 10.560797 43 H 2.933856 4.309163 4.265563 5.311141 5.296187 44 H 9.732496 8.151857 10.447824 8.987544 10.109549 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395079 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254333 3.315312 0.000000 34 H 9.860571 2.586411 1.779276 0.000000 35 H 8.209474 3.061822 4.262400 4.716025 0.000000 36 H 9.948439 2.505693 4.735634 4.530748 1.776280 37 H 9.061002 2.487798 4.900107 4.856846 1.774644 38 H 8.573019 4.032777 2.551112 3.470922 3.471072 39 H 10.371394 4.285233 4.506256 4.628193 3.475858 40 H 13.875756 4.519557 6.127140 4.669936 6.483467 41 H 12.857397 5.783722 6.574140 6.173514 5.530224 42 H 11.839593 4.719919 3.649181 2.548087 6.703191 43 H 6.631097 5.175623 4.582821 5.225078 5.926549 44 H 11.093500 6.855918 4.776515 5.183204 7.044359 45 H 4.584412 6.847288 5.922217 7.009718 6.633315 46 H 4.601480 5.550359 4.326404 5.843869 3.811716 47 H 2.671109 8.960853 7.679307 9.041061 8.128109 48 H 2.673002 8.033462 6.550709 8.194000 6.060791 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812842 0.000000 39 H 3.090797 4.641432 2.413450 0.000000 40 H 5.004393 6.210147 6.009136 4.953679 0.000000 41 H 4.483350 6.254670 4.749604 2.504938 4.301250 42 H 6.199526 7.012988 4.499667 5.237222 4.204078 43 H 6.850909 5.680139 6.555626 8.257515 9.355004 44 H 7.085536 8.241589 3.658948 4.495532 6.698016 45 H 7.966178 6.713319 7.401860 9.220407 11.195444 46 H 5.504436 4.984591 4.192153 5.839721 9.393590 47 H 9.695170 8.521335 8.735836 10.632247 13.276065 48 H 7.813668 7.251097 6.270404 7.896655 11.817927 41 42 43 44 45 41 H 0.000000 42 H 6.003680 0.000000 43 H 10.426751 7.554460 0.000000 44 H 5.440999 4.163721 9.271374 0.000000 45 H 11.588567 9.308002 2.291547 10.231675 0.000000 46 H 8.329011 7.866900 4.771090 7.348537 4.296628 47 H 13.103844 11.201872 4.726091 11.404309 2.462557 48 H 10.348273 10.060900 6.330377 8.927439 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488693 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864665 0.0631279 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3649802300 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3106362949 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2418. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3617 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2773 1528. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000316 -0.000001142 -0.000000544 2 9 0.000000235 -0.000000299 0.000000495 3 9 -0.000000318 0.000000897 0.000000874 4 8 -0.000000250 0.000000345 0.000000151 5 7 0.000000250 -0.000000118 0.000000677 6 7 0.000000006 -0.000000385 -0.000000390 7 7 0.000000137 0.000000301 0.000001175 8 7 0.000000403 0.000000339 0.000001508 9 7 -0.000000300 -0.000000165 -0.000001043 10 6 -0.000000044 0.000000185 0.000000382 11 6 0.000000059 -0.000000007 -0.000000391 12 6 0.000000348 -0.000000201 0.000000351 13 6 0.000000086 0.000000401 0.000000224 14 6 -0.000000342 0.000000287 -0.000000546 15 6 0.000000120 -0.000000009 -0.000000549 16 6 0.000000083 0.000000109 0.000000492 17 6 -0.000000398 0.000000767 0.000000358 18 6 0.000000115 -0.000000619 -0.000000760 19 6 -0.000000349 0.000000308 0.000000390 20 6 -0.000000447 0.000000899 0.000000745 21 6 0.000000503 -0.000000199 0.000001282 22 6 0.000000257 -0.000000633 -0.000000765 23 6 0.000000041 0.000000765 0.000000730 24 6 -0.000000036 -0.000000480 -0.000000844 25 6 0.000000188 0.000000048 0.000001553 26 6 0.000000227 -0.000000703 -0.000001030 27 6 -0.000000143 -0.000000038 -0.000000643 28 6 0.000000046 -0.000000675 -0.000001113 29 6 -0.000000215 0.000000011 -0.000000668 30 6 -0.000000121 -0.000000292 -0.000000916 31 6 0.000000014 -0.000000121 -0.000001119 32 1 0.000000023 -0.000000256 -0.000000257 33 1 0.000000228 -0.000000296 0.000000380 34 1 0.000000289 -0.000000499 0.000000432 35 1 -0.000000396 0.000000485 -0.000000575 36 1 -0.000000412 0.000000499 -0.000000463 37 1 -0.000000330 0.000000174 -0.000000958 38 1 -0.000000112 0.000000477 0.000000516 39 1 -0.000000370 0.000000914 0.000000501 40 1 0.000000128 0.000000129 0.000000699 41 1 -0.000000482 0.000001250 0.000000825 42 1 0.000000402 -0.000000424 0.000001301 43 1 0.000000483 -0.000001107 -0.000000822 44 1 0.000000096 0.000000523 0.000001775 45 1 0.000000310 -0.000001065 -0.000001073 46 1 -0.000000177 0.000000188 -0.000000489 47 1 0.000000198 -0.000000910 -0.000001227 48 1 -0.000000346 0.000000342 -0.000000633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001775 RMS 0.000000595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000054 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= 4.09D-12 DEPred=-1.42D-11 R=-2.88D-01 Trust test=-2.88D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-4.65305601D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664416D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 -0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 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 0.000182 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.798695D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748935 -1.664386 2.622773 2 9 0 -3.555856 -0.969139 1.768336 3 9 0 -6.961810 -0.892989 -1.449293 4 8 0 -0.770954 0.251592 -1.224661 5 7 0 -2.109166 1.983783 0.749142 6 7 0 1.548945 -1.080077 0.259551 7 7 0 -1.832918 2.689716 -0.368495 8 7 0 -3.694809 3.487543 0.625648 9 7 0 8.590531 0.979994 -1.725809 10 6 0 -1.492862 -0.226085 -0.115074 11 6 0 -0.877928 -1.596628 0.293746 12 6 0 -1.355134 0.789131 1.047530 13 6 0 -2.971501 -0.419452 -0.464913 14 6 0 -0.803466 -2.546282 -0.903091 15 6 0 0.481908 -1.425983 0.908982 16 6 0 -3.932429 -0.776913 0.480843 17 6 0 -3.422346 -0.231627 -1.772448 18 6 0 2.645811 -0.977206 1.082637 19 6 0 -5.275403 -0.941802 0.182404 20 6 0 -4.759809 -0.387372 -2.124197 21 6 0 -3.227285 2.461616 1.316809 22 6 0 2.399120 -1.256197 2.404364 23 6 0 -5.667103 -0.739848 -1.134734 24 6 0 3.931035 -0.573823 0.499592 25 6 0 -2.812041 3.580257 -0.395616 26 6 0 5.129831 -0.655480 1.223750 27 6 0 3.964124 -0.089723 -0.816940 28 6 0 6.329470 -0.255682 0.656724 29 6 0 5.158987 0.311296 -1.394560 30 6 0 6.349582 0.232044 -0.658458 31 6 0 7.584882 0.644220 -1.247515 32 1 0 -1.542630 -2.019850 1.054489 33 1 0 -0.300457 1.052195 1.158496 34 1 0 -1.726045 0.385128 1.988280 35 1 0 -0.126064 -2.143097 -1.657134 36 1 0 -1.792346 -2.676707 -1.350646 37 1 0 -0.432889 -3.524756 -0.586508 38 1 0 -0.969627 1.204761 -1.298561 39 1 0 -2.689630 0.037795 -2.525141 40 1 0 -5.988800 -1.215307 0.951087 41 1 0 -5.101273 -0.239681 -3.142959 42 1 0 -3.649762 2.040215 2.217960 43 1 0 3.081135 -1.233093 3.242844 44 1 0 -2.880752 4.322626 -1.178479 45 1 0 5.131368 -1.047039 2.236271 46 1 0 3.035143 -0.032091 -1.374371 47 1 0 7.254506 -0.322888 1.220354 48 1 0 5.179379 0.688108 -2.412232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443496 0.000000 3 F 8.753991 4.686091 0.000000 4 O 4.558924 4.266602 6.299779 0.000000 5 N 4.998838 3.442589 6.054509 2.947404 0.000000 6 N 2.562469 5.324259 8.682632 3.059111 4.796740 7 N 5.879784 4.574034 6.348971 2.793785 1.350469 8 N 7.090680 4.602940 5.845317 4.737504 2.188791 9 N 9.348451 12.788389 15.667158 9.403145 11.027987 10 C 3.819708 2.890555 5.668712 1.407305 2.451574 11 C 2.841767 3.120810 6.367646 2.394352 3.813487 12 C 3.595586 2.907620 6.363840 2.406879 1.443882 13 C 4.992526 2.372979 4.137125 2.422792 2.827205 14 C 3.952139 4.147234 6.399759 2.816481 4.995620 15 C 1.750776 4.153400 7.826524 2.989374 4.285524 16 C 5.224044 1.355136 3.593891 3.736507 3.319294 17 C 6.226584 3.619240 3.615195 2.750173 3.604289 18 C 2.538183 6.239465 9.936002 4.302076 5.611460 19 C 6.539891 2.339395 2.347080 4.867656 4.348022 20 C 7.383140 4.115795 2.357955 4.138647 4.572128 21 C 5.877054 3.475905 5.731611 4.168553 1.341924 22 C 1.713894 5.995722 10.129640 5.049022 5.793262 23 C 7.492608 3.596909 1.341144 4.996329 4.860665 24 C 3.977812 7.603915 11.070415 5.075733 6.564119 25 C 7.021219 5.092441 6.191991 3.991662 2.086440 26 C 4.708228 8.708394 12.385853 6.452656 7.719718 27 C 4.964739 8.000445 10.973657 4.764840 6.605823 28 C 6.082118 9.973182 13.472178 7.362945 8.731227 29 C 6.284174 9.359055 12.180600 5.932675 7.760072 30 C 6.762409 10.268879 13.382238 7.143039 8.752163 31 C 8.187732 11.653941 14.629080 8.365087 9.987775 32 H 2.799489 2.380472 6.075051 3.308997 4.055031 33 H 3.259624 3.880119 7.413361 2.557688 2.075297 34 H 3.275457 2.287055 6.392474 3.354552 2.058627 35 H 4.394586 4.987534 6.952222 2.517430 5.172427 36 H 4.823998 3.969106 5.469437 3.103876 5.121489 37 H 3.893220 4.672193 7.092066 3.844780 5.910826 38 H 5.153865 4.562925 6.350554 0.976455 2.469517 39 H 6.420449 4.494241 4.502813 2.327719 3.852886 40 H 6.956527 2.578315 2.610069 5.840512 5.032546 41 H 8.336569 5.200119 2.599406 4.761605 5.389336 42 H 5.765109 3.044206 5.746484 4.830977 2.129330 43 H 2.451460 6.803932 11.090201 6.082884 6.595913 44 H 7.966709 6.094445 6.628047 4.585487 3.127499 45 H 4.442547 8.700167 12.643262 6.964331 7.988916 46 H 4.885519 7.361789 10.034233 3.819590 5.919204 47 H 6.788877 10.843517 14.476038 8.409289 9.655109 48 H 7.107344 9.824864 12.281514 6.083365 8.049593 6 7 8 9 10 6 N 0.000000 7 N 5.103213 0.000000 8 N 6.963773 2.256432 0.000000 9 N 7.600624 10.649589 12.757223 0.000000 10 C 3.181546 2.946482 4.380442 10.282213 0.000000 11 C 2.481472 4.441095 5.821836 10.018448 1.556813 12 C 3.542390 2.417774 3.596316 10.326863 1.549606 13 C 4.625550 3.312490 4.120328 11.714474 1.531715 14 C 3.005883 5.362951 6.863231 10.067704 2.545496 15 C 1.296140 4.891763 6.455073 8.858929 2.527482 16 C 5.494209 4.140874 4.273525 12.836688 2.570995 17 C 5.437152 3.609932 4.433658 12.073915 2.543586 18 C 1.375197 5.967506 7.768287 6.859861 4.373478 19 C 6.826185 5.034095 4.723752 14.127941 3.861135 20 C 6.779563 4.595394 4.869377 13.426093 3.838689 21 C 6.039351 2.199213 1.322424 12.292824 3.504604 22 C 2.313879 6.416317 7.924826 7.771258 4.749340 23 C 7.357386 5.200962 4.985953 14.373147 4.327580 24 C 2.447093 6.680376 8.640838 5.392371 5.469680 25 C 6.416086 1.323813 1.353091 11.770703 4.038215 26 C 3.732655 7.887044 9.767120 4.832300 6.770295 27 C 2.823602 6.444539 8.575380 4.834664 5.503627 28 C 4.867319 8.737907 10.700414 3.509382 7.860370 29 C 4.207660 7.456301 9.620784 3.511749 6.795068 30 C 5.060684 8.548540 10.636587 2.592397 7.874584 31 C 6.455771 9.677381 11.782387 1.163116 9.189412 32 H 3.327602 4.928404 5.928503 10.927492 2.141950 33 H 2.962259 2.713230 4.211468 9.347411 2.162825 34 H 3.982573 3.298021 3.918900 10.980896 2.202738 35 H 2.758504 5.284886 7.046356 9.259451 2.814431 36 H 4.038091 5.455709 6.747079 11.014369 2.760775 37 H 3.258824 6.373953 7.828268 10.149526 3.496716 38 H 3.740509 1.953301 4.042312 9.572339 1.929180 39 H 5.193233 3.523884 4.778976 11.347630 2.703758 40 H 7.570608 5.853363 5.242623 14.984726 4.725327 41 H 7.517230 5.192414 5.483862 13.818880 4.710510 42 H 6.371667 3.226844 2.152265 12.903571 3.902740 43 H 3.357239 7.251077 8.662998 7.742010 5.762910 44 H 7.132976 2.102480 2.148238 11.960898 4.873175 45 H 4.091732 8.321624 10.052758 5.636732 7.076950 46 H 2.444742 5.667278 7.853671 5.657752 4.703859 47 H 5.835230 9.704716 11.608642 3.487456 8.849248 48 H 4.841999 7.573348 9.788603 3.491753 7.115580 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522062 0.000000 14 C 1.529642 3.903106 3.068515 0.000000 15 C 1.502261 2.881084 3.850549 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851798 4.482294 17 C 3.550557 3.642470 1.395775 3.601658 4.884645 18 C 3.663709 4.373642 5.853221 4.278157 2.216762 19 C 4.447357 4.371851 2.449456 4.873487 5.823142 20 C 4.730513 4.799565 2.439733 4.669544 6.144468 21 C 4.799530 2.524811 3.397132 5.990150 5.388679 22 C 3.912754 4.485397 6.146257 4.781228 2.437355 23 C 5.070584 5.068839 2.795994 5.193440 6.515972 24 C 4.920836 5.486480 6.971306 5.317294 3.576346 25 C 5.569215 3.463472 4.003486 6.467332 6.133068 26 C 6.151734 6.646257 8.278821 6.580472 4.721858 27 C 5.191325 5.704659 6.952377 5.363956 4.109772 28 C 7.340059 7.765146 9.369789 7.652362 5.968854 29 C 6.552472 6.973227 8.216025 6.630094 5.495408 30 C 7.515826 7.910967 9.345828 7.677568 6.295675 31 C 8.889096 9.231041 10.638660 8.981220 7.706391 32 H 1.095297 2.815240 2.628979 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177583 2.610693 34 H 2.741916 1.088946 2.866473 4.219519 3.052878 35 H 2.160986 4.174180 3.533958 1.090877 2.732916 36 H 2.169506 4.237267 2.696318 1.093251 3.441287 37 H 2.165775 4.704278 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709343 3.775491 3.728407 39 H 3.728234 3.887076 2.129099 3.586937 4.898418 40 H 5.167060 5.049547 3.426738 5.665435 6.474273 41 H 5.611497 5.714211 3.426394 5.367361 6.999818 42 H 4.961077 2.863640 3.702405 6.235247 5.549652 43 H 4.950102 5.346894 7.144500 5.831240 3.498585 44 H 6.419994 4.446146 4.796323 7.181424 6.979361 45 H 6.339329 6.845388 8.564272 6.879359 4.850029 46 H 4.532385 5.080802 6.087441 4.612828 3.698060 47 H 8.283568 8.682878 10.364395 8.624582 6.868905 48 H 7.016644 7.394594 8.453140 6.966579 6.129117 16 17 18 19 20 16 C 0.000000 17 C 2.373783 0.000000 18 C 6.608745 6.747587 0.000000 19 C 1.385581 2.785609 7.972284 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418206 4.103061 6.809816 4.130970 4.722910 22 C 6.634618 7.237746 1.373191 7.995890 8.515456 23 C 2.370772 2.388284 8.606835 1.388908 1.387969 24 C 7.866108 7.703991 1.467808 9.219247 9.080187 25 C 4.583490 4.098609 7.262497 5.181822 4.745932 26 C 9.093471 9.071747 2.508740 10.461132 10.444406 27 C 8.031937 7.449367 2.476685 9.332395 8.826354 28 C 10.276632 10.049844 3.777743 11.634810 11.433414 29 C 9.346399 8.606790 3.756700 10.627021 9.970106 30 C 10.394025 9.846144 4.267507 11.714318 11.222773 31 C 11.732659 11.054489 5.696758 13.036375 12.418701 32 H 2.754106 3.837010 4.316357 3.981999 4.808250 33 H 4.122629 4.470439 3.578368 5.447832 5.721385 34 H 2.913903 4.171439 4.667898 4.197603 5.168457 35 H 4.574475 3.812151 4.068038 5.598456 4.977180 36 H 3.397576 2.968709 5.339139 4.182323 3.826915 37 H 4.575659 4.603043 4.330640 5.541915 5.561466 38 H 3.983906 2.881599 4.847936 5.033955 4.193095 39 H 3.353242 1.084438 6.520216 3.869965 2.151084 40 H 2.154525 3.869361 8.638894 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321698 4.597427 7.073049 3.959623 5.097029 43 H 7.551610 8.273533 2.218441 8.904093 9.539432 44 H 5.464857 4.624645 7.983969 5.941427 5.158422 45 H 9.236174 9.481601 2.741121 10.608032 10.829784 46 H 7.248699 6.472824 2.661148 8.503899 7.838988 47 H 11.220540 11.088750 4.656949 12.588051 12.471325 48 H 9.671670 8.674382 4.626699 10.894549 10.001353 21 22 23 24 25 21 C 0.000000 22 C 6.830911 0.000000 23 C 4.712976 8.823593 0.000000 24 C 7.818138 2.537824 9.737702 0.000000 25 C 2.087147 7.641163 5.230773 7.970374 0.000000 26 C 8.919997 3.035044 11.051848 1.402920 9.145335 27 C 7.923294 3.766523 9.658374 1.403105 7.717687 28 C 9.957459 4.416211 12.139254 2.424540 9.969407 29 C 9.072208 4.950325 10.880102 2.424688 8.673021 30 C 10.029410 5.215543 12.065328 2.799977 9.757815 31 C 11.259736 6.621172 13.324543 4.229257 10.837069 32 H 4.794832 4.235886 4.841733 5.688578 5.922450 33 H 3.252361 3.764117 6.105015 4.580788 3.887726 34 H 2.648849 4.459155 5.152739 5.927760 4.131731 35 H 6.298039 4.864042 5.739784 4.855320 6.446913 36 H 5.964623 5.803993 4.337255 6.372016 6.411042 37 H 6.875166 4.702335 5.954264 5.378796 7.495200 38 H 3.676529 5.578210 5.086711 5.514817 3.138914 39 H 4.574337 7.202070 3.376877 7.304539 4.135082 40 H 4.612968 8.512984 2.163377 9.950802 5.907862 41 H 5.540611 9.384136 2.145529 9.744866 5.232629 42 H 1.080805 6.891303 4.799893 8.200882 3.147107 43 H 7.560202 1.081076 9.794802 2.946591 8.434231 44 H 3.132076 8.475675 5.778781 8.555207 1.081067 45 H 9.111705 2.745393 11.316582 2.163512 9.562241 46 H 7.258032 4.022660 8.734267 2.146587 6.942376 47 H 10.845770 5.084065 13.141091 3.409975 10.917018 48 H 9.366060 5.891498 11.014409 3.410213 8.734647 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812628 6.127967 8.077157 7.506248 8.384047 33 H 5.692842 4.836629 6.776300 6.072277 6.942405 34 H 6.976418 6.361821 8.189933 7.671553 8.499672 35 H 6.175510 4.653161 7.112678 5.833074 6.969407 36 H 7.656984 6.333583 8.709465 7.566447 8.673577 37 H 6.515645 5.584467 7.613275 6.829152 7.753750 38 H 6.857546 5.123431 7.696288 6.194142 7.411257 39 H 8.699356 6.870710 9.568415 7.934344 9.231988 40 H 11.136054 10.171212 12.359097 11.493725 12.526816 41 H 11.131781 9.360250 12.045735 10.422736 11.726780 42 H 9.237775 8.468678 10.358265 9.676441 10.560783 43 H 2.933860 4.309154 4.265563 5.311132 5.296181 44 H 9.732507 8.151801 10.447825 8.987483 10.109518 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254326 3.315309 0.000000 34 H 9.860571 2.586411 1.779276 0.000000 35 H 8.209482 3.061821 4.262402 4.716026 0.000000 36 H 9.948446 2.505692 4.735635 4.530745 1.776280 37 H 9.061012 2.487798 4.900108 4.856848 1.774644 38 H 8.573006 4.032778 2.551116 3.470922 3.471070 39 H 10.371388 4.285238 4.506255 4.628186 3.475860 40 H 13.875753 4.519558 6.127138 4.669929 6.483462 41 H 12.857392 5.783728 6.574138 6.173505 5.530224 42 H 11.839575 4.719935 3.649176 2.548088 6.703200 43 H 6.631091 5.175624 4.582817 5.225088 5.926551 44 H 11.093463 6.855926 4.776514 5.183204 7.044359 45 H 4.584413 6.847279 5.922256 7.009759 6.633290 46 H 4.601479 5.550366 4.326352 5.843835 3.811762 47 H 2.671110 8.960848 7.679333 9.041090 8.128094 48 H 2.673002 8.033467 6.550669 8.193973 6.060826 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968044 4.812841 0.000000 39 H 3.090805 4.641438 2.413446 0.000000 40 H 5.004387 6.210145 6.009138 4.953679 0.000000 41 H 4.483356 6.254676 4.749602 2.504938 4.301251 42 H 6.199539 7.013003 4.499669 5.237226 4.204103 43 H 6.850911 5.680142 6.555621 8.257514 9.355008 44 H 7.085544 8.241593 3.658948 4.495531 6.698038 45 H 7.966154 6.713279 7.401877 9.220408 11.195452 46 H 5.504471 4.984644 4.192104 5.839708 9.393577 47 H 9.695155 8.521311 8.735847 10.632247 13.276071 48 H 7.813698 7.251140 6.270364 7.896642 11.817915 41 42 43 44 45 41 H 0.000000 42 H 6.003687 0.000000 43 H 10.426751 7.554462 0.000000 44 H 5.441006 4.163721 9.271365 0.000000 45 H 11.588567 9.308046 2.291564 10.231710 0.000000 46 H 8.329002 7.866845 4.771079 7.348452 4.296628 47 H 13.103844 11.201899 4.726094 11.404326 2.462558 48 H 10.348264 10.060845 6.330366 8.927350 4.962018 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864655 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3644457027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3101018372 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= 0.000001 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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2593. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2279 1747. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2593. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1332 231. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000249 -0.000000390 -0.000000545 2 9 0.000000243 -0.000000247 0.000000171 3 9 -0.000000225 0.000000905 0.000000908 4 8 -0.000000046 0.000000459 0.000000296 5 7 0.000000383 0.000000015 0.000001069 6 7 -0.000000019 0.000000076 -0.000000625 7 7 0.000000015 0.000000136 0.000000989 8 7 0.000000193 -0.000000168 0.000001699 9 7 -0.000000066 -0.000000083 -0.000001158 10 6 0.000000007 0.000000107 -0.000000016 11 6 -0.000000183 -0.000000069 -0.000000237 12 6 0.000000155 -0.000000256 0.000000575 13 6 -0.000000239 0.000000265 0.000000527 14 6 -0.000000279 0.000000325 -0.000000652 15 6 0.000000079 -0.000000714 -0.000000481 16 6 -0.000000028 0.000000138 0.000000364 17 6 -0.000000262 0.000000712 0.000000576 18 6 0.000000063 -0.000000373 -0.000000702 19 6 0.000000243 0.000000308 0.000000781 20 6 -0.000000249 0.000000974 0.000000646 21 6 0.000000278 -0.000000155 0.000001300 22 6 0.000000423 -0.000001200 -0.000000756 23 6 -0.000000491 0.000000679 0.000000664 24 6 0.000000103 -0.000000377 -0.000000727 25 6 0.000000437 0.000000509 0.000001462 26 6 0.000000053 -0.000000778 -0.000000973 27 6 -0.000000109 -0.000000087 -0.000000628 28 6 0.000000187 -0.000000614 -0.000001062 29 6 -0.000000180 0.000000023 -0.000000792 30 6 -0.000000035 -0.000000248 -0.000000999 31 6 -0.000000355 -0.000000278 -0.000000900 32 1 0.000000026 -0.000000149 -0.000000353 33 1 0.000000318 -0.000000374 0.000000356 34 1 0.000000426 -0.000000435 0.000000409 35 1 -0.000000431 0.000000455 -0.000000575 36 1 -0.000000387 0.000000507 -0.000000465 37 1 -0.000000339 0.000000195 -0.000000893 38 1 -0.000000127 0.000000367 0.000000537 39 1 -0.000000425 0.000000893 0.000000441 40 1 0.000000032 0.000000147 0.000000585 41 1 -0.000000539 0.000001257 0.000000738 42 1 0.000000615 -0.000000376 0.000001116 43 1 0.000000411 -0.000001234 -0.000000848 44 1 0.000000141 0.000000554 0.000001676 45 1 0.000000295 -0.000000983 -0.000001167 46 1 -0.000000226 0.000000155 -0.000000462 47 1 0.000000178 -0.000000866 -0.000001273 48 1 -0.000000314 0.000000295 -0.000000598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001699 RMS 0.000000596 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 0.000000055 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= -1.64D-11 DEPred=-1.80D-11 R= 9.10D-01 Trust test= 9.10D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-5.93759809D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664430D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 -0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 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-0.00000 0.00000 -0.00000 -0.00000 0.02595 D103 0.00896 0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11844 -0.00000 0.00000 -0.00000 -0.00000 -3.11844 D105 3.13140 0.00000 0.00000 0.00000 0.00000 3.13140 D106 -0.00692 0.00000 0.00000 0.00000 0.00000 -0.00692 D107 -0.00746 0.00000 0.00000 0.00000 0.00000 -0.00746 D108 3.13740 -0.00000 0.00000 0.00000 0.00000 3.13740 D109 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13922 -0.00000 0.00000 -0.00000 -0.00000 -3.13922 D111 3.12324 -0.00000 0.00000 0.00000 0.00000 3.12324 D112 -0.01164 0.00000 0.00000 0.00000 0.00000 -0.01164 D113 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13818 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D116 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00007 D117 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D119 3.13304 0.00000 0.00000 0.00000 0.00000 3.13304 D120 -0.00560 0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 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 0.000019 0.000004 NO Predicted change in Energy=-1.426510D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748931 -1.664379 2.622769 2 9 0 -3.555853 -0.969136 1.768334 3 9 0 -6.961810 -0.892986 -1.449292 4 8 0 -0.770953 0.251603 -1.224660 5 7 0 -2.109168 1.983782 0.749153 6 7 0 1.548945 -1.080071 0.259548 7 7 0 -1.832925 2.689722 -0.368482 8 7 0 -3.694826 3.487525 0.625660 9 7 0 8.590539 0.979974 -1.725812 10 6 0 -1.492861 -0.226080 -0.115076 11 6 0 -0.877927 -1.596624 0.293739 12 6 0 -1.355131 0.789131 1.047533 13 6 0 -2.971501 -0.419446 -0.464914 14 6 0 -0.803464 -2.546274 -0.903101 15 6 0 0.481908 -1.425981 0.908977 16 6 0 -3.932427 -0.776909 0.480842 17 6 0 -3.422346 -0.231621 -1.772449 18 6 0 2.645811 -0.977203 1.082635 19 6 0 -5.275401 -0.941799 0.182403 20 6 0 -4.759809 -0.387366 -2.124197 21 6 0 -3.227294 2.461601 1.316818 22 6 0 2.399119 -1.256199 2.404361 23 6 0 -5.667102 -0.739844 -1.134734 24 6 0 3.931036 -0.573822 0.499592 25 6 0 -2.812055 3.580255 -0.395600 26 6 0 5.129827 -0.655449 1.223762 27 6 0 3.964133 -0.089755 -0.816952 28 6 0 6.329467 -0.255655 0.656736 29 6 0 5.158997 0.311258 -1.394573 30 6 0 6.349587 0.232035 -0.658459 31 6 0 7.584888 0.644205 -1.247517 32 1 0 -1.542631 -2.019849 1.054480 33 1 0 -0.300454 1.052197 1.158494 34 1 0 -1.726036 0.385123 1.988284 35 1 0 -0.126060 -2.143087 -1.657142 36 1 0 -1.792342 -2.676697 -1.350658 37 1 0 -0.432887 -3.524749 -0.586521 38 1 0 -0.969628 1.204772 -1.298557 39 1 0 -2.689632 0.037802 -2.525142 40 1 0 -5.988798 -1.215305 0.951086 41 1 0 -5.101275 -0.239675 -3.142959 42 1 0 -3.649768 2.040191 2.217966 43 1 0 3.081133 -1.233104 3.242842 44 1 0 -2.880771 4.322626 -1.178460 45 1 0 5.131360 -1.046978 2.236294 46 1 0 3.035156 -0.032145 -1.374392 47 1 0 7.254499 -0.322838 1.220376 48 1 0 5.179394 0.688043 -2.412256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443488 0.000000 3 F 8.753985 4.686091 0.000000 4 O 4.558919 4.266601 6.299781 0.000000 5 N 4.998824 3.442580 6.054510 2.947406 0.000000 6 N 2.562469 5.324257 8.682631 3.059111 4.796739 7 N 5.879775 4.574025 6.348969 2.793787 1.350469 8 N 7.090665 4.602917 5.845296 4.737500 2.188791 9 N 9.348452 12.788390 15.667163 9.403149 11.028001 10 C 3.819703 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120810 6.367644 2.394352 3.813485 12 C 3.595574 2.907616 6.363843 2.406878 1.443882 13 C 4.992520 2.372978 4.137125 2.422793 2.827204 14 C 3.952142 4.147237 6.399759 2.816482 4.995620 15 C 1.750776 4.153398 7.826522 2.989373 4.285522 16 C 5.224037 1.355136 3.593890 3.736508 3.319289 17 C 6.226579 3.619240 3.615195 2.750175 3.604292 18 C 2.538183 6.239462 9.936001 4.302075 5.611458 19 C 6.539884 2.339395 2.347080 4.867657 4.348019 20 C 7.383134 4.115794 2.357955 4.138650 4.572132 21 C 5.877039 3.475885 5.731599 4.168550 1.341924 22 C 1.713894 5.995718 10.129637 5.049021 5.793259 23 C 7.492602 3.596909 1.341143 4.996332 4.860666 24 C 3.977812 7.603913 11.070416 5.075734 6.564121 25 C 7.021207 5.092426 6.191980 3.991661 2.086440 26 C 4.708228 8.708387 12.385852 6.452653 7.719705 27 C 4.964740 8.000450 10.973662 4.764849 6.605847 28 C 6.082118 9.973177 13.472178 7.362943 8.731218 29 C 6.284175 9.359060 12.180605 5.932684 7.760097 30 C 6.762410 10.268879 13.382241 7.143043 8.752172 31 C 8.187733 11.653941 14.629083 8.365091 9.987786 32 H 2.799490 2.380472 6.075047 3.308996 4.055028 33 H 3.259615 3.880118 7.413362 2.557683 2.075297 34 H 3.275438 2.287056 6.392481 3.354552 2.058628 35 H 4.394588 4.987537 6.952225 2.517432 5.172428 36 H 4.824000 3.969111 5.469438 3.103877 5.121490 37 H 3.893226 4.672195 7.092065 3.844781 5.910825 38 H 5.153859 4.562922 6.350555 0.976454 2.469519 39 H 6.420445 4.494240 4.502813 2.327722 3.852893 40 H 6.956521 2.578316 2.610068 5.840513 5.032541 41 H 8.336564 5.200119 2.599406 4.761608 5.389341 42 H 5.765089 3.044182 5.746471 4.830972 2.129329 43 H 2.451459 6.803928 11.090198 6.082885 6.595912 44 H 7.966699 6.094430 6.628034 4.585487 3.127499 45 H 4.442547 8.700156 12.643259 6.964324 7.988888 46 H 4.885520 7.361798 10.034240 3.819607 5.919246 47 H 6.788877 10.843509 14.476037 8.409285 9.655092 48 H 7.107345 9.824872 12.281522 6.083379 8.049632 6 7 8 9 10 6 N 0.000000 7 N 5.103215 0.000000 8 N 6.963772 2.256432 0.000000 9 N 7.600623 10.649609 12.757250 0.000000 10 C 3.181546 2.946482 4.380434 10.282217 0.000000 11 C 2.481472 4.441095 5.821827 10.018447 1.556813 12 C 3.542386 2.417774 3.596315 10.326869 1.549607 13 C 4.625549 3.312488 4.120313 11.714478 1.531716 14 C 3.005883 5.362952 6.863222 10.067699 2.545497 15 C 1.296140 4.891764 6.455069 8.858929 2.527481 16 C 5.494208 4.140868 4.273503 12.836691 2.570995 17 C 5.437152 3.609934 4.433646 12.073920 2.543586 18 C 1.375198 5.967508 7.768288 6.859862 4.373477 19 C 6.826184 5.034090 4.723728 14.127944 3.861135 20 C 6.779563 4.595395 4.869362 13.426099 3.838689 21 C 6.039348 2.199213 1.322424 12.292843 3.504598 22 C 2.313879 6.416319 7.924826 7.771259 4.749339 23 C 7.357386 5.200960 4.985932 14.373151 4.327580 24 C 2.447093 6.680383 8.640846 5.392371 5.469680 25 C 6.416088 1.323813 1.353091 11.770729 4.038211 26 C 3.732657 7.887035 9.767111 4.832300 6.770291 27 C 2.823599 6.444571 8.575413 4.834664 5.503635 28 C 4.867320 8.737903 10.700412 3.509382 7.860368 29 C 4.207658 7.456334 9.620821 3.511749 6.795076 30 C 5.060684 8.548556 10.636607 2.592396 7.874587 31 C 6.455771 9.677399 11.782411 1.163117 9.189415 32 H 3.327603 4.928402 5.928490 10.927492 2.141949 33 H 2.962254 2.713229 4.211472 9.347416 2.162824 34 H 3.982565 3.298021 3.918900 10.980896 2.202740 35 H 2.758504 5.284890 7.046351 9.259445 2.814432 36 H 4.038091 5.455710 6.747067 11.014364 2.760775 37 H 3.258825 6.373954 7.828257 10.149518 3.496716 38 H 3.740510 1.953304 4.042311 9.572349 1.929180 39 H 5.193234 3.523891 4.778970 11.347637 2.703759 40 H 7.570607 5.853356 5.242597 14.984728 4.725327 41 H 7.517230 5.192417 5.483850 13.818886 4.710510 42 H 6.371661 3.226844 2.152265 12.903587 3.902732 43 H 3.357239 7.251081 8.663002 7.742014 5.762910 44 H 7.132979 2.102480 2.148239 11.960930 4.873171 45 H 4.091737 8.321601 10.052732 5.636731 7.076942 46 H 2.444735 5.667329 7.853722 5.657752 4.703873 47 H 5.835232 9.704703 11.608630 3.487455 8.849243 48 H 4.841995 7.573397 9.788658 3.491753 7.115592 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881081 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482293 17 C 3.550555 3.642473 1.395775 3.601657 4.884644 18 C 3.663710 4.373638 5.853221 4.278157 2.216762 19 C 4.447356 4.371851 2.449455 4.873488 5.823140 20 C 4.730511 4.799568 2.439733 4.669543 6.144466 21 C 4.799522 2.524810 3.397121 5.990142 5.388674 22 C 3.912754 4.485393 6.146255 4.781227 2.437354 23 C 5.070583 5.068841 2.795994 5.193440 6.515970 24 C 4.920836 5.486478 6.971307 5.317293 3.576347 25 C 5.569212 3.463471 4.003478 6.467330 6.133067 26 C 6.151737 6.646244 8.278819 6.580480 4.721860 27 C 5.191323 5.704675 6.952383 5.363943 4.109771 28 C 7.340061 7.765137 9.369788 7.652367 5.968855 29 C 6.552470 6.973242 8.216032 6.630081 5.495407 30 C 7.515825 7.910970 9.345831 7.677564 6.295675 31 C 8.889096 9.231046 10.638664 8.981215 7.706391 32 H 1.095297 2.815239 2.628976 2.157688 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741914 1.088946 2.866478 4.219518 3.052870 35 H 2.160986 4.174180 3.533960 1.090877 2.732916 36 H 2.169506 4.237268 2.696320 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709343 3.775492 3.728407 39 H 3.728232 3.887080 2.129099 3.586934 4.898418 40 H 5.167060 5.049547 3.426738 5.665437 6.474271 41 H 5.611494 5.714215 3.426394 5.367359 6.999817 42 H 4.961066 2.863638 3.702392 6.235236 5.549644 43 H 4.950101 5.346891 7.144499 5.831239 3.498585 44 H 6.419990 4.446146 4.796314 7.181421 6.979361 45 H 6.339334 6.845364 8.564267 6.879376 4.850032 46 H 4.532380 5.080830 6.087452 4.612804 3.698057 47 H 8.283571 8.682862 10.364392 8.624592 6.868907 48 H 7.016641 7.394618 8.453151 6.966559 6.129115 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418189 4.103055 6.809815 4.130953 4.722902 22 C 6.634615 7.237746 1.373191 7.995887 8.515455 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866108 7.703993 1.467808 9.219247 9.080189 25 C 4.583477 4.098605 7.262500 5.181808 4.745926 26 C 9.093467 9.071747 2.508741 10.461129 10.444406 27 C 8.031943 7.449374 2.476685 9.332400 8.826360 28 C 10.276629 10.049845 3.777743 11.634808 11.433415 29 C 9.346405 8.606797 3.756700 10.627026 9.970113 30 C 10.394026 9.846148 4.267508 11.714320 11.222777 31 C 11.732661 11.054494 5.696758 13.036377 12.418706 32 H 2.754104 3.837006 4.316358 3.981995 4.808246 33 H 4.122629 4.470439 3.578365 5.447832 5.721386 34 H 2.913908 4.171445 4.667888 4.197609 5.168464 35 H 4.574478 3.812152 4.068038 5.598458 4.977181 36 H 3.397580 2.968707 5.339139 4.182326 3.826913 37 H 4.575660 4.603041 4.330641 5.541915 5.561463 38 H 3.983905 2.881601 4.847937 5.033954 4.193097 39 H 3.353242 1.084438 6.520218 3.869964 2.151083 40 H 2.154526 3.869361 8.638893 1.083796 3.413687 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321678 4.597419 7.073044 3.959604 5.097019 43 H 7.551607 8.273533 2.218441 8.904089 9.539431 44 H 5.464844 4.624639 7.983974 5.941412 5.158414 45 H 9.236167 9.481599 2.741122 10.608025 10.829783 46 H 7.248709 6.472833 2.661148 8.503907 7.838997 47 H 11.220535 11.088749 4.656949 12.588047 12.471325 48 H 9.671679 8.674392 4.626699 10.894558 10.001362 21 22 23 24 25 21 C 0.000000 22 C 6.830909 0.000000 23 C 4.712964 8.823590 0.000000 24 C 7.818142 2.537824 9.737703 0.000000 25 C 2.087147 7.641165 5.230762 7.970383 0.000000 26 C 8.919985 3.035042 11.051847 1.402920 9.145327 27 C 7.923320 3.766526 9.658379 1.403105 7.717722 28 C 9.957453 4.416210 12.139254 2.424540 9.969405 29 C 9.072237 4.950328 10.880108 2.424689 8.673059 30 C 10.029423 5.215544 12.065331 2.799978 9.757835 31 C 11.259752 6.621174 13.324547 4.229257 10.837093 32 H 4.794821 4.235886 4.841729 5.688578 5.922443 33 H 3.252365 3.764116 6.105016 4.580786 3.887727 34 H 2.648849 4.459144 5.152747 5.927752 4.131731 35 H 6.298034 4.864041 5.739787 4.855319 6.446913 36 H 5.964614 5.803993 4.337256 6.372015 6.411037 37 H 6.875158 4.702334 5.954263 5.378795 7.495196 38 H 3.676528 5.578211 5.086711 5.514821 3.138915 39 H 4.574335 7.202071 3.376877 7.304543 4.135083 40 H 4.612950 8.512980 2.163377 9.950802 5.907847 41 H 5.540605 9.384135 2.145529 9.744869 5.232626 42 H 1.080804 6.891297 4.799878 8.200882 3.147107 43 H 7.560202 1.081076 9.794799 2.946593 8.434236 44 H 3.132077 8.475679 5.778768 8.555219 1.081067 45 H 9.111676 2.745388 11.316578 2.163512 9.562216 46 H 7.258075 4.022664 8.734275 2.146586 6.942430 47 H 10.845754 5.084063 13.141089 3.409975 10.917006 48 H 9.366104 5.891502 11.014418 3.410213 8.734704 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812631 6.127966 8.077159 7.506246 8.384047 33 H 5.692826 4.836646 6.776289 6.072293 6.942408 34 H 6.976399 6.361830 8.189917 7.671561 8.499669 35 H 6.175518 4.653146 7.112683 5.833059 6.969402 36 H 7.656991 6.333571 8.709470 7.566434 8.673573 37 H 6.515658 5.584448 7.613284 6.829133 7.753744 38 H 6.857541 5.123450 7.696285 6.194161 7.411265 39 H 8.699358 6.870718 9.568417 7.934352 9.231993 40 H 11.136050 10.171217 12.359094 11.493730 12.526818 41 H 11.131782 9.360256 12.045737 10.422742 11.726784 42 H 9.237760 8.468700 10.358256 9.676465 10.560793 43 H 2.933857 4.309160 4.265563 5.311138 5.296185 44 H 9.732501 8.151840 10.447827 8.987527 10.109541 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395079 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254330 3.315311 0.000000 34 H 9.860570 2.586410 1.779276 0.000000 35 H 8.209476 3.061822 4.262400 4.716025 0.000000 36 H 9.948441 2.505693 4.735634 4.530747 1.776280 37 H 9.061004 2.487798 4.900107 4.856846 1.774644 38 H 8.573015 4.032777 2.551112 3.470922 3.471072 39 H 10.371394 4.285234 4.506256 4.628192 3.475860 40 H 13.875755 4.519556 6.127139 4.669934 6.483466 41 H 12.857397 5.783723 6.574139 6.173512 5.530225 42 H 11.839588 4.719921 3.649180 2.548087 6.703192 43 H 6.631095 5.175624 4.582819 5.225078 5.926549 44 H 11.093492 6.855919 4.776515 5.183204 7.044360 45 H 4.584413 6.847285 5.922228 7.009729 6.633306 46 H 4.601479 5.550361 4.326385 5.843856 3.811732 47 H 2.671109 8.960852 7.679315 9.041068 8.128104 48 H 2.673002 8.033464 6.550695 8.193990 6.060803 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968044 4.812842 0.000000 39 H 3.090801 4.641435 2.413450 0.000000 40 H 5.004391 6.210146 6.009137 4.953679 0.000000 41 H 4.483353 6.254672 4.749605 2.504938 4.301250 42 H 6.199528 7.012989 4.499668 5.237222 4.204081 43 H 6.850909 5.680139 6.555624 8.257515 9.355004 44 H 7.085538 8.241590 3.658948 4.495531 6.698021 45 H 7.966170 6.713305 7.401864 9.220408 11.195445 46 H 5.504449 4.984610 4.192136 5.839718 9.393586 47 H 9.695164 8.521327 8.735839 10.632249 13.276066 48 H 7.813679 7.251111 6.270391 7.896653 11.817923 41 42 43 44 45 41 H 0.000000 42 H 6.003680 0.000000 43 H 10.426751 7.554459 0.000000 44 H 5.441000 4.163721 9.271372 0.000000 45 H 11.588568 9.308015 2.291552 10.231687 0.000000 46 H 8.329009 7.866881 4.771086 7.348510 4.296628 47 H 13.103845 11.201881 4.726092 11.404317 2.462558 48 H 10.348272 10.060883 6.330374 8.927413 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864664 0.0631279 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3651211382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3107771973 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= -0.000001 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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1291 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 1461 484. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000434 -0.000001401 -0.000000662 2 9 0.000000205 -0.000000287 0.000000438 3 9 -0.000000303 0.000000901 0.000000880 4 8 -0.000000333 0.000000351 0.000000162 5 7 0.000000220 -0.000000104 0.000000752 6 7 -0.000000012 -0.000000540 -0.000000511 7 7 0.000000275 0.000000439 0.000001354 8 7 0.000000569 0.000000487 0.000001779 9 7 -0.000000231 -0.000000137 -0.000001075 10 6 0.000000003 0.000000129 0.000000329 11 6 0.000000008 -0.000000010 -0.000000344 12 6 0.000000287 -0.000000144 0.000000413 13 6 0.000000052 0.000000383 0.000000227 14 6 -0.000000318 0.000000307 -0.000000537 15 6 -0.000000001 0.000000212 -0.000000438 16 6 0.000000056 0.000000115 0.000000459 17 6 -0.000000322 0.000000759 0.000000455 18 6 0.000000148 -0.000000690 -0.000000727 19 6 -0.000000206 0.000000313 0.000000480 20 6 -0.000000425 0.000000907 0.000000715 21 6 0.000000415 -0.000000305 0.000001139 22 6 0.000000198 -0.000000448 -0.000000648 23 6 -0.000000060 0.000000746 0.000000724 24 6 0.000000044 -0.000000509 -0.000000834 25 6 -0.000000040 -0.000000134 0.000001258 26 6 0.000000286 -0.000000687 -0.000001015 27 6 -0.000000113 -0.000000027 -0.000000710 28 6 0.000000067 -0.000000635 -0.000001250 29 6 -0.000000052 0.000000041 -0.000000604 30 6 -0.000000013 -0.000000257 -0.000000966 31 6 -0.000000310 -0.000000238 -0.000000957 32 1 0.000000060 -0.000000265 -0.000000301 33 1 0.000000216 -0.000000303 0.000000376 34 1 0.000000315 -0.000000469 0.000000404 35 1 -0.000000401 0.000000484 -0.000000579 36 1 -0.000000408 0.000000506 -0.000000461 37 1 -0.000000333 0.000000177 -0.000000952 38 1 -0.000000114 0.000000450 0.000000485 39 1 -0.000000362 0.000000919 0.000000479 40 1 0.000000109 0.000000135 0.000000668 41 1 -0.000000496 0.000001252 0.000000804 42 1 0.000000443 -0.000000404 0.000001256 43 1 0.000000464 -0.000001100 -0.000000822 44 1 0.000000113 0.000000535 0.000001772 45 1 0.000000299 -0.000001060 -0.000001087 46 1 -0.000000219 0.000000189 -0.000000485 47 1 0.000000149 -0.000000911 -0.000001248 48 1 -0.000000365 0.000000327 -0.000000596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001779 RMS 0.000000601 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 0.000000071 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= 2.09D-11 DEPred=-1.43D-11 R=-1.47D+00 Trust test=-1.47D+00 RLast= 7.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.22144601D-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= 2.19664419D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 -0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59496 0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09059 -0.00000 0.00000 0.00000 0.00000 2.09060 A4 1.91176 -0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 0.00000 0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 -0.00000 0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 -0.00000 0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 -0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 -0.00000 0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 -0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 0.00000 0.00000 -0.00000 -0.00000 1.91038 A20 1.88471 -0.00000 0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 0.00000 0.00000 0.00000 0.00000 1.91835 A22 1.90272 -0.00000 0.00000 -0.00000 -0.00000 1.90272 A23 1.88349 0.00000 0.00000 -0.00000 -0.00000 1.88349 A24 1.89623 0.00000 0.00000 0.00000 0.00000 1.89623 A25 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90749 0.00000 0.00000 0.00000 0.00000 1.90749 A27 2.14424 0.00000 0.00000 0.00000 0.00000 2.14424 A28 2.10457 -0.00000 0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 0.00000 0.00000 0.00000 0.00000 2.03435 A30 1.91942 -0.00000 0.00000 -0.00000 -0.00000 1.91942 A31 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A32 1.92369 0.00000 0.00000 0.00000 0.00000 1.92369 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89485 -0.00000 0.00000 -0.00000 -0.00000 1.89485 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A38 2.17768 -0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04553 -0.00000 0.00000 -0.00000 -0.00000 2.04553 A41 2.15578 -0.00000 0.00000 -0.00000 -0.00000 2.15577 A42 2.13192 0.00000 0.00000 -0.00000 -0.00000 2.13191 A43 2.05488 -0.00000 0.00000 -0.00000 -0.00000 2.05488 A44 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637 A45 2.00160 -0.00000 0.00000 0.00000 0.00000 2.00160 A46 2.07282 -0.00000 0.00000 0.00000 0.00000 2.07282 A47 2.20865 0.00000 0.00000 -0.00000 -0.00000 2.20865 A48 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 A49 2.11211 -0.00000 0.00000 -0.00000 -0.00000 2.11211 A50 2.12194 0.00000 0.00000 0.00000 0.00000 2.12194 A51 2.06741 0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12322 -0.00000 0.00000 0.00000 0.00000 2.12322 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 1.92807 -0.00000 0.00000 -0.00000 -0.00000 1.92807 A55 2.14072 0.00000 0.00000 0.00000 0.00000 2.14073 A56 2.21437 -0.00000 0.00000 -0.00000 -0.00000 2.21437 A57 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A58 2.11025 0.00000 0.00000 0.00000 0.00000 2.11025 A59 2.25088 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A60 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 A61 2.08615 -0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A63 2.12607 0.00000 0.00000 -0.00000 -0.00000 2.12607 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.07631 -0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 0.00000 0.00000 0.00000 0.00000 2.00532 A67 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A68 2.15574 -0.00000 0.00000 -0.00000 -0.00000 2.15574 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 0.00000 0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 0.00000 0.00000 -0.00000 -0.00000 2.10427 A75 2.09013 0.00000 0.00000 0.00000 0.00000 2.09013 A76 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A77 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A78 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10278 -0.00000 0.00000 -0.00000 -0.00000 2.10278 A80 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A81 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A82 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A83 2.09586 -0.00000 0.00000 -0.00000 -0.00000 2.09586 A84 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D1 0.00525 0.00000 0.00000 0.00002 0.00002 0.00527 D2 -3.12107 0.00000 0.00000 0.00000 0.00000 -3.12107 D3 -0.00477 -0.00000 0.00000 -0.00001 -0.00001 -0.00479 D4 3.12494 -0.00000 0.00000 -0.00001 -0.00001 3.12493 D5 -2.84355 -0.00000 0.00000 0.00000 0.00000 -2.84355 D6 -0.75946 0.00000 0.00000 0.00000 0.00000 -0.75946 D7 1.35325 -0.00000 0.00000 0.00000 0.00000 1.35325 D8 3.00371 -0.00000 0.00000 0.00001 0.00001 3.00372 D9 0.01494 -0.00000 0.00000 -0.00001 -0.00001 0.01494 D10 -1.01660 0.00000 0.00000 0.00000 0.00000 -1.01660 D11 1.06003 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D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D104 -3.11844 0.00000 0.00000 0.00001 0.00001 -3.11844 D105 3.13140 -0.00000 0.00000 -0.00000 -0.00000 3.13140 D106 -0.00692 -0.00000 0.00000 -0.00000 -0.00000 -0.00692 D107 -0.00746 -0.00000 0.00000 -0.00000 -0.00000 -0.00746 D108 3.13740 0.00000 0.00000 -0.00000 -0.00000 3.13740 D109 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13922 D111 3.12324 0.00000 0.00000 -0.00000 -0.00000 3.12324 D112 -0.01164 -0.00000 0.00000 -0.00000 -0.00000 -0.01164 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13818 D115 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00008 D117 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D118 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D119 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D120 -0.00560 -0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.105271D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748936 -1.664396 2.622773 2 9 0 -3.555856 -0.969133 1.768339 3 9 0 -6.961812 -0.892987 -1.449286 4 8 0 -0.770956 0.251585 -1.224665 5 7 0 -2.109161 1.983784 0.749134 6 7 0 1.548944 -1.080081 0.259552 7 7 0 -1.832913 2.689713 -0.368506 8 7 0 -3.694800 3.487548 0.625639 9 7 0 8.590526 0.980011 -1.725802 10 6 0 -1.492862 -0.226088 -0.115076 11 6 0 -0.877929 -1.596631 0.293748 12 6 0 -1.355131 0.789131 1.047526 13 6 0 -2.971502 -0.419454 -0.464912 14 6 0 -0.803469 -2.546287 -0.903087 15 6 0 0.481907 -1.425986 0.908983 16 6 0 -3.932429 -0.776910 0.480847 17 6 0 -3.422347 -0.231633 -1.772447 18 6 0 2.645810 -0.977210 1.082637 19 6 0 -5.275404 -0.941797 0.182409 20 6 0 -4.759811 -0.387376 -2.124194 21 6 0 -3.227278 2.461622 1.316801 22 6 0 2.399121 -1.256201 2.404364 23 6 0 -5.667104 -0.739848 -1.134730 24 6 0 3.931034 -0.573824 0.499593 25 6 0 -2.812035 3.580256 -0.395628 26 6 0 5.129833 -0.655499 1.223744 27 6 0 3.964119 -0.089702 -0.816931 28 6 0 6.329470 -0.255696 0.656720 29 6 0 5.158981 0.311322 -1.394549 30 6 0 6.349579 0.232052 -0.658454 31 6 0 7.584878 0.644232 -1.247510 32 1 0 -1.542632 -2.019851 1.054492 33 1 0 -0.300454 1.052195 1.158489 34 1 0 -1.726042 0.385132 1.988277 35 1 0 -0.126066 -2.143104 -1.657131 36 1 0 -1.792348 -2.676712 -1.350642 37 1 0 -0.432892 -3.524761 -0.586503 38 1 0 -0.969626 1.204754 -1.298568 39 1 0 -2.689632 0.037785 -2.525141 40 1 0 -5.988800 -1.215299 0.951094 41 1 0 -5.101276 -0.239689 -3.142956 42 1 0 -3.649754 2.040225 2.217954 43 1 0 3.081135 -1.233096 3.242844 44 1 0 -2.880745 4.322622 -1.178493 45 1 0 5.131372 -1.047076 2.236258 46 1 0 3.035136 -0.032057 -1.374358 47 1 0 7.254509 -0.322917 1.220345 48 1 0 5.179370 0.688150 -2.412216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443499 0.000000 3 F 8.753992 4.686091 0.000000 4 O 4.558929 4.266602 6.299778 0.000000 5 N 4.998847 3.442590 6.054510 2.947405 0.000000 6 N 2.562469 5.324258 8.682632 3.059112 4.796738 7 N 5.879793 4.574035 6.348971 2.793785 1.350469 8 N 7.090689 4.602942 5.845321 4.737504 2.188791 9 N 9.348450 12.788384 15.667157 9.403142 11.027973 10 C 3.819713 2.890555 5.668712 1.407305 2.451575 11 C 2.841767 3.120812 6.367646 2.394352 3.813487 12 C 3.595595 2.907620 6.363840 2.406879 1.443882 13 C 4.992528 2.372979 4.137125 2.422792 2.827206 14 C 3.952136 4.147236 6.399760 2.816479 4.995620 15 C 1.750776 4.153401 7.826524 2.989375 4.285525 16 C 5.224046 1.355136 3.593891 3.736507 3.319294 17 C 6.226586 3.619240 3.615195 2.750171 3.604289 18 C 2.538183 6.239464 9.936002 4.302077 5.611459 19 C 6.539893 2.339395 2.347080 4.867656 4.348022 20 C 7.383141 4.115795 2.357955 4.138646 4.572129 21 C 5.877063 3.475907 5.731613 4.168553 1.341924 22 C 1.713894 5.995722 10.129640 5.049025 5.793264 23 C 7.492609 3.596909 1.341144 4.996328 4.860666 24 C 3.977811 7.603913 11.070415 5.075733 6.564114 25 C 7.021228 5.092442 6.191991 3.991661 2.086440 26 C 4.708228 8.708394 12.385854 6.452659 7.719722 27 C 4.964738 8.000440 10.973655 4.764835 6.605804 28 C 6.082118 9.973182 13.472178 7.362947 8.731226 29 C 6.284173 9.359049 12.180599 5.932670 7.760052 30 C 6.762408 10.268876 13.382237 7.143038 8.752152 31 C 8.187731 11.653936 14.629079 8.365085 9.987761 32 H 2.799488 2.380474 6.075051 3.308997 4.055033 33 H 3.259634 3.880119 7.413361 2.557689 2.075296 34 H 3.275465 2.287055 6.392473 3.354553 2.058627 35 H 4.394584 4.987536 6.952224 2.517428 5.172426 36 H 4.823995 3.969109 5.469439 3.103874 5.121489 37 H 3.893215 4.672196 7.092067 3.844778 5.910827 38 H 5.153872 4.562925 6.350553 0.976455 2.469517 39 H 6.420451 4.494241 4.502813 2.327717 3.852887 40 H 6.956529 2.578315 2.610069 5.840511 5.032546 41 H 8.336571 5.200119 2.599406 4.761603 5.389337 42 H 5.765117 3.044208 5.746487 4.830977 2.129330 43 H 2.451461 6.803932 11.090201 6.082887 6.595915 44 H 7.966718 6.094446 6.628048 4.585487 3.127499 45 H 4.442547 8.700170 12.643263 6.964336 7.988929 46 H 4.885519 7.361781 10.034231 3.819580 5.919175 47 H 6.788877 10.843518 14.476039 8.409293 9.655114 48 H 7.107343 9.824856 12.281512 6.083358 8.049564 6 7 8 9 10 6 N 0.000000 7 N 5.103211 0.000000 8 N 6.963770 2.256432 0.000000 9 N 7.600624 10.649574 12.757204 0.000000 10 C 3.181545 2.946482 4.380443 10.282209 0.000000 11 C 2.481472 4.441095 5.821837 10.018448 1.556814 12 C 3.542387 2.417774 3.596316 10.326852 1.549607 13 C 4.625549 3.312491 4.120331 11.714471 1.531715 14 C 3.005884 5.362950 6.863233 10.067709 2.545496 15 C 1.296140 4.891764 6.455074 8.858929 2.527482 16 C 5.494209 4.140875 4.273527 12.836684 2.570995 17 C 5.437152 3.609933 4.433661 12.073913 2.543585 18 C 1.375197 5.967504 7.768285 6.859861 4.373478 19 C 6.826185 5.034096 4.723755 14.127938 3.861135 20 C 6.779563 4.595395 4.869381 13.426092 3.838688 21 C 6.039348 2.199213 1.322424 12.292807 3.504605 22 C 2.313879 6.416320 7.924827 7.771256 4.749341 23 C 7.357386 5.200962 4.985956 14.373145 4.327579 24 C 2.447093 6.680371 8.640831 5.392370 5.469678 25 C 6.416084 1.323813 1.353091 11.770685 4.038215 26 C 3.732653 7.887049 9.767124 4.832299 6.770297 27 C 2.823603 6.444518 8.575358 4.834664 5.503621 28 C 4.867318 8.737907 10.700413 3.509381 7.860370 29 C 4.207662 7.456279 9.620759 3.511748 6.795063 30 C 5.060684 8.548529 10.636573 2.592396 7.874581 31 C 6.455771 9.677367 11.782370 1.163116 9.189408 32 H 3.327602 4.928406 5.928506 10.927492 2.141950 33 H 2.962255 2.713230 4.211468 9.347399 2.162825 34 H 3.982571 3.298021 3.918900 10.980886 2.202738 35 H 2.758505 5.284885 7.046357 9.259456 2.814430 36 H 4.038092 5.455709 6.747081 11.014374 2.760774 37 H 3.258826 6.373952 7.828269 10.149534 3.496716 38 H 3.740508 1.953301 4.042313 9.572333 1.929181 39 H 5.193233 3.523885 4.778979 11.347629 2.703757 40 H 7.570607 5.853363 5.242626 14.984722 4.725327 41 H 7.517230 5.192415 5.483866 13.818880 4.710510 42 H 6.371664 3.226844 2.152264 12.903555 3.902741 43 H 3.357239 7.251080 8.662998 7.742007 5.762911 44 H 7.132974 2.102480 2.148238 11.960880 4.873175 45 H 4.091729 8.321638 10.052772 5.636732 7.076953 46 H 2.444745 5.667246 7.853639 5.657752 4.703850 47 H 5.835229 9.704722 11.608647 3.487455 8.849250 48 H 4.842001 7.573316 9.788568 3.491752 7.115572 11 12 13 14 15 11 C 0.000000 12 C 2.547109 0.000000 13 C 2.518801 2.522062 0.000000 14 C 1.529642 3.903106 3.068515 0.000000 15 C 1.502261 2.881085 3.850549 2.488145 0.000000 16 C 3.168110 3.068562 1.394853 3.851800 4.482294 17 C 3.550556 3.642470 1.395775 3.601658 4.884645 18 C 3.663709 4.373640 5.853221 4.278157 2.216762 19 C 4.447358 4.371851 2.449456 4.873489 5.823142 20 C 4.730513 4.799565 2.439733 4.669544 6.144468 21 C 4.799531 2.524811 3.397134 5.990151 5.388680 22 C 3.912754 4.485399 6.146257 4.781227 2.437355 23 C 5.070585 5.068839 2.795994 5.193441 6.515972 24 C 4.920836 5.486476 6.971305 5.317296 3.576346 25 C 5.569216 3.463472 4.003487 6.467332 6.133068 26 C 6.151733 6.646260 8.278822 6.580468 4.721857 27 C 5.191326 5.704645 6.952373 5.363965 4.109773 28 C 7.340058 7.765146 9.369789 7.652361 5.968853 29 C 6.552474 6.973212 8.216021 6.630103 5.495409 30 C 7.515826 7.910958 9.345826 7.677572 6.295675 31 C 8.889096 9.231031 10.638657 8.981225 7.706391 32 H 1.095297 2.815242 2.628979 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177582 2.610694 34 H 2.741917 1.088946 2.866472 4.219520 3.052878 35 H 2.160986 4.174179 3.533959 1.090877 2.732916 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704278 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709343 3.775490 3.728408 39 H 3.728233 3.887076 2.129099 3.586935 4.898418 40 H 5.167061 5.049547 3.426737 5.665437 6.474273 41 H 5.611496 5.714211 3.426394 5.367360 6.999818 42 H 4.961079 2.863640 3.702407 6.235249 5.549653 43 H 4.950102 5.346895 7.144500 5.831240 3.498585 44 H 6.419994 4.446146 4.796324 7.181423 6.979361 45 H 6.339326 6.845398 8.564274 6.879350 4.850026 46 H 4.532388 5.080779 6.087435 4.612844 3.698062 47 H 8.283566 8.682881 10.364396 8.624578 6.868904 48 H 7.016647 7.394573 8.453135 6.966592 6.129118 16 17 18 19 20 16 C 0.000000 17 C 2.373783 0.000000 18 C 6.608744 6.747587 0.000000 19 C 1.385581 2.785609 7.972283 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418208 4.103063 6.809814 4.130972 4.722912 22 C 6.634618 7.237747 1.373191 7.995890 8.515457 23 C 2.370772 2.388284 8.606835 1.388908 1.387969 24 C 7.866107 7.703991 1.467808 9.219246 9.080187 25 C 4.583490 4.098610 7.262495 5.181822 4.745933 26 C 9.093471 9.071748 2.508740 10.461133 10.444407 27 C 8.031933 7.449365 2.476685 9.332392 8.826353 28 C 10.276632 10.049845 3.777742 11.634810 11.433415 29 C 9.346394 8.606788 3.756700 10.627017 9.970105 30 C 10.394022 9.846143 4.267507 11.714316 11.222773 31 C 11.732655 11.054488 5.696757 13.036372 12.418701 32 H 2.754106 3.837010 4.316357 3.981999 4.808249 33 H 4.122629 4.470439 3.578367 5.447831 5.721385 34 H 2.913903 4.171438 4.667896 4.197603 5.168456 35 H 4.574476 3.812151 4.068038 5.598458 4.977180 36 H 3.397579 2.968708 5.339139 4.182326 3.826915 37 H 4.575661 4.603042 4.330641 5.541917 5.561466 38 H 3.983906 2.881598 4.847937 5.033954 4.193094 39 H 3.353242 1.084438 6.520217 3.869965 2.151084 40 H 2.154525 3.869361 8.638894 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321701 4.597429 7.073047 3.959626 5.097031 43 H 7.551610 8.273534 2.218441 8.904093 9.539433 44 H 5.464858 4.624646 7.983968 5.941427 5.158423 45 H 9.236176 9.481602 2.741120 10.608033 10.829785 46 H 7.248693 6.472820 2.661149 8.503894 7.838986 47 H 11.220541 11.088751 4.656948 12.588052 12.471326 48 H 9.671664 8.674378 4.626699 10.894544 10.001351 21 22 23 24 25 21 C 0.000000 22 C 6.830913 0.000000 23 C 4.712978 8.823593 0.000000 24 C 7.818132 2.537824 9.737701 0.000000 25 C 2.087147 7.641166 5.230773 7.970369 0.000000 26 C 8.920000 3.035044 11.051849 1.402920 9.145340 27 C 7.923273 3.766521 9.658372 1.403105 7.717665 28 C 9.957458 4.416211 12.139254 2.424540 9.969407 29 C 9.072186 4.950323 10.880100 2.424688 8.672997 30 C 10.029397 5.215542 12.065326 2.799977 9.757803 31 C 11.259721 6.621171 13.324542 4.229256 10.837053 32 H 4.794834 4.235886 4.841733 5.688578 5.922451 33 H 3.252361 3.764120 6.105015 4.580782 3.887726 34 H 2.648849 4.459156 5.152739 5.927756 4.131731 35 H 6.298039 4.864042 5.739786 4.855322 6.446912 36 H 5.964625 5.803993 4.337257 6.372017 6.411042 37 H 6.875168 4.702334 5.954265 5.378799 7.495199 38 H 3.676529 5.578214 5.086710 5.514816 3.138914 39 H 4.574338 7.202071 3.376877 7.304539 4.135082 40 H 4.612970 8.512983 2.163377 9.950801 5.907863 41 H 5.540612 9.384136 2.145529 9.744867 5.232630 42 H 1.080805 6.891303 4.799895 8.200876 3.147107 43 H 7.560203 1.081076 9.794802 2.946590 8.434233 44 H 3.132076 8.475678 5.778781 8.555202 1.081067 45 H 9.111718 2.745395 11.316583 2.163512 9.562256 46 H 7.258002 4.022659 8.734264 2.146587 6.942343 47 H 10.845774 5.084065 13.141092 3.409975 10.917025 48 H 9.366029 5.891496 11.014406 3.410213 8.734612 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812627 6.127969 8.077156 7.506250 8.384047 33 H 5.692845 4.836610 6.776300 6.072259 6.942395 34 H 6.976421 6.361808 8.189932 7.671539 8.499664 35 H 6.175507 4.653172 7.112676 5.833085 6.969412 36 H 7.656981 6.333591 8.709463 7.566456 8.673581 37 H 6.515640 5.584481 7.613273 6.829167 7.753756 38 H 6.857551 5.123420 7.696290 6.194131 7.411253 39 H 8.699357 6.870708 9.568415 7.934342 9.231988 40 H 11.136054 10.171208 12.359097 11.493721 12.526814 41 H 11.131782 9.360250 12.045736 10.422736 11.726780 42 H 9.237777 8.468659 10.358264 9.676420 10.560771 43 H 2.933861 4.309151 4.265563 5.311128 5.296179 44 H 9.732512 8.151779 10.447826 8.987458 10.109505 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150551 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254315 3.315311 0.000000 34 H 9.860562 2.586414 1.779276 0.000000 35 H 8.209487 3.061821 4.262401 4.716026 0.000000 36 H 9.948451 2.505692 4.735634 4.530746 1.776280 37 H 9.061019 2.487798 4.900108 4.856850 1.774644 38 H 8.573000 4.032779 2.551117 3.470922 3.471068 39 H 10.371387 4.285236 4.506255 4.628185 3.475859 40 H 13.875750 4.519558 6.127138 4.669928 6.483464 41 H 12.857392 5.783727 6.574138 6.173505 5.530225 42 H 11.839560 4.719939 3.649176 2.548088 6.703201 43 H 6.631088 5.175624 4.582819 5.225089 5.926551 44 H 11.093447 6.855927 4.776514 5.183204 7.044357 45 H 4.584413 6.847276 5.922268 7.009768 6.633280 46 H 4.601479 5.550368 4.326323 5.843815 3.811781 47 H 2.671109 8.960847 7.679337 9.041093 8.128089 48 H 2.673001 8.033470 6.550643 8.193954 6.060842 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968042 4.812840 0.000000 39 H 3.090803 4.641436 2.413445 0.000000 40 H 5.004390 6.210147 6.009138 4.953679 0.000000 41 H 4.483355 6.254675 4.749601 2.504938 4.301251 42 H 6.199542 7.013005 4.499670 5.237228 4.204106 43 H 6.850911 5.680142 6.555624 8.257514 9.355007 44 H 7.085543 8.241593 3.658947 4.495532 6.698038 45 H 7.966145 6.713266 7.401886 9.220409 11.195453 46 H 5.504486 4.984668 4.192084 5.839704 9.393572 47 H 9.695151 8.521305 8.735852 10.632249 13.276071 48 H 7.813712 7.251161 6.270347 7.896639 11.817909 41 42 43 44 45 41 H 0.000000 42 H 6.003689 0.000000 43 H 10.426752 7.554463 0.000000 44 H 5.441007 4.163721 9.271367 0.000000 45 H 11.588568 9.308058 2.291570 10.231725 0.000000 46 H 8.329001 7.866817 4.771075 7.348418 4.296628 47 H 13.103845 11.201903 4.726095 11.404334 2.462559 48 H 10.348263 10.060816 6.330361 8.927312 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864652 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3644201710 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3100763187 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= 0.000001 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2036. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2036. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2987 209. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000138 0.000000068 -0.000000505 2 9 0.000000291 -0.000000253 0.000000151 3 9 -0.000000171 0.000000913 0.000000924 4 8 0.000000104 0.000000489 0.000000333 5 7 0.000000492 -0.000000070 0.000001092 6 7 0.000000003 0.000000380 -0.000000637 7 7 -0.000000146 -0.000000049 0.000000748 8 7 0.000000035 -0.000000457 0.000001395 9 7 -0.000000047 -0.000000077 -0.000001166 10 6 0.000000000 0.000000132 -0.000000044 11 6 -0.000000187 -0.000000048 -0.000000189 12 6 0.000000156 -0.000000336 0.000000581 13 6 -0.000000268 0.000000250 0.000000629 14 6 -0.000000283 0.000000294 -0.000000677 15 6 0.000000076 -0.000001153 -0.000000475 16 6 -0.000000054 0.000000144 0.000000364 17 6 -0.000000303 0.000000714 0.000000538 18 6 0.000000105 -0.000000242 -0.000000648 19 6 0.000000252 0.000000307 0.000000773 20 6 -0.000000251 0.000000974 0.000000647 21 6 0.000000298 0.000000079 0.000001401 22 6 0.000000468 -0.000001526 -0.000000880 23 6 -0.000000571 0.000000659 0.000000653 24 6 -0.000000001 -0.000000338 -0.000000745 25 6 0.000000612 0.000000867 0.000001819 26 6 0.000000013 -0.000000800 -0.000000952 27 6 -0.000000109 -0.000000101 -0.000000597 28 6 0.000000244 -0.000000623 -0.000000994 29 6 -0.000000298 0.000000015 -0.000000850 30 6 -0.000000069 -0.000000267 -0.000000962 31 6 -0.000000219 -0.000000237 -0.000000960 32 1 0.000000003 -0.000000103 -0.000000354 33 1 0.000000354 -0.000000393 0.000000355 34 1 0.000000447 -0.000000441 0.000000408 35 1 -0.000000429 0.000000453 -0.000000587 36 1 -0.000000394 0.000000498 -0.000000483 37 1 -0.000000338 0.000000187 -0.000000882 38 1 -0.000000135 0.000000390 0.000000559 39 1 -0.000000450 0.000000888 0.000000428 40 1 0.000000019 0.000000149 0.000000569 41 1 -0.000000537 0.000001256 0.000000741 42 1 0.000000620 -0.000000414 0.000001149 43 1 0.000000416 -0.000001285 -0.000000847 44 1 0.000000157 0.000000509 0.000001679 45 1 0.000000292 -0.000000983 -0.000001157 46 1 -0.000000225 0.000000149 -0.000000453 47 1 0.000000187 -0.000000858 -0.000001277 48 1 -0.000000298 0.000000291 -0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001819 RMS 0.000000615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000448 RMS 0.000000099 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= -3.87D-11 DEPred=-3.11D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-2.47909507D-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= 2.19664431D-03 Quartic linear search produced a step of -0.21434. Iteration 1 RMS(Cart)= 0.00001684 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 -0.00000 0.00000 0.00000 3.30849 R2 3.23879 -0.00000 -0.00000 0.00000 0.00000 3.23879 R3 2.56084 -0.00000 -0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 -0.00000 0.00000 -0.00000 2.53439 R5 2.65942 0.00000 -0.00000 0.00000 0.00000 2.65942 R6 1.84523 -0.00000 -0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 -0.00000 0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 -0.00000 0.00000 2.59875 R12 2.50164 0.00000 -0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 -0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 -0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 -0.00000 0.00000 2.19797 R16 2.94195 -0.00000 -0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 -0.00000 -0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 -0.00000 -0.00000 0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 -0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 -0.00000 -0.00000 0.00000 -0.00000 2.06146 R27 2.06595 0.00000 -0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 -0.00000 -0.00000 0.00000 -0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 -0.00000 -0.00000 -0.00000 -0.00000 2.04929 R32 2.59495 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 -0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 -0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 -0.00000 -0.00000 0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 -0.00000 -0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 0.00000 0.00000 -0.00000 0.00000 2.04292 R43 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 -0.00000 -0.00000 0.00000 0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 -0.00000 -0.00000 0.00000 0.00000 2.05021 R47 2.65100 0.00000 0.00000 -0.00000 0.00000 2.65100 R48 2.05093 -0.00000 -0.00000 0.00000 0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 -0.00000 -0.00000 0.00000 -0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-8.376879D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748931 -1.664362 2.622781 2 9 0 -3.555853 -0.969140 1.768336 3 9 0 -6.961812 -0.892995 -1.449287 4 8 0 -0.770952 0.251582 -1.224665 5 7 0 -2.109164 1.983783 0.749129 6 7 0 1.548943 -1.080078 0.259553 7 7 0 -1.832916 2.689709 -0.368513 8 7 0 -3.694798 3.487550 0.625634 9 7 0 8.590529 0.980002 -1.725804 10 6 0 -1.492862 -0.226089 -0.115077 11 6 0 -0.877929 -1.596631 0.293751 12 6 0 -1.355134 0.789130 1.047524 13 6 0 -2.971502 -0.419457 -0.464914 14 6 0 -0.803468 -2.546292 -0.903080 15 6 0 0.481907 -1.425981 0.908986 16 6 0 -3.932428 -0.776916 0.480844 17 6 0 -3.422348 -0.231635 -1.772449 18 6 0 2.645809 -0.977201 1.082639 19 6 0 -5.275403 -0.941805 0.182407 20 6 0 -4.759812 -0.387380 -2.124196 21 6 0 -3.227277 2.461625 1.316799 22 6 0 2.399119 -1.256182 2.404368 23 6 0 -5.667104 -0.739854 -1.134731 24 6 0 3.931033 -0.573820 0.499593 25 6 0 -2.812032 3.580258 -0.395631 26 6 0 5.129836 -0.655527 1.223734 27 6 0 3.964115 -0.089671 -0.816921 28 6 0 6.329475 -0.255727 0.656709 29 6 0 5.158978 0.311349 -1.394540 30 6 0 6.349580 0.232050 -0.658454 31 6 0 7.584880 0.644226 -1.247511 32 1 0 -1.542632 -2.019847 1.054497 33 1 0 -0.300456 1.052193 1.158491 34 1 0 -1.726048 0.385131 1.988274 35 1 0 -0.126065 -2.143112 -1.657126 36 1 0 -1.792347 -2.676720 -1.350634 37 1 0 -0.432890 -3.524764 -0.586491 38 1 0 -0.969623 1.204752 -1.298568 39 1 0 -2.689634 0.037785 -2.525143 40 1 0 -5.988798 -1.215308 0.951092 41 1 0 -5.101278 -0.239692 -3.142957 42 1 0 -3.649753 2.040230 2.217953 43 1 0 3.081133 -1.233067 3.242848 44 1 0 -2.880742 4.322623 -1.178497 45 1 0 5.131378 -1.047129 2.236237 46 1 0 3.035128 -0.032004 -1.374340 47 1 0 7.254517 -0.322972 1.220325 48 1 0 5.179364 0.688198 -2.412199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443487 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558917 4.266602 6.299782 0.000000 5 N 4.998824 3.442593 6.054509 2.947404 0.000000 6 N 2.562470 5.324254 8.682632 3.059108 4.796736 7 N 5.879771 4.574037 6.348970 2.793783 1.350469 8 N 7.090664 4.602951 5.845327 4.737507 2.188791 9 N 9.348449 12.788384 15.667159 9.403141 11.027977 10 C 3.819702 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120805 6.367647 2.394352 3.813486 12 C 3.595573 2.907620 6.363839 2.406878 1.443882 13 C 4.992521 2.372978 4.137125 2.422794 2.827205 14 C 3.952143 4.147228 6.399761 2.816483 4.995620 15 C 1.750777 4.153395 7.826524 2.989371 4.285521 16 C 5.224038 1.355136 3.593891 3.736508 3.319296 17 C 6.226582 3.619240 3.615195 2.750175 3.604287 18 C 2.538183 6.239460 9.936001 4.302071 5.611454 19 C 6.539886 2.339395 2.347080 4.867658 4.348023 20 C 7.383137 4.115795 2.357955 4.138650 4.572126 21 C 5.877039 3.475917 5.731619 4.168556 1.341924 22 C 1.713894 5.995717 10.129639 5.049017 5.793254 23 C 7.492604 3.596908 1.341144 4.996332 4.860665 24 C 3.977811 7.603910 11.070414 5.075728 6.564112 25 C 7.021204 5.092450 6.191999 3.991664 2.086440 26 C 4.708228 8.708395 12.385854 6.452659 7.719736 27 C 4.964736 8.000434 10.973654 4.764826 6.605788 28 C 6.082118 9.973183 13.472180 7.362947 8.731240 29 C 6.284171 9.359045 12.180599 5.932664 7.760040 30 C 6.762407 10.268874 13.382238 7.143036 8.752154 31 C 8.187730 11.653936 14.629080 8.365083 9.987765 32 H 2.799489 2.380465 6.075051 3.308997 4.055029 33 H 3.259606 3.880117 7.413361 2.557689 2.075297 34 H 3.275445 2.287053 6.392469 3.354552 2.058627 35 H 4.394590 4.987529 6.952224 2.517432 5.172427 36 H 4.824001 3.969100 5.469440 3.103880 5.121490 37 H 3.893228 4.672186 7.092069 3.844781 5.910826 38 H 5.153855 4.562926 6.350558 0.976455 2.469515 39 H 6.420448 4.494241 4.502813 2.327722 3.852883 40 H 6.956521 2.578315 2.610069 5.840513 5.032548 41 H 8.336568 5.200119 2.599406 4.761608 5.389334 42 H 5.765094 3.044221 5.746494 4.830980 2.129330 43 H 2.451461 6.803927 11.090199 6.082878 6.595902 44 H 7.966695 6.094454 6.628057 4.585490 3.127499 45 H 4.442548 8.700173 12.643263 6.964338 7.988952 46 H 4.885516 7.361771 10.034228 3.819565 5.919143 47 H 6.788877 10.843522 14.476041 8.409295 9.655136 48 H 7.107341 9.824849 12.281511 6.083349 8.049544 6 7 8 9 10 6 N 0.000000 7 N 5.103208 0.000000 8 N 6.963769 2.256432 0.000000 9 N 7.600625 10.649579 12.757207 0.000000 10 C 3.181544 2.946480 4.380445 10.282211 0.000000 11 C 2.481472 4.441093 5.821838 10.018449 1.556813 12 C 3.542387 2.417775 3.596316 10.326857 1.549606 13 C 4.625548 3.312489 4.120335 11.714473 1.531716 14 C 3.005884 5.362950 6.863236 10.067711 2.545497 15 C 1.296140 4.891760 6.455071 8.858929 2.527480 16 C 5.494207 4.140875 4.273535 12.836685 2.570995 17 C 5.437153 3.609928 4.433663 12.073916 2.543586 18 C 1.375197 5.967499 7.768279 6.859860 4.373475 19 C 6.826183 5.034096 4.723764 14.127939 3.861135 20 C 6.779563 4.595391 4.869384 13.426095 3.838689 21 C 6.039347 2.199213 1.322424 12.292810 3.504607 22 C 2.313880 6.416310 7.924816 7.771254 4.749337 23 C 7.357386 5.200960 4.985962 14.373147 4.327580 24 C 2.447094 6.680369 8.640828 5.392370 5.469677 25 C 6.416082 1.323813 1.353091 11.770687 4.038218 26 C 3.732651 7.887063 9.767138 4.832299 6.770300 27 C 2.823607 6.444500 8.575338 4.834664 5.503616 28 C 4.867316 8.737922 10.700427 3.509382 7.860374 29 C 4.207665 7.456266 9.620743 3.511748 6.795059 30 C 5.060685 8.548532 10.636574 2.592396 7.874582 31 C 6.455772 9.677371 11.782372 1.163116 9.189409 32 H 3.327602 4.928402 5.928505 10.927493 2.141950 33 H 2.962254 2.713232 4.211467 9.347405 2.162825 34 H 3.982573 3.298021 3.918899 10.980893 2.202738 35 H 2.758505 5.284886 7.046361 9.259458 2.814431 36 H 4.038092 5.455710 6.747087 11.014376 2.760776 37 H 3.258825 6.373952 7.828272 10.149534 3.496716 38 H 3.740504 1.953299 4.042314 9.572333 1.929180 39 H 5.193235 3.523879 4.778979 11.347633 2.703759 40 H 7.570605 5.853364 5.242636 14.984723 4.725327 41 H 7.517231 5.192410 5.483867 13.818883 4.710510 42 H 6.371663 3.226844 2.152264 12.903557 3.902744 43 H 3.357239 7.251067 8.662983 7.742003 5.762906 44 H 7.132972 2.102480 2.148238 11.960882 4.873178 45 H 4.091724 8.321663 10.052798 5.636732 7.076958 46 H 2.444752 5.667209 7.853602 5.657752 4.703839 47 H 5.835226 9.704746 11.608671 3.487455 8.849255 48 H 4.842005 7.573293 9.788542 3.491752 7.115567 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518801 2.522062 0.000000 14 C 1.529642 3.903105 3.068516 0.000000 15 C 1.502261 2.881081 3.850548 2.488146 0.000000 16 C 3.168107 3.068561 1.394853 3.851796 4.482292 17 C 3.550559 3.642469 1.395775 3.601663 4.884646 18 C 3.663709 4.373637 5.853219 4.278158 2.216762 19 C 4.447356 4.371850 2.449456 4.873486 5.823140 20 C 4.730515 4.799563 2.439733 4.669549 6.144469 21 C 4.799532 2.524811 3.397140 5.990154 5.388677 22 C 3.912754 4.485391 6.146255 4.781229 2.437355 23 C 5.070585 5.068838 2.795994 5.193442 6.515971 24 C 4.920836 5.486476 6.971304 5.317296 3.576346 25 C 5.569218 3.463473 4.003492 6.467337 6.133065 26 C 6.151730 6.646271 8.278825 6.580458 4.721855 27 C 5.191330 5.704634 6.952369 5.363977 4.109775 28 C 7.340056 7.765157 9.369792 7.652353 5.968852 29 C 6.552477 6.973205 8.216019 6.630113 5.495411 30 C 7.515826 7.910961 9.345827 7.677572 6.295675 31 C 8.889097 9.231035 10.638659 8.981225 7.706391 32 H 1.095297 2.815237 2.628979 2.157688 2.114854 33 H 2.845614 1.092639 3.454805 4.177582 2.610688 34 H 2.741915 1.088946 2.866470 4.219518 3.052876 35 H 2.160986 4.174180 3.533958 1.090877 2.732917 36 H 2.169506 4.237267 2.696320 1.093251 3.441288 37 H 2.165775 4.704277 4.012762 1.093144 2.734629 38 H 3.223606 2.413609 2.709345 3.775493 3.728403 39 H 3.728238 3.887076 2.129099 3.586944 4.898420 40 H 5.167058 5.049546 3.426737 5.665432 6.474270 41 H 5.611500 5.714210 3.426394 5.367367 6.999820 42 H 4.961080 2.863639 3.702412 6.235252 5.549650 43 H 4.950102 5.346886 7.144497 5.831243 3.498585 44 H 6.419996 4.446147 4.796328 7.181429 6.979358 45 H 6.339319 6.845416 8.564277 6.879331 4.850021 46 H 4.532395 5.080756 6.087428 4.612868 3.698066 47 H 8.283563 8.682898 10.364401 8.624565 6.868902 48 H 7.016652 7.394561 8.453131 6.966609 6.129121 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608742 6.747587 0.000000 19 C 1.385581 2.785609 7.972281 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418217 4.103066 6.809809 4.130981 4.722916 22 C 6.634615 7.237746 1.373191 7.995888 8.515455 23 C 2.370772 2.388284 8.606834 1.388908 1.387969 24 C 7.866105 7.703991 1.467808 9.219245 9.080188 25 C 4.583498 4.098614 7.262489 5.181831 4.745938 26 C 9.093473 9.071750 2.508739 10.461134 10.444409 27 C 8.031929 7.449364 2.476685 9.332388 8.826352 28 C 10.276634 10.049848 3.777742 11.634812 11.433417 29 C 9.346392 8.606788 3.756700 10.627015 9.970105 30 C 10.394022 9.846145 4.267506 11.714316 11.222775 31 C 11.732656 11.054490 5.696757 13.036373 12.418703 32 H 2.754103 3.837012 4.316357 3.981997 4.808252 33 H 4.122628 4.470439 3.578362 5.447831 5.721385 34 H 2.913899 4.171435 4.667897 4.197599 5.168453 35 H 4.574473 3.812155 4.068039 5.598455 4.977183 36 H 3.397575 2.968716 5.339139 4.182322 3.826921 37 H 4.575657 4.603048 4.330642 5.541914 5.561471 38 H 3.983908 2.881602 4.847929 5.033958 4.193098 39 H 3.353242 1.084438 6.520217 3.869965 2.151084 40 H 2.154525 3.869361 8.638891 1.083796 3.413688 41 H 3.845355 2.167294 8.855334 3.403135 1.084567 42 H 3.321710 4.597433 7.073042 3.959636 5.097035 43 H 7.551607 8.273532 2.218440 8.904090 9.539431 44 H 5.464866 4.624649 7.983961 5.941436 5.158428 45 H 9.236178 9.481605 2.741119 10.608035 10.829787 46 H 7.248685 6.472816 2.661149 8.503889 7.838983 47 H 11.220545 11.088755 4.656948 12.588055 12.471330 48 H 9.671660 8.674377 4.626699 10.894542 10.001351 21 22 23 24 25 21 C 0.000000 22 C 6.830902 0.000000 23 C 4.712985 8.823591 0.000000 24 C 7.818129 2.537823 9.737701 0.000000 25 C 2.087147 7.641153 5.230781 7.970364 0.000000 26 C 8.920013 3.035046 11.051850 1.402920 9.145353 27 C 7.923256 3.766518 9.658370 1.403105 7.717644 28 C 9.957470 4.416211 12.139256 2.424539 9.969420 29 C 9.072172 4.950320 10.880100 2.424688 8.672980 30 C 10.029398 5.215540 12.065328 2.799977 9.757802 31 C 11.259722 6.621169 13.324544 4.229256 10.837054 32 H 4.794833 4.235886 4.841733 5.688578 5.922451 33 H 3.252359 3.764108 6.105015 4.580782 3.887726 34 H 2.648848 4.459152 5.152735 5.927759 4.131731 35 H 6.298043 4.864044 5.739786 4.855323 6.446918 36 H 5.964630 5.803994 4.337258 6.372018 6.411050 37 H 6.875170 4.702337 5.954266 5.378799 7.495204 38 H 3.676530 5.578203 5.086714 5.514810 3.138916 39 H 4.574339 7.202071 3.376877 7.304541 4.135084 40 H 4.612980 8.512980 2.163377 9.950799 5.907873 41 H 5.540615 9.384136 2.145529 9.744868 5.232634 42 H 1.080805 6.891293 4.799902 8.200873 3.147107 43 H 7.560188 1.081076 9.794800 2.946588 8.434217 44 H 3.132076 8.475665 5.778789 8.555198 1.081067 45 H 9.111741 2.745398 11.316583 2.163512 9.562280 46 H 7.257970 4.022655 8.734261 2.146587 6.942304 47 H 10.845796 5.084066 13.141095 3.409975 10.917047 48 H 9.366006 5.891493 11.014405 3.410213 8.734584 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791790 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812623 6.127972 8.077154 7.506252 8.384047 33 H 5.692859 4.836597 6.776313 6.072251 6.942399 34 H 6.976435 6.361801 8.189945 7.671535 8.499669 35 H 6.175497 4.653186 7.112668 5.833096 6.969413 36 H 7.656972 6.333603 8.709456 7.566466 8.673582 37 H 6.515624 5.584498 7.613260 6.829179 7.753756 38 H 6.857554 5.123405 7.696294 6.194120 7.411250 39 H 8.699360 6.870708 9.568419 7.934343 9.231990 40 H 11.136055 10.171204 12.359098 11.493719 12.526813 41 H 11.131783 9.360250 12.045739 10.422737 11.726783 42 H 9.237790 8.468643 10.358276 9.676407 10.560771 43 H 2.933864 4.309145 4.265563 5.311122 5.296175 44 H 9.732525 8.151756 10.447839 8.987440 10.109504 45 H 1.085596 3.406025 2.134634 3.876695 3.391099 46 H 3.395080 1.084923 3.876588 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254320 3.315305 0.000000 34 H 9.860568 2.586407 1.779276 0.000000 35 H 8.209489 3.061822 4.262403 4.716026 0.000000 36 H 9.948452 2.505692 4.735635 4.530743 1.776280 37 H 9.061018 2.487799 4.900106 4.856846 1.774644 38 H 8.572999 4.032777 2.551117 3.470921 3.471072 39 H 10.371390 4.285241 4.506257 4.628184 3.475866 40 H 13.875750 4.519554 6.127137 4.669924 6.483460 41 H 12.857395 5.783731 6.574139 6.173501 5.530230 42 H 11.839562 4.719938 3.649173 2.548086 6.703205 43 H 6.631084 5.175625 4.582805 5.225084 5.926554 44 H 11.093448 6.855927 4.776515 5.183204 7.044364 45 H 4.584414 6.847269 5.922290 7.009789 6.633262 46 H 4.601479 5.550374 4.326296 5.843798 3.811809 47 H 2.671109 8.960843 7.679357 9.041112 8.128077 48 H 2.673001 8.033475 6.550629 8.193944 6.060861 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968048 4.812843 0.000000 39 H 3.090814 4.641445 2.413448 0.000000 40 H 5.004384 6.210142 6.009141 4.953679 0.000000 41 H 4.483364 6.254683 4.749606 2.504938 4.301251 42 H 6.199547 7.013007 4.499671 5.237229 4.204117 43 H 6.850913 5.680147 6.555611 8.257513 9.355004 44 H 7.085552 8.241598 3.658950 4.495533 6.698048 45 H 7.966127 6.713237 7.401894 9.220412 11.195454 46 H 5.504508 4.984700 4.192057 5.839702 9.393566 47 H 9.695139 8.521284 8.735860 10.632253 13.276074 48 H 7.813729 7.251183 6.270331 7.896640 11.817906 41 42 43 44 45 41 H 0.000000 42 H 6.003692 0.000000 43 H 10.426751 7.554449 0.000000 44 H 5.441011 4.163721 9.271350 0.000000 45 H 11.588569 9.308081 2.291581 10.231750 0.000000 46 H 8.329000 7.866788 4.771068 7.348377 4.296628 47 H 13.103848 11.201923 4.726098 11.404357 2.462560 48 H 10.348265 10.060795 6.330354 8.927282 4.962018 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864656 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3649087451 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3105648583 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" 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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 86. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3615 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 86. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 809 242. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000449 -0.000001238 -0.000000664 2 9 0.000000226 -0.000000272 0.000000433 3 9 -0.000000097 0.000000918 0.000000958 4 8 -0.000000374 0.000000386 0.000000276 5 7 0.000000724 0.000000083 0.000000889 6 7 0.000000187 -0.000000302 -0.000000650 7 7 0.000000210 0.000000612 0.000001602 8 7 0.000000662 0.000000698 0.000001985 9 7 -0.000000122 -0.000000091 -0.000001132 10 6 0.000000143 0.000000076 0.000000098 11 6 -0.000000204 -0.000000036 -0.000000249 12 6 -0.000000033 -0.000000092 0.000000554 13 6 0.000000109 0.000000380 0.000000245 14 6 -0.000000234 0.000000364 -0.000000586 15 6 -0.000000045 -0.000000040 -0.000000302 16 6 -0.000000133 0.000000105 0.000000365 17 6 -0.000000312 0.000000711 0.000000511 18 6 0.000000056 -0.000000561 -0.000000768 19 6 0.000000098 0.000000306 0.000000695 20 6 -0.000000309 0.000000927 0.000000757 21 6 -0.000000000 -0.000000566 0.000000957 22 6 0.000000333 -0.000000619 -0.000000766 23 6 -0.000000454 0.000000722 0.000000506 24 6 0.000000023 -0.000000529 -0.000000782 25 6 -0.000000147 -0.000000336 0.000000921 26 6 0.000000016 -0.000000634 -0.000000958 27 6 -0.000000112 -0.000000241 -0.000000638 28 6 0.000000203 -0.000000723 -0.000000944 29 6 -0.000000364 0.000000070 -0.000000806 30 6 -0.000000136 -0.000000286 -0.000000938 31 6 -0.000000047 -0.000000183 -0.000001040 32 1 0.000000072 -0.000000265 -0.000000383 33 1 0.000000236 -0.000000359 0.000000307 34 1 0.000000455 -0.000000415 0.000000452 35 1 -0.000000413 0.000000479 -0.000000589 36 1 -0.000000420 0.000000524 -0.000000465 37 1 -0.000000341 0.000000184 -0.000000898 38 1 -0.000000155 0.000000349 0.000000452 39 1 -0.000000385 0.000000911 0.000000456 40 1 0.000000025 0.000000145 0.000000602 41 1 -0.000000503 0.000001247 0.000000796 42 1 0.000000535 -0.000000429 0.000001283 43 1 0.000000401 -0.000001203 -0.000000807 44 1 0.000000160 0.000000551 0.000001736 45 1 0.000000304 -0.000000956 -0.000001124 46 1 -0.000000198 0.000000173 -0.000000442 47 1 0.000000201 -0.000000850 -0.000001279 48 1 -0.000000289 0.000000305 -0.000000628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001985 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000432 RMS 0.000000086 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= 6.09D-11 DEPred=-8.38D-12 R=-7.27D+00 Trust test=-7.27D+00 RLast= 8.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.75290628D-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= 2.19664441D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004418 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 -0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59495 -0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 -0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 -0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 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0.02595 D103 0.00897 -0.00000 0.00000 -0.00001 -0.00001 0.00896 D104 -3.11843 -0.00000 0.00000 -0.00001 -0.00001 -3.11844 D105 3.13140 -0.00000 0.00000 0.00000 0.00000 3.13140 D106 -0.00692 0.00000 0.00000 0.00000 0.00000 -0.00692 D107 -0.00747 0.00000 0.00000 0.00000 0.00000 -0.00746 D108 3.13740 0.00000 0.00000 0.00001 0.00001 3.13741 D109 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13922 -0.00000 0.00000 -0.00000 -0.00000 -3.13922 D111 3.12323 0.00000 0.00000 0.00001 0.00001 3.12324 D112 -0.01165 0.00000 0.00000 0.00000 0.00000 -0.01164 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13818 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D116 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D117 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D118 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D119 3.13304 0.00000 0.00000 0.00000 0.00000 3.13304 D120 -0.00560 0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-5.803697D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748936 -1.664406 2.622765 2 9 0 -3.555856 -0.969125 1.768339 3 9 0 -6.961810 -0.892981 -1.449289 4 8 0 -0.770956 0.251598 -1.224662 5 7 0 -2.109162 1.983785 0.749150 6 7 0 1.548945 -1.080077 0.259548 7 7 0 -1.832918 2.689722 -0.368485 8 7 0 -3.694819 3.487529 0.625654 9 7 0 8.590532 0.979995 -1.725807 10 6 0 -1.492861 -0.226081 -0.115075 11 6 0 -0.877928 -1.596627 0.293741 12 6 0 -1.355128 0.789132 1.047532 13 6 0 -2.971500 -0.419446 -0.464912 14 6 0 -0.803466 -2.546276 -0.903100 15 6 0 0.481908 -1.425987 0.908977 16 6 0 -3.932428 -0.776903 0.480846 17 6 0 -3.422345 -0.231625 -1.772447 18 6 0 2.645811 -0.977212 1.082634 19 6 0 -5.275403 -0.941790 0.182407 20 6 0 -4.759808 -0.387369 -2.124196 21 6 0 -3.227289 2.461604 1.316813 22 6 0 2.399121 -1.256213 2.404359 23 6 0 -5.667103 -0.739841 -1.134732 24 6 0 3.931035 -0.573826 0.499592 25 6 0 -2.812052 3.580251 -0.395609 26 6 0 5.129827 -0.655451 1.223762 27 6 0 3.964130 -0.089753 -0.816950 28 6 0 6.329465 -0.255652 0.656737 29 6 0 5.158993 0.311266 -1.394570 30 6 0 6.349583 0.232044 -0.658457 31 6 0 7.584883 0.644220 -1.247513 32 1 0 -1.542632 -2.019851 1.054481 33 1 0 -0.300450 1.052196 1.158491 34 1 0 -1.726032 0.385128 1.988285 35 1 0 -0.126062 -2.143089 -1.657140 36 1 0 -1.792345 -2.676696 -1.350658 37 1 0 -0.432892 -3.524751 -0.586520 38 1 0 -0.969631 1.204766 -1.298562 39 1 0 -2.689629 0.037793 -2.525141 40 1 0 -5.988801 -1.215291 0.951090 41 1 0 -5.101272 -0.239682 -3.142958 42 1 0 -3.649763 2.040197 2.217962 43 1 0 3.081135 -1.233121 3.242840 44 1 0 -2.880766 4.322621 -1.178471 45 1 0 5.131361 -1.046984 2.236292 46 1 0 3.035152 -0.032144 -1.374389 47 1 0 7.254498 -0.322834 1.220376 48 1 0 5.179388 0.688055 -2.412251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443500 0.000000 3 F 8.753989 4.686091 0.000000 4 O 4.558929 4.266601 6.299777 0.000000 5 N 4.998846 3.442578 6.054512 2.947406 0.000000 6 N 2.562469 5.324261 8.682631 3.059114 4.796739 7 N 5.879795 4.574024 6.348971 2.793788 1.350469 8 N 7.090688 4.602913 5.845296 4.737499 2.188791 9 N 9.348452 12.788388 15.667158 9.403146 11.027985 10 C 3.819712 2.890555 5.668711 1.407305 2.451575 11 C 2.841766 3.120816 6.367644 2.394352 3.813487 12 C 3.595594 2.907616 6.363844 2.406879 1.443882 13 C 4.992527 2.372978 4.137125 2.422791 2.827206 14 C 3.952136 4.147245 6.399758 2.816479 4.995620 15 C 1.750776 4.153403 7.826522 2.989377 4.285526 16 C 5.224046 1.355136 3.593890 3.736506 3.319290 17 C 6.226583 3.619240 3.615195 2.750171 3.604296 18 C 2.538183 6.239466 9.936001 4.302079 5.611460 19 C 6.539892 2.339395 2.347080 4.867655 4.348019 20 C 7.383138 4.115795 2.357955 4.138645 4.572135 21 C 5.877061 3.475879 5.731597 4.168548 1.341924 22 C 1.713894 5.995723 10.129638 5.049027 5.793265 23 C 7.492607 3.596909 1.341143 4.996328 4.860668 24 C 3.977812 7.603915 11.070415 5.075736 6.564117 25 C 7.021229 5.092420 6.191974 3.991658 2.086440 26 C 4.708227 8.708389 12.385851 6.452655 7.719701 27 C 4.964740 8.000450 10.973659 4.764849 6.605839 28 C 6.082118 9.973178 13.472176 7.362944 8.731211 29 C 6.284175 9.359058 12.180602 5.932682 7.760085 30 C 6.762410 10.268878 13.382237 7.143041 8.752161 31 C 8.187733 11.653939 14.629080 8.365089 9.987773 32 H 2.799489 2.380481 6.075047 3.308996 4.055032 33 H 3.259638 3.880119 7.413363 2.557685 2.075297 34 H 3.275458 2.287057 6.392483 3.354553 2.058628 35 H 4.394582 4.987543 6.952225 2.517430 5.172428 36 H 4.823995 3.969119 5.469436 3.103872 5.121489 37 H 3.893214 4.672204 7.092063 3.844779 5.910826 38 H 5.153875 4.562920 6.350549 0.976454 2.469519 39 H 6.420448 4.494241 4.502813 2.327718 3.852897 40 H 6.956529 2.578316 2.610067 5.840511 5.032541 41 H 8.336567 5.200119 2.599406 4.761603 5.389345 42 H 5.765111 3.044175 5.746470 4.830971 2.129329 43 H 2.451459 6.803932 11.090199 6.082891 6.595919 44 H 7.966720 6.094424 6.628028 4.585484 3.127499 45 H 4.442546 8.700159 12.643259 6.964327 7.988887 46 H 4.885520 7.361797 10.034236 3.819605 5.919236 47 H 6.788877 10.843510 14.476035 8.409286 9.655085 48 H 7.107346 9.824869 12.281517 6.083375 8.049617 6 7 8 9 10 6 N 0.000000 7 N 5.103216 0.000000 8 N 6.963772 2.256432 0.000000 9 N 7.600623 10.649592 12.757231 0.000000 10 C 3.181546 2.946483 4.380434 10.282212 0.000000 11 C 2.481473 4.441096 5.821828 10.018447 1.556813 12 C 3.542386 2.417774 3.596315 10.326858 1.549607 13 C 4.625549 3.312491 4.120313 11.714473 1.531715 14 C 3.005883 5.362952 6.863222 10.067703 2.545496 15 C 1.296141 4.891768 6.455072 8.858929 2.527482 16 C 5.494210 4.140869 4.273500 12.836687 2.570995 17 C 5.437150 3.609939 4.433649 12.073915 2.543585 18 C 1.375197 5.967510 7.768291 6.859862 4.373478 19 C 6.826185 5.034091 4.723726 14.127940 3.861135 20 C 6.779561 4.595400 4.869365 13.426093 3.838688 21 C 6.039348 2.199213 1.322424 12.292827 3.504596 22 C 2.313879 6.416325 7.924834 7.771259 4.749341 23 C 7.357386 5.200962 4.985932 14.373147 4.327580 24 C 2.447093 6.680379 8.640842 5.392371 5.469679 25 C 6.416088 1.323813 1.353091 11.770712 4.038209 26 C 3.732657 7.887031 9.767108 4.832300 6.770290 27 C 2.823598 6.444561 8.575404 4.834664 5.503631 28 C 4.867320 8.737895 10.700405 3.509382 7.860366 29 C 4.207658 7.456321 9.620807 3.511749 6.795072 30 C 5.060684 8.548543 10.636595 2.592396 7.874583 31 C 6.455771 9.677383 11.782395 1.163117 9.189411 32 H 3.327603 4.928405 5.928494 10.927492 2.141950 33 H 2.962254 2.713228 4.211473 9.347403 2.162823 34 H 3.982566 3.298021 3.918900 10.980885 2.202740 35 H 2.758503 5.284890 7.046350 9.259448 2.814432 36 H 4.038091 5.455709 6.747065 11.014367 2.760774 37 H 3.258825 6.373954 7.828257 10.149527 3.496715 38 H 3.740514 1.953305 4.042310 9.572344 1.929180 39 H 5.193230 3.523897 4.778975 11.347631 2.703758 40 H 7.570609 5.853356 5.242593 14.984726 4.725328 41 H 7.517227 5.192422 5.483854 13.818880 4.710509 42 H 6.371661 3.226844 2.152265 12.903572 3.902731 43 H 3.357240 7.251088 8.663011 7.742014 5.762912 44 H 7.132979 2.102480 2.148239 11.960912 4.873170 45 H 4.091737 8.321600 10.052732 5.636731 7.076943 46 H 2.444734 5.667319 7.853712 5.657753 4.703869 47 H 5.835233 9.704695 11.608623 3.487455 8.849242 48 H 4.841995 7.573380 9.788640 3.491753 7.115586 11 12 13 14 15 11 C 0.000000 12 C 2.547109 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529642 3.903107 3.068515 0.000000 15 C 1.502261 2.881085 3.850549 2.488144 0.000000 16 C 3.168111 3.068563 1.394853 3.851804 4.482295 17 C 3.550552 3.642474 1.395775 3.601652 4.884642 18 C 3.663710 4.373639 5.853221 4.278156 2.216762 19 C 4.447358 4.371852 2.449455 4.873491 5.823142 20 C 4.730509 4.799569 2.439733 4.669538 6.144465 21 C 4.799522 2.524810 3.397120 5.990141 5.388677 22 C 3.912754 4.485399 6.146257 4.781226 2.437354 23 C 5.070583 5.068842 2.795994 5.193440 6.515971 24 C 4.920836 5.486476 6.971306 5.317294 3.576347 25 C 5.569210 3.463471 4.003474 6.467325 6.133069 26 C 6.151737 6.646241 8.278818 6.580481 4.721860 27 C 5.191322 5.704668 6.952381 5.363944 4.109771 28 C 7.340061 7.765132 9.369786 7.652370 5.968855 29 C 6.552470 6.973233 8.216028 6.630083 5.495407 30 C 7.515825 7.910962 9.345828 7.677566 6.295675 31 C 8.889096 9.231036 10.638660 8.981218 7.706391 32 H 1.095297 2.815243 2.628976 2.157687 2.114854 33 H 2.845617 1.092639 3.454805 4.177581 2.610695 34 H 2.741917 1.088946 2.866479 4.219521 3.052874 35 H 2.160986 4.174180 3.533960 1.090877 2.732915 36 H 2.169506 4.237268 2.696318 1.093251 3.441287 37 H 2.165775 4.704278 4.012760 1.093144 2.734627 38 H 3.223607 2.413611 2.709339 3.775489 3.728412 39 H 3.728228 3.887081 2.129099 3.586925 4.898415 40 H 5.167064 5.049548 3.426738 5.665442 6.474275 41 H 5.611491 5.714216 3.426394 5.367352 6.999814 42 H 4.961067 2.863638 3.702391 6.235236 5.549647 43 H 4.950101 5.346897 7.144500 5.831237 3.498584 44 H 6.419989 4.446145 4.796311 7.181416 6.979363 45 H 6.339335 6.845364 8.564267 6.879377 4.850033 46 H 4.532379 5.080823 6.087448 4.612804 3.698056 47 H 8.283571 8.682857 10.364390 8.624595 6.868908 48 H 7.016640 7.394607 8.453146 6.966561 6.129115 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608745 6.747586 0.000000 19 C 1.385581 2.785608 7.972283 0.000000 20 C 2.760894 1.391686 8.091655 2.427681 0.000000 21 C 3.418185 4.103055 6.809817 4.130949 4.722902 22 C 6.634618 7.237746 1.373191 7.995890 8.515455 23 C 2.370772 2.388284 8.606835 1.388909 1.387969 24 C 7.866108 7.703990 1.467808 9.219247 9.080187 25 C 4.583471 4.098603 7.262503 5.181801 4.745923 26 C 9.093467 9.071744 2.508741 10.461129 10.444404 27 C 8.031941 7.449370 2.476685 9.332398 8.826356 28 C 10.276629 10.049842 3.777743 11.634807 11.433413 29 C 9.346402 8.606793 3.756700 10.627023 9.970108 30 C 10.394024 9.846143 4.267508 11.714318 11.222773 31 C 11.732658 11.054489 5.696758 13.036374 12.418701 32 H 2.754107 3.837004 4.316358 3.981998 4.808243 33 H 4.122629 4.470439 3.578367 5.447833 5.721386 34 H 2.913910 4.171447 4.667889 4.197611 5.168466 35 H 4.574481 3.812148 4.068036 5.598461 4.977178 36 H 3.397584 2.968700 5.339138 4.182329 3.826907 37 H 4.575663 4.603035 4.330641 5.541917 5.561458 38 H 3.983902 2.881596 4.847943 5.033950 4.193091 39 H 3.353242 1.084438 6.520215 3.869964 2.151084 40 H 2.154526 3.869361 8.638895 1.083796 3.413687 41 H 3.845355 2.167294 8.855331 3.403135 1.084567 42 H 3.321675 4.597419 7.073046 3.959601 5.097020 43 H 7.551610 8.273533 2.218442 8.904092 9.539432 44 H 5.464839 4.624638 7.983977 5.941406 5.158411 45 H 9.236169 9.481597 2.741122 10.608027 10.829782 46 H 7.248706 6.472829 2.661147 8.503905 7.838992 47 H 11.220535 11.088746 4.656949 12.588046 12.471322 48 H 9.671676 8.674386 4.626699 10.894554 10.001357 21 22 23 24 25 21 C 0.000000 22 C 6.830916 0.000000 23 C 4.712962 8.823592 0.000000 24 C 7.818139 2.537824 9.737702 0.000000 25 C 2.087147 7.641174 5.230757 7.970381 0.000000 26 C 8.919983 3.035042 11.051846 1.402920 9.145326 27 C 7.923312 3.766525 9.658377 1.403105 7.717713 28 C 9.957447 4.416210 12.139252 2.424540 9.969399 29 C 9.072225 4.950327 10.880105 2.424689 8.673046 30 C 10.029412 5.215544 12.065328 2.799978 9.757824 31 C 11.259739 6.621174 13.324544 4.229257 10.837078 32 H 4.794823 4.235886 4.841729 5.688579 5.922443 33 H 3.252366 3.764123 6.105017 4.580782 3.887729 34 H 2.648849 4.459149 5.152749 5.927749 4.131731 35 H 6.298032 4.864039 5.739787 4.855319 6.446909 36 H 5.964612 5.803991 4.337255 6.372015 6.411031 37 H 6.875157 4.702332 5.954261 5.378798 7.495192 38 H 3.676527 5.578220 5.086706 5.514824 3.138912 39 H 4.574336 7.202070 3.376877 7.304539 4.135083 40 H 4.612945 8.512984 2.163376 9.950803 5.907839 41 H 5.540606 9.384134 2.145529 9.744866 5.232624 42 H 1.080805 6.891304 4.799878 8.200879 3.147107 43 H 7.560211 1.081076 9.794801 2.946593 8.434246 44 H 3.132076 8.475687 5.778763 8.555216 1.081067 45 H 9.111678 2.745388 11.316579 2.163512 9.562218 46 H 7.258066 4.022663 8.734272 2.146586 6.942421 47 H 10.845749 5.084063 13.141088 3.409975 10.917001 48 H 9.366089 5.891502 11.014413 3.410213 8.734687 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812632 6.127965 8.077160 7.506246 8.384047 33 H 5.692823 4.836637 6.776282 6.072282 6.942398 34 H 6.976396 6.361823 8.189912 7.671553 8.499661 35 H 6.175518 4.653147 7.112684 5.833061 6.969404 36 H 7.656993 6.333571 8.709471 7.566435 8.673575 37 H 6.515662 5.584452 7.613289 6.829140 7.753751 38 H 6.857544 5.123449 7.696286 6.194157 7.411263 39 H 8.699354 6.870713 9.568413 7.934346 9.231988 40 H 11.136052 10.171216 12.359095 11.493728 12.526817 41 H 11.131779 9.360252 12.045734 10.422737 11.726780 42 H 9.237757 8.468692 10.358250 9.676454 10.560783 43 H 2.933857 4.309160 4.265563 5.311138 5.296185 44 H 9.732499 8.151831 10.447820 8.987513 10.109529 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395079 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254318 3.315314 0.000000 34 H 9.860560 2.586416 1.779276 0.000000 35 H 8.209479 3.061821 4.262398 4.716027 0.000000 36 H 9.948444 2.505692 4.735633 4.530750 1.776280 37 H 9.061012 2.487797 4.900107 4.856849 1.774644 38 H 8.573011 4.032778 2.551116 3.470924 3.471070 39 H 10.371388 4.285230 4.506256 4.628193 3.475852 40 H 13.875753 4.519560 6.127140 4.669937 6.483470 41 H 12.857392 5.783720 6.574140 6.173515 5.530220 42 H 11.839575 4.719924 3.649181 2.548087 6.703192 43 H 6.631095 5.175624 4.582827 5.225083 5.926547 44 H 11.093476 6.855919 4.776516 5.183204 7.044354 45 H 4.584413 6.847286 5.922228 7.009728 6.633306 46 H 4.601480 5.550360 4.326375 5.843849 3.811733 47 H 2.671109 8.960853 7.679309 9.041063 8.128105 48 H 2.673002 8.033464 6.550681 8.193980 6.060806 36 37 38 39 40 36 H 0.000000 37 H 1.775167 0.000000 38 H 3.968038 4.812840 0.000000 39 H 3.090789 4.641426 2.413445 0.000000 40 H 5.004397 6.210151 6.009133 4.953679 0.000000 41 H 4.483344 6.254664 4.749599 2.504938 4.301250 42 H 6.199527 7.012990 4.499666 5.237223 4.204077 43 H 6.850908 5.680137 6.555633 8.257515 9.355008 44 H 7.085531 8.241586 3.658945 4.495532 6.698013 45 H 7.966171 6.713308 7.401870 9.220405 11.195448 46 H 5.504448 4.984614 4.192134 5.839713 9.393584 47 H 9.695167 8.521333 8.735841 10.632244 13.276067 48 H 7.813680 7.251118 6.270385 7.896646 11.817920 41 42 43 44 45 41 H 0.000000 42 H 6.003682 0.000000 43 H 10.426750 7.554467 0.000000 44 H 5.440999 4.163721 9.271382 0.000000 45 H 11.588565 9.308016 2.291552 10.231688 0.000000 46 H 8.329004 7.866872 4.771086 7.348500 4.296628 47 H 13.103842 11.201875 4.726092 11.404311 2.462558 48 H 10.348266 10.060868 6.330374 8.927394 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488693 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864659 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3647979921 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3104540786 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= 0.000000 -0.000003 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.77D-15 for 990. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3600 834. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 990. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 1461 484. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000113 -0.000000153 -0.000000498 2 9 0.000000262 -0.000000274 0.000000183 3 9 -0.000000482 0.000000884 0.000000806 4 8 0.000000158 0.000000438 0.000000185 5 7 -0.000000126 -0.000000147 0.000000937 6 7 -0.000000281 0.000000147 -0.000000340 7 7 -0.000000054 -0.000000365 0.000000451 8 7 -0.000000095 -0.000000767 0.000000995 9 7 -0.000000329 -0.000000181 -0.000001017 10 6 -0.000000225 0.000000203 0.000000319 11 6 0.000000139 0.000000019 -0.000000316 12 6 0.000000475 -0.000000431 0.000000320 13 6 -0.000000338 0.000000312 0.000000595 14 6 -0.000000414 0.000000221 -0.000000592 15 6 0.000000123 -0.000000853 -0.000000682 16 6 0.000000202 0.000000159 0.000000493 17 6 -0.000000293 0.000000766 0.000000453 18 6 0.000000241 -0.000000348 -0.000000569 19 6 -0.000000213 0.000000317 0.000000424 20 6 -0.000000470 0.000000933 0.000000586 21 6 0.000000881 0.000000327 0.000001639 22 6 0.000000341 -0.000001376 -0.000000815 23 6 0.000000043 0.000000696 0.000001000 24 6 0.000000030 -0.000000376 -0.000000818 25 6 0.000000758 0.000001151 0.000002371 26 6 0.000000258 -0.000000711 -0.000001073 27 6 -0.000000091 -0.000000013 -0.000000625 28 6 -0.000000014 -0.000000631 -0.000001186 29 6 -0.000000123 -0.000000009 -0.000000670 30 6 -0.000000125 -0.000000309 -0.000000862 31 6 -0.000000011 -0.000000123 -0.000001135 32 1 0.000000002 -0.000000149 -0.000000241 33 1 0.000000307 -0.000000268 0.000000386 34 1 0.000000307 -0.000000523 0.000000352 35 1 -0.000000397 0.000000471 -0.000000579 36 1 -0.000000389 0.000000470 -0.000000487 37 1 -0.000000327 0.000000173 -0.000000969 38 1 -0.000000067 0.000000536 0.000000595 39 1 -0.000000407 0.000000899 0.000000456 40 1 0.000000151 0.000000139 0.000000666 41 1 -0.000000515 0.000001263 0.000000746 42 1 0.000000478 -0.000000361 0.000001132 43 1 0.000000507 -0.000001180 -0.000000865 44 1 0.000000087 0.000000491 0.000001725 45 1 0.000000308 -0.000001082 -0.000001077 46 1 -0.000000231 0.000000193 -0.000000536 47 1 0.000000194 -0.000000916 -0.000001227 48 1 -0.000000346 0.000000338 -0.000000636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002371 RMS 0.000000629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000629 RMS 0.000000113 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= -7.73D-12 DEPred=-5.80D-11 R= 1.33D-01 Trust test= 1.33D-01 RLast= 1.90D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-3.12800587D-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: 0.60370 0.39630 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001794 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 -0.00000 -0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 -0.00000 0.00000 0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 0.00000 2.72854 R9 2.53587 -0.00000 -0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 -0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 -0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 -0.00000 0.00000 2.50164 R13 2.49902 -0.00000 -0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 -0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 -0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 -0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 -0.00000 -0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 -0.00000 -0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 -0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 -0.00000 -0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 -0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 -0.00000 0.00000 0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 -0.00000 -0.00000 -0.00000 -0.00000 2.04929 R32 2.59496 -0.00000 -0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 0.00000 -0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 -0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 -0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 -0.00000 0.00000 -0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 0.00000 -0.00000 0.00000 -0.00000 2.65114 R41 2.65148 0.00000 -0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 -0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 -0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 -0.00000 -0.00000 0.00000 -0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 -0.00000 0.00000 0.00000 2.70095 A1 1.56047 0.00000 -0.00000 0.00000 -0.00000 1.56047 A2 1.86151 -0.00000 -0.00000 -0.00000 -0.00000 1.86151 A3 2.09060 -0.00000 0.00000 -0.00000 -0.00000 2.09060 A4 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 0.00000 -0.00000 0.00000 0.00000 1.95702 A7 1.78985 -0.00000 -0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 0.00000 -0.00000 0.00000 0.00000 1.87889 A10 1.90030 -0.00000 0.00000 -0.00000 -0.00000 1.90030 A11 1.93689 0.00000 0.00000 0.00000 0.00000 1.93689 A12 1.92264 -0.00000 -0.00000 -0.00000 -0.00000 1.92264 A13 1.90726 -0.00000 0.00000 -0.00000 0.00000 1.90726 A14 1.91757 -0.00000 -0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.94453 -0.00000 -0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 -0.00000 -0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 -0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88471 -0.00000 -0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 -0.00000 -0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 0.00000 0.00000 -0.00000 -0.00000 1.90272 A23 1.88349 0.00000 -0.00000 0.00000 -0.00000 1.88349 A24 1.89623 0.00000 0.00000 0.00000 0.00000 1.89623 A25 1.95500 0.00000 -0.00000 -0.00000 -0.00000 1.95500 A26 1.90749 -0.00000 0.00000 0.00000 0.00000 1.90749 A27 2.14424 -0.00000 -0.00000 -0.00000 -0.00000 2.14424 A28 2.10457 0.00000 0.00000 0.00000 0.00000 2.10457 A29 2.03435 -0.00000 0.00000 -0.00000 0.00000 2.03435 A30 1.91942 -0.00000 -0.00000 -0.00000 -0.00000 1.91942 A31 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A32 1.92369 0.00000 0.00000 0.00000 0.00000 1.92369 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89706 -0.00000 -0.00000 -0.00000 -0.00000 1.89705 A35 1.89485 -0.00000 -0.00000 -0.00000 -0.00000 1.89485 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12173 -0.00000 -0.00000 -0.00000 -0.00000 2.12173 A38 2.17768 0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04553 0.00000 -0.00000 0.00000 -0.00000 2.04553 A41 2.15577 0.00000 0.00000 0.00000 0.00000 2.15577 A42 2.13192 -0.00000 -0.00000 -0.00000 -0.00000 2.13192 A43 2.05488 0.00000 -0.00000 0.00000 -0.00000 2.05488 A44 2.09637 0.00000 0.00000 -0.00000 0.00000 2.09637 A45 2.00160 -0.00000 0.00000 -0.00000 0.00000 2.00160 A46 2.07282 -0.00000 0.00000 -0.00000 0.00000 2.07282 A47 2.20865 0.00000 -0.00000 0.00000 -0.00000 2.20865 A48 2.04913 -0.00000 -0.00000 -0.00000 -0.00000 2.04913 A49 2.11211 -0.00000 -0.00000 -0.00000 -0.00000 2.11211 A50 2.12194 0.00000 0.00000 0.00000 0.00000 2.12194 A51 2.06741 -0.00000 -0.00000 -0.00000 -0.00000 2.06741 A52 2.12322 0.00000 0.00000 -0.00000 0.00000 2.12322 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 1.92807 -0.00000 -0.00000 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2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 -0.00000 -0.00000 -0.00000 -0.00000 2.10427 A75 2.09013 0.00000 -0.00000 0.00000 0.00000 2.09013 A76 2.10304 -0.00000 -0.00000 -0.00000 -0.00000 2.10304 A77 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A78 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10278 -0.00000 -0.00000 0.00000 -0.00000 2.10278 A80 2.08972 0.00000 0.00000 -0.00000 0.00000 2.08972 A81 2.09405 -0.00000 0.00000 -0.00000 0.00000 2.09405 A82 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A83 2.09586 -0.00000 -0.00000 0.00000 -0.00000 2.09586 A84 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 A85 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D1 0.00527 -0.00000 -0.00000 -0.00001 -0.00001 0.00525 D2 -3.12107 -0.00000 -0.00000 -0.00000 -0.00000 -3.12107 D3 -0.00478 0.00000 0.00000 0.00001 0.00001 -0.00477 D4 3.12494 0.00000 -0.00000 0.00000 0.00000 3.12494 D5 -2.84355 0.00000 0.00000 0.00000 0.00001 -2.84355 D6 -0.75946 -0.00000 0.00000 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D115 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D116 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00008 D117 -0.00189 -0.00000 -0.00000 -0.00000 -0.00000 -0.00189 D118 -3.14053 -0.00000 0.00000 -0.00000 0.00000 -3.14053 D119 3.13304 -0.00000 -0.00000 -0.00000 -0.00000 3.13304 D120 -0.00560 -0.00000 -0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 -0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 -0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.648511D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748932 -1.664386 2.622771 2 9 0 -3.555851 -0.969132 1.768338 3 9 0 -6.961813 -0.892987 -1.449283 4 8 0 -0.770954 0.251592 -1.224665 5 7 0 -2.109161 1.983784 0.749140 6 7 0 1.548944 -1.080074 0.259550 7 7 0 -1.832917 2.689716 -0.368499 8 7 0 -3.694812 3.487535 0.625643 9 7 0 8.590532 0.979997 -1.725803 10 6 0 -1.492861 -0.226084 -0.115078 11 6 0 -0.877928 -1.596628 0.293743 12 6 0 -1.355129 0.789131 1.047526 13 6 0 -2.971501 -0.419450 -0.464913 14 6 0 -0.803467 -2.546283 -0.903093 15 6 0 0.481907 -1.425984 0.908980 16 6 0 -3.932427 -0.776908 0.480846 17 6 0 -3.422349 -0.231628 -1.772448 18 6 0 2.645810 -0.977206 1.082637 19 6 0 -5.275402 -0.941797 0.182410 20 6 0 -4.759813 -0.387373 -2.124193 21 6 0 -3.227283 2.461612 1.316806 22 6 0 2.399120 -1.256204 2.404362 23 6 0 -5.667105 -0.739846 -1.134728 24 6 0 3.931034 -0.573822 0.499593 25 6 0 -2.812042 3.580255 -0.395619 26 6 0 5.129830 -0.655481 1.223752 27 6 0 3.964124 -0.089719 -0.816938 28 6 0 6.329469 -0.255682 0.656727 29 6 0 5.158987 0.311301 -1.394556 30 6 0 6.349582 0.232047 -0.658454 31 6 0 7.584882 0.644222 -1.247510 32 1 0 -1.542632 -2.019849 1.054486 33 1 0 -0.300451 1.052195 1.158487 34 1 0 -1.726035 0.385129 1.988278 35 1 0 -0.126063 -2.143099 -1.657136 36 1 0 -1.792346 -2.676706 -1.350650 37 1 0 -0.432892 -3.524757 -0.586509 38 1 0 -0.969626 1.204761 -1.298566 39 1 0 -2.689635 0.037791 -2.525143 40 1 0 -5.988797 -1.215299 0.951095 41 1 0 -5.101279 -0.239685 -3.142955 42 1 0 -3.649758 2.040209 2.217957 43 1 0 3.081134 -1.233106 3.242842 44 1 0 -2.880756 4.322622 -1.178483 45 1 0 5.131367 -1.047041 2.236271 46 1 0 3.035143 -0.032086 -1.374369 47 1 0 7.254505 -0.322890 1.220357 48 1 0 5.179379 0.688114 -2.412228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443489 0.000000 3 F 8.753985 4.686091 0.000000 4 O 4.558924 4.266601 6.299781 0.000000 5 N 4.998833 3.442584 6.054510 2.947405 0.000000 6 N 2.562469 5.324254 8.682631 3.059110 4.796733 7 N 5.879782 4.574029 6.348970 2.793785 1.350469 8 N 7.090674 4.602927 5.845305 4.737501 2.188791 9 N 9.348451 12.788383 15.667161 9.403144 11.027981 10 C 3.819707 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120809 6.367645 2.394352 3.813485 12 C 3.595582 2.907617 6.363842 2.406878 1.443882 13 C 4.992523 2.372978 4.137125 2.422793 2.827205 14 C 3.952139 4.147236 6.399760 2.816481 4.995620 15 C 1.750776 4.153396 7.826522 2.989375 4.285522 16 C 5.224039 1.355136 3.593890 3.736508 3.319292 17 C 6.226582 3.619240 3.615195 2.750175 3.604291 18 C 2.538183 6.239459 9.936001 4.302076 5.611456 19 C 6.539885 2.339395 2.347080 4.867657 4.348021 20 C 7.383136 4.115795 2.357955 4.138650 4.572131 21 C 5.877048 3.475894 5.731604 4.168551 1.341924 22 C 1.713894 5.995716 10.129637 5.049025 5.793261 23 C 7.492603 3.596909 1.341143 4.996332 4.860666 24 C 3.977811 7.603909 11.070415 5.075733 6.564113 25 C 7.021215 5.092433 6.191986 3.991661 2.086440 26 C 4.708228 8.708387 12.385853 6.452657 7.719713 27 C 4.964738 8.000440 10.973659 4.764839 6.605816 28 C 6.082118 9.973176 13.472178 7.362945 8.731221 29 C 6.284174 9.359050 12.180603 5.932674 7.760065 30 C 6.762409 10.268873 13.382239 7.143039 8.752156 31 C 8.187732 11.653935 14.629082 8.365087 9.987768 32 H 2.799489 2.380471 6.075046 3.308996 4.055029 33 H 3.259623 3.880118 7.413362 2.557685 2.075297 34 H 3.275447 2.287055 6.392477 3.354552 2.058628 35 H 4.394586 4.987536 6.952227 2.517431 5.172427 36 H 4.823998 3.969111 5.469439 3.103875 5.121489 37 H 3.893221 4.672194 7.092066 3.844780 5.910825 38 H 5.153865 4.562923 6.350556 0.976455 2.469517 39 H 6.420449 4.494241 4.502813 2.327722 3.852891 40 H 6.956521 2.578316 2.610068 5.840513 5.032544 41 H 8.336566 5.200119 2.599406 4.761607 5.389340 42 H 5.765099 3.044192 5.746476 4.830974 2.129330 43 H 2.451460 6.803927 11.090198 6.082888 6.595915 44 H 7.966707 6.094437 6.628041 4.585486 3.127499 45 H 4.442548 8.700160 12.643260 6.964332 7.988911 46 H 4.885518 7.361784 10.034235 3.819589 5.919196 47 H 6.788877 10.843511 14.476038 8.409290 9.655104 48 H 7.107344 9.824859 12.281518 6.083364 8.049586 6 7 8 9 10 6 N 0.000000 7 N 5.103209 0.000000 8 N 6.963766 2.256432 0.000000 9 N 7.600624 10.649586 12.757222 0.000000 10 C 3.181543 2.946481 4.380436 10.282211 0.000000 11 C 2.481472 4.441094 5.821830 10.018448 1.556813 12 C 3.542382 2.417774 3.596315 10.326855 1.549607 13 C 4.625548 3.312489 4.120318 11.714474 1.531716 14 C 3.005885 5.362951 6.863226 10.067707 2.545497 15 C 1.296140 4.891763 6.455070 8.858929 2.527481 16 C 5.494206 4.140871 4.273511 12.836686 2.570995 17 C 5.437152 3.609933 4.433650 12.073918 2.543586 18 C 1.375197 5.967504 7.768284 6.859861 4.373477 19 C 6.826182 5.034093 4.723738 14.127940 3.861135 20 C 6.779563 4.595396 4.869368 13.426098 3.838689 21 C 6.039343 2.199213 1.322424 12.292819 3.504600 22 C 2.313879 6.416321 7.924828 7.771257 4.749340 23 C 7.357385 5.200961 4.985940 14.373149 4.327580 24 C 2.447093 6.680374 8.640835 5.392371 5.469678 25 C 6.416082 1.323813 1.353091 11.770702 4.038212 26 C 3.732655 7.887043 9.767119 4.832300 6.770294 27 C 2.823601 6.444535 8.575376 4.834664 5.503625 28 C 4.867319 8.737906 10.700413 3.509382 7.860369 29 C 4.207660 7.456297 9.620781 3.511749 6.795066 30 C 5.060684 8.548538 10.636585 2.592397 7.874583 31 C 6.455771 9.677378 11.782386 1.163117 9.189410 32 H 3.327603 4.928402 5.928495 10.927493 2.141949 33 H 2.962249 2.713229 4.211471 9.347401 2.162824 34 H 3.982563 3.298021 3.918900 10.980885 2.202739 35 H 2.758506 5.284888 7.046353 9.259453 2.814432 36 H 4.038093 5.455709 6.747072 11.014371 2.760775 37 H 3.258828 6.373953 7.828261 10.149531 3.496716 38 H 3.740506 1.953302 4.042311 9.572338 1.929180 39 H 5.193234 3.523888 4.778972 11.347636 2.703759 40 H 7.570605 5.853359 5.242608 14.984724 4.725327 41 H 7.517231 5.192417 5.483854 13.818887 4.710510 42 H 6.371657 3.226844 2.152265 12.903564 3.902735 43 H 3.357239 7.251084 8.663003 7.742011 5.762911 44 H 7.132972 2.102480 2.148238 11.960900 4.873172 45 H 4.091732 8.321624 10.052757 5.636732 7.076949 46 H 2.444741 5.667273 7.853666 5.657752 4.703857 47 H 5.835230 9.704715 11.608642 3.487455 8.849247 48 H 4.841999 7.573344 9.788600 3.491753 7.115578 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881081 3.850548 2.488145 0.000000 16 C 3.168108 3.068562 1.394853 3.851800 4.482292 17 C 3.550556 3.642472 1.395775 3.601659 4.884645 18 C 3.663709 4.373636 5.853220 4.278158 2.216762 19 C 4.447356 4.371851 2.449456 4.873489 5.823139 20 C 4.730512 4.799567 2.439733 4.669545 6.144467 21 C 4.799525 2.524810 3.397126 5.990146 5.388674 22 C 3.912754 4.485396 6.146256 4.781226 2.437355 23 C 5.070583 5.068840 2.795994 5.193442 6.515970 24 C 4.920836 5.486473 6.971305 5.317295 3.576347 25 C 5.569213 3.463472 4.003482 6.467331 6.133066 26 C 6.151734 6.646251 8.278820 6.580472 4.721858 27 C 5.191325 5.704651 6.952376 5.363959 4.109773 28 C 7.340059 7.765140 9.369789 7.652363 5.968854 29 C 6.552472 6.973219 8.216025 6.630096 5.495408 30 C 7.515826 7.910959 9.345828 7.677569 6.295675 31 C 8.889096 9.231034 10.638660 8.981222 7.706391 32 H 1.095297 2.815239 2.628976 2.157687 2.114854 33 H 2.845615 1.092639 3.454805 4.177581 2.610691 34 H 2.741915 1.088946 2.866475 4.219519 3.052871 35 H 2.160986 4.174180 3.533961 1.090877 2.732916 36 H 2.169506 4.237267 2.696320 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709344 3.775491 3.728407 39 H 3.728233 3.887079 2.129099 3.586936 4.898419 40 H 5.167060 5.049547 3.426738 5.665437 6.474270 41 H 5.611495 5.714214 3.426394 5.367361 6.999818 42 H 4.961070 2.863639 3.702397 6.235241 5.549645 43 H 4.950102 5.346894 7.144500 5.831238 3.498585 44 H 6.419991 4.446146 4.796318 7.181422 6.979360 45 H 6.339329 6.845383 8.564271 6.879359 4.850028 46 H 4.532385 5.080793 6.087441 4.612831 3.698060 47 H 8.283568 8.682871 10.364394 8.624583 6.868905 48 H 7.016645 7.394586 8.453141 6.966582 6.129117 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608742 6.747588 0.000000 19 C 1.385581 2.785608 7.972281 0.000000 20 C 2.760894 1.391686 8.091657 2.427681 0.000000 21 C 3.418197 4.103057 6.809811 4.130961 4.722905 22 C 6.634615 7.237748 1.373191 7.995887 8.515456 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866105 7.703993 1.467808 9.219245 9.080189 25 C 4.583483 4.098607 7.262495 5.181815 4.745930 26 C 9.093468 9.071749 2.508740 10.461129 10.444408 27 C 8.031935 7.449370 2.476685 9.332394 8.826357 28 C 10.276629 10.049846 3.777743 11.634808 11.433417 29 C 9.346397 8.606794 3.756700 10.627020 9.970110 30 C 10.394022 9.846147 4.267507 11.714317 11.222777 31 C 11.732657 11.054492 5.696758 13.036374 12.418706 32 H 2.754103 3.837007 4.316358 3.981995 4.808246 33 H 4.122628 4.470439 3.578362 5.447832 5.721386 34 H 2.913905 4.171442 4.667888 4.197606 5.168461 35 H 4.574478 3.812154 4.068038 5.598460 4.977184 36 H 3.397581 2.968708 5.339139 4.182327 3.826915 37 H 4.575660 4.603042 4.330642 5.541915 5.561465 38 H 3.983906 2.881602 4.847936 5.033955 4.193098 39 H 3.353242 1.084438 6.520219 3.869964 2.151084 40 H 2.154526 3.869361 8.638891 1.083796 3.413688 41 H 3.845355 2.167294 8.855334 3.403135 1.084567 42 H 3.321687 4.597422 7.073042 3.959612 5.097023 43 H 7.551607 8.273535 2.218441 8.904089 9.539433 44 H 5.464850 4.624642 7.983969 5.941419 5.158418 45 H 9.236170 9.481602 2.741121 10.608028 10.829785 46 H 7.248697 6.472826 2.661148 8.503899 7.838992 47 H 11.220537 11.088752 4.656949 12.588048 12.471328 48 H 9.671669 8.674386 4.626699 10.894549 10.001358 21 22 23 24 25 21 C 0.000000 22 C 6.830911 0.000000 23 C 4.712969 8.823591 0.000000 24 C 7.818133 2.537824 9.737702 0.000000 25 C 2.087147 7.641167 5.230768 7.970372 0.000000 26 C 8.919992 3.035043 11.051848 1.402920 9.145335 27 C 7.923287 3.766523 9.658375 1.403105 7.717684 28 C 9.957454 4.416210 12.139254 2.424540 9.969406 29 C 9.072202 4.950325 10.880105 2.424688 8.673018 30 C 10.029404 5.215543 12.065329 2.799977 9.757814 31 C 11.259731 6.621172 13.324546 4.229256 10.837068 32 H 4.794825 4.235886 4.841729 5.688578 5.922445 33 H 3.252363 3.764119 6.105016 4.580779 3.887727 34 H 2.648849 4.459148 5.152743 5.927749 4.131731 35 H 6.298036 4.864041 5.739789 4.855321 6.446913 36 H 5.964619 5.803992 4.337258 6.372017 6.411039 37 H 6.875161 4.702332 5.954264 5.378799 7.495197 38 H 3.676528 5.578213 5.086713 5.514816 3.138914 39 H 4.574335 7.202073 3.376877 7.304543 4.135083 40 H 4.612958 8.512979 2.163377 9.950799 5.907855 41 H 5.540607 9.384136 2.145529 9.744870 5.232629 42 H 1.080805 6.891299 4.799884 8.200874 3.147107 43 H 7.560204 1.081076 9.794800 2.946591 8.434238 44 H 3.132076 8.475680 5.778775 8.555208 1.081067 45 H 9.111701 2.745392 11.316580 2.163512 9.562241 46 H 7.258025 4.022660 8.734269 2.146587 6.942372 47 H 10.845766 5.084065 13.141091 3.409975 10.917018 48 H 9.366054 5.891499 11.014413 3.410213 8.734644 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812628 6.127968 8.077157 7.506248 8.384047 33 H 5.692835 4.836617 6.776292 6.072266 6.942395 34 H 6.976407 6.361810 8.189922 7.671542 8.499660 35 H 6.175511 4.653163 7.112678 5.833076 6.969409 36 H 7.656985 6.333585 8.709466 7.566448 8.673579 37 H 6.515648 5.584472 7.613278 6.829157 7.753754 38 H 6.857547 5.123429 7.696288 6.194141 7.411256 39 H 8.699360 6.870715 9.568419 7.934349 9.231993 40 H 11.136050 10.171210 12.359094 11.493724 12.526814 41 H 11.131784 9.360255 12.045739 10.422742 11.726785 42 H 9.237767 8.468670 10.358258 9.676433 10.560776 43 H 2.933860 4.309155 4.265563 5.311133 5.296182 44 H 9.732508 8.151800 10.447827 8.987483 10.109519 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254316 3.315310 0.000000 34 H 9.860560 2.586411 1.779276 0.000000 35 H 8.209484 3.061822 4.262399 4.716025 0.000000 36 H 9.948448 2.505693 4.735633 4.530747 1.776280 37 H 9.061016 2.487798 4.900106 4.856846 1.774644 38 H 8.573005 4.032777 2.551113 3.470921 3.471072 39 H 10.371393 4.285235 4.506256 4.628190 3.475862 40 H 13.875751 4.519554 6.127139 4.669931 6.483466 41 H 12.857398 5.783724 6.574140 6.173509 5.530228 42 H 11.839568 4.719927 3.649179 2.548087 6.703196 43 H 6.631091 5.175624 4.582822 5.225083 5.926549 44 H 11.093465 6.855921 4.776515 5.183204 7.044359 45 H 4.584413 6.847279 5.922251 7.009749 6.633289 46 H 4.601479 5.550366 4.326339 5.843824 3.811765 47 H 2.671109 8.960849 7.679326 9.041079 8.128094 48 H 2.673002 8.033468 6.550657 8.193962 6.060829 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812842 0.000000 39 H 3.090802 4.641437 2.413450 0.000000 40 H 5.004392 6.210145 6.009139 4.953679 0.000000 41 H 4.483355 6.254674 4.749606 2.504938 4.301250 42 H 6.199534 7.012995 4.499668 5.237223 4.204091 43 H 6.850909 5.680138 6.555626 8.257518 9.355003 44 H 7.085540 8.241591 3.658947 4.495531 6.698029 45 H 7.966154 6.713280 7.401878 9.220412 11.195447 46 H 5.504473 4.984650 4.192101 5.839713 9.393576 47 H 9.695156 8.521314 8.735847 10.632252 13.276067 48 H 7.813701 7.251146 6.270361 7.896648 11.817914 41 42 43 44 45 41 H 0.000000 42 H 6.003683 0.000000 43 H 10.426753 7.554461 0.000000 44 H 5.441004 4.163721 9.271373 0.000000 45 H 11.588569 9.308039 2.291563 10.231712 0.000000 46 H 8.329007 7.866836 4.771080 7.348449 4.296628 47 H 13.103848 11.201892 4.726094 11.404329 2.462559 48 H 10.348271 10.060837 6.330367 8.927349 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864660 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3651073348 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3107634138 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 976. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 809 242. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000405 -0.000001251 -0.000000582 2 9 0.000000191 -0.000000265 0.000000363 3 9 -0.000000306 0.000000898 0.000000880 4 8 -0.000000287 0.000000357 0.000000202 5 7 0.000000222 -0.000000051 0.000000917 6 7 0.000000010 -0.000000425 -0.000000532 7 7 0.000000316 0.000000458 0.000001349 8 7 0.000000638 0.000000397 0.000001862 9 7 -0.000000179 -0.000000124 -0.000001103 10 6 -0.000000012 0.000000128 0.000000209 11 6 -0.000000092 -0.000000024 -0.000000310 12 6 0.000000252 -0.000000169 0.000000461 13 6 -0.000000036 0.000000347 0.000000265 14 6 -0.000000291 0.000000319 -0.000000571 15 6 0.000000097 0.000000066 -0.000000503 16 6 0.000000064 0.000000122 0.000000406 17 6 -0.000000260 0.000000737 0.000000539 18 6 0.000000045 -0.000000626 -0.000000778 19 6 -0.000000048 0.000000306 0.000000611 20 6 -0.000000332 0.000000937 0.000000676 21 6 0.000000288 -0.000000343 0.000001100 22 6 0.000000265 -0.000000585 -0.000000671 23 6 -0.000000201 0.000000730 0.000000700 24 6 0.000000068 -0.000000484 -0.000000787 25 6 -0.000000125 -0.000000053 0.000001183 26 6 0.000000238 -0.000000695 -0.000001009 27 6 -0.000000110 -0.000000051 -0.000000705 28 6 0.000000099 -0.000000590 -0.000001233 29 6 -0.000000030 0.000000011 -0.000000648 30 6 0.000000003 -0.000000255 -0.000000987 31 6 -0.000000417 -0.000000275 -0.000000891 32 1 0.000000058 -0.000000240 -0.000000320 33 1 0.000000264 -0.000000332 0.000000373 34 1 0.000000349 -0.000000443 0.000000412 35 1 -0.000000412 0.000000475 -0.000000573 36 1 -0.000000397 0.000000511 -0.000000455 37 1 -0.000000335 0.000000186 -0.000000934 38 1 -0.000000140 0.000000409 0.000000485 39 1 -0.000000380 0.000000919 0.000000475 40 1 0.000000076 0.000000137 0.000000647 41 1 -0.000000512 0.000001253 0.000000780 42 1 0.000000506 -0.000000396 0.000001188 43 1 0.000000443 -0.000001134 -0.000000814 44 1 0.000000137 0.000000543 0.000001744 45 1 0.000000290 -0.000000997 -0.000001098 46 1 -0.000000207 0.000000147 -0.000000480 47 1 0.000000136 -0.000000870 -0.000001248 48 1 -0.000000350 0.000000282 -0.000000593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001862 RMS 0.000000596 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 0.000000061 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= -1.86D-11 DEPred=-4.65D-11 R= 4.01D-01 Trust test= 4.01D-01 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-9.20363431D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664425D-03 Quartic linear search produced a step of -0.31147. Iteration 1 RMS(Cart)= 0.00000719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 -0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 -0.00000 0.00000 -0.00000 3.23879 R3 2.56084 0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 0.00000 -0.00000 0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 -0.00000 0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 -0.00000 0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 -0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 0.00000 -0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 -0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 -0.00000 0.00000 0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 0.00000 0.00000 -0.00000 0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 0.00000 0.00000 -0.00000 0.00000 2.92833 R18 2.89452 -0.00000 -0.00000 0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 -0.00000 0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 -0.00000 0.00000 2.83886 R21 2.06981 -0.00000 -0.00000 0.00000 -0.00000 2.06981 R22 2.06479 -0.00000 -0.00000 0.00000 0.00000 2.06479 R23 2.05781 0.00000 -0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 -0.00000 -0.00000 0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 -0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 -0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 -0.00000 0.00000 0.00000 2.06574 R29 2.61837 0.00000 -0.00000 0.00000 -0.00000 2.61837 R30 2.62991 -0.00000 -0.00000 0.00000 -0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59495 0.00000 0.00000 0.00000 0.00000 2.59495 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 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1.56047 A2 1.86151 0.00000 0.00000 -0.00000 -0.00000 1.86151 A3 2.09060 0.00000 0.00000 0.00000 0.00000 2.09060 A4 1.91176 -0.00000 -0.00000 0.00000 -0.00000 1.91176 A5 2.26832 -0.00000 -0.00000 0.00000 0.00000 2.26832 A6 1.95702 -0.00000 -0.00000 0.00000 0.00000 1.95702 A7 1.78985 0.00000 0.00000 -0.00000 0.00000 1.78985 A8 1.78952 -0.00000 -0.00000 0.00000 -0.00000 1.78952 A9 1.87889 0.00000 -0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 -0.00000 -0.00000 0.00000 -0.00000 1.93689 A12 1.92264 -0.00000 0.00000 -0.00000 0.00000 1.92264 A13 1.90726 0.00000 -0.00000 0.00000 -0.00000 1.90726 A14 1.91757 0.00000 0.00000 -0.00000 0.00000 1.91757 A15 1.93940 -0.00000 -0.00000 0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 -0.00000 0.00000 1.94453 A17 1.85756 -0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 -0.00000 -0.00000 0.00000 -0.00000 1.92505 A19 1.91038 0.00000 -0.00000 0.00000 -0.00000 1.91038 A20 1.88470 -0.00000 0.00000 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2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04553 -0.00000 0.00000 -0.00000 -0.00000 2.04553 A41 2.15577 -0.00000 -0.00000 -0.00000 -0.00000 2.15577 A42 2.13192 0.00000 0.00000 -0.00000 0.00000 2.13192 A43 2.05488 -0.00000 0.00000 0.00000 0.00000 2.05488 A44 2.09637 0.00000 -0.00000 0.00000 -0.00000 2.09637 A45 2.00160 0.00000 -0.00000 -0.00000 -0.00000 2.00160 A46 2.07282 -0.00000 -0.00000 0.00000 -0.00000 2.07282 A47 2.20865 -0.00000 0.00000 0.00000 0.00000 2.20865 A48 2.04913 -0.00000 0.00000 -0.00000 0.00000 2.04913 A49 2.11211 -0.00000 0.00000 -0.00000 0.00000 2.11211 A50 2.12194 0.00000 -0.00000 0.00000 -0.00000 2.12194 A51 2.06741 0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12322 0.00000 -0.00000 0.00000 0.00000 2.12322 A53 2.09256 -0.00000 -0.00000 0.00000 -0.00000 2.09256 A54 1.92807 0.00000 0.00000 -0.00000 -0.00000 1.92807 A55 2.14073 -0.00000 -0.00000 0.00000 -0.00000 2.14073 A56 2.21437 -0.00000 0.00000 -0.00000 0.00000 2.21437 A57 1.92199 -0.00000 0.00000 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0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 -0.00000 0.00000 -0.00000 -3.14053 D119 3.13304 0.00000 0.00000 -0.00000 0.00000 3.13304 D120 -0.00560 0.00000 0.00000 -0.00000 0.00000 -0.00560 D121 0.00336 0.00000 -0.00000 0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 0.00000 -0.00000 0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.051661D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664386 2.622770 2 9 0 -3.555854 -0.969134 1.768336 3 9 0 -6.961810 -0.892988 -1.449290 4 8 0 -0.770954 0.251595 -1.224662 5 7 0 -2.109165 1.983784 0.749145 6 7 0 1.548945 -1.080075 0.259550 7 7 0 -1.832921 2.689718 -0.368493 8 7 0 -3.694814 3.487536 0.625653 9 7 0 8.590533 0.979990 -1.725808 10 6 0 -1.492861 -0.226083 -0.115076 11 6 0 -0.877928 -1.596627 0.293743 12 6 0 -1.355131 0.789131 1.047530 13 6 0 -2.971501 -0.419449 -0.464914 14 6 0 -0.803466 -2.546280 -0.903095 15 6 0 0.481908 -1.425983 0.908980 16 6 0 -3.932428 -0.776909 0.480844 17 6 0 -3.422346 -0.231627 -1.772449 18 6 0 2.645811 -0.977206 1.082636 19 6 0 -5.275402 -0.941798 0.182405 20 6 0 -4.759809 -0.387372 -2.124197 21 6 0 -3.227286 2.461611 1.316812 22 6 0 2.399120 -1.256200 2.404362 23 6 0 -5.667103 -0.739847 -1.134733 24 6 0 3.931035 -0.573823 0.499592 25 6 0 -2.812047 3.580256 -0.395611 26 6 0 5.129830 -0.655471 1.223754 27 6 0 3.964127 -0.089732 -0.816943 28 6 0 6.329468 -0.255673 0.656729 29 6 0 5.158990 0.311286 -1.394563 30 6 0 6.349583 0.232043 -0.658457 31 6 0 7.584883 0.644216 -1.247514 32 1 0 -1.542631 -2.019849 1.054486 33 1 0 -0.300454 1.052196 1.158492 34 1 0 -1.726039 0.385127 1.988281 35 1 0 -0.126062 -2.143095 -1.657136 36 1 0 -1.792345 -2.676703 -1.350651 37 1 0 -0.432890 -3.524754 -0.586512 38 1 0 -0.969628 1.204764 -1.298562 39 1 0 -2.689631 0.037794 -2.525142 40 1 0 -5.988799 -1.215302 0.951089 41 1 0 -5.101274 -0.239684 -3.142959 42 1 0 -3.649760 2.040207 2.217963 43 1 0 3.081134 -1.233101 3.242843 44 1 0 -2.880761 4.322624 -1.178474 45 1 0 5.131365 -1.047021 2.236278 46 1 0 3.035147 -0.032106 -1.374377 47 1 0 7.254504 -0.322873 1.220362 48 1 0 5.179383 0.688090 -2.412238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443493 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558923 4.266601 6.299780 0.000000 5 N 4.998834 3.442584 6.054511 2.947405 0.000000 6 N 2.562469 5.324257 8.682631 3.059111 4.796738 7 N 5.879783 4.574028 6.348969 2.793786 1.350469 8 N 7.090675 4.602928 5.845310 4.737503 2.188791 9 N 9.348451 12.788387 15.667160 9.403145 11.027988 10 C 3.819707 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367645 2.394352 3.813486 12 C 3.595583 2.907617 6.363842 2.406878 1.443882 13 C 4.992524 2.372978 4.137125 2.422793 2.827205 14 C 3.952139 4.147237 6.399758 2.816482 4.995620 15 C 1.750776 4.153399 7.826523 2.989374 4.285523 16 C 5.224041 1.355136 3.593891 3.736507 3.319292 17 C 6.226582 3.619240 3.615195 2.750174 3.604292 18 C 2.538183 6.239463 9.936001 4.302076 5.611459 19 C 6.539888 2.339395 2.347080 4.867657 4.348021 20 C 7.383137 4.115795 2.357955 4.138649 4.572132 21 C 5.877049 3.475894 5.731608 4.168552 1.341924 22 C 1.713894 5.995720 10.129638 5.049023 5.793261 23 C 7.492605 3.596909 1.341143 4.996331 4.860667 24 C 3.977812 7.603913 11.070415 5.075733 6.564118 25 C 7.021216 5.092432 6.191985 3.991662 2.086440 26 C 4.708228 8.708390 12.385852 6.452655 7.719712 27 C 4.964739 8.000446 10.973658 4.764843 6.605828 28 C 6.082118 9.973179 13.472178 7.362944 8.731222 29 C 6.284174 9.359055 12.180602 5.932677 7.760077 30 C 6.762409 10.268877 13.382238 7.143040 8.752163 31 C 8.187732 11.653939 14.629081 8.365088 9.987775 32 H 2.799489 2.380473 6.075048 3.308996 4.055030 33 H 3.259623 3.880118 7.413362 2.557685 2.075297 34 H 3.275449 2.287056 6.392478 3.354552 2.058627 35 H 4.394586 4.987536 6.952224 2.517432 5.172428 36 H 4.823998 3.969110 5.469437 3.103876 5.121489 37 H 3.893221 4.672195 7.092064 3.844780 5.910826 38 H 5.153865 4.562923 6.350553 0.976454 2.469518 39 H 6.420448 4.494241 4.502813 2.327721 3.852892 40 H 6.956524 2.578316 2.610068 5.840512 5.032543 41 H 8.336566 5.200119 2.599406 4.761606 5.389341 42 H 5.765101 3.044193 5.746482 4.830975 2.129330 43 H 2.451460 6.803930 11.090199 6.082886 6.595914 44 H 7.966708 6.094435 6.628041 4.585487 3.127499 45 H 4.442547 8.700162 12.643260 6.964329 7.988906 46 H 4.885519 7.361791 10.034235 3.819595 5.919214 47 H 6.788877 10.843513 14.476037 8.409288 9.655102 48 H 7.107344 9.824865 12.281517 6.083369 8.049603 6 7 8 9 10 6 N 0.000000 7 N 5.103214 0.000000 8 N 6.963771 2.256432 0.000000 9 N 7.600624 10.649595 12.757230 0.000000 10 C 3.181545 2.946482 4.380438 10.282213 0.000000 11 C 2.481472 4.441094 5.821832 10.018448 1.556813 12 C 3.542386 2.417774 3.596316 10.326861 1.549607 13 C 4.625549 3.312489 4.120322 11.714475 1.531716 14 C 3.005883 5.362952 6.863228 10.067704 2.545497 15 C 1.296140 4.891764 6.455072 8.858929 2.527481 16 C 5.494208 4.140870 4.273514 12.836688 2.570995 17 C 5.437152 3.609934 4.433656 12.073917 2.543586 18 C 1.375197 5.967507 7.768287 6.859861 4.373477 19 C 6.826184 5.034092 4.723741 14.127941 3.861135 20 C 6.779562 4.595395 4.869374 13.426095 3.838689 21 C 6.039348 2.199213 1.322424 12.292827 3.504601 22 C 2.313879 6.416320 7.924826 7.771258 4.749340 23 C 7.357386 5.200961 4.985945 14.373148 4.327580 24 C 2.447093 6.680378 8.640839 5.392371 5.469679 25 C 6.416086 1.323813 1.353091 11.770711 4.038213 26 C 3.732655 7.887042 9.767117 4.832299 6.770294 27 C 2.823601 6.444549 8.575389 4.834664 5.503628 28 C 4.867319 8.737906 10.700412 3.509381 7.860369 29 C 4.207660 7.456311 9.620794 3.511748 6.795070 30 C 5.060684 8.548545 10.636592 2.592396 7.874584 31 C 6.455771 9.677386 11.782393 1.163117 9.189411 32 H 3.327603 4.928403 5.928497 10.927492 2.141950 33 H 2.962254 2.713230 4.211470 9.347409 2.162824 34 H 3.982568 3.298021 3.918900 10.980891 2.202739 35 H 2.758504 5.284889 7.046355 9.259450 2.814432 36 H 4.038092 5.455709 6.747074 11.014368 2.760775 37 H 3.258826 6.373953 7.828263 10.149526 3.496716 38 H 3.740510 1.953303 4.042313 9.572343 1.929180 39 H 5.193233 3.523889 4.778977 11.347633 2.703758 40 H 7.570607 5.853358 5.242610 14.984726 4.725327 41 H 7.517229 5.192417 5.483861 13.818882 4.710510 42 H 6.371662 3.226844 2.152265 12.903572 3.902736 43 H 3.357239 7.251082 8.663000 7.742011 5.762910 44 H 7.132977 2.102480 2.148238 11.960910 4.873173 45 H 4.091734 8.321618 10.052749 5.636731 7.076947 46 H 2.444739 5.667293 7.853685 5.657752 4.703862 47 H 5.835231 9.704713 11.608637 3.487455 8.849246 48 H 4.841998 7.573363 9.788619 3.491752 7.115583 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529643 3.903106 3.068515 0.000000 15 C 1.502261 2.881083 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482293 17 C 3.550555 3.642472 1.395775 3.601657 4.884644 18 C 3.663710 4.373639 5.853221 4.278157 2.216762 19 C 4.447356 4.371851 2.449456 4.873488 5.823140 20 C 4.730511 4.799567 2.439733 4.669542 6.144467 21 C 4.799526 2.524810 3.397128 5.990147 5.388676 22 C 3.912754 4.485396 6.146256 4.781227 2.437355 23 C 5.070583 5.068841 2.795994 5.193440 6.515971 24 C 4.920836 5.486477 6.971306 5.317294 3.576347 25 C 5.569213 3.463472 4.003482 6.467331 6.133068 26 C 6.151735 6.646251 8.278820 6.580474 4.721859 27 C 5.191324 5.704661 6.952379 5.363953 4.109772 28 C 7.340060 7.765141 9.369788 7.652364 5.968854 29 C 6.552472 6.973229 8.216027 6.630091 5.495408 30 C 7.515826 7.910965 9.345829 7.677567 6.295675 31 C 8.889096 9.231039 10.638660 8.981219 7.706390 32 H 1.095297 2.815239 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177582 2.610693 34 H 2.741915 1.088946 2.866476 4.219519 3.052874 35 H 2.160986 4.174180 3.533960 1.090877 2.732916 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709342 3.775491 3.728408 39 H 3.728232 3.887079 2.129099 3.586934 4.898418 40 H 5.167060 5.049548 3.426738 5.665437 6.474272 41 H 5.611495 5.714214 3.426394 5.367358 6.999817 42 H 4.961072 2.863639 3.702401 6.235242 5.549647 43 H 4.950102 5.346893 7.144499 5.831239 3.498585 44 H 6.419992 4.446146 4.796318 7.181423 6.979361 45 H 6.339330 6.845379 8.564270 6.879365 4.850030 46 H 4.532384 5.080807 6.087444 4.612822 3.698059 47 H 8.283569 8.682870 10.364393 8.624586 6.868906 48 H 7.016643 7.394598 8.453143 6.966574 6.129117 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608744 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418198 4.103061 6.809814 4.130963 4.722910 22 C 6.634617 7.237746 1.373191 7.995889 8.515455 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866107 7.703992 1.467808 9.219246 9.080188 25 C 4.583482 4.098609 7.262498 5.181814 4.745930 26 C 9.093469 9.071747 2.508740 10.461130 10.444406 27 C 8.031938 7.449370 2.476685 9.332396 8.826356 28 C 10.276631 10.049844 3.777743 11.634809 11.433415 29 C 9.346400 8.606793 3.756700 10.627022 9.970109 30 C 10.394024 9.846145 4.267507 11.714318 11.222775 31 C 11.732658 11.054491 5.696758 13.036375 12.418703 32 H 2.754105 3.837007 4.316358 3.981997 4.808247 33 H 4.122629 4.470439 3.578365 5.447832 5.721386 34 H 2.913906 4.171443 4.667891 4.197607 5.168461 35 H 4.574477 3.812151 4.068038 5.598458 4.977180 36 H 3.397579 2.968706 5.339139 4.182325 3.826912 37 H 4.575660 4.603041 4.330641 5.541915 5.561463 38 H 3.983905 2.881599 4.847937 5.033953 4.193095 39 H 3.353242 1.084438 6.520217 3.869964 2.151084 40 H 2.154526 3.869361 8.638893 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321690 4.597426 7.073044 3.959617 5.097029 43 H 7.551609 8.273533 2.218441 8.904091 9.539432 44 H 5.464849 4.624643 7.983972 5.941418 5.158419 45 H 9.236171 9.481600 2.741121 10.608029 10.829784 46 H 7.248701 6.472827 2.661148 8.503901 7.838991 47 H 11.220538 11.088750 4.656949 12.588049 12.471325 48 H 9.671672 8.674386 4.626699 10.894552 10.001357 21 22 23 24 25 21 C 0.000000 22 C 6.830910 0.000000 23 C 4.712973 8.823591 0.000000 24 C 7.818137 2.537824 9.737702 0.000000 25 C 2.087147 7.641166 5.230768 7.970377 0.000000 26 C 8.919991 3.035043 11.051848 1.402920 9.145334 27 C 7.923300 3.766524 9.658376 1.403105 7.717697 28 C 9.957455 4.416210 12.139254 2.424540 9.969407 29 C 9.072214 4.950326 10.880105 2.424688 8.673032 30 C 10.029411 5.215543 12.065329 2.799977 9.757822 31 C 11.259738 6.621172 13.324545 4.229256 10.837076 32 H 4.794826 4.235886 4.841730 5.688578 5.922446 33 H 3.252363 3.764118 6.105016 4.580784 3.887727 34 H 2.648849 4.459149 5.152744 5.927754 4.131731 35 H 6.298038 4.864041 5.739786 4.855320 6.446914 36 H 5.964620 5.803992 4.337255 6.372016 6.411039 37 H 6.875162 4.702334 5.954262 5.378797 7.495198 38 H 3.676529 5.578213 5.086710 5.514819 3.138915 39 H 4.574339 7.202071 3.376877 7.304541 4.135084 40 H 4.612960 8.512982 2.163377 9.950801 5.907853 41 H 5.540612 9.384135 2.145529 9.744867 5.232630 42 H 1.080805 6.891298 4.799890 8.200878 3.147107 43 H 7.560202 1.081076 9.794800 2.946592 8.434236 44 H 3.132076 8.475679 5.778774 8.555212 1.081067 45 H 9.111694 2.745391 11.316580 2.163512 9.562234 46 H 7.258043 4.022661 8.734270 2.146586 6.942393 47 H 10.845763 5.084064 13.141090 3.409975 10.917015 48 H 9.366071 5.891499 11.014413 3.410213 8.734665 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812629 6.127967 8.077158 7.506248 8.384047 33 H 5.692834 4.836630 6.776294 6.072278 6.942402 34 H 6.976409 6.361820 8.189924 7.671551 8.499666 35 H 6.175513 4.653157 7.112679 5.833070 6.969406 36 H 7.656987 6.333580 8.709467 7.566444 8.673577 37 H 6.515650 5.584464 7.613280 6.829149 7.753750 38 H 6.857546 5.123438 7.696288 6.194149 7.411260 39 H 8.699357 6.870713 9.568416 7.934347 9.231990 40 H 11.136052 10.171213 12.359096 11.493726 12.526816 41 H 11.131781 9.360253 12.045736 10.422739 11.726782 42 H 9.237766 8.468681 10.358259 9.676445 10.560782 43 H 2.933859 4.309156 4.265563 5.311134 5.296182 44 H 9.732507 8.151814 10.447827 8.987498 10.109526 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254323 3.315310 0.000000 34 H 9.860566 2.586411 1.779276 0.000000 35 H 8.209481 3.061822 4.262401 4.716026 0.000000 36 H 9.948445 2.505693 4.735634 4.530747 1.776280 37 H 9.061011 2.487798 4.900107 4.856847 1.774644 38 H 8.573009 4.032778 2.551115 3.470922 3.471072 39 H 10.371390 4.285235 4.506256 4.628190 3.475859 40 H 13.875753 4.519557 6.127139 4.669932 6.483465 41 H 12.857394 5.783724 6.574140 6.173510 5.530224 42 H 11.839575 4.719928 3.649178 2.548087 6.703197 43 H 6.631092 5.175624 4.582819 5.225083 5.926549 44 H 11.093474 6.855922 4.776515 5.183204 7.044360 45 H 4.584413 6.847281 5.922245 7.009746 6.633295 46 H 4.601479 5.550364 4.326357 5.843838 3.811754 47 H 2.671109 8.960850 7.679324 9.041079 8.128097 48 H 2.673002 8.033467 6.550672 8.193974 6.060820 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812842 0.000000 39 H 3.090800 4.641435 2.413448 0.000000 40 H 5.004390 6.210145 6.009137 4.953679 0.000000 41 H 4.483352 6.254672 4.749603 2.504938 4.301250 42 H 6.199535 7.012996 4.499669 5.237228 4.204095 43 H 6.850910 5.680140 6.555625 8.257515 9.355006 44 H 7.085540 8.241592 3.658948 4.495533 6.698027 45 H 7.966159 6.713288 7.401875 9.220408 11.195449 46 H 5.504465 4.984636 4.192114 5.839712 9.393580 47 H 9.695158 8.521318 8.735846 10.632248 13.276069 48 H 7.813693 7.251134 6.270372 7.896647 11.817917 41 42 43 44 45 41 H 0.000000 42 H 6.003688 0.000000 43 H 10.426751 7.554459 0.000000 44 H 5.441005 4.163721 9.271371 0.000000 45 H 11.588567 9.308033 2.291560 10.231705 0.000000 46 H 8.329005 7.866852 4.771082 7.348470 4.296628 47 H 13.103844 11.201889 4.726094 11.404325 2.462558 48 H 10.348268 10.060853 6.330368 8.927370 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864659 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3647996641 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3104557650 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3617 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2754. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2292 1769. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000339 -0.000000781 -0.000000628 2 9 0.000000219 -0.000000269 0.000000299 3 9 -0.000000315 0.000000895 0.000000873 4 8 -0.000000174 0.000000376 0.000000198 5 7 0.000000247 -0.000000077 0.000000999 6 7 -0.000000109 -0.000000212 -0.000000573 7 7 0.000000179 0.000000192 0.000001027 8 7 0.000000345 0.000000003 0.000001586 9 7 -0.000000233 -0.000000135 -0.000001073 10 6 -0.000000056 0.000000096 0.000000215 11 6 -0.000000016 -0.000000063 -0.000000326 12 6 0.000000224 -0.000000236 0.000000425 13 6 -0.000000095 0.000000345 0.000000381 14 6 -0.000000332 0.000000307 -0.000000569 15 6 0.000000027 -0.000000311 -0.000000460 16 6 0.000000051 0.000000137 0.000000446 17 6 -0.000000279 0.000000735 0.000000503 18 6 0.000000169 -0.000000486 -0.000000622 19 6 -0.000000041 0.000000309 0.000000577 20 6 -0.000000380 0.000000939 0.000000664 21 6 0.000000418 -0.000000136 0.000001246 22 6 0.000000304 -0.000000940 -0.000000686 23 6 -0.000000176 0.000000723 0.000000755 24 6 0.000000081 -0.000000437 -0.000000782 25 6 0.000000197 0.000000366 0.000001558 26 6 0.000000165 -0.000000728 -0.000000973 27 6 -0.000000152 -0.000000069 -0.000000674 28 6 0.000000063 -0.000000681 -0.000001021 29 6 -0.000000224 0.000000024 -0.000000756 30 6 -0.000000080 -0.000000269 -0.000000945 31 6 -0.000000022 -0.000000156 -0.000001092 32 1 0.000000039 -0.000000206 -0.000000316 33 1 0.000000287 -0.000000305 0.000000361 34 1 0.000000356 -0.000000468 0.000000419 35 1 -0.000000407 0.000000475 -0.000000582 36 1 -0.000000390 0.000000503 -0.000000463 37 1 -0.000000336 0.000000198 -0.000000939 38 1 -0.000000112 0.000000456 0.000000519 39 1 -0.000000387 0.000000909 0.000000460 40 1 0.000000089 0.000000139 0.000000640 41 1 -0.000000514 0.000001258 0.000000769 42 1 0.000000515 -0.000000381 0.000001189 43 1 0.000000456 -0.000001162 -0.000000855 44 1 0.000000125 0.000000533 0.000001722 45 1 0.000000295 -0.000001028 -0.000001121 46 1 -0.000000230 0.000000180 -0.000000495 47 1 0.000000205 -0.000000890 -0.000001239 48 1 -0.000000336 0.000000331 -0.000000642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001722 RMS 0.000000589 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 0.000000017 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= -1.64D-11 DEPred=-1.05D-11 R= 1.56D+00 Trust test= 1.56D+00 RLast= 2.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-3.32887638D-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= 2.19664425D-03 Skip linear search -- no minimum in search direction. 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 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 -0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59495 0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 0.00000 0.00000 -0.00000 -0.00000 2.04954 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 -0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 -0.00000 0.00000 -0.00000 -0.00000 2.09060 A4 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 -0.00000 0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 -0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 -0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 -0.00000 0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88470 -0.00000 0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 -0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 -0.00000 0.00000 -0.00000 -0.00000 1.90272 A23 1.88349 0.00000 0.00000 0.00000 0.00000 1.88349 A24 1.89623 0.00000 0.00000 0.00000 0.00000 1.89623 A25 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90749 0.00000 0.00000 0.00000 0.00000 1.90749 A27 2.14424 -0.00000 0.00000 -0.00000 -0.00000 2.14424 A28 2.10457 -0.00000 0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 0.00000 0.00000 0.00000 0.00000 2.03435 A30 1.91942 -0.00000 0.00000 -0.00000 -0.00000 1.91942 A31 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A32 1.92369 0.00000 0.00000 0.00000 0.00000 1.92369 A33 1.89949 0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89485 -0.00000 0.00000 -0.00000 -0.00000 1.89485 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A38 2.17768 -0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04553 -0.00000 0.00000 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2.25088 -0.00000 0.00000 -0.00000 -0.00000 2.25088 A60 2.06926 0.00000 0.00000 -0.00000 -0.00000 2.06926 A61 2.08615 -0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A63 2.12607 -0.00000 0.00000 -0.00000 -0.00000 2.12607 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.07631 0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 -0.00000 0.00000 0.00000 0.00000 2.00532 A67 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A68 2.15574 0.00000 0.00000 -0.00000 -0.00000 2.15574 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 -0.00000 0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 -0.00000 0.00000 -0.00000 -0.00000 2.10427 A75 2.09013 0.00000 0.00000 0.00000 0.00000 2.09013 A76 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A77 2.08999 -0.00000 0.00000 0.00000 0.00000 2.08999 A78 2.09068 -0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10278 -0.00000 0.00000 -0.00000 -0.00000 2.10278 A80 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A81 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A82 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A83 2.09586 0.00000 0.00000 -0.00000 -0.00000 2.09586 A84 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12107 -0.00000 0.00000 -0.00000 -0.00000 -3.12107 D3 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D4 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12494 D5 -2.84355 -0.00000 0.00000 0.00000 0.00000 -2.84355 D6 -0.75946 0.00000 0.00000 0.00000 0.00000 -0.75946 D7 1.35325 -0.00000 0.00000 0.00000 0.00000 1.35325 D8 3.00371 0.00000 0.00000 -0.00000 -0.00000 3.00371 D9 0.01494 0.00000 0.00000 0.00000 0.00000 0.01494 D10 -1.01660 -0.00000 0.00000 -0.00000 -0.00000 -1.01660 D11 1.06004 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-0.00000 -0.00000 3.13961 D30 -0.91732 0.00000 0.00000 0.00000 0.00000 -0.91732 D31 1.23694 0.00000 0.00000 0.00000 0.00000 1.23694 D32 -2.99583 0.00000 0.00000 0.00000 0.00000 -2.99583 D33 -2.98712 0.00000 0.00000 0.00000 0.00000 -2.98712 D34 -0.83286 0.00000 0.00000 0.00000 0.00000 -0.83286 D35 1.21756 0.00000 0.00000 0.00000 0.00000 1.21756 D36 1.18781 0.00000 0.00000 0.00000 0.00000 1.18781 D37 -2.94111 0.00000 0.00000 0.00000 0.00000 -2.94111 D38 -0.89070 0.00000 0.00000 0.00000 0.00000 -0.89070 D39 1.24339 -0.00000 0.00000 -0.00000 -0.00000 1.24339 D40 -0.83723 0.00000 0.00000 -0.00000 -0.00000 -0.83723 D41 -2.94613 -0.00000 0.00000 -0.00000 -0.00000 -2.94613 D42 -2.98317 -0.00000 0.00000 -0.00000 -0.00000 -2.98317 D43 1.21939 0.00000 0.00000 -0.00000 -0.00000 1.21939 D44 -0.88951 -0.00000 0.00000 -0.00000 -0.00000 -0.88951 D45 -0.88112 0.00000 0.00000 -0.00000 -0.00000 -0.88112 D46 -2.96174 0.00000 0.00000 0.00000 0.00000 -2.96174 D47 1.21255 0.00000 0.00000 -0.00000 -0.00000 1.21255 D48 -3.04563 0.00000 0.00000 -0.00000 -0.00000 -3.04563 D49 0.08833 0.00000 0.00000 -0.00000 -0.00000 0.08833 D50 1.16823 0.00000 0.00000 -0.00000 -0.00000 1.16823 D51 -1.98101 0.00000 0.00000 -0.00000 -0.00000 -1.98101 D52 -0.94312 -0.00000 0.00000 -0.00000 -0.00000 -0.94312 D53 2.19084 -0.00000 0.00000 -0.00000 -0.00000 2.19084 D54 1.11654 0.00000 0.00000 -0.00000 -0.00000 1.11654 D55 -0.98093 0.00000 0.00000 -0.00000 -0.00000 -0.98093 D56 -3.07539 0.00000 0.00000 -0.00000 -0.00000 -3.07539 D57 -1.04883 -0.00000 0.00000 -0.00000 -0.00000 -1.04883 D58 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D59 1.04243 -0.00000 0.00000 -0.00000 -0.00000 1.04243 D60 -3.12007 0.00000 0.00000 -0.00000 -0.00000 -3.12007 D61 1.06564 0.00000 0.00000 -0.00000 -0.00000 1.06564 D62 -1.02881 -0.00000 0.00000 -0.00000 -0.00000 -1.02881 D63 1.88620 0.00000 0.00000 0.00000 0.00000 1.88620 D64 -1.23837 0.00000 0.00000 0.00000 0.00000 -1.23837 D65 -2.23458 0.00000 0.00000 0.00000 0.00000 -2.23458 D66 0.92403 0.00000 0.00000 0.00000 0.00000 0.92404 D67 -0.14772 0.00000 0.00000 0.00000 0.00000 -0.14771 D68 3.01090 0.00000 0.00000 0.00000 0.00000 3.01090 D69 -0.00382 -0.00000 0.00000 -0.00000 -0.00000 -0.00382 D70 3.12942 0.00000 0.00000 -0.00000 -0.00000 3.12942 D71 -3.13806 -0.00000 0.00000 0.00000 0.00000 -3.13806 D72 -0.00482 0.00000 0.00000 0.00000 0.00000 -0.00482 D73 -3.13185 0.00000 0.00000 0.00000 0.00000 -3.13185 D74 0.01679 -0.00000 0.00000 0.00000 0.00000 0.01679 D75 0.00257 0.00000 0.00000 -0.00000 -0.00000 0.00257 D76 -3.13198 -0.00000 0.00000 -0.00000 -0.00000 -3.13198 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D79 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D80 -3.13574 -0.00000 0.00000 -0.00000 -0.00000 -3.13574 D81 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D82 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D83 3.13550 -0.00000 0.00000 0.00000 0.00000 3.13550 D84 -0.00688 0.00000 0.00000 0.00000 0.00000 -0.00688 D85 0.00364 -0.00000 0.00000 -0.00000 -0.00000 0.00364 D86 -3.12485 -0.00000 0.00000 0.00000 0.00000 -3.12485 D87 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D88 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D89 -2.95861 0.00000 0.00000 0.00000 0.00000 -2.95861 D90 0.18579 0.00000 0.00000 0.00000 0.00000 0.18580 D91 0.19999 0.00000 0.00000 0.00000 0.00000 0.20000 D92 -2.93879 0.00000 0.00000 0.00000 0.00000 -2.93878 D93 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D94 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D95 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00291 0.00000 0.00000 0.00000 0.00000 -0.00291 D99 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D100 3.13945 0.00000 0.00000 0.00000 0.00000 3.13945 D101 -3.12983 -0.00000 0.00000 0.00000 0.00000 -3.12983 D102 0.02595 0.00000 0.00000 0.00000 0.00000 0.02596 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D104 -3.11844 0.00000 0.00000 0.00000 0.00000 -3.11844 D105 3.13140 -0.00000 0.00000 -0.00000 -0.00000 3.13140 D106 -0.00692 0.00000 0.00000 -0.00000 -0.00000 -0.00692 D107 -0.00746 -0.00000 0.00000 -0.00000 -0.00000 -0.00746 D108 3.13740 0.00000 0.00000 -0.00000 -0.00000 3.13740 D109 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13922 D111 3.12324 -0.00000 0.00000 -0.00000 -0.00000 3.12324 D112 -0.01164 -0.00000 0.00000 -0.00000 -0.00000 -0.01164 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13818 D115 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D116 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D117 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D118 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D119 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D120 -0.00560 -0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.718836D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664390 2.622771 2 9 0 -3.555853 -0.969132 1.768337 3 9 0 -6.961812 -0.892986 -1.449286 4 8 0 -0.770954 0.251592 -1.224664 5 7 0 -2.109162 1.983784 0.749141 6 7 0 1.548944 -1.080075 0.259551 7 7 0 -1.832917 2.689717 -0.368497 8 7 0 -3.694811 3.487536 0.625646 9 7 0 8.590531 0.979998 -1.725805 10 6 0 -1.492861 -0.226084 -0.115077 11 6 0 -0.877928 -1.596628 0.293744 12 6 0 -1.355129 0.789131 1.047528 13 6 0 -2.971501 -0.419450 -0.464913 14 6 0 -0.803467 -2.546282 -0.903093 15 6 0 0.481907 -1.425984 0.908980 16 6 0 -3.932428 -0.776908 0.480845 17 6 0 -3.422347 -0.231628 -1.772448 18 6 0 2.645810 -0.977208 1.082637 19 6 0 -5.275403 -0.941796 0.182408 20 6 0 -4.759811 -0.387372 -2.124195 21 6 0 -3.227284 2.461612 1.316807 22 6 0 2.399120 -1.256205 2.404362 23 6 0 -5.667104 -0.739845 -1.134730 24 6 0 3.931034 -0.573823 0.499593 25 6 0 -2.812043 3.580255 -0.395617 26 6 0 5.129830 -0.655477 1.223753 27 6 0 3.964124 -0.089724 -0.816939 28 6 0 6.329468 -0.255678 0.656727 29 6 0 5.158987 0.311296 -1.394558 30 6 0 6.349582 0.232047 -0.658455 31 6 0 7.584881 0.644223 -1.247512 32 1 0 -1.542632 -2.019849 1.054487 33 1 0 -0.300452 1.052195 1.158489 34 1 0 -1.726037 0.385129 1.988279 35 1 0 -0.126063 -2.143098 -1.657135 36 1 0 -1.792346 -2.676706 -1.350649 37 1 0 -0.432891 -3.524756 -0.586510 38 1 0 -0.969627 1.204761 -1.298565 39 1 0 -2.689633 0.037791 -2.525142 40 1 0 -5.988799 -1.215299 0.951092 41 1 0 -5.101277 -0.239684 -3.142956 42 1 0 -3.649759 2.040209 2.217958 43 1 0 3.081135 -1.233106 3.242842 44 1 0 -2.880756 4.322623 -1.178480 45 1 0 5.131367 -1.047034 2.236273 46 1 0 3.035144 -0.032094 -1.374372 47 1 0 7.254504 -0.322882 1.220359 48 1 0 5.179379 0.688106 -2.412232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443493 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558925 4.266601 6.299780 0.000000 5 N 4.998837 3.442584 6.054510 2.947405 0.000000 6 N 2.562469 5.324256 8.682631 3.059111 4.796736 7 N 5.879786 4.574029 6.348970 2.793786 1.350469 8 N 7.090678 4.602928 5.845307 4.737502 2.188791 9 N 9.348451 12.788385 15.667159 9.403144 11.027981 10 C 3.819709 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367645 2.394352 3.813486 12 C 3.595586 2.907618 6.363842 2.406878 1.443882 13 C 4.992524 2.372978 4.137125 2.422793 2.827205 14 C 3.952138 4.147237 6.399760 2.816481 4.995620 15 C 1.750776 4.153398 7.826523 2.989375 4.285523 16 C 5.224042 1.355136 3.593891 3.736507 3.319292 17 C 6.226583 3.619240 3.615195 2.750173 3.604291 18 C 2.538183 6.239462 9.936001 4.302077 5.611457 19 C 6.539888 2.339395 2.347080 4.867657 4.348020 20 C 7.383138 4.115795 2.357955 4.138648 4.572131 21 C 5.877052 3.475894 5.731605 4.168551 1.341924 22 C 1.713894 5.995719 10.129639 5.049025 5.793263 23 C 7.492605 3.596909 1.341143 4.996330 4.860666 24 C 3.977811 7.603911 11.070415 5.075733 6.564114 25 C 7.021219 5.092433 6.191985 3.991661 2.086440 26 C 4.708228 8.708389 12.385853 6.452656 7.719713 27 C 4.964739 8.000442 10.973658 4.764840 6.605819 28 C 6.082118 9.973178 13.472178 7.362945 8.731221 29 C 6.284174 9.359052 12.180601 5.932675 7.760068 30 C 6.762409 10.268875 13.382238 7.143039 8.752157 31 C 8.187732 11.653936 14.629081 8.365086 9.987769 32 H 2.799489 2.380473 6.075048 3.308997 4.055030 33 H 3.259627 3.880118 7.413362 2.557686 2.075297 34 H 3.275452 2.287056 6.392478 3.354552 2.058627 35 H 4.394585 4.987537 6.952226 2.517431 5.172427 36 H 4.823997 3.969111 5.469439 3.103875 5.121490 37 H 3.893219 4.672196 7.092066 3.844780 5.910826 38 H 5.153867 4.562923 6.350554 0.976455 2.469518 39 H 6.420449 4.494241 4.502813 2.327720 3.852891 40 H 6.956524 2.578315 2.610068 5.840512 5.032543 41 H 8.336567 5.200119 2.599406 4.761606 5.389340 42 H 5.765104 3.044193 5.746478 4.830974 2.129330 43 H 2.451460 6.803929 11.090199 6.082888 6.595916 44 H 7.966711 6.094437 6.628041 4.585487 3.127499 45 H 4.442547 8.700162 12.643261 6.964331 7.988910 46 H 4.885519 7.361786 10.034234 3.819590 5.919202 47 H 6.788877 10.843512 14.476038 8.409289 9.655103 48 H 7.107344 9.824861 12.281516 6.083365 8.049590 6 7 8 9 10 6 N 0.000000 7 N 5.103211 0.000000 8 N 6.963768 2.256432 0.000000 9 N 7.600624 10.649586 12.757221 0.000000 10 C 3.181544 2.946482 4.380438 10.282211 0.000000 11 C 2.481472 4.441095 5.821831 10.018448 1.556813 12 C 3.542384 2.417774 3.596316 10.326856 1.549607 13 C 4.625548 3.312490 4.120320 11.714473 1.531716 14 C 3.005884 5.362951 6.863227 10.067706 2.545497 15 C 1.296140 4.891764 6.455071 8.858929 2.527481 16 C 5.494207 4.140871 4.273513 12.836686 2.570995 17 C 5.437152 3.609934 4.433653 12.073916 2.543586 18 C 1.375198 5.967505 7.768285 6.859861 4.373477 19 C 6.826183 5.034093 4.723740 14.127940 3.861135 20 C 6.779562 4.595396 4.869370 13.426096 3.838689 21 C 6.039345 2.199213 1.322424 12.292819 3.504601 22 C 2.313879 6.416321 7.924829 7.771258 4.749341 23 C 7.357385 5.200961 4.985942 14.373148 4.327580 24 C 2.447093 6.680375 8.640836 5.392371 5.469678 25 C 6.416083 1.323813 1.353091 11.770702 4.038213 26 C 3.732655 7.887042 9.767117 4.832299 6.770294 27 C 2.823601 6.444539 8.575379 4.834664 5.503625 28 C 4.867319 8.737904 10.700411 3.509382 7.860368 29 C 4.207660 7.456300 9.620783 3.511749 6.795067 30 C 5.060684 8.548538 10.636586 2.592396 7.874583 31 C 6.455771 9.677378 11.782386 1.163117 9.189410 32 H 3.327603 4.928403 5.928497 10.927492 2.141950 33 H 2.962251 2.713229 4.211471 9.347403 2.162824 34 H 3.982565 3.298021 3.918900 10.980886 2.202739 35 H 2.758505 5.284888 7.046354 9.259452 2.814432 36 H 4.038093 5.455709 6.747073 11.014371 2.760775 37 H 3.258827 6.373953 7.828262 10.149530 3.496716 38 H 3.740508 1.953303 4.042311 9.572338 1.929180 39 H 5.193233 3.523889 4.778974 11.347633 2.703758 40 H 7.570606 5.853359 5.242609 14.984724 4.725327 41 H 7.517230 5.192417 5.483857 13.818883 4.710510 42 H 6.371659 3.226844 2.152265 12.903565 3.902735 43 H 3.357239 7.251084 8.663003 7.742011 5.762911 44 H 7.132974 2.102480 2.148238 11.960900 4.873173 45 H 4.091733 8.321621 10.052754 5.636731 7.076948 46 H 2.444741 5.667279 7.853671 5.657752 4.703858 47 H 5.835230 9.704713 11.608638 3.487455 8.849246 48 H 4.841998 7.573348 9.788604 3.491752 7.115579 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482293 17 C 3.550555 3.642472 1.395775 3.601658 4.884644 18 C 3.663710 4.373637 5.853221 4.278158 2.216762 19 C 4.447357 4.371851 2.449455 4.873489 5.823140 20 C 4.730512 4.799567 2.439733 4.669544 6.144467 21 C 4.799525 2.524810 3.397127 5.990146 5.388676 22 C 3.912754 4.485397 6.146257 4.781226 2.437355 23 C 5.070583 5.068840 2.795994 5.193441 6.515971 24 C 4.920836 5.486474 6.971305 5.317295 3.576347 25 C 5.569213 3.463472 4.003482 6.467331 6.133067 26 C 6.151735 6.646250 8.278820 6.580474 4.721859 27 C 5.191325 5.704654 6.952377 5.363957 4.109772 28 C 7.340059 7.765140 9.369788 7.652364 5.968854 29 C 6.552472 6.973222 8.216025 6.630095 5.495408 30 C 7.515826 7.910960 9.345827 7.677569 6.295675 31 C 8.889096 9.231034 10.638659 8.981221 7.706391 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610692 34 H 2.741915 1.088946 2.866475 4.219519 3.052873 35 H 2.160986 4.174180 3.533960 1.090877 2.732916 36 H 2.169506 4.237267 2.696320 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709343 3.775491 3.728408 39 H 3.728233 3.887079 2.129099 3.586934 4.898418 40 H 5.167060 5.049547 3.426738 5.665438 6.474272 41 H 5.611495 5.714214 3.426394 5.367360 6.999817 42 H 4.961071 2.863639 3.702398 6.235242 5.549647 43 H 4.950102 5.346895 7.144500 5.831238 3.498585 44 H 6.419992 4.446146 4.796318 7.181422 6.979361 45 H 6.339330 6.845382 8.564271 6.879362 4.850029 46 H 4.532385 5.080797 6.087441 4.612828 3.698059 47 H 8.283569 8.682870 10.364394 8.624585 6.868906 48 H 7.016644 7.394589 8.453140 6.966579 6.129117 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418197 4.103059 6.809813 4.130961 4.722907 22 C 6.634617 7.237747 1.373191 7.995888 8.515456 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866106 7.703992 1.467808 9.219246 9.080188 25 C 4.583483 4.098608 7.262497 5.181814 4.745930 26 C 9.093468 9.071748 2.508740 10.461130 10.444407 27 C 8.031936 7.449369 2.476685 9.332394 8.826356 28 C 10.276630 10.049845 3.777743 11.634808 11.433415 29 C 9.346398 8.606792 3.756700 10.627020 9.970108 30 C 10.394023 9.846145 4.267507 11.714317 11.222775 31 C 11.732657 11.054490 5.696758 13.036373 12.418703 32 H 2.754104 3.837007 4.316358 3.981996 4.808247 33 H 4.122629 4.470439 3.578364 5.447832 5.721386 34 H 2.913906 4.171442 4.667890 4.197606 5.168461 35 H 4.574478 3.812152 4.068038 5.598459 4.977182 36 H 3.397580 2.968708 5.339139 4.182327 3.826914 37 H 4.575661 4.603042 4.330642 5.541916 5.561464 38 H 3.983905 2.881600 4.847937 5.033954 4.193096 39 H 3.353242 1.084438 6.520218 3.869965 2.151084 40 H 2.154526 3.869361 8.638892 1.083796 3.413688 41 H 3.845355 2.167294 8.855334 3.403135 1.084567 42 H 3.321688 4.597423 7.073044 3.959613 5.097024 43 H 7.551609 8.273534 2.218441 8.904091 9.539433 44 H 5.464850 4.624643 7.983970 5.941419 5.158418 45 H 9.236171 9.481601 2.741121 10.608029 10.829784 46 H 7.248698 6.472825 2.661148 8.503899 7.838991 47 H 11.220538 11.088750 4.656949 12.588049 12.471326 48 H 9.671669 8.674384 4.626699 10.894549 10.001356 21 22 23 24 25 21 C 0.000000 22 C 6.830912 0.000000 23 C 4.712970 8.823592 0.000000 24 C 7.818134 2.537824 9.737701 0.000000 25 C 2.087147 7.641168 5.230767 7.970373 0.000000 26 C 8.919992 3.035043 11.051848 1.402920 9.145334 27 C 7.923291 3.766523 9.658375 1.403105 7.717687 28 C 9.957453 4.416211 12.139254 2.424540 9.969405 29 C 9.072205 4.950325 10.880104 2.424688 8.673021 30 C 10.029406 5.215543 12.065328 2.799977 9.757815 31 C 11.259731 6.621172 13.324544 4.229256 10.837068 32 H 4.794826 4.235886 4.841730 5.688578 5.922446 33 H 3.252363 3.764120 6.105016 4.580781 3.887727 34 H 2.648849 4.459150 5.152743 5.927751 4.131731 35 H 6.298036 4.864041 5.739787 4.855321 6.446913 36 H 5.964619 5.803992 4.337257 6.372017 6.411039 37 H 6.875162 4.702332 5.954264 5.378799 7.495198 38 H 3.676528 5.578214 5.086711 5.514817 3.138914 39 H 4.574336 7.202072 3.376877 7.304541 4.135083 40 H 4.612958 8.512981 2.163377 9.950800 5.907854 41 H 5.540609 9.384136 2.145529 9.744868 5.232629 42 H 1.080805 6.891301 4.799886 8.200876 3.147107 43 H 7.560205 1.081076 9.794801 2.946591 8.434238 44 H 3.132076 8.475681 5.778774 8.555209 1.081067 45 H 9.111699 2.745392 11.316580 2.163512 9.562238 46 H 7.258030 4.022661 8.734269 2.146587 6.942378 47 H 10.845764 5.084064 13.141091 3.409975 10.917016 48 H 9.366058 5.891499 11.014411 3.410213 8.734649 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812629 6.127967 8.077158 7.506248 8.384047 33 H 5.692834 4.836621 6.776292 6.072269 6.942397 34 H 6.976408 6.361813 8.189922 7.671545 8.499662 35 H 6.175512 4.653161 7.112679 5.833074 6.969408 36 H 7.656986 6.333583 8.709467 7.566447 8.673578 37 H 6.515649 5.584469 7.613279 6.829154 7.753753 38 H 6.857546 5.123432 7.696287 6.194142 7.411257 39 H 8.699358 6.870713 9.568417 7.934347 9.231991 40 H 11.136052 10.171211 12.359095 11.493724 12.526814 41 H 11.131782 9.360253 12.045737 10.422739 11.726783 42 H 9.237767 8.468673 10.358258 9.676436 10.560777 43 H 2.933860 4.309156 4.265563 5.311133 5.296182 44 H 9.732507 8.151803 10.447825 8.987485 10.109519 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254318 3.315311 0.000000 34 H 9.860562 2.586412 1.779276 0.000000 35 H 8.209483 3.061822 4.262400 4.716025 0.000000 36 H 9.948447 2.505693 4.735634 4.530747 1.776280 37 H 9.061015 2.487798 4.900107 4.856847 1.774644 38 H 8.573005 4.032778 2.551115 3.470922 3.471071 39 H 10.371390 4.285235 4.506256 4.628189 3.475860 40 H 13.875751 4.519556 6.127139 4.669932 6.483466 41 H 12.857395 5.783724 6.574139 6.173509 5.530226 42 H 11.839569 4.719928 3.649178 2.548087 6.703196 43 H 6.631092 5.175624 4.582822 5.225085 5.926549 44 H 11.093465 6.855922 4.776515 5.183204 7.044359 45 H 4.584413 6.847280 5.922249 7.009748 6.633292 46 H 4.601479 5.550365 4.326345 5.843829 3.811761 47 H 2.671109 8.960849 7.679325 9.041079 8.128096 48 H 2.673002 8.033467 6.550661 8.193965 6.060826 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812841 0.000000 39 H 3.090801 4.641435 2.413448 0.000000 40 H 5.004392 6.210146 6.009137 4.953679 0.000000 41 H 4.483354 6.254673 4.749604 2.504938 4.301250 42 H 6.199534 7.012996 4.499668 5.237224 4.204092 43 H 6.850909 5.680139 6.555627 8.257517 9.355005 44 H 7.085540 8.241591 3.658948 4.495532 6.698028 45 H 7.966156 6.713284 7.401877 9.220410 11.195449 46 H 5.504470 4.984645 4.192105 5.839711 9.393577 47 H 9.695157 8.521316 8.735846 10.632249 13.276068 48 H 7.813698 7.251142 6.270364 7.896646 11.817914 41 42 43 44 45 41 H 0.000000 42 H 6.003684 0.000000 43 H 10.426752 7.554463 0.000000 44 H 5.441004 4.163721 9.271373 0.000000 45 H 11.588568 9.308038 2.291562 10.231709 0.000000 46 H 8.329005 7.866841 4.771081 7.348455 4.296628 47 H 13.103846 11.201891 4.726094 11.404326 2.462558 48 H 10.348268 10.060841 6.330367 8.927353 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3649011789 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3105572748 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 4.29D-15 for 1350 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 809 242. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000397 -0.000000814 -0.000000752 2 9 0.000000216 -0.000000255 0.000000224 3 9 -0.000000278 0.000000901 0.000000882 4 8 -0.000000144 0.000000394 0.000000213 5 7 0.000000325 -0.000000117 0.000000957 6 7 -0.000000130 -0.000000197 -0.000000705 7 7 0.000000179 0.000000244 0.000001140 8 7 0.000000443 0.000000141 0.000001640 9 7 -0.000000176 -0.000000123 -0.000001104 10 6 -0.000000030 0.000000105 0.000000199 11 6 -0.000000006 -0.000000030 -0.000000247 12 6 0.000000229 -0.000000221 0.000000485 13 6 -0.000000118 0.000000316 0.000000440 14 6 -0.000000315 0.000000298 -0.000000568 15 6 -0.000000118 -0.000000354 -0.000000304 16 6 0.000000012 0.000000110 0.000000476 17 6 -0.000000273 0.000000746 0.000000511 18 6 0.000000321 -0.000000535 -0.000000498 19 6 0.000000049 0.000000319 0.000000611 20 6 -0.000000387 0.000000938 0.000000649 21 6 0.000000350 -0.000000174 0.000001183 22 6 0.000000206 -0.000000869 -0.000000691 23 6 -0.000000260 0.000000701 0.000000757 24 6 0.000000062 -0.000000435 -0.000000815 25 6 0.000000061 0.000000276 0.000001472 26 6 0.000000194 -0.000000725 -0.000000983 27 6 -0.000000105 -0.000000052 -0.000000688 28 6 0.000000104 -0.000000652 -0.000001071 29 6 -0.000000182 0.000000023 -0.000000745 30 6 -0.000000065 -0.000000278 -0.000000945 31 6 -0.000000189 -0.000000203 -0.000001000 32 1 0.000000060 -0.000000184 -0.000000355 33 1 0.000000268 -0.000000332 0.000000364 34 1 0.000000375 -0.000000446 0.000000390 35 1 -0.000000403 0.000000472 -0.000000601 36 1 -0.000000397 0.000000504 -0.000000470 37 1 -0.000000337 0.000000191 -0.000000934 38 1 -0.000000128 0.000000445 0.000000509 39 1 -0.000000383 0.000000914 0.000000438 40 1 0.000000078 0.000000142 0.000000616 41 1 -0.000000516 0.000001258 0.000000758 42 1 0.000000526 -0.000000402 0.000001198 43 1 0.000000444 -0.000001160 -0.000000859 44 1 0.000000143 0.000000529 0.000001728 45 1 0.000000292 -0.000001006 -0.000001120 46 1 -0.000000242 0.000000162 -0.000000498 47 1 0.000000176 -0.000000871 -0.000001259 48 1 -0.000000329 0.000000303 -0.000000624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001728 RMS 0.000000589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000027 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 Trust test= 0.00D+00 RLast= 1.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-8.92937635D-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= 2.19664425D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001169 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59496 -0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 -0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65149 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 0.00000 0.00000 -0.00000 -0.00000 1.86151 A3 2.09060 0.00000 0.00000 0.00000 0.00000 2.09060 A4 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 0.00000 0.00000 -0.00000 -0.00000 2.26832 A6 1.95702 -0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 -0.00000 0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 -0.00000 0.00000 -0.00000 -0.00000 1.90030 A11 1.93689 -0.00000 0.00000 0.00000 0.00000 1.93689 A12 1.92264 -0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 -0.00000 0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.94453 -0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 -0.00000 0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 0.00000 0.00000 -0.00000 -0.00000 1.92505 A19 1.91038 -0.00000 0.00000 -0.00000 -0.00000 1.91038 A20 1.88470 0.00000 0.00000 0.00000 0.00000 1.88471 A21 1.91835 0.00000 0.00000 0.00000 0.00000 1.91835 A22 1.90272 -0.00000 0.00000 0.00000 0.00000 1.90272 A23 1.88349 -0.00000 0.00000 0.00000 0.00000 1.88349 A24 1.89623 -0.00000 0.00000 -0.00000 -0.00000 1.89623 A25 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90749 0.00000 0.00000 -0.00000 -0.00000 1.90749 A27 2.14424 0.00000 0.00000 0.00000 0.00000 2.14424 A28 2.10457 -0.00000 0.00000 0.00000 0.00000 2.10457 A29 2.03435 0.00000 0.00000 -0.00000 -0.00000 2.03435 A30 1.91942 0.00000 0.00000 0.00000 0.00000 1.91942 A31 1.92874 0.00000 0.00000 -0.00000 -0.00000 1.92874 A32 1.92369 0.00000 0.00000 -0.00000 -0.00000 1.92369 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89705 -0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89485 -0.00000 0.00000 0.00000 0.00000 1.89485 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A38 2.17768 -0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04553 0.00000 0.00000 0.00000 0.00000 2.04553 A41 2.15577 0.00000 0.00000 0.00000 0.00000 2.15577 A42 2.13192 -0.00000 0.00000 0.00000 0.00000 2.13192 A43 2.05488 0.00000 0.00000 0.00000 0.00000 2.05488 A44 2.09637 -0.00000 0.00000 -0.00000 -0.00000 2.09637 A45 2.00160 -0.00000 0.00000 -0.00000 -0.00000 2.00160 A46 2.07282 -0.00000 0.00000 -0.00000 -0.00000 2.07282 A47 2.20865 0.00000 0.00000 0.00000 0.00000 2.20865 A48 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 A49 2.11211 0.00000 0.00000 0.00000 0.00000 2.11211 A50 2.12194 -0.00000 0.00000 -0.00000 -0.00000 2.12194 A51 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12322 0.00000 0.00000 -0.00000 -0.00000 2.12322 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 1.92807 0.00000 0.00000 0.00000 0.00000 1.92807 A55 2.14073 -0.00000 0.00000 -0.00000 -0.00000 2.14072 A56 2.21437 0.00000 0.00000 0.00000 0.00000 2.21437 A57 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A58 2.11025 0.00000 0.00000 -0.00000 -0.00000 2.11025 A59 2.25088 -0.00000 0.00000 0.00000 0.00000 2.25088 A60 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08615 -0.00000 0.00000 0.00000 0.00000 2.08615 A62 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A63 2.12607 -0.00000 0.00000 0.00000 0.00000 2.12607 A64 2.08080 0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.07631 -0.00000 0.00000 -0.00000 -0.00000 2.07631 A66 2.00532 -0.00000 0.00000 -0.00000 -0.00000 2.00532 A67 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A68 2.15574 0.00000 0.00000 0.00000 0.00000 2.15574 A69 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09860 -0.00000 0.00000 0.00000 0.00000 2.09860 A71 2.07653 0.00000 0.00000 -0.00000 -0.00000 2.07653 A72 2.10719 -0.00000 0.00000 0.00000 0.00000 2.10719 A73 2.07171 -0.00000 0.00000 -0.00000 -0.00000 2.07171 A74 2.10427 0.00000 0.00000 0.00000 0.00000 2.10427 A75 2.09013 0.00000 0.00000 0.00000 0.00000 2.09013 A76 2.10304 0.00000 0.00000 0.00000 0.00000 2.10304 A77 2.08999 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00560 D121 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.497335D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664389 2.622769 2 9 0 -3.555854 -0.969134 1.768335 3 9 0 -6.961810 -0.892987 -1.449291 4 8 0 -0.770954 0.251599 -1.224661 5 7 0 -2.109165 1.983784 0.749148 6 7 0 1.548945 -1.080074 0.259549 7 7 0 -1.832922 2.689720 -0.368488 8 7 0 -3.694818 3.487533 0.625657 9 7 0 8.590534 0.979985 -1.725810 10 6 0 -1.492861 -0.226081 -0.115076 11 6 0 -0.877928 -1.596626 0.293741 12 6 0 -1.355131 0.789131 1.047531 13 6 0 -2.971501 -0.419448 -0.464914 14 6 0 -0.803465 -2.546277 -0.903098 15 6 0 0.481907 -1.425983 0.908979 16 6 0 -3.932428 -0.776909 0.480843 17 6 0 -3.422346 -0.231624 -1.772449 18 6 0 2.645811 -0.977206 1.082636 19 6 0 -5.275402 -0.941798 0.182404 20 6 0 -4.759809 -0.387369 -2.124197 21 6 0 -3.227289 2.461608 1.316815 22 6 0 2.399120 -1.256203 2.404362 23 6 0 -5.667103 -0.739846 -1.134734 24 6 0 3.931036 -0.573823 0.499592 25 6 0 -2.812050 3.580255 -0.395607 26 6 0 5.129828 -0.655459 1.223759 27 6 0 3.964129 -0.089745 -0.816948 28 6 0 6.329467 -0.255663 0.656733 29 6 0 5.158993 0.311272 -1.394568 30 6 0 6.349584 0.232040 -0.658458 31 6 0 7.584885 0.644213 -1.247515 32 1 0 -1.542631 -2.019849 1.054483 33 1 0 -0.300453 1.052196 1.158493 34 1 0 -1.726037 0.385126 1.988282 35 1 0 -0.126061 -2.143091 -1.657139 36 1 0 -1.792344 -2.676700 -1.350655 37 1 0 -0.432889 -3.524751 -0.586516 38 1 0 -0.969629 1.204767 -1.298561 39 1 0 -2.689631 0.037797 -2.525142 40 1 0 -5.988799 -1.215303 0.951087 41 1 0 -5.101274 -0.239680 -3.142959 42 1 0 -3.649762 2.040202 2.217965 43 1 0 3.081133 -1.233106 3.242842 44 1 0 -2.880765 4.322625 -1.178469 45 1 0 5.131363 -1.046997 2.236287 46 1 0 3.035151 -0.032128 -1.374385 47 1 0 7.254501 -0.322852 1.220369 48 1 0 5.179388 0.688066 -2.412247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443493 0.000000 3 F 8.753987 4.686091 0.000000 4 O 4.558923 4.266601 6.299780 0.000000 5 N 4.998834 3.442583 6.054511 2.947405 0.000000 6 N 2.562469 5.324257 8.682631 3.059112 4.796739 7 N 5.879784 4.574027 6.348970 2.793787 1.350469 8 N 7.090676 4.602924 5.845306 4.737502 2.188791 9 N 9.348452 12.788388 15.667160 9.403147 11.027992 10 C 3.819707 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367644 2.394352 3.813486 12 C 3.595583 2.907617 6.363843 2.406878 1.443882 13 C 4.992523 2.372978 4.137125 2.422793 2.827205 14 C 3.952139 4.147237 6.399758 2.816481 4.995620 15 C 1.750776 4.153399 7.826522 2.989375 4.285524 16 C 5.224041 1.355136 3.593890 3.736507 3.319291 17 C 6.226582 3.619240 3.615195 2.750174 3.604293 18 C 2.538183 6.239463 9.936002 4.302077 5.611459 19 C 6.539888 2.339395 2.347080 4.867657 4.348021 20 C 7.383136 4.115794 2.357955 4.138648 4.572132 21 C 5.877049 3.475891 5.731605 4.168551 1.341924 22 C 1.713894 5.995719 10.129638 5.049023 5.793261 23 C 7.492604 3.596909 1.341143 4.996330 4.860667 24 C 3.977812 7.603913 11.070415 5.075734 6.564119 25 C 7.021217 5.092429 6.191983 3.991661 2.086440 26 C 4.708228 8.708389 12.385852 6.452654 7.719708 27 C 4.964739 8.000447 10.973659 4.764846 6.605837 28 C 6.082119 9.973178 13.472177 7.362944 8.731219 29 C 6.284175 9.359057 12.180603 5.932680 7.760086 30 C 6.762410 10.268878 13.382239 7.143041 8.752166 31 C 8.187733 11.653939 14.629081 8.365089 9.987779 32 H 2.799489 2.380473 6.075047 3.308996 4.055030 33 H 3.259624 3.880118 7.413363 2.557685 2.075297 34 H 3.275448 2.287057 6.392480 3.354552 2.058627 35 H 4.394585 4.987537 6.952224 2.517432 5.172428 36 H 4.823998 3.969111 5.469437 3.103875 5.121489 37 H 3.893220 4.672196 7.092064 3.844780 5.910826 38 H 5.153866 4.562922 6.350553 0.976455 2.469518 39 H 6.420448 4.494241 4.502813 2.327721 3.852892 40 H 6.956524 2.578316 2.610068 5.840512 5.032543 41 H 8.336566 5.200119 2.599406 4.761606 5.389342 42 H 5.765100 3.044189 5.746479 4.830974 2.129329 43 H 2.451459 6.803929 11.090198 6.082887 6.595915 44 H 7.966708 6.094433 6.628038 4.585487 3.127499 45 H 4.442548 8.700160 12.643260 6.964327 7.988896 46 H 4.885519 7.361794 10.034237 3.819601 5.919230 47 H 6.788878 10.843511 14.476037 8.409287 9.655096 48 H 7.107345 9.824868 12.281518 6.083373 8.049616 6 7 8 9 10 6 N 0.000000 7 N 5.103215 0.000000 8 N 6.963772 2.256432 0.000000 9 N 7.600624 10.649599 12.757236 0.000000 10 C 3.181545 2.946482 4.380437 10.282214 0.000000 11 C 2.481472 4.441095 5.821830 10.018447 1.556813 12 C 3.542386 2.417774 3.596316 10.326863 1.549607 13 C 4.625549 3.312489 4.120319 11.714475 1.531716 14 C 3.005883 5.362952 6.863226 10.067701 2.545497 15 C 1.296140 4.891765 6.455071 8.858929 2.527481 16 C 5.494208 4.140870 4.273510 12.836688 2.570995 17 C 5.437152 3.609934 4.433653 12.073917 2.543586 18 C 1.375198 5.967509 7.768288 6.859862 4.373478 19 C 6.826184 5.034091 4.723737 14.127941 3.861135 20 C 6.779562 4.595396 4.869371 13.426096 3.838689 21 C 6.039348 2.199213 1.322424 12.292832 3.504600 22 C 2.313879 6.416321 7.924828 7.771259 4.749340 23 C 7.357385 5.200961 4.985941 14.373149 4.327580 24 C 2.447094 6.680381 8.640842 5.392371 5.469680 25 C 6.416087 1.323813 1.353091 11.770717 4.038212 26 C 3.732657 7.887038 9.767113 4.832299 6.770293 27 C 2.823599 6.444559 8.575400 4.834664 5.503631 28 C 4.867320 8.737903 10.700410 3.509382 7.860368 29 C 4.207659 7.456321 9.620806 3.511749 6.795072 30 C 5.060684 8.548548 10.636597 2.592396 7.874585 31 C 6.455771 9.677390 11.782399 1.163117 9.189412 32 H 3.327603 4.928403 5.928495 10.927492 2.141949 33 H 2.962254 2.713229 4.211471 9.347410 2.162824 34 H 3.982566 3.298021 3.918900 10.980892 2.202739 35 H 2.758504 5.284889 7.046354 9.259447 2.814432 36 H 4.038091 5.455709 6.747072 11.014365 2.760775 37 H 3.258825 6.373954 7.828261 10.149523 3.496716 38 H 3.740511 1.953303 4.042312 9.572346 1.929180 39 H 5.193233 3.523890 4.778976 11.347634 2.703759 40 H 7.570607 5.853358 5.242606 14.984726 4.725327 41 H 7.517229 5.192417 5.483858 13.818883 4.710510 42 H 6.371661 3.226844 2.152265 12.903576 3.902735 43 H 3.357239 7.251084 8.663003 7.742014 5.762911 44 H 7.132978 2.102480 2.148238 11.960917 4.873172 45 H 4.091736 8.321609 10.052739 5.636731 7.076945 46 H 2.444737 5.667311 7.853703 5.657752 4.703867 47 H 5.835232 9.704706 11.608631 3.487455 8.849244 48 H 4.841996 7.573378 9.788636 3.491753 7.115586 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068515 0.000000 15 C 1.502261 2.881083 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482293 17 C 3.550555 3.642473 1.395775 3.601656 4.884644 18 C 3.663710 4.373639 5.853221 4.278157 2.216763 19 C 4.447356 4.371852 2.449455 4.873488 5.823140 20 C 4.730511 4.799568 2.439733 4.669542 6.144466 21 C 4.799525 2.524810 3.397126 5.990145 5.388676 22 C 3.912754 4.485396 6.146256 4.781227 2.437355 23 C 5.070583 5.068841 2.795994 5.193440 6.515970 24 C 4.920836 5.486478 6.971306 5.317294 3.576347 25 C 5.569213 3.463472 4.003480 6.467330 6.133068 26 C 6.151736 6.646247 8.278820 6.580478 4.721860 27 C 5.191323 5.704668 6.952381 5.363947 4.109772 28 C 7.340060 7.765138 9.369788 7.652366 5.968855 29 C 6.552470 6.973235 8.216029 6.630085 5.495408 30 C 7.515825 7.910966 9.345829 7.677565 6.295675 31 C 8.889096 9.231041 10.638661 8.981217 7.706391 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610693 34 H 2.741915 1.088946 2.866477 4.219519 3.052873 35 H 2.160986 4.174180 3.533960 1.090877 2.732916 36 H 2.169506 4.237268 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709341 3.775491 3.728409 39 H 3.728232 3.887080 2.129099 3.586933 4.898418 40 H 5.167060 5.049548 3.426738 5.665437 6.474272 41 H 5.611494 5.714215 3.426394 5.367358 6.999816 42 H 4.961070 2.863638 3.702398 6.235240 5.549646 43 H 4.950102 5.346894 7.144500 5.831238 3.498585 44 H 6.419991 4.446146 4.796316 7.181421 6.979362 45 H 6.339333 6.845371 8.564269 6.879372 4.850032 46 H 4.532381 5.080818 6.087447 4.612811 3.698057 47 H 8.283570 8.682865 10.364392 8.624590 6.868907 48 H 7.016641 7.394607 8.453146 6.966565 6.129116 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608744 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418195 4.103059 6.809815 4.130960 4.722907 22 C 6.634617 7.237746 1.373191 7.995888 8.515455 23 C 2.370772 2.388284 8.606835 1.388909 1.387969 24 C 7.866108 7.703992 1.467808 9.219247 9.080188 25 C 4.583480 4.098607 7.262500 5.181811 4.745928 26 C 9.093468 9.071747 2.508741 10.461130 10.444406 27 C 8.031940 7.449371 2.476685 9.332397 8.826357 28 C 10.276630 10.049844 3.777743 11.634808 11.433415 29 C 9.346402 8.606794 3.756700 10.627023 9.970110 30 C 10.394025 9.846146 4.267508 11.714318 11.222775 31 C 11.732659 11.054491 5.696758 13.036375 12.418704 32 H 2.754104 3.837006 4.316358 3.981996 4.808246 33 H 4.122629 4.470439 3.578366 5.447832 5.721386 34 H 2.913907 4.171444 4.667890 4.197608 5.168463 35 H 4.574478 3.812152 4.068037 5.598459 4.977180 36 H 3.397580 2.968706 5.339139 4.182326 3.826912 37 H 4.575660 4.603040 4.330641 5.541915 5.561462 38 H 3.983904 2.881598 4.847939 5.033953 4.193094 39 H 3.353242 1.084438 6.520218 3.869964 2.151084 40 H 2.154526 3.869361 8.638893 1.083796 3.413687 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321686 4.597424 7.073045 3.959613 5.097026 43 H 7.551609 8.273533 2.218441 8.904090 9.539432 44 H 5.464847 4.624641 7.983974 5.941415 5.158416 45 H 9.236169 9.481600 2.741122 10.608028 10.829784 46 H 7.248704 6.472829 2.661148 8.503904 7.838993 47 H 11.220537 11.088749 4.656949 12.588047 12.471325 48 H 9.671675 8.674387 4.626700 10.894554 10.001358 21 22 23 24 25 21 C 0.000000 22 C 6.830911 0.000000 23 C 4.712970 8.823591 0.000000 24 C 7.818139 2.537825 9.737702 0.000000 25 C 2.087147 7.641168 5.230765 7.970380 0.000000 26 C 8.919987 3.035043 11.051847 1.402920 9.145330 27 C 7.923309 3.766525 9.658377 1.403105 7.717709 28 C 9.957452 4.416211 12.139253 2.424540 9.969405 29 C 9.072224 4.950327 10.880106 2.424689 8.673044 30 C 10.029415 5.215544 12.065329 2.799978 9.757827 31 C 11.259743 6.621174 13.324545 4.229256 10.837082 32 H 4.794825 4.235886 4.841729 5.688578 5.922445 33 H 3.252364 3.764119 6.105016 4.580785 3.887728 34 H 2.648849 4.459148 5.152746 5.927753 4.131731 35 H 6.298036 4.864041 5.739786 4.855319 6.446913 36 H 5.964618 5.803992 4.337255 6.372015 6.411038 37 H 6.875161 4.702333 5.954262 5.378796 7.495197 38 H 3.676529 5.578214 5.086709 5.514821 3.138914 39 H 4.574338 7.202071 3.376877 7.304542 4.135083 40 H 4.612957 8.512981 2.163376 9.950802 5.907850 41 H 5.540610 9.384135 2.145529 9.744868 5.232628 42 H 1.080805 6.891299 4.799887 8.200879 3.147107 43 H 7.560204 1.081076 9.794800 2.946593 8.434238 44 H 3.132076 8.475681 5.778771 8.555216 1.081067 45 H 9.111684 2.745390 11.316580 2.163512 9.562225 46 H 7.258059 4.022663 8.734272 2.146586 6.942412 47 H 10.845757 5.084064 13.141090 3.409975 10.917009 48 H 9.366086 5.891501 11.014414 3.410213 8.734683 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812631 6.127966 8.077159 7.506246 8.384047 33 H 5.692829 4.836637 6.776290 6.072284 6.942404 34 H 6.976403 6.361824 8.189920 7.671556 8.499667 35 H 6.175516 4.653150 7.112681 5.833064 6.969404 36 H 7.656990 6.333574 8.709468 7.566438 8.673575 37 H 6.515656 5.584455 7.613283 6.829141 7.753748 38 H 6.857545 5.123445 7.696287 6.194155 7.411263 39 H 8.699357 6.870715 9.568416 7.934348 9.231991 40 H 11.136051 10.171214 12.359095 11.493728 12.526816 41 H 11.131781 9.360254 12.045736 10.422739 11.726782 42 H 9.237762 8.468690 10.358256 9.676453 10.560785 43 H 2.933859 4.309159 4.265564 5.311137 5.296185 44 H 9.732503 8.151826 10.447825 8.987511 10.109532 45 H 1.085595 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254325 3.315311 0.000000 34 H 9.860567 2.586412 1.779276 0.000000 35 H 8.209478 3.061822 4.262400 4.716026 0.000000 36 H 9.948443 2.505693 4.735633 4.530748 1.776280 37 H 9.061009 2.487798 4.900107 4.856847 1.774644 38 H 8.573012 4.032778 2.551115 3.470922 3.471072 39 H 10.371391 4.285234 4.506256 4.628191 3.475859 40 H 13.875753 4.519556 6.127140 4.669934 6.483466 41 H 12.857395 5.783723 6.574140 6.173511 5.530224 42 H 11.839579 4.719926 3.649179 2.548087 6.703196 43 H 6.631095 5.175624 4.582821 5.225082 5.926549 44 H 11.093480 6.855921 4.776515 5.183204 7.044359 45 H 4.584413 6.847284 5.922236 7.009737 6.633301 46 H 4.601479 5.550362 4.326371 5.843846 3.811741 47 H 2.671109 8.960851 7.679318 9.041072 8.128101 48 H 2.673002 8.033465 6.550682 8.193981 6.060810 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968042 4.812842 0.000000 39 H 3.090799 4.641434 2.413447 0.000000 40 H 5.004391 6.210145 6.009136 4.953679 0.000000 41 H 4.483351 6.254671 4.749602 2.504938 4.301250 42 H 6.199533 7.012994 4.499668 5.237226 4.204091 43 H 6.850909 5.680139 6.555627 8.257516 9.355005 44 H 7.085538 8.241591 3.658947 4.495532 6.698024 45 H 7.966165 6.713299 7.401871 9.220408 11.195448 46 H 5.504455 4.984622 4.192126 5.839714 9.393582 47 H 9.695162 8.521324 8.735843 10.632248 13.276067 48 H 7.813684 7.251122 6.270382 7.896648 11.817919 41 42 43 44 45 41 H 0.000000 42 H 6.003686 0.000000 43 H 10.426751 7.554460 0.000000 44 H 5.441003 4.163721 9.271374 0.000000 45 H 11.588568 9.308023 2.291557 10.231695 0.000000 46 H 8.329006 7.866866 4.771085 7.348490 4.296628 47 H 13.103844 11.201883 4.726094 11.404319 2.462558 48 H 10.348268 10.060866 6.330372 8.927390 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864659 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3647989862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3104550828 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2032. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3135 605. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2032. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3095 1660. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000232 -0.000000837 -0.000000383 2 9 0.000000242 -0.000000291 0.000000446 3 9 -0.000000332 0.000000894 0.000000878 4 8 -0.000000184 0.000000393 0.000000196 5 7 0.000000126 -0.000000030 0.000000898 6 7 0.000000065 -0.000000196 -0.000000436 7 7 0.000000121 0.000000167 0.000000957 8 7 0.000000260 -0.000000076 0.000001543 9 7 -0.000000285 -0.000000153 -0.000001048 10 6 -0.000000059 0.000000180 0.000000207 11 6 -0.000000059 -0.000000046 -0.000000398 12 6 0.000000286 -0.000000228 0.000000402 13 6 -0.000000065 0.000000362 0.000000261 14 6 -0.000000340 0.000000311 -0.000000605 15 6 0.000000315 -0.000000244 -0.000000599 16 6 0.000000109 0.000000154 0.000000383 17 6 -0.000000324 0.000000741 0.000000480 18 6 -0.000000094 -0.000000496 -0.000000855 19 6 -0.000000194 0.000000297 0.000000540 20 6 -0.000000324 0.000000935 0.000000707 21 6 0.000000504 -0.000000128 0.000001367 22 6 0.000000344 -0.000000901 -0.000000790 23 6 -0.000000114 0.000000744 0.000000695 24 6 0.000000023 -0.000000446 -0.000000779 25 6 0.000000392 0.000000377 0.000001613 26 6 0.000000205 -0.000000724 -0.000001025 27 6 -0.000000156 -0.000000039 -0.000000668 28 6 0.000000065 -0.000000626 -0.000001175 29 6 -0.000000127 0.000000008 -0.000000658 30 6 -0.000000110 -0.000000285 -0.000000914 31 6 -0.000000087 -0.000000174 -0.000001068 32 1 0.000000002 -0.000000243 -0.000000254 33 1 0.000000279 -0.000000306 0.000000375 34 1 0.000000327 -0.000000490 0.000000432 35 1 -0.000000414 0.000000477 -0.000000555 36 1 -0.000000396 0.000000502 -0.000000458 37 1 -0.000000327 0.000000178 -0.000000933 38 1 -0.000000089 0.000000424 0.000000538 39 1 -0.000000416 0.000000892 0.000000508 40 1 0.000000085 0.000000131 0.000000677 41 1 -0.000000509 0.000001252 0.000000800 42 1 0.000000488 -0.000000378 0.000001194 43 1 0.000000479 -0.000001161 -0.000000813 44 1 0.000000107 0.000000530 0.000001729 45 1 0.000000291 -0.000001048 -0.000001090 46 1 -0.000000183 0.000000167 -0.000000468 47 1 0.000000183 -0.000000892 -0.000001237 48 1 -0.000000346 0.000000320 -0.000000620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001729 RMS 0.000000591 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 0.000000036 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= -2.27D-12 DEPred=-2.50D-12 R= 9.10D-01 Trust test= 9.10D-01 RLast= 3.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.37118311D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664421D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 -0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 -0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 -0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59496 0.00000 0.00000 -0.00000 -0.00000 2.59496 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 -0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 -0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A4 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 -0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 -0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 -0.00000 0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 -0.00000 0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 0.00000 0.00000 0.00000 0.00000 1.93689 A12 1.92264 0.00000 0.00000 -0.00000 -0.00000 1.92264 A13 1.90726 0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 -0.00000 0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 -0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88471 -0.00000 0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 -0.00000 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0.00000 2.11025 A59 2.25088 -0.00000 0.00000 -0.00000 -0.00000 2.25088 A60 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 A61 2.08615 -0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A63 2.12607 -0.00000 0.00000 -0.00000 -0.00000 2.12607 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.07631 -0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 0.00000 0.00000 0.00000 0.00000 2.00532 A67 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A68 2.15574 -0.00000 0.00000 -0.00000 -0.00000 2.15574 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 -0.00000 0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 0.00000 0.00000 -0.00000 -0.00000 2.10427 A75 2.09013 0.00000 0.00000 0.00000 0.00000 2.09013 A76 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A77 2.08999 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D102 0.02595 0.00000 0.00000 0.00000 0.00000 0.02596 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D104 -3.11844 0.00000 0.00000 0.00000 0.00000 -3.11844 D105 3.13140 -0.00000 0.00000 -0.00000 -0.00000 3.13140 D106 -0.00692 -0.00000 0.00000 -0.00000 -0.00000 -0.00692 D107 -0.00746 -0.00000 0.00000 -0.00000 -0.00000 -0.00746 D108 3.13740 0.00000 0.00000 -0.00000 -0.00000 3.13740 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13922 D111 3.12324 -0.00000 0.00000 -0.00000 -0.00000 3.12324 D112 -0.01164 -0.00000 0.00000 -0.00000 -0.00000 -0.01164 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13818 D115 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D116 0.00007 0.00000 0.00000 0.00000 0.00000 0.00008 D117 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D118 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D119 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D120 -0.00560 -0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.056919D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664388 2.622771 2 9 0 -3.555854 -0.969133 1.768337 3 9 0 -6.961811 -0.892987 -1.449288 4 8 0 -0.770954 0.251592 -1.224663 5 7 0 -2.109163 1.983783 0.749141 6 7 0 1.548944 -1.080075 0.259551 7 7 0 -1.832917 2.689717 -0.368496 8 7 0 -3.694811 3.487537 0.625647 9 7 0 8.590531 0.979996 -1.725807 10 6 0 -1.492861 -0.226084 -0.115076 11 6 0 -0.877928 -1.596628 0.293745 12 6 0 -1.355130 0.789131 1.047528 13 6 0 -2.971501 -0.419450 -0.464913 14 6 0 -0.803467 -2.546283 -0.903092 15 6 0 0.481907 -1.425984 0.908981 16 6 0 -3.932428 -0.776909 0.480845 17 6 0 -3.422347 -0.231628 -1.772448 18 6 0 2.645810 -0.977207 1.082637 19 6 0 -5.275403 -0.941797 0.182407 20 6 0 -4.759810 -0.387373 -2.124196 21 6 0 -3.227284 2.461613 1.316808 22 6 0 2.399120 -1.256203 2.404362 23 6 0 -5.667103 -0.739846 -1.134732 24 6 0 3.931034 -0.573823 0.499593 25 6 0 -2.812042 3.580256 -0.395616 26 6 0 5.129830 -0.655477 1.223752 27 6 0 3.964124 -0.089723 -0.816940 28 6 0 6.329468 -0.255679 0.656727 29 6 0 5.158987 0.311296 -1.394559 30 6 0 6.349582 0.232046 -0.658456 31 6 0 7.584881 0.644221 -1.247513 32 1 0 -1.542632 -2.019849 1.054487 33 1 0 -0.300453 1.052195 1.158491 34 1 0 -1.726039 0.385128 1.988280 35 1 0 -0.126063 -2.143098 -1.657135 36 1 0 -1.792346 -2.676706 -1.350648 37 1 0 -0.432891 -3.524756 -0.586509 38 1 0 -0.969626 1.204761 -1.298564 39 1 0 -2.689632 0.037792 -2.525142 40 1 0 -5.988799 -1.215300 0.951091 41 1 0 -5.101275 -0.239684 -3.142958 42 1 0 -3.649759 2.040210 2.217959 43 1 0 3.081134 -1.233104 3.242843 44 1 0 -2.880755 4.322624 -1.178479 45 1 0 5.131367 -1.047034 2.236273 46 1 0 3.035143 -0.032093 -1.374372 47 1 0 7.254505 -0.322883 1.220357 48 1 0 5.179379 0.688106 -2.412232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443493 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558924 4.266601 6.299780 0.000000 5 N 4.998836 3.442585 6.054510 2.947405 0.000000 6 N 2.562470 5.324256 8.682631 3.059110 4.796736 7 N 5.879784 4.574030 6.348970 2.793786 1.350469 8 N 7.090677 4.602930 5.845309 4.737502 2.188791 9 N 9.348451 12.788385 15.667158 9.403143 11.027983 10 C 3.819708 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367645 2.394352 3.813486 12 C 3.595584 2.907618 6.363842 2.406878 1.443882 13 C 4.992524 2.372978 4.137125 2.422793 2.827205 14 C 3.952139 4.147236 6.399759 2.816481 4.995620 15 C 1.750776 4.153399 7.826523 2.989374 4.285523 16 C 5.224042 1.355136 3.593891 3.736507 3.319292 17 C 6.226583 3.619240 3.615195 2.750174 3.604291 18 C 2.538183 6.239462 9.936001 4.302076 5.611457 19 C 6.539889 2.339395 2.347080 4.867657 4.348021 20 C 7.383138 4.115795 2.357955 4.138648 4.572130 21 C 5.877050 3.475896 5.731607 4.168552 1.341924 22 C 1.713894 5.995720 10.129639 5.049024 5.793262 23 C 7.492605 3.596909 1.341143 4.996330 4.860666 24 C 3.977812 7.603912 11.070414 5.075732 6.564115 25 C 7.021217 5.092434 6.191987 3.991662 2.086440 26 C 4.708228 8.708390 12.385852 6.452655 7.719713 27 C 4.964739 8.000443 10.973657 4.764839 6.605820 28 C 6.082118 9.973179 13.472177 7.362944 8.731222 29 C 6.284174 9.359052 12.180601 5.932674 7.760069 30 C 6.762409 10.268876 13.382238 7.143038 8.752158 31 C 8.187732 11.653937 14.629080 8.365086 9.987770 32 H 2.799489 2.380472 6.075048 3.308997 4.055030 33 H 3.259624 3.880118 7.413362 2.557686 2.075297 34 H 3.275451 2.287055 6.392477 3.354552 2.058627 35 H 4.394585 4.987536 6.952225 2.517431 5.172427 36 H 4.823998 3.969110 5.469438 3.103876 5.121489 37 H 3.893220 4.672195 7.092066 3.844780 5.910826 38 H 5.153866 4.562924 6.350555 0.976455 2.469518 39 H 6.420449 4.494241 4.502813 2.327720 3.852890 40 H 6.956524 2.578315 2.610069 5.840512 5.032543 41 H 8.336567 5.200119 2.599406 4.761606 5.389339 42 H 5.765103 3.044195 5.746480 4.830975 2.129330 43 H 2.451460 6.803930 11.090200 6.082887 6.595915 44 H 7.966709 6.094438 6.628043 4.585487 3.127499 45 H 4.442547 8.700163 12.643261 6.964330 7.988910 46 H 4.885519 7.361787 10.034233 3.819589 5.919202 47 H 6.788877 10.843513 14.476037 8.409288 9.655104 48 H 7.107344 9.824861 12.281515 6.083365 8.049591 6 7 8 9 10 6 N 0.000000 7 N 5.103211 0.000000 8 N 6.963768 2.256432 0.000000 9 N 7.600624 10.649587 12.757222 0.000000 10 C 3.181544 2.946482 4.380438 10.282211 0.000000 11 C 2.481472 4.441094 5.821832 10.018447 1.556813 12 C 3.542384 2.417774 3.596316 10.326857 1.549607 13 C 4.625548 3.312489 4.120322 11.714473 1.531716 14 C 3.005884 5.362951 6.863228 10.067705 2.545497 15 C 1.296140 4.891764 6.455071 8.858929 2.527481 16 C 5.494207 4.140871 4.273515 12.836686 2.570995 17 C 5.437151 3.609934 4.433654 12.073915 2.543586 18 C 1.375197 5.967505 7.768285 6.859861 4.373477 19 C 6.826183 5.034093 4.723742 14.127939 3.861135 20 C 6.779562 4.595395 4.869372 13.426094 3.838689 21 C 6.039346 2.199213 1.322424 12.292820 3.504601 22 C 2.313879 6.416320 7.924827 7.771258 4.749340 23 C 7.357385 5.200961 4.985945 14.373147 4.327580 24 C 2.447093 6.680375 8.640836 5.392371 5.469678 25 C 6.416083 1.323813 1.353091 11.770702 4.038213 26 C 3.732655 7.887042 9.767117 4.832299 6.770294 27 C 2.823601 6.444538 8.575379 4.834664 5.503625 28 C 4.867319 8.737905 10.700411 3.509381 7.860368 29 C 4.207660 7.456300 9.620783 3.511748 6.795067 30 C 5.060684 8.548539 10.636586 2.592396 7.874583 31 C 6.455771 9.677378 11.782386 1.163117 9.189410 32 H 3.327603 4.928403 5.928498 10.927492 2.141950 33 H 2.962252 2.713229 4.211470 9.347404 2.162824 34 H 3.982566 3.298021 3.918900 10.980888 2.202739 35 H 2.758505 5.284888 7.046354 9.259451 2.814431 36 H 4.038092 5.455709 6.747075 11.014370 2.760775 37 H 3.258827 6.373953 7.828263 10.149528 3.496716 38 H 3.740507 1.953302 4.042312 9.572338 1.929180 39 H 5.193233 3.523888 4.778975 11.347632 2.703758 40 H 7.570606 5.853359 5.242612 14.984724 4.725327 41 H 7.517229 5.192416 5.483859 13.818882 4.710510 42 H 6.371660 3.226844 2.152265 12.903567 3.902736 43 H 3.357239 7.251082 8.663001 7.742011 5.762911 44 H 7.132974 2.102480 2.148238 11.960899 4.873174 45 H 4.091733 8.321621 10.052754 5.636731 7.076948 46 H 2.444741 5.667279 7.853671 5.657752 4.703858 47 H 5.835230 9.704713 11.608639 3.487455 8.849246 48 H 4.841998 7.573348 9.788604 3.491752 7.115578 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482293 17 C 3.550556 3.642472 1.395775 3.601658 4.884644 18 C 3.663709 4.373638 5.853220 4.278158 2.216762 19 C 4.447357 4.371851 2.449456 4.873488 5.823140 20 C 4.730512 4.799566 2.439733 4.669544 6.144467 21 C 4.799526 2.524810 3.397128 5.990147 5.388676 22 C 3.912754 4.485397 6.146256 4.781227 2.437354 23 C 5.070584 5.068840 2.795994 5.193441 6.515971 24 C 4.920836 5.486475 6.971305 5.317295 3.576346 25 C 5.569214 3.463472 4.003483 6.467332 6.133067 26 C 6.151735 6.646251 8.278820 6.580473 4.721858 27 C 5.191325 5.704655 6.952376 5.363956 4.109772 28 C 7.340059 7.765141 9.369788 7.652363 5.968854 29 C 6.552472 6.973223 8.216025 6.630094 5.495408 30 C 7.515825 7.910961 9.345827 7.677568 6.295675 31 C 8.889096 9.231036 10.638659 8.981221 7.706390 32 H 1.095297 2.815239 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177582 2.610692 34 H 2.741915 1.088946 2.866475 4.219519 3.052873 35 H 2.160986 4.174180 3.533960 1.090877 2.732916 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709343 3.775491 3.728407 39 H 3.728233 3.887078 2.129099 3.586935 4.898418 40 H 5.167060 5.049547 3.426738 5.665437 6.474272 41 H 5.611495 5.714213 3.426394 5.367360 6.999817 42 H 4.961072 2.863639 3.702400 6.235243 5.549648 43 H 4.950102 5.346895 7.144500 5.831239 3.498585 44 H 6.419992 4.446146 4.796319 7.181423 6.979361 45 H 6.339329 6.845382 8.564271 6.879361 4.850029 46 H 4.532384 5.080798 6.087441 4.612828 3.698059 47 H 8.283568 8.682872 10.364393 8.624584 6.868905 48 H 7.016644 7.394590 8.453140 6.966579 6.129117 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418199 4.103060 6.809813 4.130963 4.722908 22 C 6.634617 7.237747 1.373191 7.995889 8.515456 23 C 2.370772 2.388284 8.606834 1.388908 1.387969 24 C 7.866106 7.703991 1.467808 9.219246 9.080187 25 C 4.583484 4.098609 7.262496 5.181816 4.745931 26 C 9.093469 9.071747 2.508740 10.461130 10.444406 27 C 8.031936 7.449368 2.476685 9.332394 8.826355 28 C 10.276630 10.049844 3.777743 11.634808 11.433415 29 C 9.346398 8.606791 3.756700 10.627020 9.970107 30 C 10.394023 9.846144 4.267507 11.714317 11.222774 31 C 11.732657 11.054489 5.696758 13.036373 12.418702 32 H 2.754104 3.837008 4.316357 3.981997 4.808247 33 H 4.122629 4.470439 3.578364 5.447832 5.721386 34 H 2.913905 4.171441 4.667891 4.197606 5.168460 35 H 4.574477 3.812152 4.068038 5.598458 4.977181 36 H 3.397579 2.968708 5.339139 4.182326 3.826914 37 H 4.575660 4.603042 4.330642 5.541916 5.561465 38 H 3.983906 2.881600 4.847935 5.033955 4.193096 39 H 3.353242 1.084438 6.520217 3.869965 2.151084 40 H 2.154526 3.869361 8.638893 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321690 4.597425 7.073044 3.959616 5.097026 43 H 7.551609 8.273534 2.218441 8.904091 9.539433 44 H 5.464852 4.624644 7.983969 5.941421 5.158420 45 H 9.236172 9.481600 2.741121 10.608029 10.829784 46 H 7.248698 6.472824 2.661148 8.503899 7.838990 47 H 11.220538 11.088750 4.656949 12.588049 12.471325 48 H 9.671669 8.674383 4.626699 10.894549 10.001355 21 22 23 24 25 21 C 0.000000 22 C 6.830911 0.000000 23 C 4.712972 8.823592 0.000000 24 C 7.818134 2.537824 9.737701 0.000000 25 C 2.087147 7.641166 5.230769 7.970373 0.000000 26 C 8.919992 3.035043 11.051847 1.402920 9.145333 27 C 7.923291 3.766523 9.658374 1.403105 7.717687 28 C 9.957454 4.416211 12.139253 2.424540 9.969405 29 C 9.072205 4.950325 10.880103 2.424688 8.673021 30 C 10.029406 5.215543 12.065327 2.799977 9.757814 31 C 11.259732 6.621172 13.324543 4.229256 10.837068 32 H 4.794827 4.235886 4.841730 5.688578 5.922447 33 H 3.252363 3.764119 6.105016 4.580782 3.887727 34 H 2.648849 4.459151 5.152743 5.927752 4.131731 35 H 6.298037 4.864041 5.739786 4.855321 6.446914 36 H 5.964620 5.803992 4.337256 6.372016 6.411041 37 H 6.875163 4.702333 5.954264 5.378798 7.495198 38 H 3.676529 5.578213 5.086711 5.514816 3.138915 39 H 4.574337 7.202071 3.376877 7.304540 4.135084 40 H 4.612960 8.512982 2.163377 9.950800 5.907856 41 H 5.540610 9.384136 2.145529 9.744867 5.232630 42 H 1.080805 6.891300 4.799888 8.200876 3.147107 43 H 7.560204 1.081076 9.794801 2.946591 8.434236 44 H 3.132076 8.475679 5.778776 8.555208 1.081067 45 H 9.111699 2.745392 11.316580 2.163512 9.562238 46 H 7.258031 4.022661 8.734268 2.146587 6.942377 47 H 10.845765 5.084064 13.141090 3.409975 10.917015 48 H 9.366058 5.891499 11.014410 3.410213 8.734648 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812629 6.127967 8.077157 7.506248 8.384047 33 H 5.692835 4.836622 6.776294 6.072271 6.942399 34 H 6.976410 6.361815 8.189924 7.671546 8.499664 35 H 6.175511 4.653161 7.112678 5.833074 6.969408 36 H 7.656985 6.333583 8.709466 7.566447 8.673578 37 H 6.515648 5.584469 7.613278 6.829154 7.753752 38 H 6.857545 5.123430 7.696286 6.194142 7.411256 39 H 8.699357 6.870712 9.568416 7.934346 9.231989 40 H 11.136052 10.171211 12.359095 11.493724 12.526814 41 H 11.131781 9.360252 12.045736 10.422738 11.726781 42 H 9.237768 8.468674 10.358259 9.676437 10.560778 43 H 2.933860 4.309155 4.265563 5.311133 5.296182 44 H 9.732506 8.151802 10.447825 8.987485 10.109518 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254319 3.315310 0.000000 34 H 9.860563 2.586411 1.779276 0.000000 35 H 8.209483 3.061822 4.262401 4.716025 0.000000 36 H 9.948446 2.505693 4.735634 4.530747 1.776280 37 H 9.061014 2.487798 4.900107 4.856847 1.774644 38 H 8.573004 4.032778 2.551115 3.470922 3.471071 39 H 10.371389 4.285235 4.506256 4.628189 3.475860 40 H 13.875751 4.519556 6.127139 4.669931 6.483465 41 H 12.857394 5.783725 6.574139 6.173509 5.530225 42 H 11.839570 4.719929 3.649178 2.548087 6.703197 43 H 6.631092 5.175624 4.582821 5.225085 5.926549 44 H 11.093464 6.855923 4.776514 5.183204 7.044360 45 H 4.584413 6.847280 5.922250 7.009750 6.633291 46 H 4.601479 5.550365 4.326346 5.843830 3.811761 47 H 2.671109 8.960849 7.679326 9.041081 8.128095 48 H 2.673002 8.033467 6.550662 8.193967 6.060826 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968044 4.812842 0.000000 39 H 3.090802 4.641436 2.413448 0.000000 40 H 5.004391 6.210146 6.009138 4.953679 0.000000 41 H 4.483354 6.254674 4.749604 2.504938 4.301250 42 H 6.199535 7.012997 4.499669 5.237225 4.204094 43 H 6.850909 5.680139 6.555625 8.257516 9.355006 44 H 7.085542 8.241592 3.658948 4.495533 6.698030 45 H 7.966155 6.713283 7.401876 9.220409 11.195449 46 H 5.504470 4.984645 4.192103 5.839709 9.393577 47 H 9.695156 8.521315 8.735845 10.632248 13.276069 48 H 7.813698 7.251141 6.270363 7.896644 11.817914 41 42 43 44 45 41 H 0.000000 42 H 6.003686 0.000000 43 H 10.426752 7.554462 0.000000 44 H 5.441006 4.163721 9.271371 0.000000 45 H 11.588568 9.308039 2.291562 10.231708 0.000000 46 H 8.329003 7.866841 4.771080 7.348454 4.296628 47 H 13.103844 11.201892 4.726094 11.404325 2.462558 48 H 10.348266 10.060842 6.330367 8.927352 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3648893783 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3105454773 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 3306. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2146 1030. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 3306. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2485 984. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000334 -0.000000900 -0.000000618 2 9 0.000000226 -0.000000265 0.000000289 3 9 -0.000000252 0.000000903 0.000000897 4 8 -0.000000184 0.000000407 0.000000228 5 7 0.000000404 -0.000000118 0.000000962 6 7 0.000000030 -0.000000220 -0.000000502 7 7 0.000000164 0.000000317 0.000001244 8 7 0.000000447 0.000000256 0.000001722 9 7 -0.000000149 -0.000000111 -0.000001119 10 6 -0.000000001 0.000000105 0.000000179 11 6 -0.000000124 -0.000000030 -0.000000276 12 6 0.000000195 -0.000000203 0.000000505 13 6 -0.000000076 0.000000322 0.000000401 14 6 -0.000000291 0.000000306 -0.000000588 15 6 -0.000000012 -0.000000275 -0.000000488 16 6 -0.000000014 0.000000119 0.000000405 17 6 -0.000000284 0.000000735 0.000000521 18 6 0.000000127 -0.000000546 -0.000000742 19 6 0.000000056 0.000000309 0.000000654 20 6 -0.000000355 0.000000942 0.000000674 21 6 0.000000319 -0.000000236 0.000001117 22 6 0.000000362 -0.000000793 -0.000000743 23 6 -0.000000298 0.000000710 0.000000690 24 6 0.000000057 -0.000000436 -0.000000760 25 6 0.000000031 0.000000172 0.000001345 26 6 0.000000080 -0.000000739 -0.000001001 27 6 -0.000000141 -0.000000097 -0.000000594 28 6 0.000000123 -0.000000693 -0.000000949 29 6 -0.000000312 0.000000024 -0.000000801 30 6 -0.000000102 -0.000000279 -0.000000953 31 6 -0.000000064 -0.000000167 -0.000001051 32 1 0.000000049 -0.000000198 -0.000000341 33 1 0.000000269 -0.000000344 0.000000362 34 1 0.000000385 -0.000000450 0.000000402 35 1 -0.000000407 0.000000472 -0.000000591 36 1 -0.000000399 0.000000508 -0.000000463 37 1 -0.000000337 0.000000191 -0.000000921 38 1 -0.000000132 0.000000405 0.000000511 39 1 -0.000000386 0.000000912 0.000000445 40 1 0.000000071 0.000000142 0.000000616 41 1 -0.000000521 0.000001256 0.000000759 42 1 0.000000535 -0.000000399 0.000001191 43 1 0.000000424 -0.000001169 -0.000000840 44 1 0.000000138 0.000000540 0.000001733 45 1 0.000000310 -0.000000993 -0.000001136 46 1 -0.000000197 0.000000159 -0.000000483 47 1 0.000000210 -0.000000864 -0.000001251 48 1 -0.000000309 0.000000310 -0.000000645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001733 RMS 0.000000589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000030 Search for a local minimum. Step number 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= 8.64D-12 DEPred=-3.06D-12 R=-2.83D+00 Trust test=-2.83D+00 RLast= 4.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.66348027D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664427D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001578 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 -0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59496 -0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 -0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 -0.00000 0.00000 -0.00000 -0.00000 1.86151 A3 2.09059 0.00000 0.00000 0.00000 0.00000 2.09060 A4 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 0.00000 0.00000 -0.00000 -0.00000 2.26832 A6 1.95702 0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 -0.00000 0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 0.00000 0.00000 -0.00000 -0.00000 1.90030 A11 1.93689 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 -0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 -0.00000 0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.94453 -0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 -0.00000 0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 -0.00000 0.00000 -0.00000 -0.00000 1.92505 A19 1.91038 0.00000 0.00000 -0.00000 -0.00000 1.91038 A20 1.88470 0.00000 0.00000 0.00000 0.00000 1.88471 A21 1.91835 0.00000 0.00000 0.00000 0.00000 1.91835 A22 1.90272 -0.00000 0.00000 0.00000 0.00000 1.90272 A23 1.88349 -0.00000 0.00000 0.00000 0.00000 1.88349 A24 1.89623 -0.00000 0.00000 -0.00000 -0.00000 1.89623 A25 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90749 0.00000 0.00000 -0.00000 -0.00000 1.90749 A27 2.14424 0.00000 0.00000 0.00000 0.00000 2.14424 A28 2.10457 -0.00000 0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 -0.00000 0.00000 -0.00000 -0.00000 2.03435 A30 1.91942 0.00000 0.00000 0.00000 0.00000 1.91942 A31 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A32 1.92369 -0.00000 0.00000 -0.00000 -0.00000 1.92369 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A38 2.17768 0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04553 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2.11025 A59 2.25088 0.00000 0.00000 0.00000 0.00000 2.25088 A60 2.06926 0.00000 0.00000 -0.00000 -0.00000 2.06926 A61 2.08615 0.00000 0.00000 0.00000 0.00000 2.08615 A62 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A63 2.12607 0.00000 0.00000 0.00000 0.00000 2.12607 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.07631 0.00000 0.00000 -0.00000 -0.00000 2.07631 A66 2.00532 -0.00000 0.00000 -0.00000 -0.00000 2.00532 A67 2.12209 0.00000 0.00000 -0.00000 -0.00000 2.12209 A68 2.15574 0.00000 0.00000 0.00000 0.00000 2.15574 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09860 0.00000 0.00000 0.00000 0.00000 2.09860 A71 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A72 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A73 2.07171 -0.00000 0.00000 -0.00000 -0.00000 2.07171 A74 2.10427 -0.00000 0.00000 -0.00000 -0.00000 2.10427 A75 2.09013 -0.00000 0.00000 -0.00000 -0.00000 2.09013 A76 2.10304 0.00000 0.00000 0.00000 0.00000 2.10304 A77 2.08999 -0.00000 0.00000 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1.06004 0.00000 0.00000 -0.00000 -0.00000 1.06003 D12 3.12999 -0.00000 0.00000 -0.00000 -0.00000 3.12999 D13 1.93670 -0.00000 0.00000 -0.00001 -0.00001 1.93669 D14 -2.26985 -0.00000 0.00000 -0.00001 -0.00001 -2.26985 D15 -0.19990 -0.00000 0.00000 -0.00001 -0.00001 -0.19990 D16 -0.02238 -0.00000 0.00000 -0.00000 -0.00000 -0.02239 D17 3.12538 0.00000 0.00000 0.00000 0.00000 3.12538 D18 -2.99073 -0.00000 0.00000 0.00000 0.00000 -2.99073 D19 0.15703 0.00000 0.00000 0.00001 0.00001 0.15704 D20 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D21 3.12163 -0.00000 0.00000 -0.00000 -0.00000 3.12162 D22 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D23 -3.12624 0.00000 0.00000 -0.00000 -0.00000 -3.12624 D24 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D25 3.13091 -0.00000 0.00000 -0.00000 -0.00000 3.13091 D26 0.01887 0.00000 0.00000 0.00000 0.00000 0.01888 D27 -3.12921 0.00000 0.00000 0.00000 0.00000 -3.12921 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13961 0.00000 0.00000 0.00000 0.00000 3.13961 D30 -0.91732 0.00000 0.00000 0.00000 0.00000 -0.91732 D31 1.23694 0.00000 0.00000 -0.00000 -0.00000 1.23694 D32 -2.99583 0.00000 0.00000 0.00000 0.00000 -2.99583 D33 -2.98712 0.00000 0.00000 0.00000 0.00000 -2.98712 D34 -0.83286 -0.00000 0.00000 0.00000 0.00000 -0.83286 D35 1.21756 -0.00000 0.00000 0.00000 0.00000 1.21756 D36 1.18781 -0.00000 0.00000 -0.00000 -0.00000 1.18781 D37 -2.94111 -0.00000 0.00000 -0.00000 -0.00000 -2.94111 D38 -0.89070 -0.00000 0.00000 -0.00000 -0.00000 -0.89070 D39 1.24339 -0.00000 0.00000 0.00000 0.00000 1.24339 D40 -0.83723 -0.00000 0.00000 0.00000 0.00000 -0.83723 D41 -2.94613 0.00000 0.00000 0.00000 0.00000 -2.94613 D42 -2.98317 0.00000 0.00000 0.00000 0.00000 -2.98317 D43 1.21939 -0.00000 0.00000 0.00000 0.00000 1.21939 D44 -0.88951 0.00000 0.00000 0.00000 0.00000 -0.88950 D45 -0.88112 0.00000 0.00000 0.00000 0.00000 -0.88111 D46 -2.96174 -0.00000 0.00000 0.00000 0.00000 -2.96174 D47 1.21255 0.00000 0.00000 0.00000 0.00000 1.21255 D48 -3.04563 -0.00000 0.00000 0.00000 0.00000 -3.04562 D49 0.08833 -0.00000 0.00000 0.00000 0.00000 0.08833 D50 1.16823 -0.00000 0.00000 0.00000 0.00000 1.16823 D51 -1.98101 -0.00000 0.00000 0.00000 0.00000 -1.98101 D52 -0.94312 0.00000 0.00000 0.00000 0.00000 -0.94312 D53 2.19083 0.00000 0.00000 0.00000 0.00000 2.19084 D54 1.11654 0.00000 0.00000 0.00000 0.00000 1.11654 D55 -0.98093 0.00000 0.00000 0.00000 0.00000 -0.98093 D56 -3.07539 0.00000 0.00000 0.00000 0.00000 -3.07539 D57 -1.04883 0.00000 0.00000 0.00000 0.00000 -1.04883 D58 3.13688 0.00000 0.00000 0.00000 0.00000 3.13688 D59 1.04243 0.00000 0.00000 0.00000 0.00000 1.04243 D60 -3.12007 -0.00000 0.00000 0.00000 0.00000 -3.12007 D61 1.06564 -0.00000 0.00000 0.00000 0.00000 1.06564 D62 -1.02881 -0.00000 0.00000 0.00000 0.00000 -1.02881 D63 1.88620 -0.00000 0.00000 -0.00000 -0.00000 1.88620 D64 -1.23837 -0.00000 0.00000 -0.00000 -0.00000 -1.23837 D65 -2.23458 -0.00000 0.00000 -0.00000 -0.00000 -2.23458 D66 0.92404 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0.00000 0.00000 0.00000 -0.00688 D85 0.00364 0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.12485 0.00000 0.00000 -0.00000 -0.00000 -3.12485 D87 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D88 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D89 -2.95860 -0.00000 0.00000 -0.00002 -0.00002 -2.95863 D90 0.18580 -0.00000 0.00000 -0.00002 -0.00002 0.18577 D91 0.20000 -0.00000 0.00000 -0.00003 -0.00003 0.19997 D92 -2.93878 -0.00000 0.00000 -0.00003 -0.00003 -2.93881 D93 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D94 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D95 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13924 0.00000 0.00000 -0.00000 -0.00000 3.13924 D98 -0.00291 0.00000 0.00000 0.00000 0.00000 -0.00291 D99 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D100 3.13945 0.00000 0.00000 -0.00000 -0.00000 3.13945 D101 -3.12983 0.00000 0.00000 -0.00000 -0.00000 -3.12983 D102 0.02596 -0.00000 0.00000 -0.00000 -0.00000 0.02595 D103 0.00896 0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11844 -0.00000 0.00000 -0.00000 -0.00000 -3.11844 D105 3.13140 0.00000 0.00000 0.00000 0.00000 3.13140 D106 -0.00692 -0.00000 0.00000 0.00000 0.00000 -0.00692 D107 -0.00746 0.00000 0.00000 0.00000 0.00000 -0.00746 D108 3.13740 -0.00000 0.00000 0.00000 0.00000 3.13740 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13922 -0.00000 0.00000 -0.00000 -0.00000 -3.13922 D111 3.12324 0.00000 0.00000 0.00000 0.00000 3.12324 D112 -0.01164 0.00000 0.00000 0.00000 0.00000 -0.01164 D113 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13818 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D116 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00007 D117 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D119 3.13304 0.00000 0.00000 0.00000 0.00000 3.13304 D120 -0.00560 0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.209550D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664391 2.622768 2 9 0 -3.555855 -0.969134 1.768335 3 9 0 -6.961809 -0.892986 -1.449292 4 8 0 -0.770954 0.251600 -1.224660 5 7 0 -2.109166 1.983784 0.749151 6 7 0 1.548945 -1.080074 0.259549 7 7 0 -1.832923 2.689721 -0.368485 8 7 0 -3.694820 3.487532 0.625659 9 7 0 8.590535 0.979983 -1.725811 10 6 0 -1.492861 -0.226080 -0.115075 11 6 0 -0.877927 -1.596625 0.293741 12 6 0 -1.355131 0.789131 1.047533 13 6 0 -2.971501 -0.419447 -0.464914 14 6 0 -0.803465 -2.546275 -0.903099 15 6 0 0.481908 -1.425983 0.908978 16 6 0 -3.932428 -0.776908 0.480843 17 6 0 -3.422346 -0.231623 -1.772449 18 6 0 2.645811 -0.977206 1.082635 19 6 0 -5.275402 -0.941797 0.182404 20 6 0 -4.759809 -0.387368 -2.124197 21 6 0 -3.227290 2.461606 1.316817 22 6 0 2.399120 -1.256204 2.404361 23 6 0 -5.667102 -0.739845 -1.134735 24 6 0 3.931036 -0.573823 0.499592 25 6 0 -2.812052 3.580255 -0.395604 26 6 0 5.129828 -0.655451 1.223761 27 6 0 3.964131 -0.089752 -0.816951 28 6 0 6.329467 -0.255656 0.656735 29 6 0 5.158994 0.311264 -1.394571 30 6 0 6.349585 0.232039 -0.658459 31 6 0 7.584885 0.644211 -1.247516 32 1 0 -1.542631 -2.019849 1.054482 33 1 0 -0.300454 1.052196 1.158494 34 1 0 -1.726037 0.385125 1.988284 35 1 0 -0.126061 -2.143089 -1.657140 36 1 0 -1.792344 -2.676698 -1.350656 37 1 0 -0.432889 -3.524750 -0.586519 38 1 0 -0.969630 1.204769 -1.298559 39 1 0 -2.689631 0.037799 -2.525142 40 1 0 -5.988799 -1.215303 0.951086 41 1 0 -5.101273 -0.239678 -3.142959 42 1 0 -3.649764 2.040198 2.217966 43 1 0 3.081134 -1.233108 3.242841 44 1 0 -2.880767 4.322625 -1.178465 45 1 0 5.131361 -1.046984 2.236292 46 1 0 3.035153 -0.032142 -1.374390 47 1 0 7.254499 -0.322840 1.220374 48 1 0 5.179390 0.688051 -2.412253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443494 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558923 4.266601 6.299780 0.000000 5 N 4.998835 3.442582 6.054511 2.947405 0.000000 6 N 2.562469 5.324258 8.682631 3.059112 4.796740 7 N 5.879784 4.574026 6.348970 2.793787 1.350469 8 N 7.090676 4.602922 5.845304 4.737502 2.188791 9 N 9.348452 12.788389 15.667160 9.403147 11.027994 10 C 3.819707 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120812 6.367644 2.394352 3.813486 12 C 3.595584 2.907617 6.363843 2.406878 1.443882 13 C 4.992524 2.372978 4.137125 2.422793 2.827205 14 C 3.952139 4.147238 6.399758 2.816481 4.995620 15 C 1.750776 4.153400 7.826522 2.989375 4.285524 16 C 5.224042 1.355136 3.593890 3.736507 3.319291 17 C 6.226582 3.619240 3.615195 2.750173 3.604293 18 C 2.538183 6.239464 9.936001 4.302077 5.611460 19 C 6.539889 2.339395 2.347080 4.867656 4.348020 20 C 7.383137 4.115794 2.357955 4.138648 4.572133 21 C 5.877050 3.475888 5.731604 4.168551 1.341924 22 C 1.713894 5.995720 10.129638 5.049023 5.793262 23 C 7.492605 3.596909 1.341143 4.996330 4.860667 24 C 3.977812 7.603914 11.070415 5.075734 6.564120 25 C 7.021218 5.092427 6.191981 3.991661 2.086440 26 C 4.708228 8.708389 12.385852 6.452653 7.719705 27 C 4.964740 8.000450 10.973660 4.764848 6.605843 28 C 6.082118 9.973178 13.472177 7.362943 8.731217 29 C 6.284175 9.359059 12.180603 5.932682 7.760091 30 C 6.762410 10.268879 13.382239 7.143042 8.752168 31 C 8.187733 11.653941 14.629081 8.365089 9.987781 32 H 2.799489 2.380474 6.075047 3.308996 4.055030 33 H 3.259625 3.880118 7.413363 2.557684 2.075297 34 H 3.275449 2.287057 6.392481 3.354552 2.058628 35 H 4.394585 4.987538 6.952224 2.517432 5.172428 36 H 4.823998 3.969112 5.469436 3.103876 5.121489 37 H 3.893220 4.672197 7.092063 3.844780 5.910826 38 H 5.153867 4.562922 6.350552 0.976454 2.469519 39 H 6.420447 4.494241 4.502813 2.327720 3.852893 40 H 6.956525 2.578316 2.610068 5.840512 5.032542 41 H 8.336566 5.200119 2.599406 4.761606 5.389342 42 H 5.765101 3.044186 5.746477 4.830974 2.129329 43 H 2.451459 6.803930 11.090199 6.082887 6.595915 44 H 7.966709 6.094431 6.628036 4.585486 3.127499 45 H 4.442547 8.700159 12.643260 6.964326 7.988890 46 H 4.885520 7.361797 10.034238 3.819605 5.919240 47 H 6.788877 10.843510 14.476036 8.409285 9.655091 48 H 7.107345 9.824871 12.281519 6.083376 8.049624 6 7 8 9 10 6 N 0.000000 7 N 5.103216 0.000000 8 N 6.963773 2.256432 0.000000 9 N 7.600624 10.649601 12.757240 0.000000 10 C 3.181546 2.946482 4.380436 10.282215 0.000000 11 C 2.481473 4.441095 5.821830 10.018447 1.556813 12 C 3.542387 2.417774 3.596316 10.326865 1.549607 13 C 4.625549 3.312489 4.120318 11.714476 1.531715 14 C 3.005883 5.362952 6.863225 10.067701 2.545497 15 C 1.296140 4.891766 6.455072 8.858929 2.527482 16 C 5.494209 4.140869 4.273508 12.836689 2.570995 17 C 5.437152 3.609935 4.433652 12.073917 2.543586 18 C 1.375198 5.967509 7.768289 6.859862 4.373478 19 C 6.826184 5.034091 4.723735 14.127942 3.861135 20 C 6.779562 4.595396 4.869370 13.426096 3.838689 21 C 6.039349 2.199213 1.322424 12.292835 3.504599 22 C 2.313879 6.416321 7.924828 7.771259 4.749340 23 C 7.357386 5.200961 4.985940 14.373149 4.327580 24 C 2.447093 6.680381 8.640843 5.392371 5.469680 25 C 6.416088 1.323813 1.353091 11.770721 4.038211 26 C 3.732657 7.887035 9.767110 4.832300 6.770292 27 C 2.823599 6.444565 8.575407 4.834664 5.503633 28 C 4.867320 8.737901 10.700408 3.509382 7.860367 29 C 4.207658 7.456327 9.620813 3.511749 6.795074 30 C 5.060684 8.548550 10.636600 2.592396 7.874586 31 C 6.455771 9.677392 11.782402 1.163117 9.189413 32 H 3.327603 4.928403 5.928495 10.927492 2.141949 33 H 2.962255 2.713229 4.211472 9.347412 2.162824 34 H 3.982567 3.298021 3.918900 10.980893 2.202739 35 H 2.758504 5.284890 7.046354 9.259446 2.814432 36 H 4.038091 5.455709 6.747071 11.014365 2.760775 37 H 3.258825 6.373954 7.828261 10.149522 3.496716 38 H 3.740512 1.953304 4.042312 9.572347 1.929180 39 H 5.193233 3.523891 4.778976 11.347633 2.703758 40 H 7.570608 5.853357 5.242603 14.984727 4.725327 41 H 7.517229 5.192418 5.483857 13.818882 4.710510 42 H 6.371662 3.226844 2.152265 12.903579 3.902734 43 H 3.357239 7.251084 8.663003 7.742014 5.762911 44 H 7.132979 2.102480 2.148238 11.960920 4.873172 45 H 4.091737 8.321602 10.052733 5.636731 7.076943 46 H 2.444735 5.667322 7.853715 5.657753 4.703871 47 H 5.835232 9.704702 11.608626 3.487455 8.849243 48 H 4.841995 7.573388 9.788647 3.491753 7.115589 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068515 0.000000 15 C 1.502261 2.881083 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482294 17 C 3.550554 3.642473 1.395775 3.601655 4.884643 18 C 3.663710 4.373639 5.853221 4.278157 2.216762 19 C 4.447356 4.371852 2.449455 4.873488 5.823141 20 C 4.730510 4.799568 2.439733 4.669541 6.144466 21 C 4.799524 2.524810 3.397125 5.990145 5.388676 22 C 3.912754 4.485396 6.146256 4.781227 2.437354 23 C 5.070583 5.068841 2.795994 5.193440 6.515971 24 C 4.920836 5.486478 6.971306 5.317293 3.576347 25 C 5.569212 3.463472 4.003479 6.467329 6.133068 26 C 6.151737 6.646244 8.278819 6.580480 4.721860 27 C 5.191323 5.704672 6.952382 5.363944 4.109771 28 C 7.340061 7.765136 9.369787 7.652368 5.968855 29 C 6.552470 6.973239 8.216030 6.630083 5.495407 30 C 7.515825 7.910967 9.345830 7.677565 6.295675 31 C 8.889096 9.231043 10.638662 8.981217 7.706391 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177582 2.610693 34 H 2.741915 1.088946 2.866477 4.219519 3.052873 35 H 2.160986 4.174180 3.533960 1.090877 2.732916 36 H 2.169506 4.237268 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012760 1.093144 2.734628 38 H 3.223606 2.413610 2.709341 3.775491 3.728409 39 H 3.728231 3.887080 2.129099 3.586932 4.898417 40 H 5.167061 5.049548 3.426738 5.665437 6.474273 41 H 5.611494 5.714215 3.426394 5.367357 6.999816 42 H 4.961069 2.863638 3.702397 6.235239 5.549646 43 H 4.950101 5.346894 7.144500 5.831238 3.498585 44 H 6.419991 4.446146 4.796315 7.181421 6.979362 45 H 6.339334 6.845366 8.564268 6.879376 4.850032 46 H 4.532380 5.080826 6.087450 4.612805 3.698057 47 H 8.283571 8.682862 10.364391 8.624593 6.868907 48 H 7.016641 7.394613 8.453148 6.966561 6.129115 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608744 6.747587 0.000000 19 C 1.385581 2.785608 7.972283 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418193 4.103058 6.809816 4.130958 4.722907 22 C 6.634617 7.237746 1.373191 7.995889 8.515455 23 C 2.370772 2.388284 8.606835 1.388909 1.387969 24 C 7.866108 7.703992 1.467808 9.219247 9.080188 25 C 4.583478 4.098606 7.262501 5.181809 4.745927 26 C 9.093468 9.071746 2.508741 10.461129 10.444405 27 C 8.031942 7.449372 2.476685 9.332398 8.826358 28 C 10.276630 10.049843 3.777743 11.634808 11.433414 29 C 9.346403 8.606795 3.756700 10.627024 9.970110 30 C 10.394026 9.846146 4.267508 11.714319 11.222775 31 C 11.732660 11.054491 5.696758 13.036376 12.418704 32 H 2.754105 3.837006 4.316358 3.981997 4.808246 33 H 4.122629 4.470439 3.578367 5.447832 5.721386 34 H 2.913908 4.171444 4.667891 4.197609 5.168464 35 H 4.574478 3.812150 4.068037 5.598458 4.977179 36 H 3.397580 2.968705 5.339139 4.182326 3.826911 37 H 4.575661 4.603039 4.330641 5.541915 5.561462 38 H 3.983904 2.881598 4.847939 5.033952 4.193094 39 H 3.353242 1.084438 6.520217 3.869964 2.151084 40 H 2.154526 3.869361 8.638894 1.083796 3.413687 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321684 4.597423 7.073046 3.959611 5.097025 43 H 7.551609 8.273533 2.218441 8.904091 9.539432 44 H 5.464845 4.624640 7.983975 5.941413 5.158415 45 H 9.236168 9.481598 2.741122 10.608027 10.829783 46 H 7.248707 6.472831 2.661148 8.503906 7.838994 47 H 11.220536 11.088748 4.656949 12.588047 12.471324 48 H 9.671677 8.674388 4.626699 10.894555 10.001359 21 22 23 24 25 21 C 0.000000 22 C 6.830911 0.000000 23 C 4.712969 8.823591 0.000000 24 C 7.818140 2.537824 9.737702 0.000000 25 C 2.087147 7.641168 5.230763 7.970381 0.000000 26 C 8.919984 3.035042 11.051847 1.402920 9.145327 27 C 7.923316 3.766525 9.658378 1.403105 7.717716 28 C 9.957450 4.416210 12.139253 2.424540 9.969403 29 C 9.072230 4.950327 10.880106 2.424689 8.673051 30 C 10.029418 5.215544 12.065329 2.799978 9.757829 31 C 11.259745 6.621174 13.324545 4.229257 10.837085 32 H 4.794824 4.235886 4.841729 5.688578 5.922444 33 H 3.252364 3.764119 6.105016 4.580785 3.887728 34 H 2.648849 4.459148 5.152746 5.927753 4.131731 35 H 6.298036 4.864041 5.739786 4.855319 6.446913 36 H 5.964617 5.803992 4.337255 6.372015 6.411037 37 H 6.875160 4.702333 5.954261 5.378796 7.495196 38 H 3.676528 5.578214 5.086709 5.514822 3.138914 39 H 4.574338 7.202070 3.376877 7.304541 4.135083 40 H 4.612954 8.512982 2.163377 9.950802 5.907848 41 H 5.540609 9.384134 2.145529 9.744867 5.232627 42 H 1.080805 6.891299 4.799885 8.200881 3.147107 43 H 7.560205 1.081076 9.794800 2.946593 8.434239 44 H 3.132076 8.475681 5.778770 8.555217 1.081067 45 H 9.111678 2.745389 11.316579 2.163512 9.562218 46 H 7.258069 4.022663 8.734273 2.146586 6.942423 47 H 10.845753 5.084064 13.141089 3.409975 10.917005 48 H 9.366095 5.891502 11.014415 3.410213 8.734693 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812631 6.127965 8.077159 7.506246 8.384047 33 H 5.692827 4.836642 6.776288 6.072289 6.942405 34 H 6.976401 6.361828 8.189918 7.671559 8.499668 35 H 6.175518 4.653147 7.112683 5.833061 6.969404 36 H 7.656992 6.333572 8.709470 7.566435 8.673574 37 H 6.515658 5.584451 7.613285 6.829137 7.753747 38 H 6.857543 5.123449 7.696286 6.194159 7.411264 39 H 8.699356 6.870715 9.568415 7.934348 9.231991 40 H 11.136051 10.171216 12.359095 11.493729 12.526817 41 H 11.131781 9.360253 12.045735 10.422739 11.726782 42 H 9.237759 8.468696 10.358254 9.676459 10.560788 43 H 2.933857 4.309160 4.265563 5.311138 5.296185 44 H 9.732500 8.151834 10.447823 8.987518 10.109535 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395080 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254327 3.315311 0.000000 34 H 9.860568 2.586412 1.779276 0.000000 35 H 8.209478 3.061822 4.262400 4.716026 0.000000 36 H 9.948442 2.505693 4.735634 4.530748 1.776280 37 H 9.061008 2.487797 4.900107 4.856847 1.774644 38 H 8.573013 4.032778 2.551115 3.470923 3.471072 39 H 10.371391 4.285234 4.506256 4.628191 3.475858 40 H 13.875754 4.519557 6.127140 4.669934 6.483466 41 H 12.857394 5.783723 6.574140 6.173512 5.530223 42 H 11.839582 4.719925 3.649179 2.548087 6.703195 43 H 6.631095 5.175624 4.582822 5.225082 5.926549 44 H 11.093483 6.855920 4.776515 5.183204 7.044359 45 H 4.584413 6.847285 5.922230 7.009732 6.633305 46 H 4.601479 5.550361 4.326380 5.843853 3.811735 47 H 2.671109 8.960852 7.679314 9.041069 8.128103 48 H 2.673002 8.033464 6.550689 8.193986 6.060805 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968042 4.812842 0.000000 39 H 3.090798 4.641433 2.413447 0.000000 40 H 5.004391 6.210146 6.009136 4.953679 0.000000 41 H 4.483350 6.254670 4.749602 2.504938 4.301250 42 H 6.199531 7.012993 4.499668 5.237226 4.204088 43 H 6.850909 5.680139 6.555627 8.257515 9.355006 44 H 7.085537 8.241590 3.658947 4.495532 6.698022 45 H 7.966169 6.713305 7.401868 9.220407 11.195447 46 H 5.504450 4.984614 4.192134 5.839715 9.393584 47 H 9.695165 8.521328 8.735841 10.632247 13.276067 48 H 7.813680 7.251116 6.270387 7.896649 11.817921 41 42 43 44 45 41 H 0.000000 42 H 6.003686 0.000000 43 H 10.426751 7.554461 0.000000 44 H 5.441002 4.163721 9.271374 0.000000 45 H 11.588567 9.308017 2.291553 10.231689 0.000000 46 H 8.329006 7.866876 4.771086 7.348502 4.296628 47 H 13.103843 11.201879 4.726092 11.404315 2.462558 48 H 10.348268 10.060874 6.330373 8.927401 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864660 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3647531293 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3104092246 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2037. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2457 687. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2037. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2261 83. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000262 -0.000000708 -0.000000515 2 9 0.000000231 -0.000000275 0.000000323 3 9 -0.000000347 0.000000894 0.000000862 4 8 -0.000000141 0.000000384 0.000000180 5 7 0.000000137 -0.000000036 0.000000864 6 7 -0.000000091 -0.000000176 -0.000000461 7 7 0.000000077 0.000000065 0.000000906 8 7 0.000000191 -0.000000150 0.000001433 9 7 -0.000000257 -0.000000145 -0.000001059 10 6 -0.000000060 0.000000147 0.000000256 11 6 0.000000025 -0.000000045 -0.000000332 12 6 0.000000295 -0.000000238 0.000000407 13 6 -0.000000114 0.000000341 0.000000379 14 6 -0.000000351 0.000000296 -0.000000580 15 6 0.000000136 -0.000000356 -0.000000578 16 6 0.000000082 0.000000137 0.000000470 17 6 -0.000000308 0.000000754 0.000000461 18 6 0.000000084 -0.000000469 -0.000000687 19 6 -0.000000136 0.000000311 0.000000515 20 6 -0.000000401 0.000000930 0.000000668 21 6 0.000000566 -0.000000080 0.000001412 22 6 0.000000328 -0.000000979 -0.000000746 23 6 -0.000000092 0.000000727 0.000000787 24 6 0.000000057 -0.000000427 -0.000000796 25 6 0.000000458 0.000000484 0.000001744 26 6 0.000000208 -0.000000720 -0.000001032 27 6 -0.000000116 -0.000000037 -0.000000655 28 6 0.000000049 -0.000000640 -0.000001144 29 6 -0.000000137 0.000000015 -0.000000684 30 6 -0.000000078 -0.000000275 -0.000000931 31 6 -0.000000141 -0.000000189 -0.000001047 32 1 0.000000027 -0.000000214 -0.000000280 33 1 0.000000266 -0.000000299 0.000000373 34 1 0.000000327 -0.000000488 0.000000404 35 1 -0.000000405 0.000000478 -0.000000576 36 1 -0.000000398 0.000000496 -0.000000470 37 1 -0.000000331 0.000000186 -0.000000945 38 1 -0.000000085 0.000000469 0.000000533 39 1 -0.000000392 0.000000902 0.000000473 40 1 0.000000106 0.000000136 0.000000659 41 1 -0.000000507 0.000001256 0.000000780 42 1 0.000000476 -0.000000381 0.000001208 43 1 0.000000467 -0.000001162 -0.000000847 44 1 0.000000104 0.000000525 0.000001728 45 1 0.000000302 -0.000001053 -0.000001098 46 1 -0.000000215 0.000000178 -0.000000501 47 1 0.000000183 -0.000000894 -0.000001242 48 1 -0.000000341 0.000000323 -0.000000619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001744 RMS 0.000000592 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 0.000000033 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= -4.46D-11 DEPred=-5.21D-12 R= 8.55D+00 Trust test= 8.55D+00 RLast= 5.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-2.44468540D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 -0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 -0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 -0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A4 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 -0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 -0.00000 0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 -0.00000 0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 -0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 0.00000 0.00000 0.00000 0.00000 1.93689 A12 1.92264 0.00000 0.00000 -0.00000 -0.00000 1.92264 A13 1.90726 0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 -0.00000 0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 -0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 -0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88471 -0.00000 0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 -0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 0.00000 0.00000 -0.00000 -0.00000 1.90272 A23 1.88349 0.00000 0.00000 -0.00000 -0.00000 1.88349 A24 1.89623 0.00000 0.00000 0.00000 0.00000 1.89623 A25 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90749 0.00000 0.00000 0.00000 0.00000 1.90749 A27 2.14424 -0.00000 0.00000 -0.00000 -0.00000 2.14424 A28 2.10457 0.00000 0.00000 0.00000 0.00000 2.10457 A29 2.03435 0.00000 0.00000 0.00000 0.00000 2.03435 A30 1.91942 -0.00000 0.00000 -0.00000 -0.00000 1.91942 A31 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A32 1.92369 0.00000 0.00000 0.00000 0.00000 1.92369 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89485 -0.00000 0.00000 -0.00000 -0.00000 1.89485 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A38 2.17768 -0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04553 0.00000 0.00000 -0.00000 -0.00000 2.04553 A41 2.15577 -0.00000 0.00000 -0.00000 -0.00000 2.15577 A42 2.13192 -0.00000 0.00000 -0.00000 -0.00000 2.13191 A43 2.05488 -0.00000 0.00000 -0.00000 -0.00000 2.05488 A44 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637 A45 2.00160 0.00000 0.00000 0.00000 0.00000 2.00160 A46 2.07282 -0.00000 0.00000 0.00000 0.00000 2.07282 A47 2.20865 0.00000 0.00000 -0.00000 -0.00000 2.20865 A48 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 A49 2.11211 -0.00000 0.00000 -0.00000 -0.00000 2.11211 A50 2.12194 0.00000 0.00000 0.00000 0.00000 2.12194 A51 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12322 -0.00000 0.00000 0.00000 0.00000 2.12322 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 1.92807 -0.00000 0.00000 -0.00000 -0.00000 1.92807 A55 2.14072 0.00000 0.00000 0.00000 0.00000 2.14073 A56 2.21437 -0.00000 0.00000 -0.00000 -0.00000 2.21437 A57 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A58 2.11025 0.00000 0.00000 0.00000 0.00000 2.11025 A59 2.25088 -0.00000 0.00000 -0.00000 -0.00000 2.25088 A60 2.06926 -0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08615 -0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A63 2.12607 -0.00000 0.00000 -0.00000 -0.00000 2.12607 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.07631 -0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 0.00000 0.00000 0.00000 0.00000 2.00532 A67 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A68 2.15574 -0.00000 0.00000 -0.00000 -0.00000 2.15574 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 0.00000 0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 -0.00000 0.00000 -0.00000 -0.00000 2.10427 A75 2.09013 0.00000 0.00000 0.00000 0.00000 2.09013 A76 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A77 2.08999 0.00000 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-0.00560 -0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.240439D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664384 2.622772 2 9 0 -3.555854 -0.969135 1.768336 3 9 0 -6.961811 -0.892988 -1.449288 4 8 0 -0.770954 0.251593 -1.224663 5 7 0 -2.109164 1.983783 0.749142 6 7 0 1.548944 -1.080074 0.259551 7 7 0 -1.832918 2.689716 -0.368496 8 7 0 -3.694811 3.487537 0.625648 9 7 0 8.590532 0.979994 -1.725807 10 6 0 -1.492861 -0.226084 -0.115076 11 6 0 -0.877928 -1.596628 0.293744 12 6 0 -1.355131 0.789130 1.047528 13 6 0 -2.971501 -0.419450 -0.464914 14 6 0 -0.803467 -2.546282 -0.903093 15 6 0 0.481907 -1.425983 0.908981 16 6 0 -3.932428 -0.776910 0.480844 17 6 0 -3.422347 -0.231627 -1.772448 18 6 0 2.645810 -0.977206 1.082637 19 6 0 -5.275403 -0.941799 0.182406 20 6 0 -4.759811 -0.387372 -2.124196 21 6 0 -3.227284 2.461613 1.316809 22 6 0 2.399120 -1.256201 2.404362 23 6 0 -5.667103 -0.739847 -1.134732 24 6 0 3.931034 -0.573822 0.499593 25 6 0 -2.812042 3.580256 -0.395615 26 6 0 5.129830 -0.655476 1.223752 27 6 0 3.964125 -0.089724 -0.816940 28 6 0 6.329469 -0.255679 0.656727 29 6 0 5.158988 0.311295 -1.394559 30 6 0 6.349582 0.232045 -0.658457 31 6 0 7.584882 0.644219 -1.247513 32 1 0 -1.542632 -2.019849 1.054487 33 1 0 -0.300454 1.052195 1.158491 34 1 0 -1.726040 0.385127 1.988279 35 1 0 -0.126063 -2.143098 -1.657135 36 1 0 -1.792346 -2.676706 -1.350648 37 1 0 -0.432890 -3.524756 -0.586509 38 1 0 -0.969626 1.204762 -1.298563 39 1 0 -2.689633 0.037793 -2.525142 40 1 0 -5.988798 -1.215303 0.951090 41 1 0 -5.101276 -0.239683 -3.142957 42 1 0 -3.649760 2.040210 2.217959 43 1 0 3.081134 -1.233102 3.242843 44 1 0 -2.880755 4.322625 -1.178478 45 1 0 5.131366 -1.047033 2.236273 46 1 0 3.035144 -0.032094 -1.374372 47 1 0 7.254505 -0.322883 1.220358 48 1 0 5.179380 0.688104 -2.412233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443492 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558923 4.266601 6.299781 0.000000 5 N 4.998833 3.442586 6.054510 2.947405 0.000000 6 N 2.562469 5.324256 8.682631 3.059110 4.796736 7 N 5.879781 4.574030 6.348970 2.793785 1.350469 8 N 7.090674 4.602932 5.845310 4.737502 2.188791 9 N 9.348451 12.788386 15.667160 9.403144 11.027985 10 C 3.819707 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120810 6.367645 2.394352 3.813486 12 C 3.595582 2.907618 6.363841 2.406878 1.443882 13 C 4.992523 2.372978 4.137125 2.422793 2.827205 14 C 3.952140 4.147235 6.399759 2.816482 4.995620 15 C 1.750776 4.153398 7.826523 2.989374 4.285523 16 C 5.224041 1.355136 3.593891 3.736508 3.319292 17 C 6.226583 3.619240 3.615195 2.750174 3.604290 18 C 2.538183 6.239462 9.936001 4.302075 5.611457 19 C 6.539888 2.339395 2.347080 4.867657 4.348021 20 C 7.383137 4.115795 2.357955 4.138649 4.572130 21 C 5.877048 3.475898 5.731608 4.168552 1.341924 22 C 1.713894 5.995719 10.129639 5.049023 5.793261 23 C 7.492605 3.596909 1.341144 4.996331 4.860666 24 C 3.977811 7.603912 11.070415 5.075732 6.564116 25 C 7.021215 5.092436 6.191989 3.991662 2.086440 26 C 4.708228 8.708390 12.385853 6.452655 7.719714 27 C 4.964739 8.000443 10.973658 4.764840 6.605821 28 C 6.082118 9.973178 13.472178 7.362944 8.731222 29 C 6.284174 9.359053 12.180602 5.932675 7.760071 30 C 6.762409 10.268876 13.382238 7.143039 8.752160 31 C 8.187732 11.653937 14.629081 8.365086 9.987772 32 H 2.799489 2.380471 6.075049 3.308997 4.055029 33 H 3.259622 3.880118 7.413362 2.557686 2.075297 34 H 3.275449 2.287055 6.392476 3.354552 2.058627 35 H 4.394586 4.987535 6.952224 2.517431 5.172427 36 H 4.823998 3.969108 5.469438 3.103877 5.121489 37 H 3.893221 4.672194 7.092066 3.844780 5.910826 38 H 5.153864 4.562924 6.350556 0.976455 2.469517 39 H 6.420448 4.494241 4.502813 2.327721 3.852889 40 H 6.956523 2.578315 2.610069 5.840513 5.032544 41 H 8.336567 5.200119 2.599406 4.761607 5.389339 42 H 5.765101 3.044197 5.746480 4.830975 2.129330 43 H 2.451460 6.803929 11.090199 6.082886 6.595914 44 H 7.966706 6.094440 6.628044 4.585487 3.127499 45 H 4.442548 8.700162 12.643261 6.964330 7.988910 46 H 4.885519 7.361787 10.034234 3.819590 5.919204 47 H 6.788877 10.843513 14.476038 8.409288 9.655105 48 H 7.107344 9.824862 12.281516 6.083366 8.049593 6 7 8 9 10 6 N 0.000000 7 N 5.103210 0.000000 8 N 6.963769 2.256432 0.000000 9 N 7.600624 10.649589 12.757224 0.000000 10 C 3.181544 2.946481 4.380438 10.282212 0.000000 11 C 2.481472 4.441094 5.821832 10.018448 1.556813 12 C 3.542384 2.417774 3.596316 10.326859 1.549606 13 C 4.625548 3.312489 4.120322 11.714474 1.531716 14 C 3.005884 5.362951 6.863228 10.067705 2.545497 15 C 1.296140 4.891763 6.455071 8.858929 2.527481 16 C 5.494207 4.140871 4.273516 12.836687 2.570995 17 C 5.437152 3.609933 4.433654 12.073917 2.543586 18 C 1.375197 5.967504 7.768285 6.859861 4.373477 19 C 6.826183 5.034093 4.723743 14.127940 3.861135 20 C 6.779563 4.595395 4.869372 13.426096 3.838689 21 C 6.039346 2.199213 1.322424 12.292822 3.504602 22 C 2.313879 6.416319 7.924827 7.771258 4.749340 23 C 7.357385 5.200961 4.985945 14.373148 4.327580 24 C 2.447093 6.680375 8.640836 5.392371 5.469678 25 C 6.416083 1.323813 1.353091 11.770704 4.038213 26 C 3.732655 7.887042 9.767118 4.832299 6.770294 27 C 2.823601 6.444540 8.575381 4.834664 5.503626 28 C 4.867319 8.737905 10.700412 3.509382 7.860369 29 C 4.207660 7.456302 9.620785 3.511749 6.795068 30 C 5.060684 8.548540 10.636587 2.592396 7.874583 31 C 6.455771 9.677380 11.782388 1.163117 9.189411 32 H 3.327603 4.928403 5.928498 10.927492 2.141950 33 H 2.962252 2.713229 4.211470 9.347406 2.162824 34 H 3.982567 3.298021 3.918900 10.980890 2.202739 35 H 2.758505 5.284888 7.046354 9.259452 2.814431 36 H 4.038093 5.455709 6.747075 11.014370 2.760775 37 H 3.258827 6.373953 7.828264 10.149528 3.496716 38 H 3.740507 1.953302 4.042312 9.572339 1.929180 39 H 5.193233 3.523887 4.778974 11.347633 2.703758 40 H 7.570606 5.853360 5.242613 14.984724 4.725327 41 H 7.517230 5.192416 5.483858 13.818883 4.710510 42 H 6.371661 3.226844 2.152265 12.903569 3.902737 43 H 3.357239 7.251081 8.663001 7.742011 5.762911 44 H 7.132974 2.102480 2.148238 11.960901 4.873174 45 H 4.091733 8.321621 10.052754 5.636731 7.076948 46 H 2.444741 5.667280 7.853673 5.657752 4.703859 47 H 5.835230 9.704714 11.608639 3.487455 8.849247 48 H 4.841998 7.573351 9.788607 3.491752 7.115580 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168108 3.068562 1.394853 3.851799 4.482293 17 C 3.550556 3.642471 1.395775 3.601658 4.884644 18 C 3.663709 4.373638 5.853220 4.278158 2.216762 19 C 4.447356 4.371851 2.449456 4.873488 5.823140 20 C 4.730512 4.799566 2.439733 4.669544 6.144467 21 C 4.799526 2.524810 3.397129 5.990147 5.388676 22 C 3.912754 4.485396 6.146256 4.781227 2.437355 23 C 5.070584 5.068840 2.795994 5.193441 6.515971 24 C 4.920836 5.486476 6.971305 5.317295 3.576346 25 C 5.569214 3.463472 4.003484 6.467332 6.133067 26 C 6.151735 6.646252 8.278820 6.580473 4.721859 27 C 5.191325 5.704657 6.952377 5.363956 4.109772 28 C 7.340059 7.765141 9.369788 7.652363 5.968854 29 C 6.552472 6.973225 8.216026 6.630094 5.495408 30 C 7.515826 7.910963 9.345828 7.677568 6.295675 31 C 8.889096 9.231037 10.638660 8.981221 7.706391 32 H 1.095297 2.815239 2.628977 2.157687 2.114854 33 H 2.845615 1.092639 3.454805 4.177582 2.610692 34 H 2.741915 1.088946 2.866474 4.219518 3.052873 35 H 2.160986 4.174180 3.533960 1.090877 2.732916 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709343 3.775492 3.728407 39 H 3.728234 3.887078 2.129099 3.586936 4.898419 40 H 5.167060 5.049547 3.426738 5.665436 6.474271 41 H 5.611496 5.714213 3.426394 5.367361 6.999818 42 H 4.961073 2.863639 3.702400 6.235243 5.549648 43 H 4.950102 5.346894 7.144500 5.831239 3.498585 44 H 6.419992 4.446146 4.796320 7.181423 6.979360 45 H 6.339329 6.845382 8.564271 6.879361 4.850029 46 H 4.532385 5.080800 6.087442 4.612828 3.698060 47 H 8.283568 8.682872 10.364394 8.624584 6.868905 48 H 7.016644 7.394592 8.453141 6.966578 6.129117 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785609 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418200 4.103060 6.809813 4.130964 4.722908 22 C 6.634617 7.237747 1.373191 7.995889 8.515456 23 C 2.370772 2.388284 8.606834 1.388908 1.387969 24 C 7.866106 7.703992 1.467808 9.219246 9.080188 25 C 4.583486 4.098609 7.262495 5.181818 4.745932 26 C 9.093469 9.071748 2.508740 10.461130 10.444407 27 C 8.031936 7.449369 2.476685 9.332394 8.826356 28 C 10.276630 10.049845 3.777743 11.634809 11.433415 29 C 9.346398 8.606792 3.756700 10.627020 9.970109 30 C 10.394023 9.846145 4.267507 11.714317 11.222775 31 C 11.732658 11.054491 5.696758 13.036374 12.418703 32 H 2.754104 3.837008 4.316357 3.981996 4.808248 33 H 4.122629 4.470439 3.578364 5.447832 5.721386 34 H 2.913905 4.171441 4.667892 4.197605 5.168459 35 H 4.574476 3.812152 4.068038 5.598458 4.977181 36 H 3.397579 2.968709 5.339139 4.182325 3.826915 37 H 4.575660 4.603043 4.330642 5.541915 5.561466 38 H 3.983906 2.881601 4.847935 5.033955 4.193097 39 H 3.353242 1.084438 6.520218 3.869965 2.151084 40 H 2.154526 3.869361 8.638892 1.083796 3.413688 41 H 3.845355 2.167294 8.855334 3.403135 1.084567 42 H 3.321691 4.597424 7.073044 3.959617 5.097026 43 H 7.551609 8.273534 2.218441 8.904091 9.539433 44 H 5.464853 4.624644 7.983969 5.941422 5.158420 45 H 9.236171 9.481601 2.741121 10.608029 10.829784 46 H 7.248699 6.472826 2.661148 8.503899 7.838991 47 H 11.220538 11.088750 4.656949 12.588049 12.471326 48 H 9.671670 8.674384 4.626699 10.894550 10.001356 21 22 23 24 25 21 C 0.000000 22 C 6.830910 0.000000 23 C 4.712972 8.823592 0.000000 24 C 7.818135 2.537824 9.737701 0.000000 25 C 2.087147 7.641165 5.230770 7.970373 0.000000 26 C 8.919992 3.035043 11.051848 1.402920 9.145333 27 C 7.923293 3.766523 9.658375 1.403105 7.717688 28 C 9.957455 4.416211 12.139254 2.424540 9.969405 29 C 9.072207 4.950325 10.880104 2.424688 8.673022 30 C 10.029408 5.215543 12.065328 2.799977 9.757816 31 C 11.259734 6.621172 13.324544 4.229256 10.837070 32 H 4.794827 4.235886 4.841730 5.688578 5.922447 33 H 3.252362 3.764118 6.105016 4.580783 3.887726 34 H 2.648849 4.459151 5.152742 5.927753 4.131731 35 H 6.298037 4.864041 5.739786 4.855321 6.446914 36 H 5.964621 5.803992 4.337256 6.372016 6.411041 37 H 6.875163 4.702333 5.954264 5.378798 7.495199 38 H 3.676529 5.578212 5.086712 5.514816 3.138915 39 H 4.574337 7.202072 3.376877 7.304541 4.135083 40 H 4.612962 8.512981 2.163377 9.950800 5.907858 41 H 5.540610 9.384136 2.145529 9.744868 5.232630 42 H 1.080805 6.891300 4.799888 8.200877 3.147107 43 H 7.560203 1.081076 9.794801 2.946591 8.434235 44 H 3.132076 8.475678 5.778778 8.555208 1.081067 45 H 9.111699 2.745392 11.316580 2.163512 9.562237 46 H 7.258032 4.022661 8.734269 2.146587 6.942379 47 H 10.845765 5.084064 13.141091 3.409975 10.917016 48 H 9.366061 5.891499 11.014411 3.410213 8.734651 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812628 6.127967 8.077157 7.506248 8.384047 33 H 5.692836 4.836624 6.776295 6.072273 6.942400 34 H 6.976411 6.361816 8.189925 7.671548 8.499666 35 H 6.175512 4.653161 7.112679 5.833074 6.969408 36 H 7.656985 6.333583 8.709466 7.566447 8.673578 37 H 6.515648 5.584468 7.613278 6.829153 7.753751 38 H 6.857545 5.123431 7.696286 6.194143 7.411256 39 H 8.699358 6.870713 9.568417 7.934347 9.231991 40 H 11.136052 10.171211 12.359095 11.493725 12.526815 41 H 11.131782 9.360253 12.045737 10.422739 11.726783 42 H 9.237769 8.468676 10.358260 9.676439 10.560780 43 H 2.933859 4.309155 4.265563 5.311133 5.296182 44 H 9.732506 8.151803 10.447825 8.987487 10.109519 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254321 3.315309 0.000000 34 H 9.860565 2.586410 1.779276 0.000000 35 H 8.209483 3.061822 4.262401 4.716025 0.000000 36 H 9.948447 2.505693 4.735634 4.530746 1.776280 37 H 9.061013 2.487798 4.900107 4.856847 1.774644 38 H 8.573005 4.032778 2.551114 3.470922 3.471071 39 H 10.371391 4.285236 4.506256 4.628188 3.475861 40 H 13.875752 4.519556 6.127139 4.669930 6.483464 41 H 12.857395 5.783726 6.574139 6.173508 5.530226 42 H 11.839572 4.719929 3.649178 2.548087 6.703197 43 H 6.631092 5.175624 4.582820 5.225085 5.926550 44 H 11.093466 6.855923 4.776514 5.183204 7.044360 45 H 4.584413 6.847280 5.922250 7.009751 6.633291 46 H 4.601479 5.550365 4.326349 5.843832 3.811761 47 H 2.671109 8.960849 7.679327 9.041082 8.128095 48 H 2.673002 8.033467 6.550665 8.193969 6.060825 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968045 4.812842 0.000000 39 H 3.090804 4.641437 2.413449 0.000000 40 H 5.004390 6.210145 6.009139 4.953679 0.000000 41 H 4.483356 6.254675 4.749605 2.504938 4.301250 42 H 6.199536 7.012998 4.499669 5.237225 4.204095 43 H 6.850909 5.680139 6.555624 8.257516 9.355005 44 H 7.085542 8.241593 3.658948 4.495532 6.698032 45 H 7.966156 6.713283 7.401875 9.220410 11.195449 46 H 5.504470 4.984644 4.192104 5.839711 9.393577 47 H 9.695157 8.521314 8.735845 10.632249 13.276068 48 H 7.813698 7.251140 6.270364 7.896646 11.817915 41 42 43 44 45 41 H 0.000000 42 H 6.003685 0.000000 43 H 10.426752 7.554462 0.000000 44 H 5.441006 4.163721 9.271369 0.000000 45 H 11.588568 9.308039 2.291562 10.231707 0.000000 46 H 8.329005 7.866843 4.771080 7.348456 4.296628 47 H 13.103845 11.201893 4.726094 11.404325 2.462558 48 H 10.348267 10.060844 6.330367 8.927355 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3648825200 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3105386192 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 908. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1383 809. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 3.52D-15 for 1332 231. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000381 -0.000001046 -0.000000621 2 9 0.000000207 -0.000000260 0.000000298 3 9 -0.000000269 0.000000901 0.000000895 4 8 -0.000000219 0.000000367 0.000000238 5 7 0.000000316 -0.000000167 0.000001156 6 7 0.000000017 -0.000000303 -0.000000603 7 7 0.000000342 0.000000443 0.000001206 8 7 0.000000685 0.000000234 0.000001876 9 7 -0.000000139 -0.000000109 -0.000001125 10 6 -0.000000017 0.000000076 0.000000124 11 6 -0.000000137 -0.000000032 -0.000000283 12 6 0.000000198 -0.000000226 0.000000495 13 6 -0.000000101 0.000000336 0.000000344 14 6 -0.000000283 0.000000326 -0.000000591 15 6 0.000000037 -0.000000138 -0.000000429 16 6 0.000000022 0.000000130 0.000000365 17 6 -0.000000234 0.000000725 0.000000595 18 6 0.000000082 -0.000000587 -0.000000765 19 6 0.000000099 0.000000306 0.000000711 20 6 -0.000000299 0.000000954 0.000000656 21 6 0.000000158 -0.000000186 0.000000997 22 6 0.000000292 -0.000000708 -0.000000664 23 6 -0.000000339 0.000000709 0.000000671 24 6 0.000000096 -0.000000452 -0.000000759 25 6 -0.000000254 0.000000132 0.000001248 26 6 0.000000159 -0.000000728 -0.000000980 27 6 -0.000000136 -0.000000070 -0.000000679 28 6 0.000000127 -0.000000646 -0.000001078 29 6 -0.000000165 0.000000028 -0.000000740 30 6 -0.000000027 -0.000000257 -0.000000985 31 6 -0.000000281 -0.000000237 -0.000000943 32 1 0.000000063 -0.000000211 -0.000000351 33 1 0.000000298 -0.000000332 0.000000365 34 1 0.000000384 -0.000000432 0.000000407 35 1 -0.000000417 0.000000467 -0.000000579 36 1 -0.000000387 0.000000514 -0.000000453 37 1 -0.000000338 0.000000192 -0.000000919 38 1 -0.000000146 0.000000405 0.000000505 39 1 -0.000000395 0.000000912 0.000000454 40 1 0.000000051 0.000000140 0.000000615 41 1 -0.000000528 0.000001255 0.000000756 42 1 0.000000582 -0.000000387 0.000001138 43 1 0.000000433 -0.000001159 -0.000000820 44 1 0.000000167 0.000000527 0.000001731 45 1 0.000000294 -0.000000993 -0.000001132 46 1 -0.000000218 0.000000154 -0.000000473 47 1 0.000000171 -0.000000867 -0.000001259 48 1 -0.000000331 0.000000298 -0.000000616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001876 RMS 0.000000594 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 0.000000045 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= -4.55D-13 DEPred=-6.24D-12 R= 7.29D-02 Trust test= 7.29D-02 RLast= 5.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-4.57692277D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664428D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59495 0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 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0.00000 -0.00560 D121 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 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=-9.801583D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664394 2.622767 2 9 0 -3.555855 -0.969132 1.768335 3 9 0 -6.961809 -0.892984 -1.449292 4 8 0 -0.770955 0.251600 -1.224661 5 7 0 -2.109166 1.983783 0.749152 6 7 0 1.548946 -1.080075 0.259548 7 7 0 -1.832923 2.689722 -0.368484 8 7 0 -3.694820 3.487531 0.625662 9 7 0 8.590535 0.979984 -1.725810 10 6 0 -1.492861 -0.226080 -0.115075 11 6 0 -0.877927 -1.596626 0.293740 12 6 0 -1.355130 0.789131 1.047533 13 6 0 -2.971501 -0.419447 -0.464914 14 6 0 -0.803465 -2.546275 -0.903101 15 6 0 0.481908 -1.425984 0.908977 16 6 0 -3.932428 -0.776907 0.480843 17 6 0 -3.422345 -0.231623 -1.772449 18 6 0 2.645811 -0.977207 1.082635 19 6 0 -5.275402 -0.941796 0.182404 20 6 0 -4.759808 -0.387368 -2.124198 21 6 0 -3.227290 2.461605 1.316818 22 6 0 2.399120 -1.256204 2.404360 23 6 0 -5.667102 -0.739843 -1.134735 24 6 0 3.931036 -0.573824 0.499592 25 6 0 -2.812054 3.580254 -0.395603 26 6 0 5.129827 -0.655448 1.223762 27 6 0 3.964132 -0.089756 -0.816952 28 6 0 6.329466 -0.255653 0.656736 29 6 0 5.158995 0.311260 -1.394572 30 6 0 6.349585 0.232039 -0.658459 31 6 0 7.584885 0.644212 -1.247516 32 1 0 -1.542631 -2.019850 1.054481 33 1 0 -0.300453 1.052196 1.158493 34 1 0 -1.726036 0.385125 1.988284 35 1 0 -0.126061 -2.143088 -1.657141 36 1 0 -1.792344 -2.676697 -1.350657 37 1 0 -0.432889 -3.524750 -0.586520 38 1 0 -0.969631 1.204769 -1.298560 39 1 0 -2.689630 0.037798 -2.525142 40 1 0 -5.988800 -1.215300 0.951086 41 1 0 -5.101273 -0.239679 -3.142960 42 1 0 -3.649763 2.040197 2.217968 43 1 0 3.081133 -1.233109 3.242841 44 1 0 -2.880769 4.322625 -1.178463 45 1 0 5.131360 -1.046978 2.236294 46 1 0 3.035154 -0.032148 -1.374392 47 1 0 7.254498 -0.322834 1.220376 48 1 0 5.179392 0.688045 -2.412255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443496 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558925 4.266601 6.299779 0.000000 5 N 4.998837 3.442580 6.054511 2.947406 0.000000 6 N 2.562469 5.324259 8.682632 3.059113 4.796741 7 N 5.879787 4.574025 6.348969 2.793788 1.350469 8 N 7.090678 4.602919 5.845303 4.737502 2.188791 9 N 9.348452 12.788390 15.667160 9.403148 11.027994 10 C 3.819708 2.890555 5.668712 1.407305 2.451575 11 C 2.841766 3.120813 6.367644 2.394352 3.813486 12 C 3.595585 2.907617 6.363843 2.406878 1.443882 13 C 4.992524 2.372978 4.137125 2.422792 2.827205 14 C 3.952138 4.147240 6.399758 2.816481 4.995620 15 C 1.750776 4.153401 7.826523 2.989375 4.285524 16 C 5.224043 1.355136 3.593890 3.736507 3.319290 17 C 6.226582 3.619240 3.615195 2.750173 3.604294 18 C 2.538183 6.239465 9.936002 4.302078 5.611460 19 C 6.539889 2.339395 2.347080 4.867656 4.348019 20 C 7.383137 4.115794 2.357955 4.138647 4.572133 21 C 5.877051 3.475886 5.731603 4.168551 1.341924 22 C 1.713894 5.995721 10.129638 5.049024 5.793261 23 C 7.492605 3.596909 1.341143 4.996330 4.860667 24 C 3.977812 7.603915 11.070415 5.075735 6.564120 25 C 7.021220 5.092425 6.191979 3.991661 2.086440 26 C 4.708228 8.708389 12.385852 6.452654 7.719703 27 C 4.964740 8.000451 10.973660 4.764850 6.605845 28 C 6.082118 9.973178 13.472177 7.362943 8.731215 29 C 6.284175 9.359060 12.180604 5.932684 7.760093 30 C 6.762410 10.268880 13.382239 7.143042 8.752168 31 C 8.187733 11.653941 14.629081 8.365090 9.987781 32 H 2.799489 2.380477 6.075048 3.308996 4.055030 33 H 3.259628 3.880119 7.413363 2.557684 2.075297 34 H 3.275450 2.287057 6.392482 3.354552 2.058627 35 H 4.394585 4.987539 6.952224 2.517431 5.172429 36 H 4.823997 3.969114 5.469437 3.103875 5.121490 37 H 3.893219 4.672199 7.092064 3.844780 5.910826 38 H 5.153869 4.562921 6.350551 0.976454 2.469519 39 H 6.420447 4.494241 4.502813 2.327719 3.852894 40 H 6.956526 2.578316 2.610068 5.840512 5.032541 41 H 8.336566 5.200119 2.599406 4.761605 5.389343 42 H 5.765102 3.044183 5.746477 4.830974 2.129329 43 H 2.451459 6.803930 11.090198 6.082887 6.595914 44 H 7.966711 6.094429 6.628033 4.585487 3.127499 45 H 4.442547 8.700158 12.643259 6.964326 7.988887 46 H 4.885520 7.361799 10.034238 3.819607 5.919244 47 H 6.788877 10.843510 14.476036 8.409285 9.655089 48 H 7.107346 9.824872 12.281519 6.083378 8.049627 6 7 8 9 10 6 N 0.000000 7 N 5.103217 0.000000 8 N 6.963774 2.256432 0.000000 9 N 7.600623 10.649602 12.757240 0.000000 10 C 3.181546 2.946483 4.380437 10.282215 0.000000 11 C 2.481473 4.441096 5.821830 10.018447 1.556813 12 C 3.542387 2.417774 3.596316 10.326864 1.549607 13 C 4.625550 3.312489 4.120318 11.714476 1.531715 14 C 3.005883 5.362953 6.863226 10.067701 2.545497 15 C 1.296140 4.891767 6.455072 8.858929 2.527482 16 C 5.494210 4.140868 4.273507 12.836689 2.570995 17 C 5.437151 3.609936 4.433653 12.073917 2.543585 18 C 1.375198 5.967510 7.768289 6.859862 4.373478 19 C 6.826185 5.034090 4.723733 14.127942 3.861135 20 C 6.779562 4.595397 4.869370 13.426096 3.838689 21 C 6.039350 2.199213 1.322424 12.292835 3.504599 22 C 2.313879 6.416322 7.924828 7.771259 4.749340 23 C 7.357386 5.200960 4.985939 14.373149 4.327580 24 C 2.447093 6.680383 8.640844 5.392371 5.469680 25 C 6.416090 1.323813 1.353091 11.770722 4.038211 26 C 3.732657 7.887034 9.767108 4.832299 6.770291 27 C 2.823598 6.444569 8.575410 4.834664 5.503634 28 C 4.867320 8.737900 10.700407 3.509381 7.860367 29 C 4.207658 7.456330 9.620815 3.511748 6.795075 30 C 5.060684 8.548551 10.636600 2.592396 7.874586 31 C 6.455771 9.677393 11.782403 1.163117 9.189413 32 H 3.327603 4.928404 5.928495 10.927492 2.141950 33 H 2.962256 2.713229 4.211472 9.347411 2.162824 34 H 3.982567 3.298021 3.918900 10.980892 2.202740 35 H 2.758503 5.284890 7.046354 9.259446 2.814432 36 H 4.038091 5.455709 6.747071 11.014365 2.760775 37 H 3.258824 6.373954 7.828261 10.149522 3.496716 38 H 3.740513 1.953305 4.042312 9.572348 1.929180 39 H 5.193232 3.523893 4.778978 11.347633 2.703758 40 H 7.570608 5.853355 5.242601 14.984727 4.725327 41 H 7.517229 5.192419 5.483859 13.818882 4.710510 42 H 6.371662 3.226844 2.152265 12.903579 3.902734 43 H 3.357239 7.251084 8.663002 7.742014 5.762910 44 H 7.132981 2.102480 2.148239 11.960922 4.873172 45 H 4.091737 8.321600 10.052729 5.636731 7.076943 46 H 2.444735 5.667328 7.853720 5.657752 4.703872 47 H 5.835233 9.704700 11.608624 3.487455 8.849242 48 H 4.841995 7.573392 9.788651 3.491752 7.115590 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529642 3.903106 3.068515 0.000000 15 C 1.502261 2.881083 3.850549 2.488144 0.000000 16 C 3.168110 3.068562 1.394853 3.851801 4.482294 17 C 3.550554 3.642473 1.395775 3.601654 4.884643 18 C 3.663710 4.373639 5.853221 4.278157 2.216762 19 C 4.447357 4.371852 2.449455 4.873489 5.823141 20 C 4.730510 4.799568 2.439733 4.669541 6.144466 21 C 4.799524 2.524810 3.397124 5.990144 5.388676 22 C 3.912754 4.485395 6.146256 4.781227 2.437354 23 C 5.070583 5.068842 2.795994 5.193440 6.515971 24 C 4.920836 5.486478 6.971307 5.317293 3.576347 25 C 5.569212 3.463472 4.003478 6.467329 6.133069 26 C 6.151737 6.646243 8.278818 6.580481 4.721860 27 C 5.191322 5.704673 6.952383 5.363943 4.109771 28 C 7.340061 7.765135 9.369787 7.652369 5.968855 29 C 6.552470 6.973240 8.216031 6.630082 5.495407 30 C 7.515825 7.910967 9.345830 7.677565 6.295675 31 C 8.889096 9.231042 10.638662 8.981216 7.706391 32 H 1.095297 2.815241 2.628977 2.157687 2.114854 33 H 2.845617 1.092639 3.454805 4.177582 2.610694 34 H 2.741915 1.088946 2.866478 4.219519 3.052873 35 H 2.160986 4.174180 3.533960 1.090877 2.732916 36 H 2.169506 4.237268 2.696319 1.093251 3.441287 37 H 2.165775 4.704278 4.012760 1.093144 2.734627 38 H 3.223606 2.413610 2.709340 3.775491 3.728410 39 H 3.728230 3.887080 2.129099 3.586930 4.898416 40 H 5.167062 5.049548 3.426738 5.665439 6.474274 41 H 5.611493 5.714215 3.426394 5.367356 6.999816 42 H 4.961069 2.863638 3.702396 6.235239 5.549646 43 H 4.950101 5.346893 7.144499 5.831239 3.498585 44 H 6.419991 4.446146 4.796314 7.181421 6.979363 45 H 6.339335 6.845364 8.564267 6.879378 4.850033 46 H 4.532380 5.080829 6.087451 4.612803 3.698056 47 H 8.283571 8.682860 10.364391 8.624594 6.868907 48 H 7.016640 7.394615 8.453149 6.966559 6.129115 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608745 6.747587 0.000000 19 C 1.385581 2.785608 7.972283 0.000000 20 C 2.760894 1.391686 8.091655 2.427681 0.000000 21 C 3.418192 4.103059 6.809816 4.130956 4.722907 22 C 6.634617 7.237745 1.373191 7.995889 8.515454 23 C 2.370772 2.388284 8.606835 1.388909 1.387969 24 C 7.866108 7.703992 1.467808 9.219247 9.080188 25 C 4.583476 4.098606 7.262502 5.181806 4.745926 26 C 9.093467 9.071745 2.508741 10.461129 10.444405 27 C 8.031943 7.449372 2.476685 9.332399 8.826358 28 C 10.276630 10.049843 3.777743 11.634808 11.433414 29 C 9.346404 8.606795 3.756700 10.627025 9.970110 30 C 10.394026 9.846145 4.267508 11.714319 11.222775 31 C 11.732660 11.054491 5.696758 13.036376 12.418703 32 H 2.754106 3.837006 4.316358 3.981997 4.808245 33 H 4.122629 4.470439 3.578367 5.447832 5.721386 34 H 2.913908 4.171445 4.667890 4.197610 5.168464 35 H 4.574479 3.812150 4.068037 5.598459 4.977179 36 H 3.397581 2.968704 5.339138 4.182327 3.826910 37 H 4.575662 4.603038 4.330641 5.541916 5.561461 38 H 3.983903 2.881597 4.847941 5.033951 4.193092 39 H 3.353242 1.084438 6.520216 3.869964 2.151084 40 H 2.154526 3.869361 8.638894 1.083796 3.413687 41 H 3.845355 2.167294 8.855332 3.403135 1.084567 42 H 3.321683 4.597424 7.073045 3.959609 5.097026 43 H 7.551609 8.273533 2.218441 8.904091 9.539431 44 H 5.464843 4.624640 7.983976 5.941410 5.158414 45 H 9.236168 9.481598 2.741122 10.608027 10.829782 46 H 7.248708 6.472831 2.661148 8.503907 7.838995 47 H 11.220535 11.088747 4.656949 12.588047 12.471323 48 H 9.671678 8.674389 4.626699 10.894556 10.001359 21 22 23 24 25 21 C 0.000000 22 C 6.830911 0.000000 23 C 4.712968 8.823591 0.000000 24 C 7.818141 2.537824 9.737702 0.000000 25 C 2.087147 7.641168 5.230761 7.970383 0.000000 26 C 8.919983 3.035042 11.051847 1.402920 9.145326 27 C 7.923318 3.766526 9.658378 1.403105 7.717720 28 C 9.957449 4.416210 12.139253 2.424540 9.969402 29 C 9.072232 4.950328 10.880107 2.424689 8.673055 30 C 10.029418 5.215544 12.065329 2.799978 9.757831 31 C 11.259745 6.621174 13.324545 4.229256 10.837087 32 H 4.794824 4.235886 4.841730 5.688578 5.922444 33 H 3.252364 3.764119 6.105016 4.580785 3.887728 34 H 2.648849 4.459147 5.152747 5.927752 4.131731 35 H 6.298036 4.864041 5.739786 4.855319 6.446913 36 H 5.964616 5.803992 4.337255 6.372015 6.411036 37 H 6.875160 4.702334 5.954262 5.378796 7.495196 38 H 3.676529 5.578215 5.086708 5.514823 3.138915 39 H 4.574339 7.202070 3.376877 7.304541 4.135084 40 H 4.612952 8.512982 2.163377 9.950803 5.907845 41 H 5.540610 9.384134 2.145529 9.744867 5.232627 42 H 1.080805 6.891298 4.799885 8.200880 3.147107 43 H 7.560204 1.081076 9.794800 2.946593 8.434239 44 H 3.132076 8.475682 5.778767 8.555219 1.081067 45 H 9.111675 2.745389 11.316579 2.163513 9.562216 46 H 7.258073 4.022664 8.734274 2.146586 6.942429 47 H 10.845750 5.084063 13.141089 3.409975 10.917003 48 H 9.366098 5.891502 11.014416 3.410213 8.734698 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812631 6.127965 8.077159 7.506246 8.384047 33 H 5.692825 4.836644 6.776286 6.072290 6.942404 34 H 6.976399 6.361829 8.189916 7.671559 8.499666 35 H 6.175519 4.653146 7.112684 5.833060 6.969404 36 H 7.656993 6.333571 8.709471 7.566435 8.673574 37 H 6.515660 5.584449 7.613287 6.829136 7.753747 38 H 6.857544 5.123451 7.696287 6.194161 7.411265 39 H 8.699355 6.870715 9.568415 7.934349 9.231990 40 H 11.136052 10.171217 12.359095 11.493730 12.526818 41 H 11.131780 9.360253 12.045735 10.422739 11.726782 42 H 9.237757 8.468697 10.358252 9.676461 10.560787 43 H 2.933857 4.309160 4.265563 5.311138 5.296185 44 H 9.732500 8.151838 10.447823 8.987522 10.109537 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395079 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254326 3.315312 0.000000 34 H 9.860567 2.586412 1.779276 0.000000 35 H 8.209478 3.061822 4.262400 4.716026 0.000000 36 H 9.948442 2.505692 4.735634 4.530748 1.776280 37 H 9.061008 2.487797 4.900107 4.856847 1.774644 38 H 8.573014 4.032778 2.551115 3.470923 3.471071 39 H 10.371390 4.285233 4.506256 4.628192 3.475856 40 H 13.875754 4.519558 6.127140 4.669935 6.483467 41 H 12.857394 5.783723 6.574139 6.173513 5.530222 42 H 11.839581 4.719925 3.649179 2.548087 6.703195 43 H 6.631095 5.175623 4.582821 5.225080 5.926549 44 H 11.093485 6.855920 4.776515 5.183204 7.044359 45 H 4.584412 6.847285 5.922228 7.009729 6.633308 46 H 4.601479 5.550361 4.326383 5.843855 3.811732 47 H 2.671109 8.960852 7.679312 9.041066 8.128105 48 H 2.673002 8.033464 6.550690 8.193987 6.060804 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968041 4.812841 0.000000 39 H 3.090796 4.641431 2.413446 0.000000 40 H 5.004393 6.210148 6.009134 4.953679 0.000000 41 H 4.483349 6.254669 4.749600 2.504938 4.301250 42 H 6.199531 7.012993 4.499668 5.237227 4.204086 43 H 6.850909 5.680139 6.555628 8.257514 9.355006 44 H 7.085537 8.241590 3.658948 4.495533 6.698018 45 H 7.966171 6.713308 7.401867 9.220406 11.195447 46 H 5.504448 4.984610 4.192138 5.839715 9.393585 47 H 9.695166 8.521330 8.735841 10.632246 13.276067 48 H 7.813679 7.251113 6.270390 7.896649 11.817922 41 42 43 44 45 41 H 0.000000 42 H 6.003687 0.000000 43 H 10.426750 7.554460 0.000000 44 H 5.441002 4.163721 9.271375 0.000000 45 H 11.588566 9.308013 2.291552 10.231687 0.000000 46 H 8.329006 7.866879 4.771087 7.348509 4.296628 47 H 13.103843 11.201876 4.726092 11.404313 2.462558 48 H 10.348269 10.060877 6.330374 8.927407 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864660 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3647156838 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3103717821 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1119. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1119. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 1461 484. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000218 -0.000000459 -0.000000514 2 9 0.000000260 -0.000000287 0.000000334 3 9 -0.000000337 0.000000895 0.000000865 4 8 -0.000000071 0.000000453 0.000000192 5 7 0.000000153 0.000000032 0.000000729 6 7 -0.000000116 -0.000000035 -0.000000458 7 7 -0.000000097 -0.000000090 0.000000870 8 7 -0.000000118 -0.000000221 0.000001326 9 7 -0.000000277 -0.000000151 -0.000001049 10 6 -0.000000078 0.000000178 0.000000252 11 6 0.000000035 -0.000000056 -0.000000342 12 6 0.000000289 -0.000000217 0.000000414 13 6 -0.000000129 0.000000324 0.000000415 14 6 -0.000000361 0.000000288 -0.000000591 15 6 0.000000129 -0.000000576 -0.000000578 16 6 0.000000083 0.000000143 0.000000454 17 6 -0.000000337 0.000000754 0.000000436 18 6 0.000000136 -0.000000404 -0.000000633 19 6 -0.000000175 0.000000309 0.000000487 20 6 -0.000000413 0.000000928 0.000000680 21 6 0.000000757 -0.000000114 0.000001556 22 6 0.000000356 -0.000001153 -0.000000786 23 6 -0.000000077 0.000000726 0.000000785 24 6 0.000000045 -0.000000402 -0.000000790 25 6 0.000000840 0.000000583 0.000001831 26 6 0.000000149 -0.000000748 -0.000001013 27 6 -0.000000153 -0.000000052 -0.000000614 28 6 0.000000042 -0.000000684 -0.000001024 29 6 -0.000000257 0.000000019 -0.000000751 30 6 -0.000000135 -0.000000288 -0.000000902 31 6 0.000000089 -0.000000117 -0.000001158 32 1 0.000000004 -0.000000197 -0.000000266 33 1 0.000000251 -0.000000315 0.000000371 34 1 0.000000336 -0.000000506 0.000000414 35 1 -0.000000408 0.000000473 -0.000000576 36 1 -0.000000398 0.000000491 -0.000000475 37 1 -0.000000331 0.000000184 -0.000000944 38 1 -0.000000064 0.000000449 0.000000544 39 1 -0.000000413 0.000000892 0.000000476 40 1 0.000000107 0.000000136 0.000000660 41 1 -0.000000506 0.000001256 0.000000788 42 1 0.000000445 -0.000000385 0.000001243 43 1 0.000000466 -0.000001180 -0.000000870 44 1 0.000000074 0.000000550 0.000001708 45 1 0.000000307 -0.000001065 -0.000001119 46 1 -0.000000211 0.000000193 -0.000000497 47 1 0.000000222 -0.000000907 -0.000001239 48 1 -0.000000332 0.000000349 -0.000000642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001831 RMS 0.000000601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000066 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= 5.37D-11 DEPred=-9.80D-12 R=-5.47D+00 Trust test=-5.47D+00 RLast= 6.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-1.09050420D-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= 2.19664419D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002992 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 -0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 -0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A4 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 -0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 -0.00000 0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 -0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 -0.00000 0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 -0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 0.00000 0.00000 0.00000 0.00000 1.93689 A12 1.92264 0.00000 0.00000 -0.00000 -0.00000 1.92264 A13 1.90726 -0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 -0.00000 0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 -0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 0.00000 0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 -0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88471 -0.00000 0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 -0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 0.00000 0.00000 -0.00000 -0.00000 1.90272 A23 1.88349 0.00000 0.00000 -0.00000 -0.00000 1.88349 A24 1.89623 0.00000 0.00000 0.00000 0.00000 1.89623 A25 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90749 -0.00000 0.00000 0.00000 0.00000 1.90749 A27 2.14424 -0.00000 0.00000 -0.00000 -0.00000 2.14424 A28 2.10457 0.00000 0.00000 0.00000 0.00000 2.10457 A29 2.03435 -0.00000 0.00000 0.00000 0.00000 2.03435 A30 1.91942 -0.00000 0.00000 -0.00000 -0.00000 1.91942 A31 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A32 1.92369 0.00000 0.00000 0.00000 0.00000 1.92369 A33 1.89949 -0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89485 -0.00000 0.00000 -0.00000 -0.00000 1.89485 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12173 0.00000 0.00000 -0.00000 -0.00000 2.12173 A38 2.17768 0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04553 0.00000 0.00000 -0.00000 -0.00000 2.04553 A41 2.15577 0.00000 0.00000 -0.00000 -0.00000 2.15577 A42 2.13192 -0.00000 0.00000 -0.00000 -0.00000 2.13191 A43 2.05488 0.00000 0.00000 -0.00000 -0.00000 2.05488 A44 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637 A45 2.00160 -0.00000 0.00000 0.00000 0.00000 2.00160 A46 2.07282 -0.00000 0.00000 0.00000 0.00000 2.07282 A47 2.20865 0.00000 0.00000 -0.00000 -0.00000 2.20865 A48 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 A49 2.11211 -0.00000 0.00000 -0.00000 -0.00000 2.11211 A50 2.12194 0.00000 0.00000 0.00000 0.00000 2.12194 A51 2.06741 0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12322 -0.00000 0.00000 0.00000 0.00000 2.12322 A53 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A54 1.92807 -0.00000 0.00000 -0.00000 -0.00000 1.92807 A55 2.14072 0.00000 0.00000 0.00000 0.00000 2.14073 A56 2.21437 -0.00000 0.00000 -0.00000 -0.00000 2.21437 A57 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A58 2.11025 0.00000 0.00000 0.00000 0.00000 2.11025 A59 2.25088 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A60 2.06926 -0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08615 -0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A63 2.12607 -0.00000 0.00000 -0.00000 -0.00000 2.12607 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.07631 0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 0.00000 0.00000 0.00000 0.00000 2.00532 A67 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A68 2.15574 -0.00000 0.00000 -0.00000 -0.00000 2.15574 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 -0.00000 0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 -0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 -0.00000 0.00000 -0.00000 -0.00000 2.10427 A75 2.09013 0.00000 0.00000 -0.00000 -0.00000 2.09013 A76 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A77 2.08999 -0.00000 0.00000 0.00000 0.00000 2.08999 A78 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A79 2.10278 0.00000 0.00000 -0.00000 -0.00000 2.10278 A80 2.08972 -0.00000 0.00000 0.00000 0.00000 2.08972 A81 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A82 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A83 2.09586 0.00000 0.00000 -0.00000 -0.00000 2.09586 A84 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D1 0.00526 -0.00000 0.00000 -0.00001 -0.00001 0.00525 D2 -3.12107 -0.00000 0.00000 -0.00000 -0.00000 -3.12107 D3 -0.00478 0.00000 0.00000 0.00001 0.00001 -0.00477 D4 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12494 D5 -2.84355 0.00000 0.00000 0.00001 0.00001 -2.84354 D6 -0.75946 0.00000 0.00000 0.00001 0.00001 -0.75946 D7 1.35325 0.00000 0.00000 0.00001 0.00001 1.35326 D8 3.00371 0.00000 0.00000 0.00001 0.00001 3.00372 D9 0.01494 0.00000 0.00000 0.00000 0.00000 0.01494 D10 -1.01660 0.00000 0.00000 0.00000 0.00000 -1.01660 D11 1.06003 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-0.00000 -0.00000 3.13961 D30 -0.91732 -0.00000 0.00000 -0.00000 -0.00000 -0.91732 D31 1.23694 -0.00000 0.00000 -0.00000 -0.00000 1.23694 D32 -2.99583 -0.00000 0.00000 -0.00000 -0.00000 -2.99583 D33 -2.98712 0.00000 0.00000 -0.00000 -0.00000 -2.98712 D34 -0.83286 0.00000 0.00000 -0.00000 -0.00000 -0.83286 D35 1.21756 0.00000 0.00000 -0.00000 -0.00000 1.21755 D36 1.18781 0.00000 0.00000 0.00000 0.00000 1.18781 D37 -2.94111 0.00000 0.00000 0.00000 0.00000 -2.94111 D38 -0.89070 0.00000 0.00000 -0.00000 -0.00000 -0.89070 D39 1.24339 0.00000 0.00000 -0.00000 -0.00000 1.24339 D40 -0.83723 0.00000 0.00000 -0.00000 -0.00000 -0.83723 D41 -2.94613 0.00000 0.00000 -0.00000 -0.00000 -2.94613 D42 -2.98317 -0.00000 0.00000 -0.00000 -0.00000 -2.98317 D43 1.21939 0.00000 0.00000 -0.00000 -0.00000 1.21939 D44 -0.88950 -0.00000 0.00000 -0.00000 -0.00000 -0.88951 D45 -0.88111 -0.00000 0.00000 -0.00000 -0.00000 -0.88112 D46 -2.96174 -0.00000 0.00000 -0.00000 -0.00000 -2.96174 D47 1.21255 -0.00000 0.00000 -0.00000 -0.00000 1.21255 D48 -3.04562 0.00000 0.00000 -0.00000 -0.00000 -3.04563 D49 0.08833 0.00000 0.00000 -0.00000 -0.00000 0.08832 D50 1.16823 -0.00000 0.00000 -0.00001 -0.00001 1.16822 D51 -1.98100 -0.00000 0.00000 -0.00001 -0.00001 -1.98101 D52 -0.94311 -0.00000 0.00000 -0.00000 -0.00000 -0.94312 D53 2.19084 -0.00000 0.00000 -0.00000 -0.00000 2.19083 D54 1.11654 -0.00000 0.00000 -0.00000 -0.00000 1.11654 D55 -0.98093 -0.00000 0.00000 -0.00000 -0.00000 -0.98094 D56 -3.07539 -0.00000 0.00000 -0.00000 -0.00000 -3.07539 D57 -1.04883 0.00000 0.00000 -0.00000 -0.00000 -1.04883 D58 3.13688 0.00000 0.00000 -0.00000 -0.00000 3.13688 D59 1.04243 0.00000 0.00000 -0.00000 -0.00000 1.04243 D60 -3.12007 0.00000 0.00000 -0.00000 -0.00000 -3.12007 D61 1.06564 -0.00000 0.00000 -0.00000 -0.00000 1.06564 D62 -1.02881 -0.00000 0.00000 -0.00000 -0.00000 -1.02882 D63 1.88620 0.00000 0.00000 -0.00000 -0.00000 1.88620 D64 -1.23837 0.00000 0.00000 0.00000 0.00000 -1.23837 D65 -2.23458 0.00000 0.00000 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3.13550 D84 -0.00688 -0.00000 0.00000 -0.00000 -0.00000 -0.00688 D85 0.00364 -0.00000 0.00000 -0.00001 -0.00001 0.00363 D86 -3.12485 -0.00000 0.00000 0.00001 0.00001 -3.12485 D87 3.12882 -0.00000 0.00000 -0.00001 -0.00001 3.12881 D88 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D89 -2.95863 0.00000 0.00000 0.00005 0.00005 -2.95858 D90 0.18577 0.00000 0.00000 0.00005 0.00005 0.18582 D91 0.19997 0.00000 0.00000 0.00005 0.00005 0.20002 D92 -2.93881 0.00000 0.00000 0.00005 0.00005 -2.93876 D93 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D94 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D95 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00291 -0.00000 0.00000 0.00000 0.00000 -0.00291 D99 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D100 3.13945 -0.00000 0.00000 0.00000 0.00000 3.13945 D101 -3.12983 -0.00000 0.00000 0.00000 0.00000 -3.12983 D102 0.02595 0.00000 0.00000 0.00001 0.00001 0.02596 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D104 -3.11844 0.00000 0.00000 0.00001 0.00001 -3.11844 D105 3.13140 -0.00000 0.00000 -0.00000 -0.00000 3.13140 D106 -0.00692 0.00000 0.00000 -0.00000 -0.00000 -0.00692 D107 -0.00746 -0.00000 0.00000 -0.00000 -0.00000 -0.00746 D108 3.13740 0.00000 0.00000 -0.00000 -0.00000 3.13740 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13922 D111 3.12324 -0.00000 0.00000 -0.00000 -0.00000 3.12324 D112 -0.01164 -0.00000 0.00000 -0.00000 -0.00000 -0.01164 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13818 D115 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00008 D117 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D118 -3.14053 -0.00000 0.00000 0.00000 0.00000 -3.14053 D119 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D120 -0.00560 -0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.619194D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748932 -1.664378 2.622775 2 9 0 -3.555852 -0.969136 1.768337 3 9 0 -6.961812 -0.892990 -1.449285 4 8 0 -0.770953 0.251588 -1.224665 5 7 0 -2.109163 1.983783 0.749135 6 7 0 1.548943 -1.080074 0.259552 7 7 0 -1.832916 2.689713 -0.368505 8 7 0 -3.694806 3.487541 0.625638 9 7 0 8.590530 0.980000 -1.725804 10 6 0 -1.492861 -0.226086 -0.115077 11 6 0 -0.877928 -1.596629 0.293747 12 6 0 -1.355131 0.789131 1.047525 13 6 0 -2.971501 -0.419453 -0.464914 14 6 0 -0.803468 -2.546287 -0.903087 15 6 0 0.481907 -1.425982 0.908983 16 6 0 -3.932427 -0.776911 0.480845 17 6 0 -3.422349 -0.231630 -1.772448 18 6 0 2.645810 -0.977204 1.082638 19 6 0 -5.275402 -0.941800 0.182409 20 6 0 -4.759812 -0.387375 -2.124194 21 6 0 -3.227281 2.461617 1.316802 22 6 0 2.399120 -1.256198 2.404364 23 6 0 -5.667104 -0.739849 -1.134729 24 6 0 3.931033 -0.573821 0.499594 25 6 0 -2.812036 3.580257 -0.395624 26 6 0 5.129833 -0.655498 1.223745 27 6 0 3.964120 -0.089700 -0.816931 28 6 0 6.329471 -0.255699 0.656720 29 6 0 5.158983 0.311320 -1.394550 30 6 0 6.349581 0.232048 -0.658455 31 6 0 7.584881 0.644225 -1.247511 32 1 0 -1.542632 -2.019848 1.054491 33 1 0 -0.300453 1.052195 1.158488 34 1 0 -1.726041 0.385130 1.988277 35 1 0 -0.126065 -2.143104 -1.657131 36 1 0 -1.792347 -2.676713 -1.350642 37 1 0 -0.432891 -3.524760 -0.586501 38 1 0 -0.969623 1.204757 -1.298566 39 1 0 -2.689634 0.037789 -2.525143 40 1 0 -5.988797 -1.215304 0.951094 41 1 0 -5.101279 -0.239687 -3.142956 42 1 0 -3.649758 2.040217 2.217953 43 1 0 3.081135 -1.233095 3.242844 44 1 0 -2.880748 4.322623 -1.178489 45 1 0 5.131371 -1.047075 2.236258 46 1 0 3.035137 -0.032053 -1.374357 47 1 0 7.254510 -0.322922 1.220344 48 1 0 5.179372 0.688148 -2.412217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443489 0.000000 3 F 8.753987 4.686091 0.000000 4 O 4.558922 4.266602 6.299782 0.000000 5 N 4.998831 3.442589 6.054509 2.947404 0.000000 6 N 2.562470 5.324253 8.682631 3.059108 4.796733 7 N 5.879779 4.574033 6.348971 2.793784 1.350469 8 N 7.090672 4.602938 5.845312 4.737502 2.188791 9 N 9.348451 12.788384 15.667160 9.403143 11.027979 10 C 3.819706 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120807 6.367646 2.394353 3.813485 12 C 3.595580 2.907619 6.363840 2.406878 1.443882 13 C 4.992523 2.372978 4.137125 2.422794 2.827204 14 C 3.952140 4.147232 6.399760 2.816482 4.995619 15 C 1.750776 4.153396 7.826523 2.989373 4.285521 16 C 5.224039 1.355136 3.593891 3.736508 3.319293 17 C 6.226583 3.619240 3.615195 2.750175 3.604288 18 C 2.538183 6.239460 9.936001 4.302074 5.611456 19 C 6.539886 2.339395 2.347080 4.867658 4.348022 20 C 7.383137 4.115795 2.357955 4.138650 4.572128 21 C 5.877046 3.475904 5.731610 4.168553 1.341924 22 C 1.713894 5.995718 10.129639 5.049023 5.793261 23 C 7.492604 3.596909 1.341144 4.996332 4.860665 24 C 3.977811 7.603910 11.070415 5.075731 6.564113 25 C 7.021212 5.092442 6.191993 3.991662 2.086440 26 C 4.708228 8.708391 12.385853 6.452657 7.719722 27 C 4.964738 8.000437 10.973657 4.764834 6.605804 28 C 6.082118 9.973179 13.472179 7.362946 8.731229 29 C 6.284173 9.359047 12.180601 5.932670 7.760055 30 C 6.762408 10.268874 13.382239 7.143037 8.752155 31 C 8.187732 11.653935 14.629081 8.365085 9.987767 32 H 2.799489 2.380468 6.075049 3.308997 4.055029 33 H 3.259618 3.880118 7.413361 2.557687 2.075297 34 H 3.275448 2.287054 6.392474 3.354552 2.058627 35 H 4.394587 4.987532 6.952225 2.517431 5.172426 36 H 4.823999 3.969106 5.469440 3.103878 5.121490 37 H 3.893223 4.672191 7.092068 3.844781 5.910825 38 H 5.153861 4.562925 6.350558 0.976455 2.469516 39 H 6.420449 4.494241 4.502813 2.327722 3.852886 40 H 6.956521 2.578315 2.610069 5.840513 5.032545 41 H 8.336568 5.200119 2.599406 4.761608 5.389336 42 H 5.765100 3.044204 5.746481 4.830976 2.129330 43 H 2.451461 6.803928 11.090200 6.082886 6.595914 44 H 7.966703 6.094445 6.628050 4.585488 3.127499 45 H 4.442548 8.700165 12.643262 6.964334 7.988928 46 H 4.885517 7.361779 10.034232 3.819578 5.919175 47 H 6.788878 10.843515 14.476039 8.409292 9.655117 48 H 7.107342 9.824855 12.281515 6.083357 8.049569 6 7 8 9 10 6 N 0.000000 7 N 5.103207 0.000000 8 N 6.963766 2.256432 0.000000 9 N 7.600624 10.649582 12.757215 0.000000 10 C 3.181543 2.946481 4.380439 10.282211 0.000000 11 C 2.481472 4.441093 5.821833 10.018449 1.556813 12 C 3.542383 2.417774 3.596316 10.326856 1.549606 13 C 4.625548 3.312489 4.120324 11.714473 1.531716 14 C 3.005885 5.362950 6.863229 10.067708 2.545497 15 C 1.296140 4.891761 6.455070 8.858929 2.527481 16 C 5.494206 4.140873 4.273521 12.836685 2.570995 17 C 5.437152 3.609931 4.433653 12.073917 2.543586 18 C 1.375197 5.967502 7.768282 6.859861 4.373476 19 C 6.826182 5.034095 4.723748 14.127939 3.861135 20 C 6.779563 4.595394 4.869372 13.426097 3.838689 21 C 6.039344 2.199214 1.322424 12.292815 3.504603 22 C 2.313879 6.416318 7.924826 7.771257 4.749340 23 C 7.357385 5.200961 4.985948 14.373148 4.327580 24 C 2.447093 6.680371 8.640832 5.392371 5.469678 25 C 6.416080 1.323813 1.353091 11.770694 4.038214 26 C 3.732653 7.887050 9.767126 4.832300 6.770296 27 C 2.823603 6.444520 8.575360 4.834664 5.503621 28 C 4.867318 8.737911 10.700418 3.509382 7.860371 29 C 4.207662 7.456283 9.620765 3.511749 6.795063 30 C 5.060684 8.548534 10.636580 2.592397 7.874582 31 C 6.455772 9.677374 11.782380 1.163116 9.189409 32 H 3.327603 4.928402 5.928499 10.927493 2.141950 33 H 2.962250 2.713229 4.211469 9.347403 2.162824 34 H 3.982566 3.298021 3.918900 10.980888 2.202738 35 H 2.758507 5.284886 7.046355 9.259456 2.814431 36 H 4.038093 5.455709 6.747077 11.014374 2.760775 37 H 3.258828 6.373952 7.828265 10.149532 3.496716 38 H 3.740503 1.953300 4.042312 9.572334 1.929180 39 H 5.193234 3.523884 4.778972 11.347635 2.703759 40 H 7.570604 5.853362 5.242619 14.984723 4.725327 41 H 7.517231 5.192414 5.483857 13.818885 4.710510 42 H 6.371659 3.226844 2.152265 12.903562 3.902738 43 H 3.357239 7.251080 8.662999 7.742008 5.762911 44 H 7.132970 2.102480 2.148238 11.960890 4.873175 45 H 4.091729 8.321639 10.052774 5.636732 7.076953 46 H 2.444745 5.667246 7.853639 5.657752 4.703849 47 H 5.835229 9.704726 11.608653 3.487455 8.849250 48 H 4.842001 7.573322 9.788575 3.491753 7.115573 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518801 2.522062 0.000000 14 C 1.529642 3.903105 3.068516 0.000000 15 C 1.502261 2.881081 3.850548 2.488145 0.000000 16 C 3.168108 3.068561 1.394853 3.851798 4.482292 17 C 3.550558 3.642470 1.395775 3.601661 4.884645 18 C 3.663709 4.373637 5.853220 4.278158 2.216762 19 C 4.447356 4.371851 2.449456 4.873487 5.823139 20 C 4.730513 4.799565 2.439733 4.669547 6.144468 21 C 4.799527 2.524810 3.397131 5.990149 5.388675 22 C 3.912754 4.485396 6.146257 4.781227 2.437355 23 C 5.070584 5.068839 2.795994 5.193442 6.515971 24 C 4.920836 5.486474 6.971305 5.317296 3.576346 25 C 5.569215 3.463472 4.003487 6.467333 6.133065 26 C 6.151733 6.646259 8.278822 6.580467 4.721857 27 C 5.191327 5.704644 6.952373 5.363966 4.109773 28 C 7.340058 7.765147 9.369790 7.652359 5.968853 29 C 6.552474 6.973214 8.216022 6.630103 5.495409 30 C 7.515826 7.910960 9.345827 7.677571 6.295675 31 C 8.889097 9.231034 10.638659 8.981224 7.706391 32 H 1.095297 2.815238 2.628978 2.157688 2.114854 33 H 2.845615 1.092639 3.454805 4.177582 2.610690 34 H 2.741914 1.088946 2.866473 4.219518 3.052873 35 H 2.160986 4.174179 3.533959 1.090877 2.732917 36 H 2.169506 4.237267 2.696320 1.093251 3.441288 37 H 2.165775 4.704277 4.012762 1.093144 2.734629 38 H 3.223606 2.413608 2.709345 3.775492 3.728405 39 H 3.728236 3.887077 2.129099 3.586940 4.898420 40 H 5.167059 5.049547 3.426737 5.665434 6.474270 41 H 5.611498 5.714212 3.426394 5.367364 6.999819 42 H 4.961074 2.863639 3.702402 6.235245 5.549648 43 H 4.950102 5.346894 7.144500 5.831239 3.498585 44 H 6.419993 4.446146 4.796323 7.181425 6.979359 45 H 6.339325 6.845396 8.564274 6.879349 4.850026 46 H 4.532389 5.080778 6.087435 4.612846 3.698062 47 H 8.283566 8.682882 10.364397 8.624576 6.868904 48 H 7.016647 7.394575 8.453136 6.966593 6.129119 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608742 6.747588 0.000000 19 C 1.385581 2.785609 7.972281 0.000000 20 C 2.760894 1.391686 8.091657 2.427681 0.000000 21 C 3.418205 4.103060 6.809811 4.130968 4.722908 22 C 6.634616 7.237748 1.373191 7.995888 8.515457 23 C 2.370772 2.388284 8.606834 1.388908 1.387969 24 C 7.866105 7.703992 1.467808 9.219245 9.080189 25 C 4.583491 4.098611 7.262492 5.181823 4.745934 26 C 9.093470 9.071749 2.508740 10.461131 10.444408 27 C 8.031932 7.449367 2.476685 9.332391 8.826355 28 C 10.276631 10.049847 3.777742 11.634809 11.433417 29 C 9.346394 8.606791 3.756700 10.627018 9.970108 30 C 10.394022 9.846146 4.267507 11.714316 11.222776 31 C 11.732656 11.054491 5.696758 13.036373 12.418704 32 H 2.754103 3.837010 4.316357 3.981996 4.808249 33 H 4.122628 4.470439 3.578363 5.447831 5.721385 34 H 2.913903 4.171439 4.667892 4.197603 5.168457 35 H 4.574475 3.812154 4.068039 5.598457 4.977183 36 H 3.397578 2.968712 5.339140 4.182325 3.826918 37 H 4.575659 4.603046 4.330642 5.541915 5.561468 38 H 3.983908 2.881603 4.847932 5.033958 4.193099 39 H 3.353242 1.084438 6.520219 3.869965 2.151084 40 H 2.154525 3.869361 8.638891 1.083796 3.413688 41 H 3.845355 2.167294 8.855334 3.403135 1.084567 42 H 3.321695 4.597424 7.073043 3.959620 5.097026 43 H 7.551609 8.273535 2.218440 8.904091 9.539433 44 H 5.464858 4.624645 7.983965 5.941428 5.158423 45 H 9.236174 9.481603 2.741120 10.608031 10.829786 46 H 7.248692 6.472822 2.661149 8.503894 7.838988 47 H 11.220540 11.088753 4.656948 12.588051 12.471328 48 H 9.671665 8.674382 4.626699 10.894546 10.001355 21 22 23 24 25 21 C 0.000000 22 C 6.830910 0.000000 23 C 4.712974 8.823592 0.000000 24 C 7.818132 2.537824 9.737701 0.000000 25 C 2.087147 7.641163 5.230775 7.970368 0.000000 26 C 8.920001 3.035044 11.051849 1.402920 9.145341 27 C 7.923274 3.766522 9.658373 1.403105 7.717666 28 C 9.957461 4.416211 12.139255 2.424540 9.969410 29 C 9.072190 4.950323 10.880102 2.424688 8.673001 30 C 10.029402 5.215542 12.065328 2.799977 9.757807 31 C 11.259727 6.621172 13.324544 4.229256 10.837060 32 H 4.794828 4.235885 4.841731 5.688578 5.922448 33 H 3.252361 3.764118 6.105015 4.580781 3.887725 34 H 2.648849 4.459152 5.152739 5.927753 4.131731 35 H 6.298038 4.864042 5.739787 4.855322 6.446914 36 H 5.964623 5.803992 4.337258 6.372017 6.411044 37 H 6.875165 4.702333 5.954265 5.378799 7.495200 38 H 3.676529 5.578210 5.086715 5.514812 3.138915 39 H 4.574335 7.202073 3.376877 7.304542 4.135083 40 H 4.612967 8.512980 2.163377 9.950799 5.907864 41 H 5.540609 9.384137 2.145529 9.744869 5.232631 42 H 1.080805 6.891300 4.799889 8.200875 3.147107 43 H 7.560202 1.081076 9.794801 2.946590 8.434232 44 H 3.132076 8.475676 5.778782 8.555202 1.081067 45 H 9.111717 2.745394 11.316582 2.163512 9.562255 46 H 7.258003 4.022659 8.734265 2.146587 6.942343 47 H 10.845778 5.084065 13.141093 3.409975 10.917028 48 H 9.366034 5.891497 11.014409 3.410213 8.734618 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812626 6.127969 8.077156 7.506250 8.384047 33 H 5.692845 4.836609 6.776301 6.072260 6.942397 34 H 6.976419 6.361806 8.189931 7.671539 8.499664 35 H 6.175506 4.653173 7.112675 5.833085 6.969411 36 H 7.656980 6.333592 8.709462 7.566456 8.673581 37 H 6.515638 5.584482 7.613271 6.829165 7.753754 38 H 6.857548 5.123418 7.696288 6.194130 7.411252 39 H 8.699360 6.870712 9.568419 7.934346 9.231992 40 H 11.136052 10.171207 12.359095 11.493721 12.526813 41 H 11.131784 9.360253 12.045739 10.422739 11.726784 42 H 9.237778 8.468660 10.358266 9.676423 10.560775 43 H 2.933861 4.309151 4.265563 5.311129 5.296179 44 H 9.732513 8.151781 10.447830 8.987463 10.109510 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254318 3.315308 0.000000 34 H 9.860564 2.586409 1.779276 0.000000 35 H 8.209487 3.061822 4.262401 4.716025 0.000000 36 H 9.948450 2.505693 4.735634 4.530745 1.776280 37 H 9.061017 2.487799 4.900106 4.856846 1.774644 38 H 8.573001 4.032778 2.551114 3.470921 3.471071 39 H 10.371392 4.285238 4.506256 4.628187 3.475864 40 H 13.875750 4.519554 6.127138 4.669928 6.483462 41 H 12.857397 5.783727 6.574139 6.173505 5.530229 42 H 11.839566 4.719931 3.649177 2.548088 6.703199 43 H 6.631089 5.175624 4.582819 5.225087 5.926550 44 H 11.093456 6.855924 4.776514 5.183204 7.044360 45 H 4.584414 6.847275 5.922267 7.009765 6.633279 46 H 4.601479 5.550369 4.326322 5.843814 3.811783 47 H 2.671110 8.960846 7.679339 9.041092 8.128088 48 H 2.673002 8.033470 6.550645 8.193955 6.060842 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968047 4.812842 0.000000 39 H 3.090808 4.641441 2.413451 0.000000 40 H 5.004388 6.210144 6.009141 4.953679 0.000000 41 H 4.483360 6.254679 4.749607 2.504938 4.301251 42 H 6.199538 7.013000 4.499669 5.237224 4.204100 43 H 6.850910 5.680140 6.555621 8.257517 9.355004 44 H 7.085546 8.241594 3.658949 4.495532 6.698039 45 H 7.966144 6.713263 7.401883 9.220412 11.195450 46 H 5.504488 4.984669 4.192081 5.839708 9.393572 47 H 9.695149 8.521302 8.735850 10.632252 13.276070 48 H 7.813712 7.251160 6.270347 7.896644 11.817910 41 42 43 44 45 41 H 0.000000 42 H 6.003684 0.000000 43 H 10.426753 7.554461 0.000000 44 H 5.441007 4.163721 9.271366 0.000000 45 H 11.588570 9.308058 2.291569 10.231726 0.000000 46 H 8.329004 7.866817 4.771076 7.348419 4.296628 47 H 13.103848 11.201906 4.726096 11.404338 2.462559 48 H 10.348268 10.060820 6.330362 8.927319 4.962018 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303947 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3650024310 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3106585251 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2765. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3615 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1875. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3360 2482. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000472 -0.000001359 -0.000000699 2 9 0.000000193 -0.000000250 0.000000301 3 9 -0.000000159 0.000000914 0.000000932 4 8 -0.000000332 0.000000329 0.000000260 5 7 0.000000549 -0.000000180 0.000001095 6 7 0.000000164 -0.000000440 -0.000000697 7 7 0.000000404 0.000000709 0.000001535 8 7 0.000000951 0.000000669 0.000002114 9 7 -0.000000073 -0.000000088 -0.000001161 10 6 0.000000088 0.000000058 0.000000090 11 6 -0.000000216 -0.000000005 -0.000000244 12 6 0.000000107 -0.000000149 0.000000557 13 6 0.000000020 0.000000336 0.000000317 14 6 -0.000000228 0.000000338 -0.000000589 15 6 -0.000000082 0.000000073 -0.000000291 16 6 -0.000000089 0.000000096 0.000000393 17 6 -0.000000250 0.000000723 0.000000577 18 6 0.000000106 -0.000000667 -0.000000778 19 6 0.000000202 0.000000312 0.000000763 20 6 -0.000000290 0.000000948 0.000000687 21 6 -0.000000091 -0.000000383 0.000000810 22 6 0.000000252 -0.000000460 -0.000000678 23 6 -0.000000485 0.000000703 0.000000582 24 6 0.000000040 -0.000000489 -0.000000784 25 6 -0.000000578 -0.000000263 0.000000889 26 6 0.000000112 -0.000000727 -0.000000975 27 6 -0.000000101 -0.000000089 -0.000000665 28 6 0.000000217 -0.000000641 -0.000001076 29 6 -0.000000197 0.000000040 -0.000000742 30 6 -0.000000059 -0.000000266 -0.000000994 31 6 -0.000000350 -0.000000263 -0.000000886 32 1 0.000000086 -0.000000222 -0.000000395 33 1 0.000000295 -0.000000369 0.000000361 34 1 0.000000409 -0.000000402 0.000000409 35 1 -0.000000417 0.000000471 -0.000000589 36 1 -0.000000404 0.000000525 -0.000000453 37 1 -0.000000341 0.000000189 -0.000000901 38 1 -0.000000188 0.000000378 0.000000476 39 1 -0.000000367 0.000000927 0.000000435 40 1 0.000000030 0.000000145 0.000000589 41 1 -0.000000524 0.000001254 0.000000758 42 1 0.000000592 -0.000000416 0.000001175 43 1 0.000000404 -0.000001152 -0.000000801 44 1 0.000000192 0.000000529 0.000001752 45 1 0.000000298 -0.000000971 -0.000001131 46 1 -0.000000211 0.000000150 -0.000000451 47 1 0.000000162 -0.000000857 -0.000001282 48 1 -0.000000312 0.000000291 -0.000000599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002114 RMS 0.000000615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000541 RMS 0.000000090 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= -3.18D-12 DEPred=-2.62D-11 R= 1.22D-01 Trust test= 1.22D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-2.06225673D-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= 2.19664433D-03 Quartic linear search produced a step of -0.44170. Iteration 1 RMS(Cart)= 0.00000585 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 -0.00000 0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 -0.00000 0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 -0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 -0.00000 0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 -0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 -0.00000 0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 -0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 0.00000 0.00000 -0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 0.00000 -0.00000 0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 -0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 0.00000 0.00000 -0.00000 0.00000 2.19797 R16 2.94195 0.00000 -0.00000 0.00000 0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 -0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 -0.00000 -0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 0.00000 0.00000 -0.00000 0.00000 2.06479 R23 2.05781 -0.00000 -0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 -0.00000 -0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 0.00000 -0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 -0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 -0.00000 0.00000 -0.00000 2.61837 R30 2.62991 -0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59495 0.00000 0.00000 -0.00000 0.00000 2.59495 R33 2.77375 -0.00000 0.00000 -0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 -0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 0.00000 0.00000 -0.00000 0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 -0.00000 0.00000 -0.00000 2.04242 R39 2.04294 0.00000 -0.00000 0.00000 0.00000 2.04294 R40 2.65114 0.00000 0.00000 -0.00000 0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 0.00000 2.65148 R42 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 0.00000 -0.00000 0.00000 0.00000 2.61881 R44 2.05148 -0.00000 -0.00000 0.00000 -0.00000 2.05148 R45 2.61995 -0.00000 -0.00000 0.00000 -0.00000 2.61995 R46 2.05021 -0.00000 -0.00000 0.00000 -0.00000 2.05021 R47 2.65100 -0.00000 -0.00000 0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 -0.00000 0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 -0.00000 0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 -0.00000 0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 -0.00000 0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 -0.00000 0.00000 1.56047 A2 1.86151 -0.00000 -0.00000 0.00000 -0.00000 1.86151 A3 2.09059 0.00000 0.00000 0.00000 0.00000 2.09060 A4 1.91176 -0.00000 -0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 0.00000 -0.00000 0.00000 -0.00000 2.26832 A6 1.95702 -0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 -0.00000 -0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 0.00000 0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 0.00000 -0.00000 0.00000 0.00000 1.90030 A11 1.93689 -0.00000 -0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 0.00000 -0.00000 0.00000 -0.00000 1.90726 A14 1.91757 0.00000 0.00000 -0.00000 0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 -0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 -0.00000 -0.00000 -0.00000 -0.00000 1.92505 A19 1.91038 0.00000 -0.00000 -0.00000 -0.00000 1.91038 A20 1.88470 0.00000 0.00000 -0.00000 0.00000 1.88470 A21 1.91835 0.00000 0.00000 0.00000 0.00000 1.91835 A22 1.90272 -0.00000 0.00000 0.00000 0.00000 1.90272 A23 1.88349 -0.00000 0.00000 -0.00000 -0.00000 1.88349 A24 1.89623 -0.00000 -0.00000 0.00000 -0.00000 1.89623 A25 1.95500 -0.00000 0.00000 -0.00000 0.00000 1.95500 A26 1.90749 0.00000 -0.00000 0.00000 -0.00000 1.90749 A27 2.14424 0.00000 0.00000 0.00000 0.00000 2.14424 A28 2.10457 -0.00000 -0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 0.00000 -0.00000 0.00000 0.00000 2.03435 A30 1.91942 0.00000 0.00000 -0.00000 0.00000 1.91942 A31 1.92874 -0.00000 -0.00000 -0.00000 -0.00000 1.92874 A32 1.92369 -0.00000 -0.00000 0.00000 -0.00000 1.92369 A33 1.89949 0.00000 -0.00000 0.00000 0.00000 1.89949 A34 1.89705 0.00000 0.00000 -0.00000 0.00000 1.89705 A35 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A36 1.98367 -0.00000 -0.00000 0.00000 -0.00000 1.98367 A37 2.12173 -0.00000 0.00000 0.00000 0.00000 2.12173 A38 2.17768 0.00000 -0.00000 -0.00000 -0.00000 2.17768 A39 2.08186 0.00000 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Maximum Force 0.000001 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=-2.384452D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664384 2.622773 2 9 0 -3.555855 -0.969133 1.768337 3 9 0 -6.961811 -0.892989 -1.449290 4 8 0 -0.770954 0.251590 -1.224663 5 7 0 -2.109164 1.983784 0.749139 6 7 0 1.548945 -1.080077 0.259551 7 7 0 -1.832918 2.689716 -0.368499 8 7 0 -3.694809 3.487541 0.625645 9 7 0 8.590531 0.979997 -1.725806 10 6 0 -1.492861 -0.226085 -0.115075 11 6 0 -0.877928 -1.596629 0.293747 12 6 0 -1.355132 0.789131 1.047528 13 6 0 -2.971501 -0.419452 -0.464913 14 6 0 -0.803467 -2.546284 -0.903089 15 6 0 0.481908 -1.425983 0.908982 16 6 0 -3.932428 -0.776910 0.480845 17 6 0 -3.422346 -0.231630 -1.772448 18 6 0 2.645811 -0.977206 1.082637 19 6 0 -5.275403 -0.941799 0.182406 20 6 0 -4.759810 -0.387375 -2.124196 21 6 0 -3.227284 2.461616 1.316806 22 6 0 2.399120 -1.256196 2.404364 23 6 0 -5.667103 -0.739848 -1.134732 24 6 0 3.931034 -0.573823 0.499593 25 6 0 -2.812042 3.580256 -0.395620 26 6 0 5.129832 -0.655491 1.223747 27 6 0 3.964122 -0.089711 -0.816935 28 6 0 6.329471 -0.255691 0.656722 29 6 0 5.158985 0.311309 -1.394554 30 6 0 6.349582 0.232046 -0.658456 31 6 0 7.584882 0.644222 -1.247513 32 1 0 -1.542631 -2.019849 1.054490 33 1 0 -0.300454 1.052196 1.158491 34 1 0 -1.726041 0.385130 1.988279 35 1 0 -0.126064 -2.143100 -1.657133 36 1 0 -1.792346 -2.676709 -1.350644 37 1 0 -0.432890 -3.524757 -0.586505 38 1 0 -0.969627 1.204759 -1.298565 39 1 0 -2.689631 0.037789 -2.525142 40 1 0 -5.988799 -1.215302 0.951090 41 1 0 -5.101274 -0.239687 -3.142958 42 1 0 -3.649759 2.040215 2.217958 43 1 0 3.081134 -1.233092 3.242844 44 1 0 -2.880754 4.322623 -1.178484 45 1 0 5.131370 -1.047059 2.236264 46 1 0 3.035140 -0.032071 -1.374364 47 1 0 7.254509 -0.322906 1.220349 48 1 0 5.179376 0.688129 -2.412224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443495 0.000000 3 F 8.753990 4.686091 0.000000 4 O 4.558924 4.266602 6.299779 0.000000 5 N 4.998836 3.442586 6.054510 2.947405 0.000000 6 N 2.562470 5.324258 8.682632 3.059111 4.796739 7 N 5.879784 4.574031 6.348970 2.793786 1.350469 8 N 7.090678 4.602934 5.845314 4.737504 2.188791 9 N 9.348451 12.788387 15.667159 9.403144 11.027983 10 C 3.819708 2.890555 5.668712 1.407305 2.451574 11 C 2.841767 3.120811 6.367646 2.394352 3.813486 12 C 3.595585 2.907619 6.363841 2.406879 1.443882 13 C 4.992525 2.372978 4.137125 2.422793 2.827205 14 C 3.952139 4.147236 6.399759 2.816481 4.995620 15 C 1.750776 4.153400 7.826523 2.989374 4.285524 16 C 5.224043 1.355136 3.593891 3.736507 3.319293 17 C 6.226583 3.619240 3.615195 2.750173 3.604291 18 C 2.538183 6.239464 9.936002 4.302076 5.611459 19 C 6.539890 2.339395 2.347080 4.867656 4.348021 20 C 7.383138 4.115795 2.357955 4.138648 4.572130 21 C 5.877052 3.475900 5.731610 4.168553 1.341924 22 C 1.713894 5.995721 10.129639 5.049022 5.793261 23 C 7.492606 3.596909 1.341144 4.996330 4.860666 24 C 3.977811 7.603914 11.070415 5.075733 6.564117 25 C 7.021218 5.092436 6.191988 3.991662 2.086440 26 C 4.708228 8.708393 12.385853 6.452657 7.719721 27 C 4.964738 8.000442 10.973656 4.764838 6.605814 28 C 6.082118 9.973182 13.472178 7.362946 8.731228 29 C 6.284173 9.359052 12.180600 5.932673 7.760064 30 C 6.762408 10.268877 13.382238 7.143039 8.752159 31 C 8.187732 11.653938 14.629080 8.365087 9.987771 32 H 2.799489 2.380473 6.075050 3.308997 4.055031 33 H 3.259624 3.880119 7.413362 2.557687 2.075297 34 H 3.275453 2.287056 6.392476 3.354552 2.058627 35 H 4.394586 4.987535 6.952223 2.517430 5.172427 36 H 4.823998 3.969108 5.469438 3.103876 5.121490 37 H 3.893220 4.672195 7.092066 3.844780 5.910826 38 H 5.153866 4.562924 6.350553 0.976455 2.469518 39 H 6.420448 4.494241 4.502813 2.327719 3.852889 40 H 6.956526 2.578315 2.610069 5.840512 5.032544 41 H 8.336568 5.200119 2.599406 4.761605 5.389339 42 H 5.765105 3.044200 5.746484 4.830976 2.129330 43 H 2.451460 6.803931 11.090200 6.082885 6.595912 44 H 7.966709 6.094440 6.628044 4.585488 3.127499 45 H 4.442547 8.700168 12.643262 6.964333 7.988923 46 H 4.885518 7.361785 10.034232 3.819585 5.919189 47 H 6.788877 10.843517 14.476039 8.409291 9.655114 48 H 7.107343 9.824860 12.281514 6.083362 8.049581 6 7 8 9 10 6 N 0.000000 7 N 5.103213 0.000000 8 N 6.963771 2.256432 0.000000 9 N 7.600624 10.649587 12.757220 0.000000 10 C 3.181546 2.946482 4.380440 10.282212 0.000000 11 C 2.481472 4.441095 5.821834 10.018448 1.556813 12 C 3.542387 2.417774 3.596316 10.326859 1.549607 13 C 4.625549 3.312490 4.120326 11.714473 1.531715 14 C 3.005883 5.362951 6.863230 10.067707 2.545497 15 C 1.296140 4.891764 6.455072 8.858929 2.527481 16 C 5.494209 4.140872 4.273520 12.836687 2.570995 17 C 5.437152 3.609933 4.433658 12.073915 2.543585 18 C 1.375197 5.967506 7.768286 6.859861 4.373477 19 C 6.826184 5.034093 4.723748 14.127940 3.861135 20 C 6.779562 4.595395 4.869377 13.426094 3.838689 21 C 6.039349 2.199213 1.322424 12.292820 3.504603 22 C 2.313879 6.416318 7.924825 7.771257 4.749339 23 C 7.357386 5.200961 4.985950 14.373147 4.327580 24 C 2.447093 6.680376 8.640836 5.392371 5.469679 25 C 6.416086 1.323813 1.353091 11.770701 4.038214 26 C 3.732654 7.887049 9.767125 4.832300 6.770296 27 C 2.823603 6.444531 8.575371 4.834664 5.503624 28 C 4.867318 8.737911 10.700417 3.509382 7.860371 29 C 4.207661 7.456294 9.620776 3.511749 6.795066 30 C 5.060684 8.548539 10.636585 2.592396 7.874583 31 C 6.455772 9.677379 11.782385 1.163117 9.189411 32 H 3.327603 4.928404 5.928501 10.927493 2.141950 33 H 2.962256 2.713230 4.211469 9.347406 2.162824 34 H 3.982570 3.298021 3.918900 10.980890 2.202739 35 H 2.758505 5.284887 7.046356 9.259454 2.814431 36 H 4.038092 5.455710 6.747078 11.014372 2.760775 37 H 3.258825 6.373953 7.828266 10.149529 3.496716 38 H 3.740509 1.953302 4.042313 9.572339 1.929180 39 H 5.193232 3.523887 4.778978 11.347632 2.703758 40 H 7.570607 5.853360 5.242617 14.984725 4.725327 41 H 7.517229 5.192415 5.483862 13.818881 4.710510 42 H 6.371664 3.226844 2.152265 12.903566 3.902738 43 H 3.357239 7.251078 8.662997 7.742009 5.762909 44 H 7.132976 2.102480 2.148238 11.960898 4.873174 45 H 4.091730 8.321634 10.052767 5.636732 7.076951 46 H 2.444744 5.667264 7.853656 5.657752 4.703854 47 H 5.835229 9.704723 11.608649 3.487455 8.849249 48 H 4.842000 7.573336 9.788591 3.491752 7.115576 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529642 3.903106 3.068515 0.000000 15 C 1.502261 2.881083 3.850549 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851799 4.482294 17 C 3.550556 3.642471 1.395775 3.601657 4.884644 18 C 3.663709 4.373639 5.853221 4.278157 2.216762 19 C 4.447357 4.371851 2.449456 4.873488 5.823141 20 C 4.730512 4.799566 2.439733 4.669543 6.144467 21 C 4.799528 2.524810 3.397131 5.990149 5.388678 22 C 3.912754 4.485396 6.146256 4.781228 2.437355 23 C 5.070584 5.068840 2.795994 5.193440 6.515971 24 C 4.920836 5.486477 6.971305 5.317295 3.576346 25 C 5.569215 3.463472 4.003484 6.467332 6.133068 26 C 6.151734 6.646258 8.278822 6.580469 4.721858 27 C 5.191326 5.704652 6.952375 5.363961 4.109773 28 C 7.340059 7.765146 9.369790 7.652361 5.968853 29 C 6.552473 6.973220 8.216024 6.630099 5.495409 30 C 7.515826 7.910963 9.345828 7.677569 6.295675 31 C 8.889097 9.231037 10.638660 8.981222 7.706391 32 H 1.095297 2.815240 2.628978 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177582 2.610693 34 H 2.741916 1.088946 2.866474 4.219519 3.052876 35 H 2.160986 4.174180 3.533958 1.090877 2.732916 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704278 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709342 3.775491 3.728408 39 H 3.728233 3.887078 2.129099 3.586935 4.898418 40 H 5.167061 5.049547 3.426738 5.665436 6.474273 41 H 5.611496 5.714213 3.426394 5.367360 6.999817 42 H 4.961075 2.863639 3.702403 6.235245 5.549650 43 H 4.950102 5.346892 7.144499 5.831240 3.498585 44 H 6.419993 4.446146 4.796321 7.181424 6.979361 45 H 6.339327 6.845392 8.564273 6.879354 4.850027 46 H 4.532387 5.080789 6.087438 4.612837 3.698061 47 H 8.283567 8.682880 10.364396 8.624579 6.868905 48 H 7.016646 7.394584 8.453138 6.966586 6.129118 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608744 6.747586 0.000000 19 C 1.385581 2.785609 7.972283 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418203 4.103062 6.809814 4.130967 4.722910 22 C 6.634617 7.237746 1.373191 7.995889 8.515455 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866107 7.703991 1.467808 9.219246 9.080187 25 C 4.583486 4.098609 7.262497 5.181818 4.745932 26 C 9.093471 9.071748 2.508740 10.461132 10.444406 27 C 8.031935 7.449367 2.476685 9.332393 8.826354 28 C 10.276632 10.049845 3.777742 11.634810 11.433415 29 C 9.346397 8.606790 3.756700 10.627019 9.970106 30 C 10.394024 9.846144 4.267507 11.714317 11.222774 31 C 11.732658 11.054489 5.696758 13.036374 12.418702 32 H 2.754105 3.837009 4.316357 3.981998 4.808249 33 H 4.122629 4.470439 3.578366 5.447832 5.721385 34 H 2.913905 4.171441 4.667894 4.197605 5.168459 35 H 4.574476 3.812151 4.068038 5.598457 4.977179 36 H 3.397578 2.968708 5.339139 4.182325 3.826914 37 H 4.575660 4.603042 4.330641 5.541916 5.561465 38 H 3.983905 2.881598 4.847936 5.033954 4.193094 39 H 3.353242 1.084438 6.520216 3.869965 2.151084 40 H 2.154526 3.869361 8.638894 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321695 4.597427 7.073046 3.959621 5.097029 43 H 7.551609 8.273533 2.218441 8.904092 9.539432 44 H 5.464854 4.624644 7.983970 5.941422 5.158421 45 H 9.236175 9.481601 2.741120 10.608032 10.829784 46 H 7.248696 6.472822 2.661148 8.503897 7.838988 47 H 11.220541 11.088751 4.656949 12.588051 12.471326 48 H 9.671668 8.674381 4.626699 10.894548 10.001354 21 22 23 24 25 21 C 0.000000 22 C 6.830910 0.000000 23 C 4.712975 8.823592 0.000000 24 C 7.818136 2.537824 9.737701 0.000000 25 C 2.087147 7.641164 5.230770 7.970374 0.000000 26 C 8.920000 3.035044 11.051848 1.402920 9.145341 27 C 7.923285 3.766522 9.658373 1.403105 7.717679 28 C 9.957461 4.416211 12.139254 2.424540 9.969412 29 C 9.072199 4.950324 10.880102 2.424688 8.673013 30 C 10.029406 5.215542 12.065328 2.799977 9.757814 31 C 11.259732 6.621172 13.324544 4.229256 10.837068 32 H 4.794829 4.235886 4.841732 5.688578 5.922448 33 H 3.252362 3.764117 6.105016 4.580784 3.887727 34 H 2.648849 4.459152 5.152742 5.927755 4.131731 35 H 6.298038 4.864042 5.739785 4.855321 6.446913 36 H 5.964622 5.803993 4.337256 6.372016 6.411042 37 H 6.875165 4.702334 5.954264 5.378797 7.495199 38 H 3.676529 5.578211 5.086710 5.514817 3.138915 39 H 4.574338 7.202070 3.376877 7.304540 4.135084 40 H 4.612964 8.512982 2.163377 9.950801 5.907858 41 H 5.540612 9.384135 2.145529 9.744867 5.232630 42 H 1.080805 6.891300 4.799892 8.200878 3.147107 43 H 7.560200 1.081076 9.794801 2.946590 8.434232 44 H 3.132076 8.475677 5.778778 8.555208 1.081067 45 H 9.111712 2.745394 11.316582 2.163512 9.562252 46 H 7.258018 4.022659 8.734266 2.146587 6.942362 47 H 10.845775 5.084065 13.141092 3.409975 10.917027 48 H 9.366047 5.891497 11.014409 3.410213 8.734635 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812627 6.127969 8.077157 7.506249 8.384047 33 H 5.692843 4.836618 6.776300 6.072268 6.942400 34 H 6.976417 6.361813 8.189931 7.671545 8.499666 35 H 6.175508 4.653167 7.112676 5.833079 6.969409 36 H 7.656982 6.333588 8.709463 7.566451 8.673579 37 H 6.515642 5.584475 7.613273 6.829159 7.753752 38 H 6.857550 5.123427 7.696291 6.194139 7.411257 39 H 8.699357 6.870710 9.568416 7.934344 9.231989 40 H 11.136054 10.171210 12.359097 11.493724 12.526815 41 H 11.131781 9.360251 12.045736 10.422736 11.726781 42 H 9.237776 8.468668 10.358265 9.676431 10.560778 43 H 2.933861 4.309153 4.265563 5.311130 5.296180 44 H 9.732514 8.151794 10.447832 8.987477 10.109518 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254321 3.315310 0.000000 34 H 9.860566 2.586411 1.779276 0.000000 35 H 8.209485 3.061822 4.262401 4.716026 0.000000 36 H 9.948448 2.505692 4.735634 4.530746 1.776280 37 H 9.061014 2.487798 4.900107 4.856848 1.774644 38 H 8.573006 4.032778 2.551116 3.470922 3.471071 39 H 10.371389 4.285236 4.506256 4.628188 3.475859 40 H 13.875752 4.519557 6.127139 4.669930 6.483463 41 H 12.857393 5.783726 6.574139 6.173507 5.530224 42 H 11.839570 4.719932 3.649177 2.548087 6.703199 43 H 6.631090 5.175624 4.582817 5.225085 5.926551 44 H 11.093463 6.855924 4.776515 5.183204 7.044359 45 H 4.584413 6.847277 5.922262 7.009761 6.633284 46 H 4.601479 5.550368 4.326335 5.843823 3.811773 47 H 2.671109 8.960848 7.679336 9.041090 8.128091 48 H 2.673002 8.033469 6.550656 8.193962 6.060834 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968044 4.812841 0.000000 39 H 3.090803 4.641436 2.413446 0.000000 40 H 5.004389 6.210146 6.009137 4.953679 0.000000 41 H 4.483355 6.254674 4.749602 2.504938 4.301250 42 H 6.199538 7.013000 4.499669 5.237227 4.204099 43 H 6.850911 5.680142 6.555622 8.257514 9.355007 44 H 7.085543 8.241593 3.658948 4.495533 6.698032 45 H 7.966148 6.713271 7.401883 9.220409 11.195452 46 H 5.504480 4.984657 4.192094 5.839707 9.393575 47 H 9.695152 8.521307 8.735851 10.632249 13.276071 48 H 7.813706 7.251151 6.270357 7.896642 11.817913 41 42 43 44 45 41 H 0.000000 42 H 6.003688 0.000000 43 H 10.426751 7.554459 0.000000 44 H 5.441006 4.163721 9.271366 0.000000 45 H 11.588567 9.308051 2.291567 10.231722 0.000000 46 H 8.329002 7.866830 4.771077 7.348438 4.296628 47 H 13.103845 11.201902 4.726095 11.404337 2.462559 48 H 10.348265 10.060832 6.330363 8.927338 4.962018 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864657 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3646837713 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3103398839 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2212. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2212. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 809 242. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 2 cycles NFock= 2 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 0.000000206 -0.000000575 -0.000000456 2 9 0.000000265 -0.000000286 0.000000344 3 9 -0.000000244 0.000000906 0.000000905 4 8 -0.000000048 0.000000368 0.000000274 5 7 0.000000311 -0.000000257 0.000001340 6 7 -0.000000011 -0.000000030 -0.000000489 7 7 0.000000277 0.000000181 0.000000666 8 7 0.000000555 -0.000000355 0.000001494 9 7 -0.000000215 -0.000000128 -0.000001081 10 6 -0.000000033 0.000000057 0.000000023 11 6 -0.000000124 -0.000000063 -0.000000286 12 6 0.000000209 -0.000000343 0.000000423 13 6 -0.000000147 0.000000345 0.000000468 14 6 -0.000000302 0.000000328 -0.000000615 15 6 0.000000194 -0.000000483 -0.000000598 16 6 -0.000000011 0.000000166 0.000000299 17 6 -0.000000293 0.000000719 0.000000543 18 6 -0.000000026 -0.000000415 -0.000000838 19 6 0.000000068 0.000000303 0.000000688 20 6 -0.000000301 0.000000959 0.000000665 21 6 0.000000107 0.000000264 0.000001139 22 6 0.000000427 -0.000001090 -0.000000769 23 6 -0.000000362 0.000000698 0.000000676 24 6 0.000000059 -0.000000420 -0.000000742 25 6 -0.000000076 0.000000674 0.000001848 26 6 0.000000059 -0.000000749 -0.000000990 27 6 -0.000000167 -0.000000109 -0.000000600 28 6 0.000000143 -0.000000714 -0.000000939 29 6 -0.000000344 0.000000051 -0.000000820 30 6 -0.000000180 -0.000000305 -0.000000892 31 6 0.000000132 -0.000000112 -0.000001150 32 1 0.000000019 -0.000000186 -0.000000315 33 1 0.000000368 -0.000000308 0.000000361 34 1 0.000000378 -0.000000462 0.000000451 35 1 -0.000000426 0.000000460 -0.000000568 36 1 -0.000000389 0.000000505 -0.000000468 37 1 -0.000000341 0.000000195 -0.000000912 38 1 -0.000000134 0.000000460 0.000000539 39 1 -0.000000416 0.000000900 0.000000451 40 1 0.000000052 0.000000140 0.000000612 41 1 -0.000000526 0.000001257 0.000000764 42 1 0.000000609 -0.000000412 0.000001150 43 1 0.000000450 -0.000001215 -0.000000809 44 1 0.000000198 0.000000463 0.000001724 45 1 0.000000306 -0.000001022 -0.000001133 46 1 -0.000000210 0.000000183 -0.000000464 47 1 0.000000231 -0.000000884 -0.000001265 48 1 -0.000000301 0.000000340 -0.000000648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001848 RMS 0.000000600 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 0.000000059 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= -2.00D-11 DEPred=-2.38D-11 R= 8.39D-01 Trust test= 8.39D-01 RLast= 2.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-4.68646872D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664428D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001050 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 -0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 -0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 -0.00000 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1.86151 A3 2.09060 0.00000 0.00000 -0.00000 -0.00000 2.09059 A4 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 -0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 -0.00000 0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 -0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 -0.00000 0.00000 -0.00000 -0.00000 1.90030 A11 1.93689 0.00000 0.00000 0.00000 0.00000 1.93689 A12 1.92264 -0.00000 0.00000 -0.00000 -0.00000 1.92264 A13 1.90726 -0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 -0.00000 0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.94453 -0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 0.00000 0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 -0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88470 0.00000 0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.488249D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748932 -1.664386 2.622773 2 9 0 -3.555850 -0.969129 1.768340 3 9 0 -6.961815 -0.892985 -1.449277 4 8 0 -0.770954 0.251583 -1.224669 5 7 0 -2.109158 1.983784 0.749132 6 7 0 1.548943 -1.080076 0.259551 7 7 0 -1.832912 2.689713 -0.368509 8 7 0 -3.694805 3.487538 0.625632 9 7 0 8.590528 0.980010 -1.725798 10 6 0 -1.492861 -0.226088 -0.115079 11 6 0 -0.877929 -1.596631 0.293746 12 6 0 -1.355126 0.789131 1.047522 13 6 0 -2.971502 -0.419453 -0.464913 14 6 0 -0.803469 -2.546290 -0.903088 15 6 0 0.481906 -1.425986 0.908982 16 6 0 -3.932427 -0.776907 0.480848 17 6 0 -3.422350 -0.231633 -1.772447 18 6 0 2.645809 -0.977208 1.082637 19 6 0 -5.275403 -0.941794 0.182414 20 6 0 -4.759815 -0.387376 -2.124191 21 6 0 -3.227279 2.461616 1.316796 22 6 0 2.399120 -1.256204 2.404363 23 6 0 -5.667106 -0.739845 -1.134724 24 6 0 3.931033 -0.573822 0.499594 25 6 0 -2.812036 3.580254 -0.395630 26 6 0 5.129832 -0.655504 1.223744 27 6 0 3.964118 -0.089693 -0.816928 28 6 0 6.329470 -0.255702 0.656721 29 6 0 5.158981 0.311330 -1.394545 30 6 0 6.349579 0.232053 -0.658451 31 6 0 7.584879 0.644233 -1.247506 32 1 0 -1.542633 -2.019849 1.054491 33 1 0 -0.300448 1.052194 1.158481 34 1 0 -1.726034 0.385132 1.988275 35 1 0 -0.126065 -2.143109 -1.657131 36 1 0 -1.792348 -2.676714 -1.350643 37 1 0 -0.432894 -3.524763 -0.586501 38 1 0 -0.969624 1.204753 -1.298571 39 1 0 -2.689636 0.037784 -2.525143 40 1 0 -5.988797 -1.215294 0.951101 41 1 0 -5.101282 -0.239689 -3.142952 42 1 0 -3.649754 2.040216 2.217948 43 1 0 3.081135 -1.233102 3.242843 44 1 0 -2.880747 4.322619 -1.178496 45 1 0 5.131371 -1.047086 2.236255 46 1 0 3.035134 -0.032043 -1.374353 47 1 0 7.254510 -0.322928 1.220344 48 1 0 5.179370 0.688163 -2.412210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443489 0.000000 3 F 8.753986 4.686091 0.000000 4 O 4.558925 4.266601 6.299781 0.000000 5 N 4.998835 3.442586 6.054509 2.947405 0.000000 6 N 2.562470 5.324252 8.682631 3.059109 4.796731 7 N 5.879784 4.574031 6.348971 2.793786 1.350470 8 N 7.090676 4.602930 5.845303 4.737501 2.188791 9 N 9.348451 12.788380 15.667161 9.403143 11.027970 10 C 3.819708 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120809 6.367646 2.394353 3.813485 12 C 3.595584 2.907618 6.363841 2.406878 1.443882 13 C 4.992524 2.372978 4.137125 2.422793 2.827204 14 C 3.952138 4.147236 6.399763 2.816481 4.995620 15 C 1.750777 4.153396 7.826523 2.989375 4.285521 16 C 5.224039 1.355136 3.593891 3.736508 3.319292 17 C 6.226583 3.619240 3.615195 2.750174 3.604290 18 C 2.538183 6.239458 9.936001 4.302076 5.611453 19 C 6.539886 2.339395 2.347080 4.867657 4.348020 20 C 7.383137 4.115795 2.357955 4.138649 4.572129 21 C 5.877050 3.475897 5.731602 4.168551 1.341924 22 C 1.713894 5.995716 10.129638 5.049026 5.793261 23 C 7.492603 3.596909 1.341144 4.996331 4.860665 24 C 3.977811 7.603907 11.070415 5.075732 6.564108 25 C 7.021217 5.092436 6.191987 3.991662 2.086440 26 C 4.708228 8.708388 12.385853 6.452659 7.719720 27 C 4.964737 8.000434 10.973657 4.764833 6.605795 28 C 6.082118 9.973176 13.472179 7.362947 8.731224 29 C 6.284173 9.359044 12.180601 5.932668 7.760045 30 C 6.762408 10.268870 13.382239 7.143037 8.752148 31 C 8.187732 11.653932 14.629082 8.365085 9.987758 32 H 2.799489 2.380470 6.075048 3.308997 4.055030 33 H 3.259625 3.880118 7.413361 2.557686 2.075297 34 H 3.275449 2.287055 6.392476 3.354552 2.058628 35 H 4.394585 4.987536 6.952229 2.517430 5.172427 36 H 4.823997 3.969111 5.469443 3.103875 5.121490 37 H 3.893219 4.672194 7.092069 3.844780 5.910825 38 H 5.153866 4.562924 6.350557 0.976455 2.469517 39 H 6.420450 4.494241 4.502813 2.327721 3.852888 40 H 6.956520 2.578315 2.610069 5.840513 5.032543 41 H 8.336568 5.200119 2.599406 4.761607 5.389337 42 H 5.765102 3.044194 5.746473 4.830974 2.129329 43 H 2.451461 6.803926 11.090198 6.082889 6.595914 44 H 7.966709 6.094440 6.628043 4.585487 3.127499 45 H 4.442547 8.700163 12.643261 6.964337 7.988928 46 H 4.885517 7.361775 10.034233 3.819576 5.919163 47 H 6.788877 10.843512 14.476040 8.409294 9.655114 48 H 7.107343 9.824851 12.281516 6.083355 8.049556 6 7 8 9 10 6 N 0.000000 7 N 5.103206 0.000000 8 N 6.963763 2.256432 0.000000 9 N 7.600625 10.649574 12.757207 0.000000 10 C 3.181542 2.946482 4.380437 10.282209 0.000000 11 C 2.481472 4.441095 5.821830 10.018449 1.556813 12 C 3.542379 2.417774 3.596316 10.326848 1.549607 13 C 4.625547 3.312490 4.120319 11.714472 1.531715 14 C 3.005886 5.362952 6.863226 10.067712 2.545497 15 C 1.296140 4.891763 6.455069 8.858929 2.527481 16 C 5.494205 4.140872 4.273513 12.836684 2.570995 17 C 5.437152 3.609933 4.433649 12.073918 2.543586 18 C 1.375197 5.967501 7.768281 6.859862 4.373476 19 C 6.826182 5.034094 4.723739 14.127938 3.861135 20 C 6.779563 4.595395 4.869366 13.426098 3.838689 21 C 6.039341 2.199213 1.322424 12.292807 3.504600 22 C 2.313880 6.416320 7.924827 7.771256 4.749341 23 C 7.357385 5.200962 4.985939 14.373149 4.327580 24 C 2.447093 6.680368 8.640829 5.392371 5.469676 25 C 6.416079 1.323813 1.353091 11.770687 4.038213 26 C 3.732653 7.887049 9.767126 4.832300 6.770296 27 C 2.823604 6.444512 8.575352 4.834665 5.503618 28 C 4.867318 8.737908 10.700416 3.509382 7.860370 29 C 4.207662 7.456274 9.620755 3.511749 6.795060 30 C 5.060684 8.548527 10.636574 2.592397 7.874580 31 C 6.455772 9.677366 11.782373 1.163116 9.189408 32 H 3.327603 4.928404 5.928496 10.927494 2.141950 33 H 2.962246 2.713229 4.211471 9.347392 2.162824 34 H 3.982561 3.298022 3.918900 10.980877 2.202739 35 H 2.758507 5.284888 7.046353 9.259459 2.814431 36 H 4.038094 5.455710 6.747073 11.014377 2.760775 37 H 3.258830 6.373953 7.828262 10.149538 3.496716 38 H 3.740504 1.953302 4.042311 9.572332 1.929180 39 H 5.193235 3.523887 4.778969 11.347637 2.703758 40 H 7.570604 5.853361 5.242610 14.984722 4.725327 41 H 7.517232 5.192416 5.483851 13.818888 4.710510 42 H 6.371655 3.226844 2.152264 12.903553 3.902735 43 H 3.357239 7.251082 8.663001 7.742007 5.762912 44 H 7.132969 2.102480 2.148238 11.960884 4.873174 45 H 4.091728 8.321641 10.052776 5.636733 7.076953 46 H 2.444746 5.667235 7.853628 5.657753 4.703846 47 H 5.835229 9.704725 11.608653 3.487456 8.849250 48 H 4.842002 7.573309 9.788563 3.491753 7.115569 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529642 3.903105 3.068517 0.000000 15 C 1.502261 2.881080 3.850548 2.488145 0.000000 16 C 3.168108 3.068562 1.394853 3.851801 4.482292 17 C 3.550557 3.642471 1.395775 3.601661 4.884645 18 C 3.663709 4.373633 5.853219 4.278158 2.216762 19 C 4.447356 4.371851 2.449456 4.873491 5.823139 20 C 4.730513 4.799566 2.439733 4.669547 6.144468 21 C 4.799525 2.524811 3.397126 5.990146 5.388674 22 C 3.912754 4.485396 6.146256 4.781226 2.437355 23 C 5.070584 5.068839 2.795994 5.193444 6.515971 24 C 4.920836 5.486469 6.971304 5.317297 3.576346 25 C 5.569214 3.463472 4.003483 6.467332 6.133066 26 C 6.151732 6.646255 8.278822 6.580467 4.721857 27 C 5.191327 5.704635 6.952372 5.363970 4.109774 28 C 7.340058 7.765142 9.369789 7.652360 5.968853 29 C 6.552475 6.973204 8.216021 6.630107 5.495409 30 C 7.515826 7.910952 9.345826 7.677574 6.295675 31 C 8.889098 9.231026 10.638659 8.981227 7.706391 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610690 34 H 2.741914 1.088946 2.866475 4.219518 3.052871 35 H 2.160986 4.174179 3.533962 1.090877 2.732916 36 H 2.169506 4.237267 2.696321 1.093251 3.441287 37 H 2.165775 4.704277 4.012763 1.093144 2.734628 38 H 3.223606 2.413608 2.709344 3.775491 3.728407 39 H 3.728234 3.887078 2.129099 3.586938 4.898420 40 H 5.167060 5.049547 3.426738 5.665438 6.474270 41 H 5.611497 5.714213 3.426394 5.367364 6.999819 42 H 4.961071 2.863639 3.702396 6.235241 5.549645 43 H 4.950102 5.346894 7.144500 5.831239 3.498585 44 H 6.419992 4.446146 4.796320 7.181423 6.979360 45 H 6.339324 6.845395 8.564274 6.879347 4.850025 46 H 4.532390 5.080767 6.087433 4.612852 3.698062 47 H 8.283566 8.682878 10.364397 8.624577 6.868904 48 H 7.016648 7.394564 8.453135 6.966598 6.129119 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608741 6.747588 0.000000 19 C 1.385581 2.785609 7.972280 0.000000 20 C 2.760894 1.391686 8.091657 2.427681 0.000000 21 C 3.418197 4.103055 6.809809 4.130960 4.722903 22 C 6.634615 7.237748 1.373191 7.995887 8.515457 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866104 7.703992 1.467808 9.219244 9.080189 25 C 4.583485 4.098608 7.262492 5.181817 4.745930 26 C 9.093468 9.071750 2.508740 10.461130 10.444409 27 C 8.031930 7.449367 2.476685 9.332390 8.826356 28 C 10.276630 10.049848 3.777742 11.634808 11.433418 29 C 9.346392 8.606791 3.756700 10.627016 9.970109 30 C 10.394020 9.846146 4.267507 11.714315 11.222777 31 C 11.732655 11.054492 5.696758 13.036372 12.418706 32 H 2.754103 3.837008 4.316357 3.981996 4.808247 33 H 4.122628 4.470439 3.578359 5.447832 5.721385 34 H 2.913905 4.171441 4.667886 4.197605 5.168459 35 H 4.574479 3.812156 4.068039 5.598461 4.977186 36 H 3.397582 2.968711 5.339140 4.182329 3.826918 37 H 4.575661 4.603045 4.330643 5.541917 5.561468 38 H 3.983906 2.881602 4.847933 5.033956 4.193098 39 H 3.353242 1.084438 6.520219 3.869965 2.151084 40 H 2.154526 3.869361 8.638889 1.083796 3.413688 41 H 3.845355 2.167294 8.855335 3.403135 1.084567 42 H 3.321686 4.597419 7.073040 3.959610 5.097019 43 H 7.551607 8.273535 2.218441 8.904089 9.539433 44 H 5.464853 4.624643 7.983966 5.941422 5.158419 45 H 9.236173 9.481604 2.741120 10.608030 10.829786 46 H 7.248690 6.472822 2.661148 8.503893 7.838989 47 H 11.220539 11.088754 4.656949 12.588050 12.471329 48 H 9.671662 8.674382 4.626699 10.894545 10.001356 21 22 23 24 25 21 C 0.000000 22 C 6.830911 0.000000 23 C 4.712967 8.823591 0.000000 24 C 7.818128 2.537823 9.737701 0.000000 25 C 2.087147 7.641166 5.230769 7.970366 0.000000 26 C 8.919999 3.035044 11.051849 1.402920 9.145342 27 C 7.923266 3.766521 9.658373 1.403105 7.717659 28 C 9.957458 4.416210 12.139255 2.424540 9.969409 29 C 9.072180 4.950323 10.880102 2.424688 8.672992 30 C 10.029395 5.215541 12.065328 2.799977 9.757802 31 C 11.259720 6.621171 13.324545 4.229257 10.837055 32 H 4.794826 4.235885 4.841730 5.688578 5.922447 33 H 3.252364 3.764119 6.105015 4.580774 3.887726 34 H 2.648850 4.459148 5.152742 5.927745 4.131732 35 H 6.298036 4.864041 5.739790 4.855323 6.446914 36 H 5.964620 5.803992 4.337260 6.372018 6.411042 37 H 6.875162 4.702332 5.954267 5.378802 7.495199 38 H 3.676528 5.578213 5.086713 5.514813 3.138915 39 H 4.574333 7.202074 3.376877 7.304543 4.135082 40 H 4.612958 8.512978 2.163377 9.950797 5.907857 41 H 5.540604 9.384137 2.145529 9.744870 5.232627 42 H 1.080804 6.891299 4.799881 8.200870 3.147107 43 H 7.560203 1.081076 9.794800 2.946590 8.434236 44 H 3.132076 8.475679 5.778776 8.555201 1.081067 45 H 9.111719 2.745394 11.316581 2.163512 9.562260 46 H 7.257991 4.022658 8.734266 2.146587 6.942333 47 H 10.845777 5.084065 13.141093 3.409975 10.917029 48 H 9.366022 5.891496 11.014410 3.410213 8.734606 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791790 0.000000 29 C 2.791246 1.386419 2.428840 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718017 3.719403 2.451941 2.453045 1.429281 32 H 6.812626 6.127970 8.077156 7.506250 8.384047 33 H 5.692841 4.836597 6.776295 6.072247 6.942387 34 H 6.976412 6.361796 8.189924 7.671528 8.499654 35 H 6.175505 4.653177 7.112675 5.833089 6.969414 36 H 7.656980 6.333595 8.709463 7.566459 8.673583 37 H 6.515639 5.584488 7.613273 6.829173 7.753759 38 H 6.857550 5.123415 7.696289 6.194127 7.411250 39 H 8.699361 6.870713 9.568421 7.934347 9.231993 40 H 11.136050 10.171206 12.359093 11.493719 12.526812 41 H 11.131785 9.360255 12.045741 10.422742 11.726786 42 H 9.237775 8.468650 10.358262 9.676413 10.560767 43 H 2.933861 4.309151 4.265563 5.311128 5.296178 44 H 9.732515 8.151774 10.447830 8.987455 10.109506 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876588 2.151519 3.401148 47 H 2.150552 3.877055 1.085306 3.410450 2.157956 48 H 3.876604 2.151005 3.410564 1.085385 2.157104 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254308 3.315311 0.000000 34 H 9.860553 2.586411 1.779276 0.000000 35 H 8.209490 3.061822 4.262399 4.716024 0.000000 36 H 9.948453 2.505693 4.735634 4.530747 1.776280 37 H 9.061023 2.487798 4.900106 4.856846 1.774644 38 H 8.572999 4.032778 2.551113 3.470921 3.471071 39 H 10.371394 4.285236 4.506255 4.628188 3.475864 40 H 13.875749 4.519555 6.127138 4.669930 6.483467 41 H 12.857400 5.783725 6.574139 6.173508 5.530231 42 H 11.839558 4.719928 3.649179 2.548088 6.703195 43 H 6.631089 5.175624 4.582821 5.225083 5.926549 44 H 11.093450 6.855923 4.776514 5.183204 7.044360 45 H 4.584414 6.847275 5.922266 7.009761 6.633277 46 H 4.601480 5.550370 4.326307 5.843802 3.811790 47 H 2.671110 8.960847 7.679334 9.041085 8.128088 48 H 2.673002 8.033471 6.550631 8.193943 6.060848 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968044 4.812841 0.000000 39 H 3.090805 4.641439 2.413450 0.000000 40 H 5.004393 6.210147 6.009139 4.953679 0.000000 41 H 4.483359 6.254678 4.749606 2.504938 4.301251 42 H 6.199534 7.012996 4.499667 5.237220 4.204089 43 H 6.850909 5.680139 6.555625 8.257518 9.355002 44 H 7.085542 8.241592 3.658948 4.495531 6.698032 45 H 7.966142 6.713261 7.401886 9.220413 11.195448 46 H 5.504492 4.984678 4.192075 5.839708 9.393570 47 H 9.695149 8.521303 8.735852 10.632254 13.276068 48 H 7.813717 7.251170 6.270341 7.896645 11.817909 41 42 43 44 45 41 H 0.000000 42 H 6.003678 0.000000 43 H 10.426754 7.554461 0.000000 44 H 5.441004 4.163721 9.271371 0.000000 45 H 11.588570 9.308058 2.291570 10.231731 0.000000 46 H 8.329006 7.866805 4.771075 7.348408 4.296628 47 H 13.103850 11.201903 4.726096 11.404340 2.462559 48 H 10.348270 10.060807 6.330361 8.927307 4.962018 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488693 4.303947 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864660 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3652262099 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3108822819 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2798. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2798. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 809 242. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000477 -0.000001162 -0.000000772 2 9 0.000000215 -0.000000248 0.000000274 3 9 -0.000000189 0.000000912 0.000000912 4 8 -0.000000279 0.000000445 0.000000223 5 7 0.000000442 0.000000106 0.000000582 6 7 0.000000078 -0.000000319 -0.000000674 7 7 0.000000071 0.000000435 0.000001623 8 7 0.000000361 0.000000723 0.000001906 9 7 -0.000000060 -0.000000084 -0.000001163 10 6 0.000000089 0.000000164 0.000000245 11 6 -0.000000115 0.000000012 -0.000000224 12 6 0.000000176 -0.000000054 0.000000595 13 6 0.000000013 0.000000294 0.000000342 14 6 -0.000000267 0.000000301 -0.000000576 15 6 -0.000000210 -0.000000111 -0.000000277 16 6 -0.000000050 0.000000064 0.000000503 17 6 -0.000000314 0.000000749 0.000000471 18 6 0.000000281 -0.000000640 -0.000000581 19 6 0.000000033 0.000000322 0.000000604 20 6 -0.000000381 0.000000920 0.000000707 21 6 0.000000413 -0.000000671 0.000001218 22 6 0.000000214 -0.000000585 -0.000000725 23 6 -0.000000309 0.000000718 0.000000653 24 6 0.000000024 -0.000000472 -0.000000829 25 6 0.000000241 -0.000000297 0.000000974 26 6 0.000000184 -0.000000700 -0.000001007 27 6 -0.000000031 -0.000000076 -0.000000658 28 6 0.000000193 -0.000000577 -0.000001244 29 6 -0.000000050 0.000000031 -0.000000677 30 6 0.000000004 -0.000000251 -0.000001002 31 6 -0.000000602 -0.000000343 -0.000000785 32 1 0.000000069 -0.000000212 -0.000000373 33 1 0.000000167 -0.000000395 0.000000360 34 1 0.000000402 -0.000000425 0.000000375 35 1 -0.000000401 0.000000479 -0.000000611 36 1 -0.000000423 0.000000512 -0.000000478 37 1 -0.000000336 0.000000168 -0.000000922 38 1 -0.000000135 0.000000367 0.000000461 39 1 -0.000000386 0.000000916 0.000000445 40 1 0.000000065 0.000000144 0.000000610 41 1 -0.000000501 0.000001253 0.000000785 42 1 0.000000466 -0.000000429 0.000001284 43 1 0.000000397 -0.000001155 -0.000000853 44 1 0.000000112 0.000000598 0.000001715 45 1 0.000000299 -0.000000990 -0.000001120 46 1 -0.000000224 0.000000157 -0.000000478 47 1 0.000000115 -0.000000869 -0.000001281 48 1 -0.000000334 0.000000274 -0.000000559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001906 RMS 0.000000605 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 0.000000076 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= -3.18D-12 DEPred=-6.49D-12 R= 4.91D-01 Trust test= 4.91D-01 RLast= 3.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-9.79938220D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664426D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 -0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 -0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59495 -0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09059 0.00000 0.00000 0.00000 0.00000 2.09060 A4 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 -0.00000 0.00000 -0.00000 -0.00000 2.26832 A6 1.95702 0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 -0.00000 0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 0.00000 0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 -0.00000 0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 -0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 -0.00000 0.00000 -0.00000 -0.00000 1.92505 A19 1.91038 0.00000 0.00000 -0.00000 -0.00000 1.91038 A20 1.88470 0.00000 0.00000 0.00000 0.00000 1.88471 A21 1.91835 0.00000 0.00000 0.00000 0.00000 1.91835 A22 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A23 1.88349 -0.00000 0.00000 0.00000 0.00000 1.88349 A24 1.89623 -0.00000 0.00000 -0.00000 -0.00000 1.89623 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90749 -0.00000 0.00000 -0.00000 -0.00000 1.90749 A27 2.14424 0.00000 0.00000 0.00000 0.00000 2.14424 A28 2.10457 -0.00000 0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 -0.00000 0.00000 -0.00000 -0.00000 2.03435 A30 1.91942 0.00000 0.00000 0.00000 0.00000 1.91942 A31 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A32 1.92369 0.00000 0.00000 -0.00000 -0.00000 1.92369 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89705 -0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A38 2.17768 0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.08186 0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04553 0.00000 0.00000 0.00000 0.00000 2.04553 A41 2.15578 -0.00000 0.00000 -0.00000 -0.00000 2.15577 A42 2.13191 0.00000 0.00000 0.00000 0.00000 2.13192 A43 2.05488 0.00000 0.00000 0.00000 0.00000 2.05488 A44 2.09637 -0.00000 0.00000 -0.00000 -0.00000 2.09637 A45 2.00160 -0.00000 0.00000 -0.00000 -0.00000 2.00160 A46 2.07282 -0.00000 0.00000 -0.00000 -0.00000 2.07282 A47 2.20865 0.00000 0.00000 0.00000 0.00000 2.20865 A48 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 A49 2.11211 0.00000 0.00000 0.00000 0.00000 2.11211 A50 2.12194 -0.00000 0.00000 -0.00000 -0.00000 2.12194 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12322 -0.00000 0.00000 -0.00000 -0.00000 2.12322 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 1.92807 -0.00000 0.00000 0.00000 0.00000 1.92807 A55 2.14072 0.00000 0.00000 -0.00000 -0.00000 2.14072 A56 2.21437 0.00000 0.00000 0.00000 0.00000 2.21437 A57 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A58 2.11025 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.08999 A78 2.09068 0.00000 0.00000 -0.00000 -0.00000 2.09068 A79 2.10278 -0.00000 0.00000 0.00000 0.00000 2.10278 A80 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A81 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A82 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A83 2.09586 -0.00000 0.00000 0.00000 0.00000 2.09586 A84 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 A85 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D1 0.00525 0.00000 0.00000 0.00001 0.00001 0.00526 D2 -3.12107 0.00000 0.00000 0.00000 0.00000 -3.12107 D3 -0.00477 -0.00000 0.00000 -0.00001 -0.00001 -0.00478 D4 3.12494 -0.00000 0.00000 0.00000 0.00000 3.12494 D5 -2.84354 -0.00000 0.00000 -0.00001 -0.00001 -2.84355 D6 -0.75946 -0.00000 0.00000 -0.00001 -0.00001 -0.75946 D7 1.35325 0.00000 0.00000 -0.00001 -0.00001 1.35325 D8 3.00371 -0.00000 0.00000 -0.00001 -0.00001 3.00371 D9 0.01494 -0.00000 0.00000 -0.00000 -0.00000 0.01494 D10 -1.01661 0.00000 0.00000 0.00000 0.00000 -1.01660 D11 1.06003 -0.00000 0.00000 0.00000 0.00000 1.06003 D12 3.12999 -0.00000 0.00000 -0.00000 -0.00000 3.12999 D13 1.93670 0.00000 0.00000 -0.00000 -0.00000 1.93669 D14 -2.26985 0.00000 0.00000 -0.00000 -0.00000 -2.26985 D15 -0.19990 -0.00000 0.00000 -0.00000 -0.00000 -0.19990 D16 -0.02238 -0.00000 0.00000 -0.00000 -0.00000 -0.02239 D17 3.12538 0.00000 0.00000 0.00000 0.00000 3.12538 D18 -2.99073 -0.00000 0.00000 0.00000 0.00000 -2.99073 D19 0.15703 0.00000 0.00000 0.00001 0.00001 0.15704 D20 -0.00413 -0.00000 0.00000 -0.00001 -0.00001 -0.00414 D21 3.12163 -0.00000 0.00000 -0.00000 -0.00000 3.12162 D22 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D23 -3.12623 0.00000 0.00000 0.00000 0.00000 -3.12623 D24 -0.00315 0.00000 0.00000 0.00001 0.00001 -0.00314 D25 3.13091 -0.00000 0.00000 -0.00000 -0.00000 3.13091 D26 0.01887 0.00000 0.00000 0.00001 0.00001 0.01888 D27 -3.12921 0.00000 0.00000 0.00000 0.00000 -3.12921 D28 -0.00968 -0.00000 0.00000 -0.00001 -0.00001 -0.00969 D29 3.13961 0.00000 0.00000 -0.00000 -0.00000 3.13961 D30 -0.91732 0.00000 0.00000 0.00000 0.00000 -0.91732 D31 1.23694 0.00000 0.00000 -0.00000 -0.00000 1.23694 D32 -2.99583 0.00000 0.00000 0.00000 0.00000 -2.99583 D33 -2.98712 0.00000 0.00000 -0.00000 -0.00000 -2.98712 D34 -0.83285 -0.00000 0.00000 -0.00000 -0.00000 -0.83285 D35 1.21756 0.00000 0.00000 0.00000 0.00000 1.21756 D36 1.18782 -0.00000 0.00000 -0.00000 -0.00000 1.18781 D37 -2.94111 -0.00000 0.00000 -0.00000 -0.00000 -2.94111 D38 -0.89070 -0.00000 0.00000 -0.00000 -0.00000 -0.89070 D39 1.24339 -0.00000 0.00000 0.00000 0.00000 1.24339 D40 -0.83723 -0.00000 0.00000 0.00000 0.00000 -0.83723 D41 -2.94613 -0.00000 0.00000 0.00000 0.00000 -2.94613 D42 -2.98317 0.00000 0.00000 0.00000 0.00000 -2.98317 D43 1.21939 0.00000 0.00000 0.00000 0.00000 1.21939 D44 -0.88951 0.00000 0.00000 0.00000 0.00000 -0.88950 D45 -0.88112 0.00000 0.00000 0.00000 0.00000 -0.88112 D46 -2.96174 -0.00000 0.00000 0.00000 0.00000 -2.96174 D47 1.21255 0.00000 0.00000 0.00000 0.00000 1.21255 D48 -3.04563 -0.00000 0.00000 0.00000 0.00000 -3.04562 D49 0.08832 -0.00000 0.00000 0.00000 0.00000 0.08833 D50 1.16823 0.00000 0.00000 0.00000 0.00000 1.16823 D51 -1.98101 0.00000 0.00000 0.00000 0.00000 -1.98100 D52 -0.94312 -0.00000 0.00000 0.00000 0.00000 -0.94311 D53 2.19083 -0.00000 0.00000 0.00000 0.00000 2.19084 D54 1.11654 0.00000 0.00000 0.00000 0.00000 1.11654 D55 -0.98093 0.00000 0.00000 0.00000 0.00000 -0.98093 D56 -3.07539 0.00000 0.00000 0.00000 0.00000 -3.07539 D57 -1.04883 -0.00000 0.00000 0.00000 0.00000 -1.04883 D58 3.13688 -0.00000 0.00000 0.00000 0.00000 3.13688 D59 1.04243 -0.00000 0.00000 0.00000 0.00000 1.04243 D60 -3.12007 -0.00000 0.00000 0.00000 0.00000 -3.12007 D61 1.06564 0.00000 0.00000 0.00000 0.00000 1.06564 D62 -1.02881 0.00000 0.00000 0.00000 0.00000 -1.02881 D63 1.88620 0.00000 0.00000 0.00000 0.00000 1.88620 D64 -1.23837 -0.00000 0.00000 -0.00000 -0.00000 -1.23837 D65 -2.23458 0.00000 0.00000 0.00000 0.00000 -2.23457 D66 0.92404 -0.00000 0.00000 -0.00000 -0.00000 0.92404 D67 -0.14771 0.00000 0.00000 0.00000 0.00000 -0.14771 D68 3.01090 -0.00000 0.00000 -0.00001 -0.00001 3.01090 D69 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00382 D70 3.12942 -0.00000 0.00000 0.00000 0.00000 3.12942 D71 -3.13806 0.00000 0.00000 0.00000 0.00000 -3.13806 D72 -0.00482 -0.00000 0.00000 -0.00000 -0.00000 -0.00482 D73 -3.13185 -0.00000 0.00000 -0.00000 -0.00000 -3.13185 D74 0.01679 -0.00000 0.00000 -0.00000 -0.00000 0.01679 D75 0.00257 -0.00000 0.00000 0.00000 0.00000 0.00257 D76 -3.13198 -0.00000 0.00000 0.00000 0.00000 -3.13198 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D79 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D80 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 D81 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D82 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D83 3.13550 0.00000 0.00000 0.00000 0.00000 3.13550 D84 -0.00688 0.00000 0.00000 0.00000 0.00000 -0.00688 D85 0.00364 0.00000 0.00000 0.00001 0.00001 0.00364 D86 -3.12485 0.00000 0.00000 -0.00000 -0.00000 -3.12485 D87 3.12881 0.00000 0.00000 0.00001 0.00001 3.12882 D88 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D89 -2.95858 -0.00000 0.00000 -0.00003 -0.00003 -2.95861 D90 0.18582 -0.00000 0.00000 -0.00003 -0.00003 0.18579 D91 0.20003 -0.00000 0.00000 -0.00003 -0.00003 0.19999 D92 -2.93876 -0.00000 0.00000 -0.00003 -0.00003 -2.93879 D93 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D94 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D95 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D98 -0.00291 -0.00000 0.00000 -0.00000 -0.00000 -0.00291 D99 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 D100 3.13945 0.00000 0.00000 -0.00000 -0.00000 3.13945 D101 -3.12983 0.00000 0.00000 -0.00000 -0.00000 -3.12983 D102 0.02596 -0.00000 0.00000 -0.00000 -0.00000 0.02595 D103 0.00896 0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11844 -0.00000 0.00000 -0.00000 -0.00000 -3.11844 D105 3.13140 0.00000 0.00000 0.00000 0.00000 3.13140 D106 -0.00692 -0.00000 0.00000 0.00000 0.00000 -0.00692 D107 -0.00746 0.00000 0.00000 0.00000 0.00000 -0.00746 D108 3.13740 -0.00000 0.00000 0.00000 0.00000 3.13740 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13922 -0.00000 0.00000 -0.00000 -0.00000 -3.13922 D111 3.12324 0.00000 0.00000 0.00000 0.00000 3.12324 D112 -0.01164 0.00000 0.00000 0.00000 0.00000 -0.01164 D113 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13818 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D116 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00007 D117 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 -0.00000 -0.00000 -3.14053 D119 3.13304 0.00000 0.00000 0.00000 0.00000 3.13304 D120 -0.00560 0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.786706D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748935 -1.664397 2.622768 2 9 0 -3.555855 -0.969128 1.768338 3 9 0 -6.961810 -0.892987 -1.449289 4 8 0 -0.770955 0.251595 -1.224662 5 7 0 -2.109163 1.983785 0.749145 6 7 0 1.548945 -1.080076 0.259550 7 7 0 -1.832920 2.689720 -0.368492 8 7 0 -3.694815 3.487535 0.625651 9 7 0 8.590532 0.979994 -1.725806 10 6 0 -1.492861 -0.226082 -0.115075 11 6 0 -0.877928 -1.596626 0.293743 12 6 0 -1.355130 0.789133 1.047530 13 6 0 -2.971501 -0.419448 -0.464913 14 6 0 -0.803467 -2.546278 -0.903096 15 6 0 0.481908 -1.425984 0.908979 16 6 0 -3.932428 -0.776906 0.480845 17 6 0 -3.422346 -0.231628 -1.772448 18 6 0 2.645811 -0.977209 1.082636 19 6 0 -5.275403 -0.941795 0.182407 20 6 0 -4.759809 -0.387373 -2.124196 21 6 0 -3.227287 2.461610 1.316811 22 6 0 2.399121 -1.256205 2.404361 23 6 0 -5.667103 -0.739846 -1.134732 24 6 0 3.931035 -0.573824 0.499593 25 6 0 -2.812049 3.580253 -0.395614 26 6 0 5.129830 -0.655470 1.223755 27 6 0 3.964127 -0.089733 -0.816943 28 6 0 6.329468 -0.255672 0.656730 29 6 0 5.158990 0.311286 -1.394562 30 6 0 6.349583 0.232044 -0.658456 31 6 0 7.584883 0.644219 -1.247513 32 1 0 -1.542632 -2.019849 1.054485 33 1 0 -0.300452 1.052197 1.158490 34 1 0 -1.726035 0.385130 1.988282 35 1 0 -0.126062 -2.143094 -1.657137 36 1 0 -1.792346 -2.676701 -1.350652 37 1 0 -0.432892 -3.524753 -0.586513 38 1 0 -0.969631 1.204764 -1.298564 39 1 0 -2.689631 0.037791 -2.525142 40 1 0 -5.988800 -1.215297 0.951090 41 1 0 -5.101274 -0.239687 -3.142958 42 1 0 -3.649760 2.040206 2.217962 43 1 0 3.081134 -1.233108 3.242842 44 1 0 -2.880763 4.322621 -1.178477 45 1 0 5.131366 -1.047020 2.236279 46 1 0 3.035147 -0.032109 -1.374377 47 1 0 7.254504 -0.322870 1.220363 48 1 0 5.179383 0.688090 -2.412238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443498 0.000000 3 F 8.753989 4.686091 0.000000 4 O 4.558927 4.266601 6.299779 0.000000 5 N 4.998842 3.442581 6.054512 2.947406 0.000000 6 N 2.562469 5.324259 8.682631 3.059113 4.796739 7 N 5.879791 4.574026 6.348971 2.793787 1.350469 8 N 7.090684 4.602922 5.845307 4.737502 2.188791 9 N 9.348452 12.788387 15.667159 9.403146 11.027986 10 C 3.819711 2.890555 5.668712 1.407305 2.451575 11 C 2.841766 3.120814 6.367644 2.394352 3.813486 12 C 3.595591 2.907617 6.363843 2.406879 1.443882 13 C 4.992526 2.372978 4.137125 2.422792 2.827206 14 C 3.952137 4.147240 6.399757 2.816480 4.995620 15 C 1.750776 4.153401 7.826522 2.989375 4.285525 16 C 5.224044 1.355136 3.593890 3.736507 3.319291 17 C 6.226583 3.619240 3.615195 2.750172 3.604294 18 C 2.538183 6.239465 9.936001 4.302078 5.611460 19 C 6.539890 2.339395 2.347080 4.867656 4.348021 20 C 7.383138 4.115795 2.357955 4.138647 4.572134 21 C 5.877057 3.475888 5.731605 4.168551 1.341924 22 C 1.713894 5.995721 10.129638 5.049025 5.793263 23 C 7.492606 3.596909 1.341143 4.996329 4.860668 24 C 3.977812 7.603914 11.070415 5.075735 6.564118 25 C 7.021225 5.092426 6.191981 3.991660 2.086440 26 C 4.708228 8.708391 12.385852 6.452657 7.719711 27 C 4.964739 8.000446 10.973658 4.764844 6.605828 28 C 6.082118 9.973180 13.472178 7.362946 8.731220 29 C 6.284174 9.359055 12.180602 5.932678 7.760076 30 C 6.762409 10.268878 13.382238 7.143041 8.752161 31 C 8.187732 11.653939 14.629080 8.365088 9.987773 32 H 2.799489 2.380477 6.075047 3.308996 4.055031 33 H 3.259633 3.880119 7.413363 2.557685 2.075297 34 H 3.275456 2.287057 6.392481 3.354552 2.058627 35 H 4.394583 4.987540 6.952224 2.517431 5.172428 36 H 4.823996 3.969114 5.469436 3.103874 5.121489 37 H 3.893216 4.672199 7.092062 3.844779 5.910826 38 H 5.153873 4.562921 6.350551 0.976454 2.469519 39 H 6.420449 4.494241 4.502813 2.327719 3.852894 40 H 6.956527 2.578316 2.610068 5.840512 5.032543 41 H 8.336567 5.200119 2.599406 4.761604 5.389343 42 H 5.765108 3.044186 5.746479 4.830974 2.129329 43 H 2.451459 6.803931 11.090199 6.082888 6.595916 44 H 7.966716 6.094430 6.628035 4.585486 3.127499 45 H 4.442547 8.700163 12.643260 6.964331 7.988905 46 H 4.885519 7.361791 10.034235 3.819596 5.919215 47 H 6.788877 10.843513 14.476037 8.409289 9.655100 48 H 7.107345 9.824865 12.281517 6.083370 8.049601 6 7 8 9 10 6 N 0.000000 7 N 5.103215 0.000000 8 N 6.963772 2.256432 0.000000 9 N 7.600624 10.649592 12.757228 0.000000 10 C 3.181546 2.946482 4.380437 10.282213 0.000000 11 C 2.481473 4.441095 5.821831 10.018448 1.556813 12 C 3.542387 2.417774 3.596316 10.326859 1.549607 13 C 4.625549 3.312490 4.120319 11.714474 1.531715 14 C 3.005883 5.362952 6.863226 10.067704 2.545497 15 C 1.296140 4.891766 6.455072 8.858929 2.527482 16 C 5.494209 4.140870 4.273510 12.836687 2.570995 17 C 5.437151 3.609936 4.433655 12.073916 2.543585 18 C 1.375197 5.967509 7.768289 6.859861 4.373478 19 C 6.826184 5.034091 4.723737 14.127941 3.861135 20 C 6.779562 4.595398 4.869373 13.426095 3.838689 21 C 6.039349 2.199213 1.322424 12.292825 3.504600 22 C 2.313879 6.416323 7.924830 7.771258 4.749341 23 C 7.357386 5.200962 4.985942 14.373148 4.327580 24 C 2.447093 6.680379 8.640841 5.392371 5.469680 25 C 6.416088 1.323813 1.353091 11.770711 4.038211 26 C 3.732656 7.887042 9.767117 4.832299 6.770294 27 C 2.823600 6.444549 8.575390 4.834664 5.503629 28 C 4.867319 8.737905 10.700412 3.509382 7.860369 29 C 4.207659 7.456310 9.620794 3.511748 6.795070 30 C 5.060684 8.548544 10.636592 2.592396 7.874584 31 C 6.455771 9.677384 11.782393 1.163117 9.189411 32 H 3.327603 4.928404 5.928497 10.927492 2.141950 33 H 2.962254 2.713229 4.211471 9.347405 2.162824 34 H 3.982567 3.298021 3.918900 10.980887 2.202740 35 H 2.758504 5.284889 7.046354 9.259450 2.814432 36 H 4.038091 5.455708 6.747071 11.014368 2.760774 37 H 3.258826 6.373954 7.828261 10.149528 3.496716 38 H 3.740513 1.953304 4.042311 9.572344 1.929180 39 H 5.193232 3.523893 4.778978 11.347632 2.703758 40 H 7.570608 5.853357 5.242605 14.984725 4.725327 41 H 7.517228 5.192420 5.483860 13.818882 4.710510 42 H 6.371662 3.226844 2.152265 12.903570 3.902734 43 H 3.357239 7.251085 8.663005 7.742012 5.762911 44 H 7.132978 2.102480 2.148239 11.960909 4.873171 45 H 4.091734 8.321618 10.052750 5.636731 7.076947 46 H 2.444739 5.667295 7.853687 5.657752 4.703863 47 H 5.835231 9.704711 11.608637 3.487455 8.849246 48 H 4.841997 7.573362 9.788619 3.491752 7.115582 11 12 13 14 15 11 C 0.000000 12 C 2.547109 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068515 0.000000 15 C 1.502261 2.881084 3.850549 2.488144 0.000000 16 C 3.168110 3.068563 1.394853 3.851801 4.482294 17 C 3.550553 3.642473 1.395775 3.601654 4.884643 18 C 3.663710 4.373639 5.853221 4.278157 2.216762 19 C 4.447357 4.371852 2.449455 4.873489 5.823141 20 C 4.730510 4.799568 2.439733 4.669540 6.144466 21 C 4.799525 2.524810 3.397126 5.990145 5.388677 22 C 3.912754 4.485398 6.146257 4.781226 2.437355 23 C 5.070583 5.068842 2.795994 5.193439 6.515971 24 C 4.920836 5.486477 6.971306 5.317294 3.576347 25 C 5.569212 3.463472 4.003478 6.467328 6.133069 26 C 6.151736 6.646249 8.278820 6.580475 4.721859 27 C 5.191324 5.704661 6.952379 5.363952 4.109772 28 C 7.340060 7.765139 9.369788 7.652365 5.968855 29 C 6.552471 6.973227 8.216027 6.630091 5.495408 30 C 7.515826 7.910963 9.345828 7.677568 6.295675 31 C 8.889096 9.231037 10.638660 8.981220 7.706391 32 H 1.095297 2.815241 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610694 34 H 2.741916 1.088946 2.866478 4.219520 3.052874 35 H 2.160986 4.174180 3.533960 1.090877 2.732915 36 H 2.169506 4.237268 2.696318 1.093251 3.441287 37 H 2.165775 4.704278 4.012760 1.093144 2.734627 38 H 3.223607 2.413611 2.709340 3.775490 3.728411 39 H 3.728230 3.887080 2.129099 3.586929 4.898416 40 H 5.167062 5.049548 3.426738 5.665439 6.474273 41 H 5.611493 5.714215 3.426394 5.367355 6.999815 42 H 4.961070 2.863638 3.702398 6.235241 5.549647 43 H 4.950102 5.346895 7.144500 5.831238 3.498585 44 H 6.419990 4.446146 4.796315 7.181419 6.979362 45 H 6.339331 6.845378 8.564270 6.879366 4.850031 46 H 4.532383 5.080807 6.087444 4.612820 3.698058 47 H 8.283570 8.682868 10.364393 8.624587 6.868906 48 H 7.016643 7.394597 8.453143 6.966573 6.129116 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608745 6.747587 0.000000 19 C 1.385581 2.785608 7.972283 0.000000 20 C 2.760894 1.391686 8.091655 2.427681 0.000000 21 C 3.418194 4.103060 6.809816 4.130958 4.722908 22 C 6.634618 7.237746 1.373191 7.995889 8.515455 23 C 2.370772 2.388284 8.606835 1.388909 1.387969 24 C 7.866108 7.703991 1.467808 9.219247 9.080188 25 C 4.583477 4.098606 7.262501 5.181808 4.745927 26 C 9.093469 9.071747 2.508740 10.461131 10.444406 27 C 8.031939 7.449369 2.476685 9.332396 8.826356 28 C 10.276631 10.049844 3.777743 11.634809 11.433414 29 C 9.346400 8.606792 3.756700 10.627022 9.970108 30 C 10.394024 9.846145 4.267507 11.714318 11.222774 31 C 11.732658 11.054490 5.696758 13.036374 12.418703 32 H 2.754106 3.837005 4.316358 3.981997 4.808245 33 H 4.122629 4.470439 3.578367 5.447833 5.721386 34 H 2.913908 4.171445 4.667891 4.197609 5.168464 35 H 4.574479 3.812149 4.068037 5.598459 4.977179 36 H 3.397581 2.968703 5.339138 4.182326 3.826909 37 H 4.575661 4.603037 4.330641 5.541915 5.561460 38 H 3.983903 2.881597 4.847942 5.033951 4.193092 39 H 3.353242 1.084438 6.520217 3.869964 2.151084 40 H 2.154526 3.869361 8.638894 1.083796 3.413687 41 H 3.845355 2.167294 8.855332 3.403135 1.084567 42 H 3.321685 4.597425 7.073046 3.959612 5.097027 43 H 7.551609 8.273533 2.218441 8.904091 9.539432 44 H 5.464845 4.624641 7.983975 5.941413 5.158415 45 H 9.236171 9.481600 2.741121 10.608029 10.829783 46 H 7.248702 6.472827 2.661148 8.503902 7.838991 47 H 11.220538 11.088749 4.656949 12.588049 12.471325 48 H 9.671672 8.674385 4.626699 10.894552 10.001357 21 22 23 24 25 21 C 0.000000 22 C 6.830913 0.000000 23 C 4.712970 8.823592 0.000000 24 C 7.818138 2.537824 9.737702 0.000000 25 C 2.087147 7.641170 5.230763 7.970379 0.000000 26 C 8.919991 3.035043 11.051848 1.402920 9.145335 27 C 7.923300 3.766524 9.658376 1.403105 7.717699 28 C 9.957454 4.416211 12.139254 2.424540 9.969408 29 C 9.072214 4.950326 10.880104 2.424689 8.673033 30 C 10.029411 5.215543 12.065328 2.799977 9.757822 31 C 11.259737 6.621173 13.324544 4.229256 10.837077 32 H 4.794826 4.235886 4.841729 5.688578 5.922445 33 H 3.252364 3.764121 6.105017 4.580783 3.887728 34 H 2.648849 4.459149 5.152747 5.927751 4.131731 35 H 6.298036 4.864040 5.739786 4.855320 6.446911 36 H 5.964617 5.803992 4.337254 6.372016 6.411035 37 H 6.875160 4.702333 5.954261 5.378798 7.495195 38 H 3.676528 5.578218 5.086707 5.514823 3.138913 39 H 4.574339 7.202070 3.376877 7.304540 4.135084 40 H 4.612955 8.512983 2.163377 9.950802 5.907847 41 H 5.540611 9.384134 2.145529 9.744867 5.232627 42 H 1.080805 6.891301 4.799887 8.200878 3.147107 43 H 7.560206 1.081076 9.794800 2.946592 8.434241 44 H 3.132076 8.475684 5.778769 8.555215 1.081067 45 H 9.111694 2.745391 11.316580 2.163512 9.562236 46 H 7.258044 4.022661 8.734270 2.146586 6.942395 47 H 10.845762 5.084064 13.141090 3.409975 10.917016 48 H 9.366071 5.891500 11.014412 3.410213 8.734665 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812630 6.127967 8.077158 7.506247 8.384047 33 H 5.692833 4.836628 6.776291 6.072275 6.942399 34 H 6.976406 6.361818 8.189920 7.671549 8.499663 35 H 6.175513 4.653156 7.112680 5.833070 6.969406 36 H 7.656988 6.333579 8.709468 7.566443 8.673577 37 H 6.515652 5.584463 7.613282 6.829149 7.753752 38 H 6.857549 5.123441 7.696291 6.194151 7.411262 39 H 8.699357 6.870713 9.568416 7.934346 9.231990 40 H 11.136053 10.171213 12.359096 11.493727 12.526816 41 H 11.131781 9.360252 12.045736 10.422738 11.726781 42 H 9.237766 8.468681 10.358258 9.676444 10.560781 43 H 2.933859 4.309157 4.265563 5.311135 5.296183 44 H 9.732508 8.151816 10.447829 8.987499 10.109527 45 H 1.085595 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254320 3.315312 0.000000 34 H 9.860562 2.586414 1.779276 0.000000 35 H 8.209481 3.061822 4.262400 4.716027 0.000000 36 H 9.948445 2.505693 4.735633 4.530749 1.776280 37 H 9.061013 2.487797 4.900107 4.856848 1.774644 38 H 8.573011 4.032778 2.551116 3.470923 3.471071 39 H 10.371390 4.285232 4.506256 4.628192 3.475856 40 H 13.875753 4.519558 6.127140 4.669935 6.483467 41 H 12.857394 5.783722 6.574140 6.173513 5.530222 42 H 11.839573 4.719927 3.649179 2.548087 6.703196 43 H 6.631093 5.175624 4.582823 5.225083 5.926548 44 H 11.093474 6.855921 4.776515 5.183204 7.044357 45 H 4.584413 6.847282 5.922244 7.009743 6.633296 46 H 4.601479 5.550364 4.326356 5.843836 3.811752 47 H 2.671109 8.960851 7.679322 9.041075 8.128098 48 H 2.673002 8.033466 6.550669 8.193971 6.060819 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968040 4.812841 0.000000 39 H 3.090795 4.641430 2.413446 0.000000 40 H 5.004393 6.210147 6.009135 4.953679 0.000000 41 H 4.483348 6.254667 4.749600 2.504938 4.301250 42 H 6.199532 7.012995 4.499668 5.237227 4.204089 43 H 6.850909 5.680139 6.555630 8.257515 9.355006 44 H 7.085535 8.241589 3.658946 4.495533 6.698021 45 H 7.966160 6.713291 7.401878 9.220408 11.195450 46 H 5.504463 4.984635 4.192117 5.839711 9.393580 47 H 9.695160 8.521321 8.735848 10.632248 13.276069 48 H 7.813692 7.251134 6.270374 7.896646 11.817917 41 42 43 44 45 41 H 0.000000 42 H 6.003688 0.000000 43 H 10.426751 7.554463 0.000000 44 H 5.441002 4.163721 9.271376 0.000000 45 H 11.588567 9.308032 2.291560 10.231706 0.000000 46 H 8.329004 7.866853 4.771082 7.348473 4.296628 47 H 13.103844 11.201888 4.726094 11.404326 2.462558 48 H 10.348267 10.060852 6.330369 8.927371 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864658 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3646829004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3103390022 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2825 2640. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 616. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3036 1981. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 3 cycles NFock= 3 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 0.000000107 -0.000000278 -0.000000456 2 9 0.000000251 -0.000000275 0.000000235 3 9 -0.000000364 0.000000897 0.000000856 4 8 0.000000005 0.000000385 0.000000195 5 7 0.000000165 -0.000000177 0.000000960 6 7 -0.000000127 0.000000069 -0.000000393 7 7 -0.000000025 -0.000000124 0.000000562 8 7 0.000000074 -0.000000591 0.000001119 9 7 -0.000000222 -0.000000132 -0.000001070 10 6 -0.000000080 0.000000163 0.000000231 11 6 0.000000070 -0.000000029 -0.000000326 12 6 0.000000358 -0.000000391 0.000000367 13 6 -0.000000204 0.000000349 0.000000492 14 6 -0.000000371 0.000000259 -0.000000609 15 6 0.000000220 -0.000000742 -0.000000624 16 6 0.000000097 0.000000154 0.000000548 17 6 -0.000000344 0.000000754 0.000000409 18 6 0.000000098 -0.000000304 -0.000000718 19 6 -0.000000134 0.000000314 0.000000482 20 6 -0.000000412 0.000000932 0.000000658 21 6 0.000000555 0.000000305 0.000001515 22 6 0.000000394 -0.000001318 -0.000000839 23 6 -0.000000093 0.000000710 0.000000831 24 6 -0.000000000 -0.000000392 -0.000000809 25 6 0.000000569 0.000000934 0.000002196 26 6 0.000000171 -0.000000740 -0.000001030 27 6 -0.000000130 -0.000000038 -0.000000631 28 6 0.000000050 -0.000000642 -0.000001120 29 6 -0.000000200 -0.000000003 -0.000000690 30 6 -0.000000024 -0.000000257 -0.000000943 31 6 -0.000000136 -0.000000192 -0.000001056 32 1 -0.000000007 -0.000000179 -0.000000262 33 1 0.000000323 -0.000000284 0.000000375 34 1 0.000000319 -0.000000512 0.000000396 35 1 -0.000000408 0.000000478 -0.000000568 36 1 -0.000000398 0.000000484 -0.000000480 37 1 -0.000000330 0.000000186 -0.000000943 38 1 -0.000000094 0.000000502 0.000000594 39 1 -0.000000393 0.000000900 0.000000469 40 1 0.000000111 0.000000140 0.000000655 41 1 -0.000000508 0.000001260 0.000000772 42 1 0.000000508 -0.000000385 0.000001170 43 1 0.000000509 -0.000001201 -0.000000824 44 1 0.000000111 0.000000473 0.000001740 45 1 0.000000294 -0.000001068 -0.000001087 46 1 -0.000000205 0.000000180 -0.000000489 47 1 0.000000193 -0.000000903 -0.000001230 48 1 -0.000000344 0.000000331 -0.000000628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002196 RMS 0.000000611 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 0.000000082 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= 1.55D-11 DEPred=-1.79D-11 R=-8.65D-01 Trust test=-8.65D-01 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-1.78536908D-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= 2.19664419D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002086 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 -0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59496 0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 -0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 -0.00000 0.00000 -0.00000 -0.00000 1.86151 A3 2.09060 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A4 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 -0.00000 0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 -0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 -0.00000 0.00000 -0.00000 -0.00000 1.90030 A11 1.93689 0.00000 0.00000 0.00000 0.00000 1.93689 A12 1.92264 -0.00000 0.00000 -0.00000 -0.00000 1.92264 A13 1.90726 0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 -0.00000 0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.94453 -0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 0.00000 0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 -0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88471 0.00000 0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 -0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 0.00000 0.00000 -0.00000 -0.00000 1.90272 A23 1.88349 0.00000 0.00000 0.00000 0.00000 1.88349 A24 1.89623 0.00000 0.00000 0.00000 0.00000 1.89623 A25 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90749 -0.00000 0.00000 0.00000 0.00000 1.90749 A27 2.14424 -0.00000 0.00000 -0.00000 -0.00000 2.14424 A28 2.10457 0.00000 0.00000 0.00000 0.00000 2.10457 A29 2.03435 -0.00000 0.00000 0.00000 0.00000 2.03435 A30 1.91942 -0.00000 0.00000 -0.00000 -0.00000 1.91942 A31 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A32 1.92369 0.00000 0.00000 0.00000 0.00000 1.92369 A33 1.89949 -0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89485 -0.00000 0.00000 -0.00000 -0.00000 1.89485 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A38 2.17768 0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04553 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2.11025 A59 2.25088 -0.00000 0.00000 -0.00000 -0.00000 2.25087 A60 2.06926 -0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08615 -0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A63 2.12607 -0.00000 0.00000 -0.00000 -0.00000 2.12607 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.07631 0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 0.00000 0.00000 0.00000 0.00000 2.00532 A67 2.12209 -0.00000 0.00000 0.00000 0.00000 2.12209 A68 2.15574 -0.00000 0.00000 -0.00000 -0.00000 2.15574 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 -0.00000 0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 -0.00000 0.00000 -0.00000 -0.00000 2.10427 A75 2.09013 0.00000 0.00000 0.00000 0.00000 2.09013 A76 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A77 2.08999 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.962258D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748931 -1.664381 2.622773 2 9 0 -3.555849 -0.969130 1.768339 3 9 0 -6.961815 -0.892986 -1.449276 4 8 0 -0.770953 0.251584 -1.224669 5 7 0 -2.109158 1.983783 0.749131 6 7 0 1.548942 -1.080074 0.259552 7 7 0 -1.832913 2.689712 -0.368510 8 7 0 -3.694805 3.487537 0.625632 9 7 0 8.590528 0.980008 -1.725798 10 6 0 -1.492860 -0.226088 -0.115080 11 6 0 -0.877929 -1.596631 0.293745 12 6 0 -1.355126 0.789130 1.047521 13 6 0 -2.971502 -0.419452 -0.464913 14 6 0 -0.803469 -2.546290 -0.903088 15 6 0 0.481906 -1.425985 0.908981 16 6 0 -3.932426 -0.776908 0.480848 17 6 0 -3.422351 -0.231632 -1.772448 18 6 0 2.645809 -0.977206 1.082637 19 6 0 -5.275402 -0.941795 0.182414 20 6 0 -4.759815 -0.387376 -2.124191 21 6 0 -3.227277 2.461616 1.316797 22 6 0 2.399119 -1.256204 2.404363 23 6 0 -5.667106 -0.739846 -1.134723 24 6 0 3.931032 -0.573821 0.499594 25 6 0 -2.812034 3.580255 -0.395629 26 6 0 5.129832 -0.655502 1.223745 27 6 0 3.964118 -0.089693 -0.816928 28 6 0 6.329470 -0.255701 0.656721 29 6 0 5.158981 0.311329 -1.394545 30 6 0 6.349579 0.232053 -0.658451 31 6 0 7.584879 0.644231 -1.247506 32 1 0 -1.542633 -2.019848 1.054490 33 1 0 -0.300448 1.052194 1.158481 34 1 0 -1.726034 0.385131 1.988274 35 1 0 -0.126065 -2.143109 -1.657132 36 1 0 -1.792348 -2.676714 -1.350643 37 1 0 -0.432894 -3.524763 -0.586501 38 1 0 -0.969623 1.204754 -1.298571 39 1 0 -2.689638 0.037785 -2.525144 40 1 0 -5.988796 -1.215296 0.951101 41 1 0 -5.101283 -0.239689 -3.142952 42 1 0 -3.649753 2.040216 2.217949 43 1 0 3.081134 -1.233104 3.242843 44 1 0 -2.880747 4.322620 -1.178495 45 1 0 5.131371 -1.047084 2.236256 46 1 0 3.035135 -0.032044 -1.374353 47 1 0 7.254509 -0.322926 1.220345 48 1 0 5.179371 0.688161 -2.412210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443485 0.000000 3 F 8.753984 4.686091 0.000000 4 O 4.558923 4.266601 6.299782 0.000000 5 N 4.998830 3.442586 6.054509 2.947404 0.000000 6 N 2.562470 5.324250 8.682631 3.059108 4.796728 7 N 5.879780 4.574031 6.348970 2.793785 1.350469 8 N 7.090671 4.602931 5.845305 4.737501 2.188791 9 N 9.348450 12.788378 15.667162 9.403142 11.027970 10 C 3.819706 2.890554 5.668712 1.407305 2.451573 11 C 2.841766 3.120807 6.367645 2.394353 3.813485 12 C 3.595580 2.907618 6.363841 2.406878 1.443882 13 C 4.992522 2.372978 4.137125 2.422794 2.827204 14 C 3.952140 4.147234 6.399763 2.816482 4.995619 15 C 1.750776 4.153393 7.826522 2.989374 4.285520 16 C 5.224036 1.355136 3.593891 3.736508 3.319292 17 C 6.226582 3.619240 3.615195 2.750176 3.604289 18 C 2.538183 6.239456 9.936001 4.302075 5.611452 19 C 6.539883 2.339395 2.347080 4.867658 4.348020 20 C 7.383136 4.115795 2.357955 4.138651 4.572129 21 C 5.877045 3.475899 5.731605 4.168551 1.341924 22 C 1.713894 5.995714 10.129637 5.049025 5.793261 23 C 7.492601 3.596909 1.341144 4.996332 4.860665 24 C 3.977811 7.603905 11.070415 5.075731 6.564107 25 C 7.021212 5.092438 6.191989 3.991662 2.086440 26 C 4.708228 8.708386 12.385853 6.452658 7.719718 27 C 4.964737 8.000433 10.973658 4.764832 6.605795 28 C 6.082118 9.973174 13.472179 7.362946 8.731224 29 C 6.284172 9.359042 12.180602 5.932668 7.760045 30 C 6.762408 10.268869 13.382240 7.143037 8.752147 31 C 8.187731 11.653930 14.629083 8.365084 9.987758 32 H 2.799489 2.380468 6.075047 3.308997 4.055028 33 H 3.259620 3.880117 7.413361 2.557685 2.075297 34 H 3.275445 2.287054 6.392475 3.354552 2.058628 35 H 4.394586 4.987534 6.952230 2.517432 5.172427 36 H 4.823998 3.969110 5.469443 3.103876 5.121490 37 H 3.893221 4.672192 7.092069 3.844781 5.910825 38 H 5.153863 4.562924 6.350558 0.976455 2.469516 39 H 6.420450 4.494241 4.502813 2.327723 3.852888 40 H 6.956517 2.578315 2.610069 5.840513 5.032543 41 H 8.336567 5.200119 2.599406 4.761609 5.389337 42 H 5.765096 3.044197 5.746475 4.830974 2.129330 43 H 2.451461 6.803924 11.090198 6.082889 6.595915 44 H 7.966704 6.094441 6.628046 4.585487 3.127499 45 H 4.442548 8.700161 12.643260 6.964336 7.988927 46 H 4.885517 7.361774 10.034233 3.819576 5.919163 47 H 6.788878 10.843510 14.476039 8.409293 9.655113 48 H 7.107342 9.824850 12.281517 6.083355 8.049557 6 7 8 9 10 6 N 0.000000 7 N 5.103204 0.000000 8 N 6.963761 2.256432 0.000000 9 N 7.600624 10.649575 12.757207 0.000000 10 C 3.181541 2.946481 4.380437 10.282208 0.000000 11 C 2.481472 4.441093 5.821830 10.018449 1.556813 12 C 3.542377 2.417774 3.596316 10.326847 1.549606 13 C 4.625547 3.312489 4.120319 11.714472 1.531716 14 C 3.005887 5.362951 6.863227 10.067711 2.545497 15 C 1.296140 4.891761 6.455068 8.858929 2.527481 16 C 5.494204 4.140872 4.273514 12.836683 2.570995 17 C 5.437153 3.609932 4.433649 12.073919 2.543586 18 C 1.375197 5.967500 7.768279 6.859861 4.373475 19 C 6.826181 5.034093 4.723740 14.127938 3.861135 20 C 6.779564 4.595394 4.869366 13.426099 3.838689 21 C 6.039338 2.199214 1.322424 12.292806 3.504601 22 C 2.313879 6.416320 7.924826 7.771256 4.749341 23 C 7.357385 5.200961 4.985940 14.373149 4.327580 24 C 2.447093 6.680367 8.640828 5.392370 5.469676 25 C 6.416077 1.323813 1.353091 11.770687 4.038214 26 C 3.732653 7.887049 9.767124 4.832299 6.770295 27 C 2.823604 6.444512 8.575352 4.834664 5.503618 28 C 4.867318 8.737908 10.700415 3.509382 7.860369 29 C 4.207662 7.456275 9.620756 3.511749 6.795060 30 C 5.060684 8.548528 10.636574 2.592396 7.874580 31 C 6.455771 9.677367 11.782373 1.163117 9.189407 32 H 3.327603 4.928402 5.928495 10.927493 2.141949 33 H 2.962243 2.713229 4.211470 9.347392 2.162824 34 H 3.982559 3.298021 3.918900 10.980877 2.202738 35 H 2.758508 5.284888 7.046354 9.259458 2.814432 36 H 4.038095 5.455709 6.747074 11.014376 2.760775 37 H 3.258832 6.373952 7.828262 10.149537 3.496716 38 H 3.740502 1.953301 4.042311 9.572331 1.929180 39 H 5.193236 3.523886 4.778969 11.347638 2.703759 40 H 7.570603 5.853360 5.242611 14.984721 4.725327 41 H 7.517232 5.192415 5.483852 13.818889 4.710511 42 H 6.371653 3.226844 2.152265 12.903553 3.902735 43 H 3.357239 7.251083 8.663001 7.742007 5.762912 44 H 7.132967 2.102480 2.148238 11.960884 4.873174 45 H 4.091729 8.321640 10.052774 5.636732 7.076952 46 H 2.444746 5.667236 7.853628 5.657752 4.703846 47 H 5.835228 9.704725 11.608652 3.487455 8.849249 48 H 4.842001 7.573311 9.788564 3.491752 7.115569 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518801 2.522062 0.000000 14 C 1.529643 3.903105 3.068518 0.000000 15 C 1.502261 2.881079 3.850548 2.488145 0.000000 16 C 3.168108 3.068561 1.394853 3.851800 4.482291 17 C 3.550557 3.642471 1.395775 3.601662 4.884646 18 C 3.663709 4.373632 5.853219 4.278159 2.216762 19 C 4.447356 4.371850 2.449456 4.873490 5.823138 20 C 4.730513 4.799566 2.439733 4.669548 6.144468 21 C 4.799525 2.524810 3.397127 5.990147 5.388673 22 C 3.912754 4.485395 6.146256 4.781226 2.437355 23 C 5.070584 5.068839 2.795994 5.193444 6.515970 24 C 4.920836 5.486468 6.971304 5.317298 3.576346 25 C 5.569214 3.463472 4.003484 6.467333 6.133065 26 C 6.151732 6.646254 8.278821 6.580467 4.721857 27 C 5.191327 5.704635 6.952372 5.363970 4.109774 28 C 7.340058 7.765141 9.369789 7.652360 5.968853 29 C 6.552474 6.973204 8.216021 6.630107 5.495409 30 C 7.515826 7.910952 9.345826 7.677573 6.295675 31 C 8.889097 9.231026 10.638658 8.981226 7.706391 32 H 1.095297 2.815238 2.628976 2.157688 2.114854 33 H 2.845615 1.092639 3.454805 4.177581 2.610689 34 H 2.741913 1.088946 2.866474 4.219518 3.052870 35 H 2.160986 4.174179 3.533962 1.090877 2.732917 36 H 2.169506 4.237267 2.696322 1.093251 3.441288 37 H 2.165775 4.704276 4.012763 1.093144 2.734629 38 H 3.223606 2.413608 2.709345 3.775492 3.728406 39 H 3.728235 3.887078 2.129099 3.586940 4.898421 40 H 5.167059 5.049546 3.426737 5.665437 6.474268 41 H 5.611497 5.714213 3.426394 5.367365 6.999819 42 H 4.961071 2.863639 3.702397 6.235242 5.549644 43 H 4.950102 5.346894 7.144500 5.831238 3.498585 44 H 6.419992 4.446146 4.796320 7.181424 6.979359 45 H 6.339324 6.845394 8.564273 6.879347 4.850025 46 H 4.532390 5.080767 6.087434 4.612852 3.698063 47 H 8.283566 8.682877 10.364396 8.624577 6.868904 48 H 7.016648 7.394565 8.453135 6.966598 6.129119 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608740 6.747588 0.000000 19 C 1.385581 2.785609 7.972279 0.000000 20 C 2.760894 1.391686 8.091657 2.427681 0.000000 21 C 3.418199 4.103057 6.809807 4.130962 4.722905 22 C 6.634614 7.237749 1.373191 7.995886 8.515457 23 C 2.370772 2.388284 8.606833 1.388908 1.387969 24 C 7.866103 7.703993 1.467808 9.219243 9.080190 25 C 4.583487 4.098609 7.262490 5.181819 4.745932 26 C 9.093467 9.071751 2.508740 10.461129 10.444409 27 C 8.031930 7.449368 2.476685 9.332390 8.826357 28 C 10.276629 10.049848 3.777742 11.634808 11.433419 29 C 9.346392 8.606792 3.756700 10.627016 9.970110 30 C 10.394019 9.846147 4.267507 11.714315 11.222778 31 C 11.732654 11.054493 5.696757 13.036372 12.418707 32 H 2.754102 3.837008 4.316357 3.981994 4.808247 33 H 4.122628 4.470439 3.578358 5.447831 5.721385 34 H 2.913903 4.171440 4.667885 4.197604 5.168459 35 H 4.574478 3.812158 4.068040 5.598461 4.977187 36 H 3.397582 2.968713 5.339140 4.182329 3.826919 37 H 4.575660 4.603046 4.330644 5.541916 5.561469 38 H 3.983907 2.881604 4.847932 5.033957 4.193100 39 H 3.353242 1.084438 6.520221 3.869965 2.151084 40 H 2.154525 3.869361 8.638888 1.083796 3.413688 41 H 3.845355 2.167294 8.855336 3.403135 1.084567 42 H 3.321688 4.597421 7.073038 3.959613 5.097021 43 H 7.551606 8.273536 2.218441 8.904088 9.539434 44 H 5.464854 4.624644 7.983964 5.941424 5.158421 45 H 9.236172 9.481604 2.741120 10.608029 10.829786 46 H 7.248690 6.472823 2.661148 8.503893 7.838990 47 H 11.220538 11.088755 4.656948 12.588049 12.471330 48 H 9.671662 8.674383 4.626699 10.894545 10.001358 21 22 23 24 25 21 C 0.000000 22 C 6.830909 0.000000 23 C 4.712969 8.823591 0.000000 24 C 7.818126 2.537823 9.737701 0.000000 25 C 2.087147 7.641165 5.230771 7.970365 0.000000 26 C 8.919997 3.035044 11.051848 1.402920 9.145340 27 C 7.923265 3.766521 9.658373 1.403105 7.717659 28 C 9.957456 4.416210 12.139255 2.424540 9.969408 29 C 9.072180 4.950323 10.880103 2.424688 8.672992 30 C 10.029394 5.215541 12.065329 2.799977 9.757802 31 C 11.259719 6.621171 13.324545 4.229256 10.837054 32 H 4.794826 4.235885 4.841729 5.688578 5.922446 33 H 3.252363 3.764118 6.105015 4.580773 3.887726 34 H 2.648849 4.459148 5.152741 5.927744 4.131731 35 H 6.298037 4.864041 5.739791 4.855324 6.446915 36 H 5.964621 5.803992 4.337261 6.372019 6.411043 37 H 6.875162 4.702332 5.954266 5.378802 7.495199 38 H 3.676528 5.578212 5.086715 5.514811 3.138915 39 H 4.574334 7.202076 3.376877 7.304545 4.135083 40 H 4.612960 8.512977 2.163377 9.950796 5.907859 41 H 5.540606 9.384138 2.145529 9.744871 5.232630 42 H 1.080805 6.891298 4.799883 8.200868 3.147107 43 H 7.560203 1.081076 9.794799 2.946590 8.434236 44 H 3.132076 8.475679 5.778778 8.555200 1.081067 45 H 9.111716 2.745394 11.316581 2.163512 9.562257 46 H 7.257991 4.022658 8.734266 2.146587 6.942333 47 H 10.845775 5.084065 13.141092 3.409975 10.917027 48 H 9.366022 5.891496 11.014410 3.410213 8.734607 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812626 6.127970 8.077156 7.506250 8.384047 33 H 5.692840 4.836597 6.776294 6.072248 6.942387 34 H 6.976411 6.361796 8.189923 7.671528 8.499654 35 H 6.175506 4.653177 7.112675 5.833089 6.969413 36 H 7.656980 6.333596 8.709463 7.566459 8.673583 37 H 6.515640 5.584489 7.613274 6.829173 7.753759 38 H 6.857548 5.123414 7.696288 6.194127 7.411250 39 H 8.699363 6.870715 9.568422 7.934349 9.231995 40 H 11.136049 10.171205 12.359092 11.493719 12.526811 41 H 11.131786 9.360256 12.045742 10.422743 11.726788 42 H 9.237773 8.468650 10.358260 9.676413 10.560766 43 H 2.933861 4.309151 4.265563 5.311128 5.296179 44 H 9.732513 8.151774 10.447829 8.987456 10.109506 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254308 3.315310 0.000000 34 H 9.860553 2.586409 1.779276 0.000000 35 H 8.209489 3.061822 4.262399 4.716024 0.000000 36 H 9.948452 2.505693 4.735634 4.530746 1.776280 37 H 9.061022 2.487798 4.900106 4.856845 1.774644 38 H 8.572998 4.032777 2.551112 3.470920 3.471072 39 H 10.371395 4.285236 4.506256 4.628188 3.475867 40 H 13.875748 4.519553 6.127138 4.669929 6.483466 41 H 12.857401 5.783725 6.574139 6.173507 5.530233 42 H 11.839557 4.719927 3.649178 2.548088 6.703197 43 H 6.631088 5.175624 4.582821 5.225083 5.926549 44 H 11.093450 6.855922 4.776514 5.183204 7.044361 45 H 4.584413 6.847275 5.922265 7.009760 6.633277 46 H 4.601479 5.550370 4.326307 5.843802 3.811790 47 H 2.671109 8.960846 7.679334 9.041085 8.128087 48 H 2.673002 8.033471 6.550631 8.193943 6.060848 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968045 4.812842 0.000000 39 H 3.090806 4.641441 2.413452 0.000000 40 H 5.004393 6.210145 6.009140 4.953679 0.000000 41 H 4.483360 6.254679 4.749608 2.504938 4.301250 42 H 6.199535 7.012996 4.499668 5.237222 4.204092 43 H 6.850909 5.680138 6.555625 8.257520 9.355001 44 H 7.085544 8.241593 3.658948 4.495531 6.698034 45 H 7.966142 6.713262 7.401885 9.220414 11.195447 46 H 5.504492 4.984679 4.192075 5.839710 9.393570 47 H 9.695149 8.521304 8.735851 10.632255 13.276067 48 H 7.813717 7.251169 6.270341 7.896647 11.817908 41 42 43 44 45 41 H 0.000000 42 H 6.003680 0.000000 43 H 10.426754 7.554460 0.000000 44 H 5.441006 4.163721 9.271371 0.000000 45 H 11.588571 9.308055 2.291569 10.231728 0.000000 46 H 8.329007 7.866805 4.771075 7.348409 4.296628 47 H 13.103851 11.201901 4.726096 11.404339 2.462559 48 H 10.348272 10.060808 6.330362 8.927309 4.962018 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864661 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3654221017 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3110781676 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 566. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3488 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 566. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 809 242. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000634 -0.000001680 -0.000000757 2 9 0.000000183 -0.000000263 0.000000433 3 9 -0.000000195 0.000000906 0.000000918 4 8 -0.000000436 0.000000368 0.000000222 5 7 0.000000352 0.000000025 0.000000885 6 7 0.000000075 -0.000000647 -0.000000766 7 7 0.000000433 0.000000768 0.000001808 8 7 0.000000881 0.000000942 0.000002324 9 7 -0.000000175 -0.000000125 -0.000001112 10 6 0.000000062 0.000000083 0.000000144 11 6 -0.000000178 -0.000000055 -0.000000298 12 6 0.000000101 -0.000000026 0.000000557 13 6 0.000000065 0.000000333 0.000000197 14 6 -0.000000246 0.000000363 -0.000000546 15 6 -0.000000130 0.000000398 -0.000000281 16 6 -0.000000036 0.000000098 0.000000286 17 6 -0.000000227 0.000000725 0.000000605 18 6 0.000000131 -0.000000808 -0.000000658 19 6 0.000000067 0.000000308 0.000000692 20 6 -0.000000289 0.000000941 0.000000706 21 6 0.000000123 -0.000000733 0.000000897 22 6 0.000000167 -0.000000223 -0.000000551 23 6 -0.000000374 0.000000728 0.000000615 24 6 0.000000105 -0.000000525 -0.000000763 25 6 -0.000000414 -0.000000588 0.000000545 26 6 0.000000204 -0.000000708 -0.000000946 27 6 -0.000000132 -0.000000072 -0.000000726 28 6 0.000000138 -0.000000649 -0.000001112 29 6 -0.000000114 0.000000052 -0.000000727 30 6 -0.000000057 -0.000000273 -0.000000976 31 6 -0.000000243 -0.000000216 -0.000000949 32 1 0.000000095 -0.000000259 -0.000000376 33 1 0.000000242 -0.000000359 0.000000366 34 1 0.000000391 -0.000000404 0.000000421 35 1 -0.000000415 0.000000475 -0.000000587 36 1 -0.000000396 0.000000531 -0.000000444 37 1 -0.000000340 0.000000192 -0.000000921 38 1 -0.000000152 0.000000358 0.000000426 39 1 -0.000000375 0.000000925 0.000000466 40 1 0.000000046 0.000000139 0.000000620 41 1 -0.000000516 0.000001254 0.000000773 42 1 0.000000532 -0.000000397 0.000001190 43 1 0.000000380 -0.000001111 -0.000000841 44 1 0.000000149 0.000000597 0.000001736 45 1 0.000000295 -0.000000972 -0.000001142 46 1 -0.000000239 0.000000153 -0.000000477 47 1 0.000000158 -0.000000865 -0.000001263 48 1 -0.000000334 0.000000295 -0.000000613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002324 RMS 0.000000632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000681 RMS 0.000000118 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= -3.18D-12 DEPred=-2.96D-11 R= 1.07D-01 Trust test= 1.07D-01 RLast= 7.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-3.84969065D-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= 2.19664430D-03 Quartic linear search produced a step of -0.42579. Iteration 1 RMS(Cart)= 0.00001161 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 -0.00000 0.00000 0.00000 3.30849 R2 3.23879 -0.00000 -0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 -0.00000 -0.00000 0.00000 0.00000 2.53439 R5 2.65942 -0.00000 -0.00000 0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 -0.00000 0.00000 0.00000 1.84523 R7 2.55202 -0.00000 -0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 0.00000 -0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 0.00000 -0.00000 0.00000 2.59875 R12 2.50164 -0.00000 -0.00000 0.00000 0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 0.00000 0.00000 -0.00000 0.00000 2.92833 R18 2.89452 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 -0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 -0.00000 0.00000 2.83886 R21 2.06981 -0.00000 -0.00000 0.00000 -0.00000 2.06981 R22 2.06479 -0.00000 -0.00000 0.00000 -0.00000 2.06479 R23 2.05781 -0.00000 -0.00000 0.00000 -0.00000 2.05781 R24 2.63589 0.00000 0.00000 -0.00000 0.00000 2.63589 R25 2.63763 -0.00000 -0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 0.00000 -0.00000 0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 -0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 -0.00000 0.00000 0.00000 2.61837 R30 2.62991 -0.00000 -0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59495 0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 0.00000 0.00000 -0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 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1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09059 0.00000 0.00000 0.00000 0.00000 2.09060 A4 1.91176 -0.00000 -0.00000 0.00000 0.00000 1.91176 A5 2.26832 -0.00000 -0.00000 0.00000 0.00000 2.26832 A6 1.95702 -0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 0.00000 0.00000 -0.00000 0.00000 1.78985 A8 1.78952 -0.00000 -0.00000 0.00000 -0.00000 1.78952 A9 1.87889 -0.00000 -0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 -0.00000 -0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 -0.00000 -0.00000 0.00000 0.00000 1.90726 A14 1.91757 0.00000 0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 -0.00000 -0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 -0.00000 0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 -0.00000 -0.00000 0.00000 -0.00000 1.92505 A19 1.91038 0.00000 -0.00000 0.00000 -0.00000 1.91038 A20 1.88470 -0.00000 0.00000 -0.00000 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-0.00000 -0.00189 D118 -3.14053 -0.00000 -0.00000 0.00000 -0.00000 -3.14053 D119 3.13304 0.00000 0.00000 -0.00000 -0.00000 3.13304 D120 -0.00560 0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 -0.00000 0.00000 0.00000 0.00337 D122 -3.14118 0.00000 -0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 0.00000 -0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000001 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=-2.488997D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664379 2.622777 2 9 0 -3.555854 -0.969132 1.768339 3 9 0 -6.961812 -0.892991 -1.449284 4 8 0 -0.770954 0.251581 -1.224667 5 7 0 -2.109161 1.983784 0.749129 6 7 0 1.548944 -1.080080 0.259553 7 7 0 -1.832914 2.689711 -0.368513 8 7 0 -3.694799 3.487548 0.625634 9 7 0 8.590527 0.980010 -1.725801 10 6 0 -1.492861 -0.226089 -0.115077 11 6 0 -0.877929 -1.596632 0.293751 12 6 0 -1.355131 0.789132 1.047522 13 6 0 -2.971501 -0.419456 -0.464913 14 6 0 -0.803469 -2.546292 -0.903082 15 6 0 0.481907 -1.425985 0.908985 16 6 0 -3.932428 -0.776911 0.480847 17 6 0 -3.422348 -0.231636 -1.772448 18 6 0 2.645810 -0.977206 1.082638 19 6 0 -5.275403 -0.941799 0.182410 20 6 0 -4.759811 -0.387381 -2.124194 21 6 0 -3.227277 2.461624 1.316797 22 6 0 2.399119 -1.256190 2.404366 23 6 0 -5.667104 -0.739851 -1.134729 24 6 0 3.931033 -0.573822 0.499593 25 6 0 -2.812034 3.580255 -0.395634 26 6 0 5.129836 -0.655523 1.223736 27 6 0 3.964115 -0.089676 -0.816922 28 6 0 6.329474 -0.255721 0.656712 29 6 0 5.158977 0.311347 -1.394540 30 6 0 6.349579 0.232053 -0.658453 31 6 0 7.584878 0.644232 -1.247508 32 1 0 -1.542632 -2.019848 1.054496 33 1 0 -0.300453 1.052195 1.158486 34 1 0 -1.726042 0.385134 1.988275 35 1 0 -0.126066 -2.143111 -1.657127 36 1 0 -1.792349 -2.676718 -1.350635 37 1 0 -0.432892 -3.524764 -0.586494 38 1 0 -0.969626 1.204750 -1.298572 39 1 0 -2.689633 0.037781 -2.525143 40 1 0 -5.988799 -1.215299 0.951095 41 1 0 -5.101277 -0.239695 -3.142956 42 1 0 -3.649752 2.040228 2.217951 43 1 0 3.081134 -1.233079 3.242846 44 1 0 -2.880745 4.322620 -1.178500 45 1 0 5.131377 -1.047122 2.236241 46 1 0 3.035129 -0.032012 -1.374342 47 1 0 7.254515 -0.322962 1.220329 48 1 0 5.179364 0.688194 -2.412199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443493 0.000000 3 F 8.753989 4.686091 0.000000 4 O 4.558924 4.266602 6.299779 0.000000 5 N 4.998835 3.442590 6.054509 2.947405 0.000000 6 N 2.562470 5.324256 8.682632 3.059110 4.796737 7 N 5.879783 4.574034 6.348970 2.793785 1.350469 8 N 7.090677 4.602943 5.845322 4.737506 2.188791 9 N 9.348449 12.788383 15.667158 9.403142 11.027972 10 C 3.819708 2.890555 5.668712 1.407305 2.451574 11 C 2.841767 3.120809 6.367646 2.394353 3.813487 12 C 3.595584 2.907620 6.363840 2.406879 1.443882 13 C 4.992524 2.372978 4.137125 2.422793 2.827205 14 C 3.952140 4.147234 6.399760 2.816481 4.995620 15 C 1.750777 4.153398 7.826524 2.989374 4.285523 16 C 5.224042 1.355136 3.593891 3.736507 3.319294 17 C 6.226584 3.619240 3.615195 2.750173 3.604289 18 C 2.538183 6.239462 9.936001 4.302075 5.611456 19 C 6.539889 2.339395 2.347080 4.867657 4.348022 20 C 7.383139 4.115795 2.357955 4.138648 4.572128 21 C 5.877051 3.475908 5.731615 4.168555 1.341924 22 C 1.713894 5.995719 10.129639 5.049022 5.793258 23 C 7.492606 3.596909 1.341144 4.996330 4.860665 24 C 3.977811 7.603911 11.070414 5.075731 6.564112 25 C 7.021217 5.092443 6.191993 3.991663 2.086440 26 C 4.708228 8.708395 12.385854 6.452661 7.719732 27 C 4.964737 8.000435 10.973654 4.764829 6.605788 28 C 6.082118 9.973183 13.472179 7.362949 8.731236 29 C 6.284172 9.359045 12.180598 5.932665 7.760039 30 C 6.762407 10.268874 13.382237 7.143037 8.752150 31 C 8.187730 11.653935 14.629080 8.365084 9.987760 32 H 2.799489 2.380471 6.075050 3.308997 4.055031 33 H 3.259622 3.880119 7.413361 2.557688 2.075297 34 H 3.275454 2.287055 6.392473 3.354552 2.058627 35 H 4.394587 4.987534 6.952224 2.517430 5.172427 36 H 4.823998 3.969106 5.469439 3.103877 5.121490 37 H 3.893221 4.672193 7.092068 3.844780 5.910826 38 H 5.153865 4.562925 6.350554 0.976455 2.469517 39 H 6.420449 4.494241 4.502813 2.327719 3.852886 40 H 6.956524 2.578315 2.610069 5.840512 5.032546 41 H 8.336568 5.200119 2.599406 4.761605 5.389336 42 H 5.765104 3.044210 5.746489 4.830978 2.129330 43 H 2.451461 6.803929 11.090199 6.082883 6.595908 44 H 7.966708 6.094446 6.628049 4.585489 3.127499 45 H 4.442548 8.700173 12.643263 6.964340 7.988948 46 H 4.885516 7.361773 10.034228 3.819568 5.919146 47 H 6.788877 10.843521 14.476040 8.409297 9.655131 48 H 7.107341 9.824849 12.281511 6.083350 8.049543 6 7 8 9 10 6 N 0.000000 7 N 5.103210 0.000000 8 N 6.963769 2.256432 0.000000 9 N 7.600625 10.649575 12.757203 0.000000 10 C 3.181545 2.946482 4.380443 10.282209 0.000000 11 C 2.481472 4.441095 5.821837 10.018449 1.556814 12 C 3.542386 2.417775 3.596316 10.326851 1.549606 13 C 4.625548 3.312490 4.120332 11.714471 1.531715 14 C 3.005884 5.362951 6.863234 10.067712 2.545497 15 C 1.296140 4.891763 6.455073 8.858929 2.527481 16 C 5.494208 4.140874 4.273528 12.836684 2.570995 17 C 5.437152 3.609931 4.433662 12.073915 2.543586 18 C 1.375197 5.967502 7.768282 6.859861 4.373476 19 C 6.826184 5.034095 4.723757 14.127938 3.861135 20 C 6.779563 4.595393 4.869382 13.426094 3.838689 21 C 6.039347 2.199213 1.322424 12.292805 3.504606 22 C 2.313880 6.416316 7.924821 7.771255 4.749339 23 C 7.357386 5.200961 4.985957 14.373146 4.327580 24 C 2.447094 6.680370 8.640829 5.392370 5.469677 25 C 6.416084 1.323813 1.353091 11.770685 4.038216 26 C 3.732651 7.887061 9.767136 4.832299 6.770299 27 C 2.823606 6.444502 8.575340 4.834664 5.503616 28 C 4.867317 8.737919 10.700424 3.509382 7.860373 29 C 4.207664 7.456266 9.620744 3.511748 6.795059 30 C 5.060684 8.548529 10.636572 2.592396 7.874581 31 C 6.455772 9.677367 11.782369 1.163116 9.189408 32 H 3.327603 4.928404 5.928504 10.927493 2.141950 33 H 2.962254 2.713231 4.211468 9.347398 2.162825 34 H 3.982570 3.298021 3.918899 10.980884 2.202738 35 H 2.758506 5.284886 7.046359 9.259460 2.814431 36 H 4.038093 5.455710 6.747084 11.014377 2.760775 37 H 3.258826 6.373953 7.828270 10.149537 3.496716 38 H 3.740507 1.953301 4.042314 9.572333 1.929180 39 H 5.193233 3.523884 4.778980 11.347632 2.703758 40 H 7.570606 5.853362 5.242627 14.984722 4.725327 41 H 7.517230 5.192413 5.483867 13.818882 4.710510 42 H 6.371662 3.226844 2.152265 12.903552 3.902741 43 H 3.357239 7.251073 8.662990 7.742004 5.762908 44 H 7.132974 2.102480 2.148238 11.960880 4.873176 45 H 4.091725 8.321660 10.052794 5.636732 7.076958 46 H 2.444750 5.667214 7.853607 5.657752 4.703840 47 H 5.835227 9.704741 11.608666 3.487455 8.849254 48 H 4.842004 7.573293 9.788543 3.491752 7.115566 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522062 0.000000 14 C 1.529642 3.903106 3.068516 0.000000 15 C 1.502261 2.881083 3.850549 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851798 4.482293 17 C 3.550557 3.642470 1.395775 3.601660 4.884645 18 C 3.663709 4.373637 5.853220 4.278158 2.216762 19 C 4.447357 4.371851 2.449456 4.873488 5.823141 20 C 4.730513 4.799565 2.439733 4.669546 6.144468 21 C 4.799531 2.524811 3.397136 5.990152 5.388678 22 C 3.912754 4.485394 6.146255 4.781229 2.437355 23 C 5.070584 5.068839 2.795994 5.193442 6.515971 24 C 4.920836 5.486474 6.971304 5.317297 3.576346 25 C 5.569217 3.463472 4.003488 6.467335 6.133068 26 C 6.151731 6.646267 8.278824 6.580461 4.721856 27 C 5.191329 5.704632 6.952369 5.363976 4.109775 28 C 7.340057 7.765152 9.369791 7.652355 5.968852 29 C 6.552476 6.973202 8.216019 6.630113 5.495410 30 C 7.515826 7.910957 9.345826 7.677573 6.295675 31 C 8.889097 9.231030 10.638658 8.981227 7.706391 32 H 1.095297 2.815240 2.628978 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177582 2.610692 34 H 2.741916 1.088946 2.866472 4.219519 3.052876 35 H 2.160986 4.174180 3.533959 1.090877 2.732917 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704278 4.012762 1.093144 2.734628 38 H 3.223606 2.413609 2.709343 3.775491 3.728407 39 H 3.728235 3.887076 2.129099 3.586938 4.898419 40 H 5.167060 5.049547 3.426737 5.665435 6.474272 41 H 5.611497 5.714211 3.426394 5.367363 6.999818 42 H 4.961078 2.863639 3.702408 6.235249 5.549651 43 H 4.950102 5.346889 7.144498 5.831242 3.498585 44 H 6.419995 4.446146 4.796324 7.181426 6.979361 45 H 6.339321 6.845412 8.564277 6.879336 4.850023 46 H 4.532393 5.080756 6.087428 4.612865 3.698065 47 H 8.283564 8.682892 10.364399 8.624569 6.868902 48 H 7.016651 7.394558 8.453131 6.966608 6.129121 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747586 0.000000 19 C 1.385581 2.785609 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418210 4.103065 6.809810 4.130974 4.722914 22 C 6.634616 7.237746 1.373191 7.995888 8.515455 23 C 2.370772 2.388284 8.606834 1.388908 1.387969 24 C 7.866105 7.703991 1.467808 9.219245 9.080187 25 C 4.583492 4.098612 7.262493 5.181824 4.745935 26 C 9.093472 9.071749 2.508740 10.461133 10.444408 27 C 8.031929 7.449363 2.476685 9.332388 8.826351 28 C 10.276633 10.049847 3.777742 11.634811 11.433417 29 C 9.346391 8.606787 3.756700 10.627015 9.970105 30 C 10.394021 9.846144 4.267507 11.714316 11.222774 31 C 11.732655 11.054489 5.696757 13.036372 12.418702 32 H 2.754105 3.837010 4.316357 3.981998 4.808250 33 H 4.122629 4.470439 3.578363 5.447831 5.721385 34 H 2.913903 4.171438 4.667894 4.197603 5.168456 35 H 4.574475 3.812152 4.068039 5.598457 4.977181 36 H 3.397578 2.968711 5.339139 4.182325 3.826917 37 H 4.575660 4.603045 4.330642 5.541916 5.561468 38 H 3.983906 2.881598 4.847934 5.033955 4.193094 39 H 3.353242 1.084438 6.520217 3.869965 2.151084 40 H 2.154525 3.869361 8.638892 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321703 4.597430 7.073043 3.959628 5.097033 43 H 7.551608 8.273532 2.218440 8.904090 9.539431 44 H 5.464859 4.624647 7.983966 5.941429 5.158424 45 H 9.236178 9.481604 2.741119 10.608035 10.829786 46 H 7.248686 6.472816 2.661149 8.503889 7.838983 47 H 11.220544 11.088754 4.656948 12.588054 12.471329 48 H 9.671660 8.674377 4.626699 10.894541 10.001351 21 22 23 24 25 21 C 0.000000 22 C 6.830906 0.000000 23 C 4.712980 8.823591 0.000000 24 C 7.818129 2.537823 9.737701 0.000000 25 C 2.087147 7.641160 5.230775 7.970367 0.000000 26 C 8.920011 3.035045 11.051850 1.402920 9.145353 27 C 7.923257 3.766519 9.658370 1.403105 7.717647 28 C 9.957467 4.416211 12.139255 2.424540 9.969419 29 C 9.072171 4.950321 10.880099 2.424688 8.672981 30 C 10.029395 5.215540 12.065327 2.799977 9.757802 31 C 11.259719 6.621169 13.324543 4.229256 10.837053 32 H 4.794833 4.235886 4.841732 5.688578 5.922451 33 H 3.252360 3.764114 6.105015 4.580780 3.887727 34 H 2.648848 4.459152 5.152739 5.927754 4.131731 35 H 6.298040 4.864044 5.739786 4.855323 6.446915 36 H 5.964627 5.803994 4.337257 6.372018 6.411045 37 H 6.875168 4.702336 5.954265 5.378800 7.495201 38 H 3.676530 5.578210 5.086710 5.514814 3.138916 39 H 4.574339 7.202071 3.376877 7.304540 4.135084 40 H 4.612972 8.512981 2.163377 9.950800 5.907864 41 H 5.540614 9.384136 2.145529 9.744867 5.232632 42 H 1.080805 6.891296 4.799897 8.200872 3.147107 43 H 7.560194 1.081076 9.794800 2.946589 8.434225 44 H 3.132076 8.475673 5.778783 8.555201 1.081067 45 H 9.111738 2.745398 11.316583 2.163512 9.562279 46 H 7.257973 4.022655 8.734261 2.146587 6.942310 47 H 10.845791 5.084066 13.141094 3.409975 10.917045 48 H 9.366006 5.891493 11.014405 3.410213 8.734586 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791790 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812624 6.127971 8.077155 7.506252 8.384047 33 H 5.692855 4.836594 6.776308 6.072246 6.942393 34 H 6.976428 6.361797 8.189938 7.671530 8.499662 35 H 6.175500 4.653184 7.112671 5.833096 6.969414 36 H 7.656974 6.333602 8.709458 7.566465 8.673583 37 H 6.515629 5.584496 7.613264 6.829179 7.753758 38 H 6.857557 5.123409 7.696295 6.194123 7.411252 39 H 8.699359 6.870708 9.568418 7.934342 9.231989 40 H 11.136055 10.171205 12.359097 11.493719 12.526813 41 H 11.131783 9.360250 12.045738 10.422736 11.726782 42 H 9.237786 8.468643 10.358271 9.676406 10.560768 43 H 2.933864 4.309147 4.265564 5.311124 5.296176 44 H 9.732525 8.151761 10.447839 8.987442 10.109504 45 H 1.085596 3.406025 2.134634 3.876695 3.391099 46 H 3.395080 1.084923 3.876588 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254313 3.315309 0.000000 34 H 9.860560 2.586411 1.779276 0.000000 35 H 8.209490 3.061821 4.262402 4.716026 0.000000 36 H 9.948453 2.505692 4.735635 4.530746 1.776280 37 H 9.061021 2.487798 4.900107 4.856848 1.774644 38 H 8.573000 4.032778 2.551117 3.470922 3.471070 39 H 10.371389 4.285238 4.506255 4.628186 3.475861 40 H 13.875749 4.519556 6.127138 4.669928 6.483463 41 H 12.857394 5.783728 6.574139 6.173505 5.530226 42 H 11.839557 4.719936 3.649175 2.548087 6.703202 43 H 6.631085 5.175625 4.582812 5.225083 5.926553 44 H 11.093447 6.855926 4.776515 5.183204 7.044361 45 H 4.584414 6.847271 5.922286 7.009782 6.633266 46 H 4.601479 5.550373 4.326295 5.843796 3.811805 47 H 2.671109 8.960844 7.679351 9.041103 8.128080 48 H 2.673001 8.033474 6.550624 8.193939 6.060859 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968045 4.812841 0.000000 39 H 3.090807 4.641439 2.413445 0.000000 40 H 5.004388 6.210145 6.009138 4.953679 0.000000 41 H 4.483358 6.254678 4.749602 2.504938 4.301251 42 H 6.199543 7.013004 4.499670 5.237229 4.204108 43 H 6.850912 5.680145 6.555619 8.257513 9.355005 44 H 7.085547 8.241595 3.658949 4.495534 6.698039 45 H 7.966131 6.713244 7.401896 9.220411 11.195455 46 H 5.504504 4.984695 4.192062 5.839701 9.393567 47 H 9.695142 8.521290 8.735861 10.632252 13.276074 48 H 7.813727 7.251182 6.270333 7.896639 11.817906 41 42 43 44 45 41 H 0.000000 42 H 6.003691 0.000000 43 H 10.426751 7.554453 0.000000 44 H 5.441008 4.163721 9.271359 0.000000 45 H 11.588568 9.308076 2.291579 10.231749 0.000000 46 H 8.328999 7.866790 4.771069 7.348384 4.296628 47 H 13.103847 11.201917 4.726098 11.404355 2.462560 48 H 10.348264 10.060794 6.330356 8.927285 4.962018 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864655 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3647647453 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3104208639 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3178 636. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1638 844. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000283 -0.000000585 -0.000000610 2 9 0.000000268 -0.000000271 0.000000288 3 9 -0.000000192 0.000000908 0.000000923 4 8 -0.000000080 0.000000496 0.000000288 5 7 0.000000570 0.000000030 0.000000916 6 7 0.000000042 0.000000016 -0.000000641 7 7 -0.000000027 0.000000158 0.000001154 8 7 0.000000160 0.000000064 0.000001591 9 7 -0.000000133 -0.000000098 -0.000001123 10 6 0.000000024 0.000000096 0.000000113 11 6 -0.000000126 -0.000000068 -0.000000256 12 6 0.000000068 -0.000000208 0.000000538 13 6 -0.000000119 0.000000311 0.000000417 14 6 -0.000000294 0.000000309 -0.000000635 15 6 -0.000000025 -0.000000468 -0.000000351 16 6 -0.000000055 0.000000148 0.000000382 17 6 -0.000000296 0.000000707 0.000000525 18 6 0.000000116 -0.000000411 -0.000000673 19 6 0.000000116 0.000000303 0.000000700 20 6 -0.000000321 0.000000950 0.000000694 21 6 0.000000348 -0.000000295 0.000001265 22 6 0.000000389 -0.000001111 -0.000000813 23 6 -0.000000412 0.000000703 0.000000610 24 6 0.000000030 -0.000000421 -0.000000781 25 6 0.000000426 0.000000359 0.000001446 26 6 0.000000039 -0.000000695 -0.000000952 27 6 -0.000000115 -0.000000176 -0.000000640 28 6 0.000000177 -0.000000683 -0.000000969 29 6 -0.000000318 0.000000033 -0.000000805 30 6 -0.000000116 -0.000000275 -0.000000945 31 6 -0.000000072 -0.000000190 -0.000001041 32 1 0.000000034 -0.000000186 -0.000000351 33 1 0.000000280 -0.000000366 0.000000337 34 1 0.000000438 -0.000000453 0.000000423 35 1 -0.000000415 0.000000464 -0.000000587 36 1 -0.000000396 0.000000510 -0.000000476 37 1 -0.000000343 0.000000193 -0.000000902 38 1 -0.000000121 0.000000367 0.000000515 39 1 -0.000000429 0.000000889 0.000000453 40 1 0.000000036 0.000000143 0.000000601 41 1 -0.000000521 0.000001255 0.000000767 42 1 0.000000545 -0.000000393 0.000001227 43 1 0.000000426 -0.000001238 -0.000000843 44 1 0.000000129 0.000000548 0.000001705 45 1 0.000000294 -0.000000980 -0.000001128 46 1 -0.000000212 0.000000166 -0.000000460 47 1 0.000000206 -0.000000858 -0.000001263 48 1 -0.000000303 0.000000304 -0.000000632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001705 RMS 0.000000592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000045 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= -5.46D-12 DEPred=-2.49D-11 R= 2.19D-01 Trust test= 2.19D-01 RLast= 6.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-4.49255859D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664435D-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 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 -0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59495 -0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 -0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 -0.00000 0.00000 -0.00000 -0.00000 1.86151 A3 2.09060 0.00000 0.00000 -0.00000 -0.00000 2.09060 A4 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 -0.00000 0.00000 -0.00000 -0.00000 2.26832 A6 1.95702 -0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 -0.00000 0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 -0.00000 0.00000 -0.00000 -0.00000 1.90030 A11 1.93689 0.00000 0.00000 0.00000 0.00000 1.93689 A12 1.92264 -0.00000 0.00000 -0.00000 -0.00000 1.92264 A13 1.90726 -0.00000 0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.94453 -0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 -0.00000 0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 0.00000 0.00000 -0.00000 -0.00000 1.92505 A19 1.91038 -0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88470 0.00000 0.00000 0.00000 0.00000 1.88471 A21 1.91835 -0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A23 1.88349 0.00000 0.00000 0.00000 0.00000 1.88349 A24 1.89623 -0.00000 0.00000 -0.00000 -0.00000 1.89623 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90749 -0.00000 0.00000 -0.00000 -0.00000 1.90749 A27 2.14424 -0.00000 0.00000 -0.00000 -0.00000 2.14424 A28 2.10457 0.00000 0.00000 0.00000 0.00000 2.10457 A29 2.03435 -0.00000 0.00000 -0.00000 -0.00000 2.03435 A30 1.91942 0.00000 0.00000 0.00000 0.00000 1.91942 A31 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A32 1.92369 -0.00000 0.00000 -0.00000 -0.00000 1.92369 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89706 A35 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A38 2.17768 -0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04553 0.00000 0.00000 0.00000 0.00000 2.04553 A41 2.15577 0.00000 0.00000 0.00000 0.00000 2.15578 A42 2.13191 0.00000 0.00000 0.00000 0.00000 2.13192 A43 2.05488 0.00000 0.00000 0.00000 0.00000 2.05488 A44 2.09637 -0.00000 0.00000 -0.00000 -0.00000 2.09637 A45 2.00160 0.00000 0.00000 -0.00000 -0.00000 2.00160 A46 2.07282 0.00000 0.00000 -0.00000 -0.00000 2.07282 A47 2.20865 -0.00000 0.00000 0.00000 0.00000 2.20865 A48 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 A49 2.11211 0.00000 0.00000 0.00000 0.00000 2.11211 A50 2.12194 -0.00000 0.00000 -0.00000 -0.00000 2.12194 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12322 -0.00000 0.00000 -0.00000 -0.00000 2.12321 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 1.92807 -0.00000 0.00000 0.00000 0.00000 1.92807 A55 2.14073 -0.00000 0.00000 -0.00000 -0.00000 2.14072 A56 2.21437 0.00000 0.00000 0.00000 0.00000 2.21437 A57 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A58 2.11025 -0.00000 0.00000 -0.00000 -0.00000 2.11025 A59 2.25087 0.00000 0.00000 0.00000 0.00000 2.25088 A60 2.06926 0.00000 0.00000 -0.00000 -0.00000 2.06926 A61 2.08615 0.00000 0.00000 0.00000 0.00000 2.08615 A62 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A63 2.12607 -0.00000 0.00000 0.00000 0.00000 2.12607 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.07631 0.00000 0.00000 -0.00000 -0.00000 2.07631 A66 2.00532 -0.00000 0.00000 -0.00000 -0.00000 2.00532 A67 2.12209 0.00000 0.00000 -0.00000 -0.00000 2.12209 A68 2.15574 0.00000 0.00000 0.00000 0.00000 2.15574 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09860 -0.00000 0.00000 0.00000 0.00000 2.09860 A71 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A72 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A73 2.07171 -0.00000 0.00000 -0.00000 -0.00000 2.07171 A74 2.10427 0.00000 0.00000 0.00000 0.00000 2.10427 A75 2.09013 -0.00000 0.00000 -0.00000 -0.00000 2.09013 A76 2.10304 0.00000 0.00000 0.00000 0.00000 2.10304 A77 2.08999 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 3.13961 D30 -0.91732 -0.00000 0.00000 0.00000 0.00000 -0.91732 D31 1.23694 -0.00000 0.00000 0.00000 0.00000 1.23694 D32 -2.99583 -0.00000 0.00000 0.00000 0.00000 -2.99583 D33 -2.98712 0.00000 0.00000 0.00000 0.00000 -2.98712 D34 -0.83286 0.00000 0.00000 0.00000 0.00000 -0.83285 D35 1.21755 0.00000 0.00000 0.00000 0.00000 1.21756 D36 1.18781 0.00000 0.00000 0.00000 0.00000 1.18781 D37 -2.94111 0.00000 0.00000 0.00000 0.00000 -2.94111 D38 -0.89070 0.00000 0.00000 0.00000 0.00000 -0.89070 D39 1.24339 0.00000 0.00000 0.00000 0.00000 1.24339 D40 -0.83724 0.00000 0.00000 0.00001 0.00001 -0.83723 D41 -2.94613 0.00000 0.00000 0.00001 0.00001 -2.94613 D42 -2.98317 0.00000 0.00000 0.00000 0.00000 -2.98317 D43 1.21939 0.00000 0.00000 0.00001 0.00001 1.21939 D44 -0.88951 0.00000 0.00000 0.00001 0.00001 -0.88950 D45 -0.88112 -0.00000 0.00000 0.00000 0.00000 -0.88111 D46 -2.96174 -0.00000 0.00000 0.00000 0.00000 -2.96174 D47 1.21255 -0.00000 0.00000 0.00001 0.00001 1.21255 D48 -3.04563 0.00000 0.00000 0.00000 0.00000 -3.04562 D49 0.08832 0.00000 0.00000 0.00001 0.00001 0.08833 D50 1.16822 -0.00000 0.00000 0.00000 0.00000 1.16823 D51 -1.98101 -0.00000 0.00000 0.00001 0.00001 -1.98100 D52 -0.94312 0.00000 0.00000 0.00000 0.00000 -0.94311 D53 2.19083 0.00000 0.00000 0.00001 0.00001 2.19084 D54 1.11654 -0.00000 0.00000 0.00000 0.00000 1.11654 D55 -0.98094 -0.00000 0.00000 0.00000 0.00000 -0.98093 D56 -3.07539 -0.00000 0.00000 0.00000 0.00000 -3.07539 D57 -1.04883 0.00000 0.00000 0.00000 0.00000 -1.04882 D58 3.13688 0.00000 0.00000 0.00000 0.00000 3.13688 D59 1.04243 0.00000 0.00000 0.00000 0.00000 1.04243 D60 -3.12007 -0.00000 0.00000 0.00000 0.00000 -3.12007 D61 1.06564 -0.00000 0.00000 0.00000 0.00000 1.06564 D62 -1.02882 -0.00000 0.00000 0.00000 0.00000 -1.02881 D63 1.88620 -0.00000 0.00000 0.00000 0.00000 1.88620 D64 -1.23837 -0.00000 0.00000 0.00000 0.00000 -1.23837 D65 -2.23458 -0.00000 0.00000 0.00000 0.00000 -2.23458 D66 0.92404 0.00000 0.00000 0.00000 0.00000 0.92404 D67 -0.14772 -0.00000 0.00000 0.00000 0.00000 -0.14772 D68 3.01090 0.00000 0.00000 0.00000 0.00000 3.01090 D69 -0.00383 -0.00000 0.00000 0.00000 0.00000 -0.00382 D70 3.12942 0.00000 0.00000 0.00000 0.00000 3.12942 D71 -3.13806 -0.00000 0.00000 -0.00000 -0.00000 -3.13806 D72 -0.00482 -0.00000 0.00000 -0.00000 -0.00000 -0.00482 D73 -3.13185 0.00000 0.00000 -0.00000 -0.00000 -3.13185 D74 0.01679 0.00000 0.00000 -0.00000 -0.00000 0.01679 D75 0.00257 0.00000 0.00000 0.00000 0.00000 0.00257 D76 -3.13198 0.00000 0.00000 0.00000 0.00000 -3.13198 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D79 0.00318 -0.00000 0.00000 0.00000 0.00000 0.00318 D80 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 D81 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D82 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D83 3.13550 -0.00000 0.00000 -0.00000 -0.00000 3.13550 D84 -0.00688 -0.00000 0.00000 0.00000 0.00000 -0.00688 D85 0.00364 -0.00000 0.00000 -0.00001 -0.00001 0.00363 D86 -3.12484 -0.00000 0.00000 -0.00001 -0.00001 -3.12485 D87 3.12882 -0.00000 0.00000 0.00000 0.00000 3.12882 D88 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D89 -2.95856 -0.00000 0.00000 -0.00006 -0.00006 -2.95862 D90 0.18584 -0.00000 0.00000 -0.00006 -0.00006 0.18578 D91 0.20005 -0.00000 0.00000 -0.00007 -0.00007 0.19998 D92 -2.93873 -0.00000 0.00000 -0.00007 -0.00007 -2.93880 D93 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D94 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D95 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D96 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00291 0.00000 0.00000 0.00000 0.00000 -0.00291 D99 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 D100 3.13945 -0.00000 0.00000 -0.00000 -0.00000 3.13945 D101 -3.12983 -0.00000 0.00000 -0.00000 -0.00000 -3.12983 D102 0.02596 -0.00000 0.00000 -0.00001 -0.00001 0.02595 D103 0.00896 0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11843 -0.00000 0.00000 -0.00001 -0.00001 -3.11844 D105 3.13140 0.00000 0.00000 0.00000 0.00000 3.13140 D106 -0.00692 0.00000 0.00000 0.00000 0.00000 -0.00692 D107 -0.00747 0.00000 0.00000 0.00000 0.00000 -0.00746 D108 3.13740 -0.00000 0.00000 0.00000 0.00000 3.13740 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13922 -0.00000 0.00000 -0.00000 -0.00000 -3.13922 D111 3.12323 0.00000 0.00000 0.00001 0.00001 3.12324 D112 -0.01165 0.00000 0.00000 0.00000 0.00000 -0.01164 D113 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13818 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D116 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D117 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D119 3.13304 0.00000 0.00000 0.00000 0.00000 3.13304 D120 -0.00560 0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00337 0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 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 0.000035 0.000004 NO Predicted change in Energy=-2.777018D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664391 2.622768 2 9 0 -3.555852 -0.969128 1.768337 3 9 0 -6.961811 -0.892984 -1.449286 4 8 0 -0.770953 0.251597 -1.224662 5 7 0 -2.109162 1.983784 0.749147 6 7 0 1.548944 -1.080073 0.259549 7 7 0 -1.832918 2.689720 -0.368489 8 7 0 -3.694821 3.487526 0.625648 9 7 0 8.590533 0.979991 -1.725806 10 6 0 -1.492860 -0.226081 -0.115076 11 6 0 -0.877928 -1.596626 0.293741 12 6 0 -1.355127 0.789132 1.047530 13 6 0 -2.971500 -0.419447 -0.464913 14 6 0 -0.803466 -2.546278 -0.903097 15 6 0 0.481907 -1.425984 0.908978 16 6 0 -3.932427 -0.776905 0.480845 17 6 0 -3.422347 -0.231625 -1.772448 18 6 0 2.645810 -0.977207 1.082636 19 6 0 -5.275402 -0.941793 0.182408 20 6 0 -4.759810 -0.387370 -2.124195 21 6 0 -3.227289 2.461604 1.316809 22 6 0 2.399120 -1.256209 2.404360 23 6 0 -5.667103 -0.739843 -1.134730 24 6 0 3.931035 -0.573823 0.499593 25 6 0 -2.812049 3.580252 -0.395612 26 6 0 5.129828 -0.655462 1.223758 27 6 0 3.964128 -0.089739 -0.816945 28 6 0 6.329467 -0.255665 0.656733 29 6 0 5.158991 0.311279 -1.394565 30 6 0 6.349583 0.232043 -0.658456 31 6 0 7.584883 0.644218 -1.247513 32 1 0 -1.542633 -2.019848 1.054483 33 1 0 -0.300449 1.052196 1.158489 34 1 0 -1.726031 0.385128 1.988282 35 1 0 -0.126061 -2.143093 -1.657138 36 1 0 -1.792345 -2.676700 -1.350655 37 1 0 -0.432892 -3.524753 -0.586515 38 1 0 -0.969627 1.204766 -1.298562 39 1 0 -2.689632 0.037793 -2.525143 40 1 0 -5.988798 -1.215296 0.951092 41 1 0 -5.101276 -0.239682 -3.142956 42 1 0 -3.649764 2.040196 2.217958 43 1 0 3.081135 -1.233117 3.242840 44 1 0 -2.880764 4.322621 -1.178474 45 1 0 5.131363 -1.047005 2.236284 46 1 0 3.035149 -0.032120 -1.374381 47 1 0 7.254501 -0.322857 1.220368 48 1 0 5.179386 0.688076 -2.412243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443492 0.000000 3 F 8.753986 4.686091 0.000000 4 O 4.558924 4.266601 6.299781 0.000000 5 N 4.998834 3.442580 6.054511 2.947405 0.000000 6 N 2.562469 5.324255 8.682630 3.059110 4.796734 7 N 5.879784 4.574025 6.348971 2.793787 1.350469 8 N 7.090676 4.602914 5.845292 4.737498 2.188791 9 N 9.348452 12.788385 15.667160 9.403145 11.027985 10 C 3.819707 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120812 6.367644 2.394352 3.813485 12 C 3.595583 2.907616 6.363843 2.406878 1.443882 13 C 4.992523 2.372978 4.137125 2.422793 2.827205 14 C 3.952138 4.147239 6.399759 2.816481 4.995620 15 C 1.750776 4.153398 7.826521 2.989375 4.285522 16 C 5.224040 1.355136 3.593890 3.736508 3.319290 17 C 6.226581 3.619240 3.615195 2.750175 3.604294 18 C 2.538183 6.239461 9.936001 4.302076 5.611457 19 C 6.539886 2.339395 2.347080 4.867657 4.348020 20 C 7.383136 4.115794 2.357955 4.138649 4.572133 21 C 5.877049 3.475882 5.731596 4.168548 1.341924 22 C 1.713894 5.995719 10.129637 5.049025 5.793263 23 C 7.492603 3.596909 1.341143 4.996331 4.860667 24 C 3.977811 7.603911 11.070415 5.075733 6.564115 25 C 7.021217 5.092424 6.191978 3.991659 2.086440 26 C 4.708228 8.708387 12.385851 6.452654 7.719705 27 C 4.964739 8.000444 10.973659 4.764844 6.605830 28 C 6.082118 9.973176 13.472177 7.362943 8.731215 29 C 6.284174 9.359054 12.180603 5.932678 7.760078 30 C 6.762409 10.268875 13.382239 7.143039 8.752160 31 C 8.187733 11.653936 14.629081 8.365087 9.987772 32 H 2.799489 2.380474 6.075045 3.308996 4.055029 33 H 3.259626 3.880118 7.413363 2.557683 2.075297 34 H 3.275446 2.287057 6.392482 3.354552 2.058628 35 H 4.394584 4.987539 6.952226 2.517432 5.172428 36 H 4.823998 3.969115 5.469438 3.103875 5.121489 37 H 3.893219 4.672197 7.092064 3.844781 5.910825 38 H 5.153867 4.562921 6.350554 0.976454 2.469518 39 H 6.420448 4.494241 4.502813 2.327722 3.852895 40 H 6.956523 2.578316 2.610068 5.840513 5.032542 41 H 8.336565 5.200119 2.599406 4.761607 5.389343 42 H 5.765099 3.044177 5.746467 4.830970 2.129329 43 H 2.451459 6.803929 11.090198 6.082889 6.595918 44 H 7.966709 6.094428 6.628032 4.585484 3.127499 45 H 4.442547 8.700158 12.643259 6.964327 7.988896 46 H 4.885519 7.361791 10.034236 3.819597 5.919221 47 H 6.788877 10.843509 14.476036 8.409286 9.655093 48 H 7.107345 9.824864 12.281518 6.083370 8.049606 6 7 8 9 10 6 N 0.000000 7 N 5.103211 0.000000 8 N 6.963767 2.256432 0.000000 9 N 7.600624 10.649592 12.757233 0.000000 10 C 3.181544 2.946482 4.380432 10.282212 0.000000 11 C 2.481473 4.441095 5.821825 10.018448 1.556813 12 C 3.542382 2.417774 3.596315 10.326857 1.549607 13 C 4.625548 3.312490 4.120310 11.714474 1.531716 14 C 3.005884 5.362952 6.863220 10.067704 2.545497 15 C 1.296141 4.891765 6.455069 8.858929 2.527481 16 C 5.494207 4.140869 4.273499 12.836687 2.570995 17 C 5.437151 3.609937 4.433644 12.073917 2.543586 18 C 1.375198 5.967506 7.768287 6.859862 4.373477 19 C 6.826183 5.034091 4.723724 14.127940 3.861135 20 C 6.779562 4.595398 4.869359 13.426096 3.838689 21 C 6.039344 2.199213 1.322424 12.292827 3.504596 22 C 2.313879 6.416323 7.924832 7.771259 4.749341 23 C 7.357385 5.200962 4.985928 14.373149 4.327580 24 C 2.447093 6.680377 8.640840 5.392371 5.469678 25 C 6.416083 1.323813 1.353091 11.770712 4.038209 26 C 3.732656 7.887036 9.767114 4.832300 6.770291 27 C 2.823599 6.444552 8.575395 4.834664 5.503628 28 C 4.867320 8.737900 10.700410 3.509382 7.860367 29 C 4.207659 7.456313 9.620800 3.511749 6.795070 30 C 5.060684 8.548543 10.636594 2.592396 7.874583 31 C 6.455771 9.677383 11.782396 1.163117 9.189410 32 H 3.327603 4.928403 5.928489 10.927493 2.141949 33 H 2.962249 2.713228 4.211473 9.347403 2.162823 34 H 3.982561 3.298021 3.918900 10.980884 2.202740 35 H 2.758505 5.284890 7.046349 9.259449 2.814432 36 H 4.038092 5.455709 6.747064 11.014368 2.760775 37 H 3.258828 6.373954 7.828255 10.149527 3.496716 38 H 3.740508 1.953304 4.042309 9.572342 1.929180 39 H 5.193232 3.523894 4.778969 11.347635 2.703759 40 H 7.570606 5.853357 5.242593 14.984725 4.725327 41 H 7.517229 5.192421 5.483847 13.818884 4.710510 42 H 6.371656 3.226844 2.152265 12.903572 3.902730 43 H 3.357239 7.251087 8.663009 7.742013 5.762912 44 H 7.132974 2.102480 2.148239 11.960911 4.873170 45 H 4.091735 8.321609 10.052743 5.636731 7.076944 46 H 2.444737 5.667302 7.853695 5.657753 4.703864 47 H 5.835232 9.704704 11.608633 3.487455 8.849243 48 H 4.841996 7.573368 9.788628 3.491753 7.115583 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881081 3.850548 2.488144 0.000000 16 C 3.168109 3.068562 1.394853 3.851802 4.482293 17 C 3.550554 3.642474 1.395775 3.601656 4.884643 18 C 3.663710 4.373636 5.853220 4.278157 2.216762 19 C 4.447356 4.371852 2.449456 4.873490 5.823139 20 C 4.730510 4.799569 2.439733 4.669542 6.144466 21 C 4.799520 2.524810 3.397119 5.990141 5.388673 22 C 3.912754 4.485397 6.146256 4.781225 2.437354 23 C 5.070583 5.068842 2.795994 5.193441 6.515970 24 C 4.920836 5.486473 6.971305 5.317294 3.576347 25 C 5.569210 3.463471 4.003476 6.467327 6.133066 26 C 6.151736 6.646244 8.278819 6.580477 4.721860 27 C 5.191323 5.704661 6.952379 5.363950 4.109771 28 C 7.340060 7.765134 9.369787 7.652367 5.968855 29 C 6.552471 6.973228 8.216027 6.630088 5.495408 30 C 7.515826 7.910961 9.345828 7.677567 6.295675 31 C 8.889096 9.231035 10.638660 8.981219 7.706391 32 H 1.095297 2.815240 2.628975 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177580 2.610692 34 H 2.741915 1.088946 2.866479 4.219519 3.052870 35 H 2.160986 4.174180 3.533961 1.090877 2.732915 36 H 2.169506 4.237268 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012760 1.093144 2.734628 38 H 3.223606 2.413609 2.709342 3.775491 3.728409 39 H 3.728231 3.887082 2.129099 3.586932 4.898417 40 H 5.167061 5.049548 3.426738 5.665439 6.474272 41 H 5.611493 5.714216 3.426394 5.367357 6.999816 42 H 4.961064 2.863638 3.702389 6.235234 5.549643 43 H 4.950101 5.346896 7.144500 5.831237 3.498584 44 H 6.419989 4.446145 4.796312 7.181418 6.979360 45 H 6.339332 6.845370 8.564268 6.879370 4.850031 46 H 4.532382 5.080810 6.087445 4.612815 3.698057 47 H 8.283570 8.682862 10.364392 8.624590 6.868907 48 H 7.016642 7.394599 8.453144 6.966569 6.129116 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785608 7.972281 0.000000 20 C 2.760894 1.391686 8.091655 2.427681 0.000000 21 C 3.418186 4.103053 6.809813 4.130950 4.722900 22 C 6.634616 7.237747 1.373191 7.995888 8.515455 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866106 7.703992 1.467808 9.219245 9.080188 25 C 4.583474 4.098603 7.262499 5.181805 4.745924 26 C 9.093467 9.071746 2.508740 10.461128 10.444406 27 C 8.031938 7.449371 2.476685 9.332396 8.826357 28 C 10.276628 10.049844 3.777743 11.634807 11.433415 29 C 9.346400 8.606794 3.756700 10.627021 9.970110 30 C 10.394023 9.846145 4.267508 11.714317 11.222775 31 C 11.732657 11.054491 5.696758 13.036374 12.418704 32 H 2.754104 3.837005 4.316358 3.981995 4.808244 33 H 4.122629 4.470440 3.578363 5.447832 5.721386 34 H 2.913909 4.171446 4.667885 4.197610 5.168465 35 H 4.574480 3.812152 4.068037 5.598461 4.977182 36 H 3.397582 2.968704 5.339139 4.182328 3.826911 37 H 4.575661 4.603039 4.330642 5.541915 5.561462 38 H 3.983904 2.881601 4.847938 5.033953 4.193096 39 H 3.353242 1.084438 6.520218 3.869964 2.151083 40 H 2.154526 3.869361 8.638892 1.083796 3.413687 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321674 4.597416 7.073043 3.959599 5.097016 43 H 7.551609 8.273535 2.218441 8.904090 9.539432 44 H 5.464842 4.624638 7.983973 5.941409 5.158412 45 H 9.236168 9.481599 2.741121 10.608026 10.829783 46 H 7.248702 6.472828 2.661147 8.503902 7.838993 47 H 11.220535 11.088749 4.656949 12.588046 12.471325 48 H 9.671673 8.674387 4.626699 10.894552 10.001359 21 22 23 24 25 21 C 0.000000 22 C 6.830914 0.000000 23 C 4.712961 8.823591 0.000000 24 C 7.818136 2.537824 9.737701 0.000000 25 C 2.087147 7.641171 5.230760 7.970377 0.000000 26 C 8.919987 3.035042 11.051847 1.402920 9.145329 27 C 7.923303 3.766525 9.658376 1.403105 7.717703 28 C 9.957451 4.416210 12.139253 2.424540 9.969403 29 C 9.072218 4.950327 10.880105 2.424689 8.673037 30 C 10.029411 5.215544 12.065329 2.799978 9.757822 31 C 11.259739 6.621173 13.324545 4.229257 10.837077 32 H 4.794820 4.235886 4.841728 5.688578 5.922442 33 H 3.252366 3.764121 6.105017 4.580779 3.887728 34 H 2.648850 4.459146 5.152748 5.927747 4.131732 35 H 6.298033 4.864039 5.739788 4.855320 6.446911 36 H 5.964612 5.803991 4.337256 6.372016 6.411034 37 H 6.875156 4.702331 5.954262 5.378798 7.495194 38 H 3.676526 5.578216 5.086711 5.514819 3.138913 39 H 4.574333 7.202072 3.376877 7.304542 4.135082 40 H 4.612946 8.512981 2.163376 9.950800 5.907844 41 H 5.540603 9.384135 2.145529 9.744868 5.232625 42 H 1.080805 6.891301 4.799875 8.200877 3.147107 43 H 7.560209 1.081076 9.794800 2.946592 8.434244 44 H 3.132077 8.475684 5.778766 8.555213 1.081067 45 H 9.111686 2.745389 11.316579 2.163512 9.562227 46 H 7.258050 4.022662 8.734271 2.146586 6.942402 47 H 10.845757 5.084064 13.141089 3.409975 10.917009 48 H 9.366077 5.891501 11.014414 3.410213 8.734673 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812630 6.127966 8.077159 7.506247 8.384047 33 H 5.692826 4.836628 6.776286 6.072275 6.942397 34 H 6.976398 6.361817 8.189914 7.671547 8.499659 35 H 6.175515 4.653153 7.112681 5.833067 6.969405 36 H 7.656989 6.333576 8.709469 7.566440 8.673576 37 H 6.515656 5.584460 7.613284 6.829146 7.753751 38 H 6.857543 5.123440 7.696285 6.194150 7.411259 39 H 8.699358 6.870715 9.568417 7.934349 9.231992 40 H 11.136050 10.171213 12.359094 11.493726 12.526815 41 H 11.131781 9.360254 12.045737 10.422740 11.726783 42 H 9.237761 8.468684 10.358255 9.676447 10.560782 43 H 2.933858 4.309159 4.265563 5.311137 5.296184 44 H 9.732503 8.151820 10.447824 8.987503 10.109528 45 H 1.085595 3.406025 2.134633 3.876695 3.391099 46 H 3.395079 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254318 3.315312 0.000000 34 H 9.860559 2.586412 1.779276 0.000000 35 H 8.209480 3.061822 4.262399 4.716026 0.000000 36 H 9.948444 2.505693 4.735633 4.530749 1.776280 37 H 9.061013 2.487797 4.900106 4.856846 1.774644 38 H 8.573008 4.032777 2.551112 3.470922 3.471072 39 H 10.371392 4.285232 4.506256 4.628193 3.475859 40 H 13.875752 4.519556 6.127140 4.669936 6.483468 41 H 12.857396 5.783721 6.574140 6.173514 5.530225 42 H 11.839575 4.719919 3.649182 2.548087 6.703191 43 H 6.631094 5.175623 4.582825 5.225081 5.926547 44 H 11.093475 6.855918 4.776515 5.183204 7.044357 45 H 4.584413 6.847283 5.922235 7.009733 6.633299 46 H 4.601480 5.550363 4.326360 5.843838 3.811746 47 H 2.671109 8.960851 7.679315 9.041067 8.128100 48 H 2.673002 8.033465 6.550671 8.193972 6.060814 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968042 4.812842 0.000000 39 H 3.090796 4.641432 2.413451 0.000000 40 H 5.004394 6.210147 6.009137 4.953679 0.000000 41 H 4.483350 6.254670 4.749605 2.504937 4.301250 42 H 6.199525 7.012987 4.499666 5.237220 4.204077 43 H 6.850908 5.680136 6.555630 8.257517 9.355005 44 H 7.085534 8.241588 3.658946 4.495530 6.698018 45 H 7.966164 6.713297 7.401871 9.220409 11.195446 46 H 5.504458 4.984629 4.192119 5.839714 9.393580 47 H 9.695162 8.521325 8.735842 10.632249 13.276066 48 H 7.813688 7.251129 6.270376 7.896649 11.817918 41 42 43 44 45 41 H 0.000000 42 H 6.003677 0.000000 43 H 10.426752 7.554466 0.000000 44 H 5.440999 4.163721 9.271379 0.000000 45 H 11.588567 9.308025 2.291556 10.231697 0.000000 46 H 8.329006 7.866858 4.771084 7.348481 4.296628 47 H 13.103845 11.201884 4.726093 11.404320 2.462558 48 H 10.348269 10.060858 6.330372 8.927380 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488693 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864663 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3652830625 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3109391116 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 611. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1513 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2413. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 3459 3225. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000387 -0.000001208 -0.000000601 2 9 0.000000190 -0.000000269 0.000000368 3 9 -0.000000422 0.000000889 0.000000833 4 8 -0.000000277 0.000000313 0.000000141 5 7 -0.000000024 -0.000000066 0.000000812 6 7 -0.000000084 -0.000000422 -0.000000420 7 7 0.000000270 0.000000230 0.000001152 8 7 0.000000487 0.000000179 0.000001624 9 7 -0.000000336 -0.000000181 -0.000001020 10 6 -0.000000092 0.000000179 0.000000377 11 6 0.000000065 0.000000017 -0.000000393 12 6 0.000000376 -0.000000213 0.000000348 13 6 -0.000000050 0.000000385 0.000000284 14 6 -0.000000362 0.000000273 -0.000000534 15 6 0.000000078 0.000000015 -0.000000532 16 6 0.000000160 0.000000115 0.000000490 17 6 -0.000000283 0.000000774 0.000000470 18 6 0.000000157 -0.000000668 -0.000000663 19 6 -0.000000255 0.000000317 0.000000439 20 6 -0.000000447 0.000000911 0.000000655 21 6 0.000000586 -0.000000194 0.000001244 22 6 0.000000206 -0.000000587 -0.000000692 23 6 0.000000067 0.000000744 0.000000856 24 6 0.000000054 -0.000000499 -0.000000811 25 6 0.000000076 0.000000161 0.000001531 26 6 0.000000311 -0.000000669 -0.000001061 27 6 -0.000000122 -0.000000017 -0.000000692 28 6 -0.000000029 -0.000000663 -0.000001184 29 6 -0.000000098 0.000000016 -0.000000633 30 6 -0.000000100 -0.000000302 -0.000000891 31 6 -0.000000055 -0.000000133 -0.000001100 32 1 0.000000053 -0.000000254 -0.000000269 33 1 0.000000237 -0.000000275 0.000000388 34 1 0.000000283 -0.000000484 0.000000378 35 1 -0.000000389 0.000000492 -0.000000577 36 1 -0.000000404 0.000000496 -0.000000461 37 1 -0.000000326 0.000000170 -0.000000969 38 1 -0.000000107 0.000000487 0.000000505 39 1 -0.000000352 0.000000927 0.000000477 40 1 0.000000139 0.000000133 0.000000685 41 1 -0.000000500 0.000001257 0.000000782 42 1 0.000000440 -0.000000368 0.000001191 43 1 0.000000478 -0.000001092 -0.000000840 44 1 0.000000099 0.000000528 0.000001768 45 1 0.000000305 -0.000001057 -0.000001076 46 1 -0.000000213 0.000000184 -0.000000517 47 1 0.000000177 -0.000000904 -0.000001229 48 1 -0.000000355 0.000000332 -0.000000634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001768 RMS 0.000000596 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 0.000000051 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= 3.18D-12 DEPred=-2.78D-11 R=-1.15D-01 Trust test=-1.15D-01 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-5.00271353D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664415D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 -0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 -0.00000 0.00000 0.00000 0.00000 2.09060 A4 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 -0.00000 0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 -0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 -0.00000 0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 -0.00000 0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 -0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 0.00000 0.00000 -0.00000 -0.00000 1.91038 A20 1.88471 -0.00000 0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 0.00000 0.00000 0.00000 0.00000 1.91835 A22 1.90272 -0.00000 0.00000 -0.00000 -0.00000 1.90272 A23 1.88349 -0.00000 0.00000 -0.00000 -0.00000 1.88349 A24 1.89623 0.00000 0.00000 0.00000 0.00000 1.89623 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90749 0.00000 0.00000 0.00000 0.00000 1.90749 A27 2.14424 0.00000 0.00000 0.00000 0.00000 2.14424 A28 2.10457 -0.00000 0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 0.00000 0.00000 0.00000 0.00000 2.03435 A30 1.91942 -0.00000 0.00000 -0.00000 -0.00000 1.91942 A31 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A32 1.92369 0.00000 0.00000 0.00000 0.00000 1.92369 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89706 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89485 -0.00000 0.00000 -0.00000 -0.00000 1.89485 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12173 0.00000 0.00000 -0.00000 -0.00000 2.12173 A38 2.17768 0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04553 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0.00000 2.11025 A59 2.25088 -0.00000 0.00000 -0.00000 -0.00000 2.25088 A60 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 A61 2.08615 -0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A63 2.12607 0.00000 0.00000 -0.00000 -0.00000 2.12607 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.07631 -0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 0.00000 0.00000 0.00000 0.00000 2.00532 A67 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A68 2.15574 -0.00000 0.00000 -0.00000 -0.00000 2.15574 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 0.00000 0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 -0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 -0.00000 0.00000 -0.00000 -0.00000 2.10427 A75 2.09013 0.00000 0.00000 0.00000 0.00000 2.09013 A76 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A77 2.08999 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.431600D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748935 -1.664395 2.622772 2 9 0 -3.555854 -0.969130 1.768340 3 9 0 -6.961812 -0.892988 -1.449284 4 8 0 -0.770955 0.251586 -1.224666 5 7 0 -2.109161 1.983785 0.749134 6 7 0 1.548944 -1.080078 0.259552 7 7 0 -1.832914 2.689714 -0.368506 8 7 0 -3.694802 3.487545 0.625640 9 7 0 8.590527 0.980009 -1.725801 10 6 0 -1.492861 -0.226087 -0.115077 11 6 0 -0.877929 -1.596630 0.293747 12 6 0 -1.355129 0.789132 1.047525 13 6 0 -2.971502 -0.419453 -0.464912 14 6 0 -0.803469 -2.546287 -0.903088 15 6 0 0.481907 -1.425986 0.908982 16 6 0 -3.932428 -0.776908 0.480847 17 6 0 -3.422348 -0.231633 -1.772448 18 6 0 2.645810 -0.977209 1.082637 19 6 0 -5.275403 -0.941796 0.182410 20 6 0 -4.759812 -0.387377 -2.124194 21 6 0 -3.227278 2.461620 1.316802 22 6 0 2.399121 -1.256204 2.404363 23 6 0 -5.667104 -0.739848 -1.134728 24 6 0 3.931034 -0.573824 0.499593 25 6 0 -2.812037 3.580255 -0.395627 26 6 0 5.129832 -0.655497 1.223746 27 6 0 3.964120 -0.089703 -0.816931 28 6 0 6.329470 -0.255695 0.656721 29 6 0 5.158982 0.311320 -1.394549 30 6 0 6.349580 0.232052 -0.658453 31 6 0 7.584879 0.644231 -1.247509 32 1 0 -1.542632 -2.019849 1.054491 33 1 0 -0.300452 1.052195 1.158487 34 1 0 -1.726039 0.385132 1.988277 35 1 0 -0.126065 -2.143105 -1.657132 36 1 0 -1.792348 -2.676711 -1.350643 37 1 0 -0.432893 -3.524760 -0.586503 38 1 0 -0.969627 1.204755 -1.298570 39 1 0 -2.689633 0.037784 -2.525142 40 1 0 -5.988799 -1.215297 0.951095 41 1 0 -5.101277 -0.239691 -3.142956 42 1 0 -3.649753 2.040221 2.217955 43 1 0 3.081135 -1.233102 3.242843 44 1 0 -2.880749 4.322622 -1.178492 45 1 0 5.131372 -1.047072 2.236260 46 1 0 3.035137 -0.032059 -1.374358 47 1 0 7.254509 -0.322914 1.220347 48 1 0 5.179371 0.688147 -2.412216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443496 0.000000 3 F 8.753990 4.686091 0.000000 4 O 4.558929 4.266602 6.299779 0.000000 5 N 4.998844 3.442587 6.054510 2.947405 0.000000 6 N 2.562469 5.324257 8.682631 3.059111 4.796736 7 N 5.879792 4.574032 6.348971 2.793786 1.350469 8 N 7.090686 4.602936 5.845317 4.737504 2.188791 9 N 9.348451 12.788383 15.667158 9.403143 11.027973 10 C 3.819712 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367645 2.394352 3.813487 12 C 3.595593 2.907619 6.363841 2.406879 1.443882 13 C 4.992527 2.372978 4.137125 2.422792 2.827206 14 C 3.952136 4.147237 6.399760 2.816480 4.995620 15 C 1.750776 4.153399 7.826523 2.989376 4.285524 16 C 5.224044 1.355136 3.593891 3.736507 3.319293 17 C 6.226585 3.619240 3.615195 2.750172 3.604291 18 C 2.538183 6.239462 9.936002 4.302078 5.611458 19 C 6.539891 2.339395 2.347080 4.867656 4.348022 20 C 7.383140 4.115795 2.357955 4.138647 4.572130 21 C 5.877060 3.475901 5.731611 4.168553 1.341924 22 C 1.713894 5.995720 10.129639 5.049026 5.793264 23 C 7.492607 3.596909 1.341144 4.996329 4.860666 24 C 3.977811 7.603911 11.070415 5.075734 6.564113 25 C 7.021226 5.092437 6.191990 3.991662 2.086440 26 C 4.708228 8.708392 12.385853 6.452659 7.719720 27 C 4.964738 8.000439 10.973656 4.764836 6.605804 28 C 6.082118 9.973180 13.472178 7.362947 8.731225 29 C 6.284173 9.359048 12.180600 5.932671 7.760052 30 C 6.762408 10.268874 13.382238 7.143038 8.752152 31 C 8.187732 11.653935 14.629080 8.365085 9.987762 32 H 2.799488 2.380473 6.075049 3.308997 4.055032 33 H 3.259633 3.880118 7.413362 2.557688 2.075297 34 H 3.275461 2.287055 6.392475 3.354552 2.058627 35 H 4.394583 4.987537 6.952225 2.517430 5.172427 36 H 4.823996 3.969111 5.469439 3.103874 5.121489 37 H 3.893215 4.672196 7.092066 3.844779 5.910826 38 H 5.153872 4.562924 6.350553 0.976455 2.469517 39 H 6.420451 4.494241 4.502813 2.327719 3.852889 40 H 6.956526 2.578315 2.610069 5.840512 5.032545 41 H 8.336569 5.200119 2.599406 4.761604 5.389339 42 H 5.765112 3.044202 5.746485 4.830977 2.129330 43 H 2.451460 6.803930 11.090200 6.082889 6.595916 44 H 7.966717 6.094441 6.628046 4.585487 3.127499 45 H 4.442547 8.700167 12.643262 6.964336 7.988926 46 H 4.885518 7.361780 10.034232 3.819581 5.919176 47 H 6.788877 10.843516 14.476039 8.409293 9.655113 48 H 7.107343 9.824855 12.281513 6.083358 8.049566 6 7 8 9 10 6 N 0.000000 7 N 5.103210 0.000000 8 N 6.963768 2.256432 0.000000 9 N 7.600624 10.649577 12.757207 0.000000 10 C 3.181544 2.946482 4.380441 10.282209 0.000000 11 C 2.481472 4.441095 5.821835 10.018448 1.556813 12 C 3.542384 2.417774 3.596316 10.326851 1.549607 13 C 4.625548 3.312490 4.120327 11.714472 1.531715 14 C 3.005885 5.362951 6.863231 10.067710 2.545497 15 C 1.296140 4.891764 6.455073 8.858929 2.527482 16 C 5.494208 4.140873 4.273522 12.836684 2.570995 17 C 5.437152 3.609934 4.433660 12.073915 2.543585 18 C 1.375197 5.967505 7.768285 6.859861 4.373478 19 C 6.826184 5.034094 4.723750 14.127938 3.861135 20 C 6.779563 4.595396 4.869379 13.426094 3.838689 21 C 6.039346 2.199213 1.322424 12.292808 3.504603 22 C 2.313879 6.416322 7.924828 7.771256 4.749341 23 C 7.357386 5.200962 4.985952 14.373146 4.327580 24 C 2.447093 6.680372 8.640832 5.392371 5.469678 25 C 6.416083 1.323813 1.353091 11.770689 4.038214 26 C 3.732654 7.887049 9.767124 4.832299 6.770296 27 C 2.823603 6.444521 8.575360 4.834664 5.503621 28 C 4.867318 8.737909 10.700413 3.509382 7.860370 29 C 4.207661 7.456282 9.620762 3.511748 6.795062 30 C 5.060684 8.548531 10.636576 2.592396 7.874581 31 C 6.455771 9.677369 11.782373 1.163117 9.189408 32 H 3.327603 4.928404 5.928502 10.927493 2.141950 33 H 2.962252 2.713230 4.211469 9.347397 2.162824 34 H 3.982567 3.298021 3.918900 10.980883 2.202738 35 H 2.758506 5.284887 7.046357 9.259456 2.814431 36 H 4.038093 5.455708 6.747079 11.014374 2.760774 37 H 3.258828 6.373953 7.828267 10.149535 3.496716 38 H 3.740508 1.953302 4.042313 9.572335 1.929180 39 H 5.193233 3.523887 4.778979 11.347632 2.703758 40 H 7.570606 5.853361 5.242620 14.984722 4.725327 41 H 7.517230 5.192416 5.483865 13.818882 4.710510 42 H 6.371661 3.226844 2.152265 12.903555 3.902739 43 H 3.357239 7.251083 8.663001 7.742008 5.762912 44 H 7.132973 2.102480 2.148238 11.960886 4.873174 45 H 4.091730 8.321638 10.052770 5.636732 7.076953 46 H 2.444744 5.667249 7.853641 5.657752 4.703850 47 H 5.835229 9.704723 11.608647 3.487455 8.849249 48 H 4.842001 7.573320 9.788573 3.491752 7.115572 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881084 3.850549 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482294 17 C 3.550556 3.642471 1.395775 3.601657 4.884644 18 C 3.663709 4.373638 5.853221 4.278158 2.216762 19 C 4.447357 4.371851 2.449456 4.873489 5.823141 20 C 4.730512 4.799566 2.439733 4.669544 6.144467 21 C 4.799529 2.524810 3.397132 5.990150 5.388678 22 C 3.912754 4.485399 6.146257 4.781226 2.437355 23 C 5.070584 5.068840 2.795994 5.193441 6.515971 24 C 4.920836 5.486474 6.971305 5.317296 3.576346 25 C 5.569215 3.463472 4.003485 6.467332 6.133068 26 C 6.151733 6.646257 8.278822 6.580469 4.721858 27 C 5.191326 5.704644 6.952373 5.363965 4.109773 28 C 7.340058 7.765144 9.369789 7.652361 5.968853 29 C 6.552473 6.973211 8.216022 6.630103 5.495409 30 C 7.515826 7.910957 9.345826 7.677572 6.295675 31 C 8.889097 9.231030 10.638658 8.981225 7.706391 32 H 1.095297 2.815241 2.628978 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177582 2.610693 34 H 2.741916 1.088946 2.866474 4.219519 3.052875 35 H 2.160986 4.174180 3.533960 1.090877 2.732916 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704278 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709342 3.775490 3.728409 39 H 3.728233 3.887078 2.129099 3.586934 4.898418 40 H 5.167061 5.049547 3.426738 5.665437 6.474272 41 H 5.611495 5.714213 3.426394 5.367360 6.999817 42 H 4.961076 2.863639 3.702404 6.235247 5.549650 43 H 4.950102 5.346896 7.144501 5.831239 3.498585 44 H 6.419993 4.446146 4.796321 7.181423 6.979362 45 H 6.339326 6.845395 8.564274 6.879351 4.850027 46 H 4.532388 5.080778 6.087435 4.612844 3.698061 47 H 8.283567 8.682879 10.364396 8.624579 6.868905 48 H 7.016647 7.394573 8.453135 6.966592 6.129118 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785609 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418204 4.103063 6.809813 4.130968 4.722912 22 C 6.634617 7.237748 1.373191 7.995889 8.515456 23 C 2.370772 2.388284 8.606834 1.388908 1.387969 24 C 7.866106 7.703991 1.467808 9.219246 9.080188 25 C 4.583487 4.098610 7.262496 5.181819 4.745933 26 C 9.093470 9.071749 2.508740 10.461132 10.444407 27 C 8.031933 7.449366 2.476685 9.332391 8.826354 28 C 10.276631 10.049845 3.777742 11.634809 11.433416 29 C 9.346394 8.606789 3.756700 10.627017 9.970106 30 C 10.394022 9.846144 4.267507 11.714316 11.222774 31 C 11.732655 11.054489 5.696758 13.036372 12.418702 32 H 2.754105 3.837008 4.316357 3.981997 4.808247 33 H 4.122629 4.470439 3.578365 5.447832 5.721385 34 H 2.913904 4.171440 4.667893 4.197604 5.168459 35 H 4.574478 3.812152 4.068038 5.598459 4.977181 36 H 3.397580 2.968707 5.339139 4.182327 3.826914 37 H 4.575661 4.603042 4.330642 5.541916 5.561464 38 H 3.983905 2.881598 4.847938 5.033954 4.193094 39 H 3.353242 1.084438 6.520218 3.869965 2.151084 40 H 2.154525 3.869361 8.638893 1.083796 3.413688 41 H 3.845355 2.167294 8.855334 3.403135 1.084567 42 H 3.321696 4.597428 7.073044 3.959622 5.097031 43 H 7.551609 8.273535 2.218441 8.904091 9.539433 44 H 5.464855 4.624645 7.983969 5.941424 5.158422 45 H 9.236175 9.481603 2.741120 10.608032 10.829786 46 H 7.248693 6.472821 2.661148 8.503895 7.838987 47 H 11.220540 11.088752 4.656948 12.588051 12.471327 48 H 9.671664 8.674380 4.626699 10.894545 10.001353 21 22 23 24 25 21 C 0.000000 22 C 6.830913 0.000000 23 C 4.712976 8.823592 0.000000 24 C 7.818131 2.537824 9.737701 0.000000 25 C 2.087147 7.641168 5.230771 7.970370 0.000000 26 C 8.919999 3.035044 11.051849 1.402920 9.145341 27 C 7.923274 3.766522 9.658373 1.403105 7.717668 28 C 9.957457 4.416211 12.139254 2.424540 9.969409 29 C 9.072187 4.950324 10.880101 2.424688 8.673000 30 C 10.029398 5.215542 12.065327 2.799977 9.757806 31 C 11.259722 6.621171 13.324543 4.229256 10.837057 32 H 4.794831 4.235885 4.841731 5.688578 5.922449 33 H 3.252362 3.764121 6.105016 4.580780 3.887727 34 H 2.648849 4.459154 5.152741 5.927752 4.131731 35 H 6.298039 4.864041 5.739787 4.855322 6.446913 36 H 5.964623 5.803992 4.337257 6.372017 6.411041 37 H 6.875166 4.702333 5.954263 5.378800 7.495199 38 H 3.676529 5.578216 5.086710 5.514817 3.138914 39 H 4.574339 7.202072 3.376877 7.304541 4.135084 40 H 4.612966 8.512982 2.163377 9.950800 5.907859 41 H 5.540613 9.384136 2.145529 9.744868 5.232631 42 H 1.080805 6.891302 4.799893 8.200873 3.147107 43 H 7.560204 1.081076 9.794801 2.946590 8.434237 44 H 3.132076 8.475681 5.778779 8.555205 1.081067 45 H 9.111715 2.745394 11.316582 2.163512 9.562255 46 H 7.258004 4.022659 8.734265 2.146587 6.942346 47 H 10.845773 5.084065 13.141092 3.409975 10.917026 48 H 9.366031 5.891497 11.014408 3.410213 8.734617 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812627 6.127969 8.077156 7.506249 8.384047 33 H 5.692842 4.836608 6.776297 6.072257 6.942393 34 H 6.976416 6.361805 8.189928 7.671536 8.499660 35 H 6.175507 4.653171 7.112676 5.833084 6.969411 36 H 7.656981 6.333591 8.709464 7.566455 8.673581 37 H 6.515642 5.584482 7.613275 6.829167 7.753757 38 H 6.857552 5.123422 7.696291 6.194133 7.411254 39 H 8.699359 6.870710 9.568417 7.934344 9.231990 40 H 11.136053 10.171208 12.359096 11.493721 12.526813 41 H 11.131782 9.360252 12.045737 10.422737 11.726782 42 H 9.237774 8.468658 10.358261 9.676420 10.560770 43 H 2.933861 4.309152 4.265563 5.311130 5.296180 44 H 9.732513 8.151783 10.447829 8.987463 10.109509 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254313 3.315311 0.000000 34 H 9.860559 2.586413 1.779276 0.000000 35 H 8.209487 3.061821 4.262400 4.716026 0.000000 36 H 9.948451 2.505692 4.735634 4.530747 1.776280 37 H 9.061020 2.487798 4.900107 4.856848 1.774644 38 H 8.573002 4.032778 2.551117 3.470922 3.471070 39 H 10.371389 4.285235 4.506256 4.628187 3.475860 40 H 13.875750 4.519557 6.127139 4.669930 6.483466 41 H 12.857394 5.783725 6.574139 6.173507 5.530226 42 H 11.839560 4.719934 3.649177 2.548087 6.703200 43 H 6.631089 5.175624 4.582822 5.225088 5.926549 44 H 11.093452 6.855925 4.776515 5.183204 7.044359 45 H 4.584413 6.847277 5.922265 7.009763 6.633281 46 H 4.601479 5.550368 4.326322 5.843813 3.811780 47 H 2.671109 8.960847 7.679335 9.041088 8.128089 48 H 2.673002 8.033470 6.550642 8.193952 6.060841 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968042 4.812841 0.000000 39 H 3.090801 4.641435 2.413446 0.000000 40 H 5.004391 6.210146 6.009137 4.953679 0.000000 41 H 4.483354 6.254673 4.749602 2.504938 4.301250 42 H 6.199540 7.013002 4.499669 5.237228 4.204101 43 H 6.850910 5.680140 6.555628 8.257516 9.355006 44 H 7.085542 8.241593 3.658947 4.495534 6.698034 45 H 7.966146 6.713268 7.401887 9.220411 11.195452 46 H 5.504485 4.984667 4.192086 5.839706 9.393572 47 H 9.695152 8.521307 8.735853 10.632250 13.276070 48 H 7.813711 7.251161 6.270349 7.896642 11.817910 41 42 43 44 45 41 H 0.000000 42 H 6.003690 0.000000 43 H 10.426753 7.554462 0.000000 44 H 5.441007 4.163721 9.271372 0.000000 45 H 11.588569 9.308054 2.291569 10.231726 0.000000 46 H 8.329002 7.866817 4.771076 7.348422 4.296628 47 H 13.103846 11.201900 4.726096 11.404336 2.462559 48 H 10.348266 10.060817 6.330363 8.927319 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864654 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3646095491 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3102656775 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2406 912. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1332 231. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000202 -0.000000334 -0.000000537 2 9 0.000000236 -0.000000257 0.000000172 3 9 -0.000000291 0.000000897 0.000000885 4 8 0.000000004 0.000000470 0.000000277 5 7 0.000000313 -0.000000067 0.000001109 6 7 -0.000000170 0.000000053 -0.000000579 7 7 0.000000039 0.000000106 0.000000843 8 7 0.000000172 -0.000000305 0.000001548 9 7 -0.000000116 -0.000000097 -0.000001133 10 6 -0.000000051 0.000000096 0.000000037 11 6 -0.000000110 -0.000000076 -0.000000219 12 6 0.000000229 -0.000000331 0.000000528 13 6 -0.000000289 0.000000281 0.000000498 14 6 -0.000000301 0.000000322 -0.000000636 15 6 0.000000168 -0.000000703 -0.000000565 16 6 0.000000055 0.000000159 0.000000389 17 6 -0.000000242 0.000000713 0.000000581 18 6 0.000000063 -0.000000327 -0.000000723 19 6 0.000000166 0.000000300 0.000000749 20 6 -0.000000251 0.000000980 0.000000618 21 6 0.000000336 -0.000000014 0.000001345 22 6 0.000000403 -0.000001284 -0.000000713 23 6 -0.000000405 0.000000687 0.000000701 24 6 0.000000108 -0.000000363 -0.000000764 25 6 0.000000440 0.000000647 0.000001635 26 6 0.000000129 -0.000000767 -0.000000958 27 6 -0.000000110 -0.000000059 -0.000000686 28 6 0.000000163 -0.000000575 -0.000001152 29 6 -0.000000095 -0.000000002 -0.000000732 30 6 0.000000007 -0.000000232 -0.000001023 31 6 -0.000000414 -0.000000299 -0.000000881 32 1 0.000000023 -0.000000146 -0.000000338 33 1 0.000000322 -0.000000347 0.000000359 34 1 0.000000408 -0.000000447 0.000000410 35 1 -0.000000432 0.000000451 -0.000000573 36 1 -0.000000375 0.000000501 -0.000000467 37 1 -0.000000341 0.000000205 -0.000000913 38 1 -0.000000115 0.000000395 0.000000546 39 1 -0.000000444 0.000000890 0.000000456 40 1 0.000000037 0.000000142 0.000000603 41 1 -0.000000541 0.000001258 0.000000746 42 1 0.000000590 -0.000000384 0.000001129 43 1 0.000000457 -0.000001228 -0.000000829 44 1 0.000000138 0.000000528 0.000001695 45 1 0.000000282 -0.000000993 -0.000001130 46 1 -0.000000225 0.000000141 -0.000000467 47 1 0.000000162 -0.000000863 -0.000001252 48 1 -0.000000335 0.000000278 -0.000000591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001695 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000064 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= 3.59D-11 DEPred=-1.43D-11 R=-2.51D+00 Trust test=-2.51D+00 RLast= 8.73D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-9.45359815D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002960 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 -0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 -0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 -0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59495 0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 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-0.00560 0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.600183D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748931 -1.664383 2.622768 2 9 0 -3.555852 -0.969132 1.768334 3 9 0 -6.961810 -0.892985 -1.449290 4 8 0 -0.770952 0.251602 -1.224661 5 7 0 -2.109165 1.983783 0.749152 6 7 0 1.548944 -1.080070 0.259548 7 7 0 -1.832923 2.689722 -0.368483 8 7 0 -3.694826 3.487523 0.625658 9 7 0 8.590537 0.979978 -1.725810 10 6 0 -1.492860 -0.226079 -0.115077 11 6 0 -0.877928 -1.596624 0.293739 12 6 0 -1.355129 0.789131 1.047532 13 6 0 -2.971500 -0.419445 -0.464914 14 6 0 -0.803465 -2.546275 -0.903100 15 6 0 0.481908 -1.425982 0.908977 16 6 0 -3.932427 -0.776906 0.480843 17 6 0 -3.422346 -0.231622 -1.772449 18 6 0 2.645811 -0.977204 1.082635 19 6 0 -5.275401 -0.941795 0.182405 20 6 0 -4.759809 -0.387367 -2.124197 21 6 0 -3.227292 2.461600 1.316817 22 6 0 2.399120 -1.256205 2.404360 23 6 0 -5.667102 -0.739843 -1.134733 24 6 0 3.931036 -0.573822 0.499592 25 6 0 -2.812055 3.580254 -0.395601 26 6 0 5.129827 -0.655448 1.223763 27 6 0 3.964132 -0.089754 -0.816952 28 6 0 6.329466 -0.255653 0.656737 29 6 0 5.158996 0.311260 -1.394572 30 6 0 6.349585 0.232038 -0.658459 31 6 0 7.584886 0.644208 -1.247516 32 1 0 -1.542632 -2.019847 1.054480 33 1 0 -0.300451 1.052196 1.158491 34 1 0 -1.726032 0.385124 1.988284 35 1 0 -0.126060 -2.143089 -1.657141 36 1 0 -1.792343 -2.676697 -1.350658 37 1 0 -0.432890 -3.524750 -0.586519 38 1 0 -0.969628 1.204771 -1.298559 39 1 0 -2.689632 0.037799 -2.525143 40 1 0 -5.988798 -1.215300 0.951088 41 1 0 -5.101275 -0.239678 -3.142959 42 1 0 -3.649766 2.040189 2.217965 43 1 0 3.081133 -1.233114 3.242841 44 1 0 -2.880771 4.322624 -1.178462 45 1 0 5.131359 -1.046977 2.236294 46 1 0 3.035155 -0.032145 -1.374392 47 1 0 7.254498 -0.322836 1.220376 48 1 0 5.179393 0.688045 -2.412254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443489 0.000000 3 F 8.753984 4.686091 0.000000 4 O 4.558920 4.266600 6.299782 0.000000 5 N 4.998827 3.442578 6.054511 2.947406 0.000000 6 N 2.562469 5.324255 8.682630 3.059109 4.796736 7 N 5.879778 4.574022 6.348969 2.793788 1.350469 8 N 7.090668 4.602911 5.845292 4.737499 2.188791 9 N 9.348452 12.788387 15.667161 9.403146 11.027995 10 C 3.819704 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367643 2.394353 3.813484 12 C 3.595576 2.907615 6.363844 2.406878 1.443882 13 C 4.992521 2.372978 4.137125 2.422794 2.827204 14 C 3.952140 4.147238 6.399758 2.816483 4.995620 15 C 1.750776 4.153398 7.826521 2.989374 4.285522 16 C 5.224038 1.355136 3.593890 3.736508 3.319288 17 C 6.226580 3.619239 3.615195 2.750176 3.604294 18 C 2.538183 6.239461 9.936000 4.302075 5.611457 19 C 6.539884 2.339395 2.347080 4.867658 4.348018 20 C 7.383134 4.115794 2.357955 4.138650 4.572133 21 C 5.877040 3.475880 5.731597 4.168549 1.341924 22 C 1.713894 5.995718 10.129637 5.049023 5.793260 23 C 7.492602 3.596909 1.341143 4.996332 4.860667 24 C 3.977812 7.603911 11.070415 5.075733 6.564118 25 C 7.021210 5.092422 6.191978 3.991661 2.086440 26 C 4.708228 8.708385 12.385851 6.452651 7.719702 27 C 4.964740 8.000448 10.973661 4.764848 6.605844 28 C 6.082119 9.973175 13.472177 7.362941 8.731215 29 C 6.284175 9.359058 12.180604 5.932682 7.760093 30 C 6.762410 10.268877 13.382239 7.143040 8.752168 31 C 8.187733 11.653938 14.629082 8.365088 9.987781 32 H 2.799490 2.380472 6.075045 3.308996 4.055027 33 H 3.259619 3.880118 7.413363 2.557682 2.075297 34 H 3.275438 2.287057 6.392483 3.354552 2.058628 35 H 4.394586 4.987538 6.952225 2.517434 5.172429 36 H 4.823999 3.969113 5.469437 3.103877 5.121490 37 H 3.893223 4.672196 7.092063 3.844782 5.910825 38 H 5.153862 4.562920 6.350555 0.976454 2.469519 39 H 6.420446 4.494240 4.502813 2.327723 3.852895 40 H 6.956521 2.578316 2.610068 5.840513 5.032540 41 H 8.336564 5.200119 2.599406 4.761608 5.389344 42 H 5.765090 3.044175 5.746468 4.830971 2.129329 43 H 2.451459 6.803928 11.090198 6.082887 6.595916 44 H 7.966702 6.094426 6.628031 4.585487 3.127499 45 H 4.442547 8.700155 12.643258 6.964323 7.988885 46 H 4.885520 7.361796 10.034239 3.819605 5.919242 47 H 6.788877 10.843507 14.476036 8.409283 9.655089 48 H 7.107345 9.824870 12.281521 6.083376 8.049628 6 7 8 9 10 6 N 0.000000 7 N 5.103213 0.000000 8 N 6.963769 2.256432 0.000000 9 N 7.600623 10.649605 12.757246 0.000000 10 C 3.181544 2.946482 4.380432 10.282215 0.000000 11 C 2.481472 4.441094 5.821825 10.018447 1.556813 12 C 3.542382 2.417774 3.596315 10.326864 1.549607 13 C 4.625548 3.312488 4.120309 11.714476 1.531716 14 C 3.005884 5.362953 6.863220 10.067700 2.545497 15 C 1.296140 4.891765 6.455068 8.858929 2.527481 16 C 5.494207 4.140867 4.273497 12.836689 2.570995 17 C 5.437151 3.609936 4.433644 12.073918 2.543586 18 C 1.375198 5.967507 7.768287 6.859861 4.373477 19 C 6.826182 5.034089 4.723722 14.127942 3.861135 20 C 6.779561 4.595397 4.869360 13.426097 3.838689 21 C 6.039345 2.199213 1.322424 12.292838 3.504596 22 C 2.313879 6.416322 7.924829 7.771259 4.749340 23 C 7.357385 5.200960 4.985928 14.373150 4.327580 24 C 2.447093 6.680381 8.640844 5.392371 5.469679 25 C 6.416085 1.323813 1.353091 11.770725 4.038210 26 C 3.732657 7.887033 9.767110 4.832299 6.770290 27 C 2.823598 6.444568 8.575411 4.834664 5.503633 28 C 4.867320 8.737901 10.700410 3.509381 7.860366 29 C 4.207658 7.456331 9.620818 3.511748 6.795074 30 C 5.060683 8.548552 10.636604 2.592396 7.874585 31 C 6.455770 9.677394 11.782408 1.163117 9.189412 32 H 3.327603 4.928401 5.928487 10.927492 2.141949 33 H 2.962250 2.713229 4.211473 9.347410 2.162823 34 H 3.982561 3.298021 3.918900 10.980890 2.202740 35 H 2.758505 5.284892 7.046350 9.259445 2.814433 36 H 4.038092 5.455710 6.747064 11.014364 2.760775 37 H 3.258827 6.373954 7.828255 10.149521 3.496716 38 H 3.740508 1.953305 4.042311 9.572347 1.929180 39 H 5.193233 3.523894 4.778970 11.347636 2.703759 40 H 7.570606 5.853354 5.242590 14.984726 4.725327 41 H 7.517229 5.192420 5.483849 13.818885 4.710510 42 H 6.371656 3.226844 2.152265 12.903582 3.902729 43 H 3.357240 7.251086 8.663007 7.742015 5.762911 44 H 7.132977 2.102480 2.148239 11.960927 4.873170 45 H 4.091737 8.321599 10.052730 5.636730 7.076942 46 H 2.444735 5.667327 7.853719 5.657752 4.703871 47 H 5.835233 9.704700 11.608628 3.487454 8.849242 48 H 4.841995 7.573393 9.788654 3.491752 7.115589 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881080 3.850548 2.488145 0.000000 16 C 3.168108 3.068562 1.394853 3.851801 4.482292 17 C 3.550554 3.642474 1.395775 3.601656 4.884643 18 C 3.663710 4.373635 5.853220 4.278157 2.216762 19 C 4.447356 4.371852 2.449455 4.873489 5.823139 20 C 4.730510 4.799569 2.439733 4.669542 6.144466 21 C 4.799520 2.524810 3.397119 5.990141 5.388672 22 C 3.912754 4.485394 6.146256 4.781226 2.437354 23 C 5.070582 5.068842 2.795994 5.193440 6.515970 24 C 4.920836 5.486475 6.971306 5.317294 3.576347 25 C 5.569210 3.463471 4.003476 6.467329 6.133066 26 C 6.151737 6.646240 8.278818 6.580481 4.721860 27 C 5.191323 5.704671 6.952382 5.363944 4.109771 28 C 7.340061 7.765133 9.369787 7.652368 5.968855 29 C 6.552470 6.973238 8.216031 6.630082 5.495407 30 C 7.515825 7.910966 9.345829 7.677565 6.295675 31 C 8.889095 9.231041 10.638662 8.981216 7.706390 32 H 1.095297 2.815238 2.628976 2.157688 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610691 34 H 2.741913 1.088946 2.866479 4.219518 3.052868 35 H 2.160986 4.174180 3.533961 1.090877 2.732916 36 H 2.169506 4.237268 2.696320 1.093251 3.441287 37 H 2.165775 4.704276 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709342 3.775492 3.728408 39 H 3.728232 3.887082 2.129099 3.586933 4.898418 40 H 5.167060 5.049548 3.426738 5.665438 6.474271 41 H 5.611493 5.714217 3.426394 5.367357 6.999816 42 H 4.961063 2.863637 3.702389 6.235233 5.549641 43 H 4.950101 5.346894 7.144500 5.831237 3.498585 44 H 6.419989 4.446145 4.796311 7.181420 6.979361 45 H 6.339334 6.845361 8.564266 6.879377 4.850033 46 H 4.532380 5.080826 6.087450 4.612805 3.698057 47 H 8.283571 8.682858 10.364390 8.624593 6.868907 48 H 7.016641 7.394614 8.453149 6.966560 6.129115 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785608 7.972281 0.000000 20 C 2.760894 1.391686 8.091655 2.427681 0.000000 21 C 3.418185 4.103054 6.809813 4.130949 4.722901 22 C 6.634616 7.237746 1.373191 7.995887 8.515455 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866107 7.703992 1.467808 9.219246 9.080188 25 C 4.583473 4.098605 7.262499 5.181804 4.745925 26 C 9.093466 9.071746 2.508741 10.461128 10.444405 27 C 8.031941 7.449373 2.476685 9.332398 8.826359 28 C 10.276628 10.049844 3.777743 11.634807 11.433415 29 C 9.346403 8.606796 3.756700 10.627024 9.970112 30 C 10.394025 9.846147 4.267508 11.714318 11.222776 31 C 11.732659 11.054492 5.696758 13.036375 12.418705 32 H 2.754103 3.837005 4.316358 3.981994 4.808244 33 H 4.122629 4.470440 3.578363 5.447832 5.721386 34 H 2.913910 4.171447 4.667884 4.197611 5.168466 35 H 4.574479 3.812152 4.068037 5.598459 4.977181 36 H 3.397581 2.968706 5.339139 4.182327 3.826911 37 H 4.575660 4.603040 4.330642 5.541914 5.561462 38 H 3.983904 2.881601 4.847937 5.033953 4.193097 39 H 3.353242 1.084438 6.520218 3.869964 2.151083 40 H 2.154526 3.869361 8.638892 1.083796 3.413687 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321674 4.597417 7.073042 3.959599 5.097018 43 H 7.551608 8.273534 2.218442 8.904089 9.539432 44 H 5.464840 4.624638 7.983974 5.941408 5.158412 45 H 9.236166 9.481598 2.741122 10.608025 10.829782 46 H 7.248707 6.472832 2.661147 8.503906 7.838996 47 H 11.220534 11.088748 4.656949 12.588045 12.471324 48 H 9.671677 8.674390 4.626699 10.894556 10.001361 21 22 23 24 25 21 C 0.000000 22 C 6.830911 0.000000 23 C 4.712962 8.823591 0.000000 24 C 7.818139 2.537824 9.737702 0.000000 25 C 2.087147 7.641168 5.230760 7.970381 0.000000 26 C 8.919982 3.035042 11.051846 1.402920 9.145326 27 C 7.923317 3.766526 9.658378 1.403105 7.717719 28 C 9.957450 4.416210 12.139253 2.424540 9.969403 29 C 9.072233 4.950328 10.880107 2.424689 8.673056 30 C 10.029419 5.215544 12.065330 2.799978 9.757832 31 C 11.259748 6.621174 13.324546 4.229256 10.837089 32 H 4.794817 4.235886 4.841728 5.688579 5.922441 33 H 3.252366 3.764119 6.105017 4.580782 3.887728 34 H 2.648849 4.459143 5.152749 5.927748 4.131732 35 H 6.298034 4.864040 5.739787 4.855319 6.446914 36 H 5.964612 5.803992 4.337256 6.372015 6.411036 37 H 6.875155 4.702332 5.954261 5.378797 7.495195 38 H 3.676528 5.578214 5.086711 5.514820 3.138915 39 H 4.574335 7.202072 3.376877 7.304542 4.135084 40 H 4.612945 8.512980 2.163376 9.950801 5.907843 41 H 5.540605 9.384135 2.145529 9.744868 5.232626 42 H 1.080805 6.891297 4.799876 8.200879 3.147107 43 H 7.560206 1.081076 9.794800 2.946593 8.434241 44 H 3.132077 8.475683 5.778765 8.555218 1.081067 45 H 9.111674 2.745388 11.316578 2.163513 9.562215 46 H 7.258072 4.022664 8.734274 2.146586 6.942428 47 H 10.845751 5.084063 13.141089 3.409975 10.917004 48 H 9.366100 5.891502 11.014417 3.410213 8.734700 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812631 6.127966 8.077159 7.506246 8.384047 33 H 5.692822 4.836641 6.776284 6.072288 6.942403 34 H 6.976394 6.361825 8.189912 7.671556 8.499663 35 H 6.175519 4.653147 7.112683 5.833060 6.969403 36 H 7.656992 6.333571 8.709470 7.566435 8.673574 37 H 6.515660 5.584451 7.613286 6.829137 7.753747 38 H 6.857540 5.123448 7.696284 6.194159 7.411263 39 H 8.699357 6.870717 9.568417 7.934351 9.231993 40 H 11.136049 10.171215 12.359093 11.493729 12.526816 41 H 11.131781 9.360255 12.045737 10.422741 11.726784 42 H 9.237756 8.468696 10.358253 9.676461 10.560788 43 H 2.933857 4.309161 4.265563 5.311139 5.296186 44 H 9.732500 8.151838 10.447825 8.987524 10.109539 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395079 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254324 3.315311 0.000000 34 H 9.860564 2.586409 1.779276 0.000000 35 H 8.209477 3.061822 4.262399 4.716025 0.000000 36 H 9.948441 2.505693 4.735633 4.530748 1.776280 37 H 9.061007 2.487798 4.900106 4.856844 1.774644 38 H 8.573013 4.032777 2.551112 3.470922 3.471074 39 H 10.371393 4.285233 4.506257 4.628194 3.475860 40 H 13.875753 4.519555 6.127140 4.669936 6.483467 41 H 12.857396 5.783722 6.574140 6.173515 5.530225 42 H 11.839583 4.719916 3.649181 2.548087 6.703191 43 H 6.631095 5.175623 4.582823 5.225079 5.926547 44 H 11.093489 6.855917 4.776515 5.183204 7.044360 45 H 4.584412 6.847285 5.922225 7.009724 6.633307 46 H 4.601479 5.550361 4.326379 5.843851 3.811733 47 H 2.671109 8.960852 7.679310 9.041063 8.128104 48 H 2.673002 8.033464 6.550689 8.193985 6.060804 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968044 4.812843 0.000000 39 H 3.090798 4.641434 2.413451 0.000000 40 H 5.004393 6.210146 6.009136 4.953679 0.000000 41 H 4.483351 6.254670 4.749605 2.504937 4.301250 42 H 6.199525 7.012986 4.499667 5.237222 4.204076 43 H 6.850908 5.680136 6.555628 8.257517 9.355004 44 H 7.085537 8.241590 3.658948 4.495532 6.698016 45 H 7.966171 6.713307 7.401864 9.220408 11.195445 46 H 5.504449 4.984613 4.192134 5.839717 9.393584 47 H 9.695165 8.521330 8.735838 10.632248 13.276065 48 H 7.813679 7.251115 6.270389 7.896652 11.817922 41 42 43 44 45 41 H 0.000000 42 H 6.003680 0.000000 43 H 10.426752 7.554462 0.000000 44 H 5.441000 4.163721 9.271378 0.000000 45 H 11.588567 9.308012 2.291552 10.231686 0.000000 46 H 8.329008 7.866877 4.771087 7.348508 4.296628 47 H 13.103844 11.201877 4.726092 11.404315 2.462558 48 H 10.348271 10.060878 6.330375 8.927410 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864665 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3653515172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3110075590 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= -0.000001 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3374 3160. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3433 3159. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000483 -0.000001570 -0.000000639 2 9 0.000000196 -0.000000292 0.000000520 3 9 -0.000000333 0.000000895 0.000000865 4 8 -0.000000418 0.000000291 0.000000094 5 7 0.000000148 -0.000000112 0.000000712 6 7 0.000000096 -0.000000633 -0.000000473 7 7 0.000000341 0.000000402 0.000001444 8 7 0.000000616 0.000000591 0.000001720 9 7 -0.000000324 -0.000000168 -0.000001027 10 6 -0.000000038 0.000000156 0.000000459 11 6 0.000000056 -0.000000011 -0.000000456 12 6 0.000000279 -0.000000072 0.000000338 13 6 0.000000170 0.000000415 0.000000161 14 6 -0.000000356 0.000000289 -0.000000499 15 6 -0.000000036 0.000000352 -0.000000406 16 6 0.000000057 0.000000094 0.000000499 17 6 -0.000000346 0.000000774 0.000000394 18 6 0.000000182 -0.000000764 -0.000000649 19 6 -0.000000361 0.000000319 0.000000349 20 6 -0.000000523 0.000000882 0.000000745 21 6 0.000000559 -0.000000378 0.000001100 22 6 0.000000176 -0.000000307 -0.000000709 23 6 0.000000126 0.000000776 0.000000785 24 6 0.000000005 -0.000000544 -0.000000812 25 6 -0.000000153 -0.000000184 0.000001294 26 6 0.000000283 -0.000000673 -0.000001038 27 6 -0.000000170 -0.000000036 -0.000000673 28 6 -0.000000035 -0.000000719 -0.000001069 29 6 -0.000000207 0.000000030 -0.000000667 30 6 -0.000000103 -0.000000298 -0.000000888 31 6 0.000000080 -0.000000098 -0.000001165 32 1 0.000000052 -0.000000302 -0.000000271 33 1 0.000000206 -0.000000273 0.000000381 34 1 0.000000278 -0.000000493 0.000000413 35 1 -0.000000375 0.000000507 -0.000000590 36 1 -0.000000419 0.000000507 -0.000000458 37 1 -0.000000326 0.000000175 -0.000000969 38 1 -0.000000104 0.000000492 0.000000481 39 1 -0.000000325 0.000000929 0.000000481 40 1 0.000000151 0.000000133 0.000000695 41 1 -0.000000479 0.000001254 0.000000815 42 1 0.000000393 -0.000000394 0.000001282 43 1 0.000000455 -0.000001063 -0.000000859 44 1 0.000000099 0.000000545 0.000001779 45 1 0.000000306 -0.000001059 -0.000001084 46 1 -0.000000202 0.000000189 -0.000000516 47 1 0.000000194 -0.000000903 -0.000001224 48 1 -0.000000355 0.000000349 -0.000000666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001779 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000369 RMS 0.000000091 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= -4.55D-12 DEPred=-2.60D-11 R= 1.75D-01 Trust test= 1.75D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-1.87800229D-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= 2.19664416D-03 Quartic linear search produced a step of -0.42226. Iteration 1 RMS(Cart)= 0.00000634 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 -0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 -0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 -0.00000 0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 -0.00000 0.00000 1.84523 R7 2.55202 -0.00000 -0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 0.00000 2.72854 R9 2.53587 -0.00000 -0.00000 0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 -0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 -0.00000 0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 -0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 -0.00000 0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 0.00000 -0.00000 0.00000 0.00000 2.92833 R18 2.89452 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 -0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 -0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59496 -0.00000 -0.00000 0.00000 -0.00000 2.59496 R33 2.77375 -0.00000 -0.00000 0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 -0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 -0.00000 0.00000 -0.00000 2.04808 R36 2.62288 -0.00000 -0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 -0.00000 -0.00000 -0.00000 2.04954 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 0.00000 2.04294 R40 2.65114 0.00000 -0.00000 0.00000 0.00000 2.65114 R41 2.65148 0.00000 -0.00000 0.00000 0.00000 2.65148 R42 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 -0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 0.00000 0.00000 -0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 0.00000 0.00000 -0.00000 0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 -0.00000 0.00000 2.05093 R49 2.64942 0.00000 0.00000 -0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 -0.00000 0.00000 2.70095 A1 1.56047 -0.00000 -0.00000 0.00000 -0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A4 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 0.00000 0.00000 -0.00000 0.00000 2.26832 A6 1.95702 0.00000 -0.00000 0.00000 0.00000 1.95702 A7 1.78985 0.00000 -0.00000 0.00000 0.00000 1.78985 A8 1.78952 -0.00000 -0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 -0.00000 -0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 -0.00000 -0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 0.00000 0.00000 -0.00000 0.00000 1.90726 A14 1.91757 -0.00000 -0.00000 0.00000 -0.00000 1.91757 A15 1.93940 -0.00000 -0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 -0.00000 0.00000 -0.00000 -0.00000 1.92505 A19 1.91038 0.00000 -0.00000 -0.00000 -0.00000 1.91038 A20 1.88471 -0.00000 -0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 0.00000 0.00000 0.00000 0.00000 1.91835 A22 1.90272 -0.00000 -0.00000 -0.00000 -0.00000 1.90272 A23 1.88349 -0.00000 -0.00000 0.00000 -0.00000 1.88349 A24 1.89623 0.00000 0.00000 -0.00000 0.00000 1.89623 A25 1.95500 -0.00000 -0.00000 0.00000 -0.00000 1.95500 A26 1.90749 0.00000 0.00000 -0.00000 0.00000 1.90749 A27 2.14424 0.00000 0.00000 0.00000 0.00000 2.14424 A28 2.10457 -0.00000 -0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 0.00000 0.00000 0.00000 0.00000 2.03435 A30 1.91942 -0.00000 -0.00000 -0.00000 -0.00000 1.91942 A31 1.92874 -0.00000 -0.00000 -0.00000 -0.00000 1.92874 A32 1.92369 0.00000 0.00000 0.00000 0.00000 1.92369 A33 1.89949 0.00000 0.00000 -0.00000 0.00000 1.89949 A34 1.89705 -0.00000 -0.00000 0.00000 -0.00000 1.89705 A35 1.89485 -0.00000 -0.00000 0.00000 0.00000 1.89485 A36 1.98367 -0.00000 -0.00000 -0.00000 -0.00000 1.98367 A37 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A38 2.17768 -0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04553 -0.00000 -0.00000 -0.00000 -0.00000 2.04553 A41 2.15578 -0.00000 -0.00000 -0.00000 -0.00000 2.15577 A42 2.13192 -0.00000 -0.00000 0.00000 -0.00000 2.13192 A43 2.05488 -0.00000 -0.00000 -0.00000 -0.00000 2.05488 A44 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637 A45 2.00160 -0.00000 0.00000 -0.00000 0.00000 2.00160 A46 2.07282 -0.00000 0.00000 -0.00000 -0.00000 2.07282 A47 2.20865 0.00000 -0.00000 0.00000 0.00000 2.20865 A48 2.04913 -0.00000 -0.00000 0.00000 -0.00000 2.04913 A49 2.11211 -0.00000 -0.00000 -0.00000 -0.00000 2.11211 A50 2.12194 0.00000 0.00000 -0.00000 0.00000 2.12194 A51 2.06741 0.00000 -0.00000 -0.00000 -0.00000 2.06741 A52 2.12322 -0.00000 -0.00000 -0.00000 -0.00000 2.12322 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 1.92807 -0.00000 -0.00000 0.00000 0.00000 1.92807 A55 2.14072 0.00000 0.00000 0.00000 0.00000 2.14072 A56 2.21437 -0.00000 -0.00000 -0.00000 -0.00000 2.21437 A57 1.92199 0.00000 -0.00000 0.00000 -0.00000 1.92199 A58 2.11025 0.00000 0.00000 -0.00000 0.00000 2.11025 A59 2.25088 -0.00000 -0.00000 0.00000 -0.00000 2.25088 A60 2.06926 -0.00000 -0.00000 -0.00000 -0.00000 2.06926 A61 2.08615 -0.00000 -0.00000 0.00000 -0.00000 2.08615 A62 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A63 2.12607 0.00000 -0.00000 0.00000 -0.00000 2.12607 A64 2.08080 -0.00000 0.00000 -0.00000 0.00000 2.08080 A65 2.07631 -0.00000 0.00000 -0.00000 0.00000 2.07631 A66 2.00532 0.00000 0.00000 0.00000 0.00000 2.00532 A67 2.12209 0.00000 0.00000 -0.00000 0.00000 2.12209 A68 2.15574 -0.00000 -0.00000 -0.00000 -0.00000 2.15574 A69 2.10797 0.00000 -0.00000 0.00000 -0.00000 2.10797 A70 2.09860 0.00000 -0.00000 0.00000 -0.00000 2.09860 A71 2.07653 -0.00000 0.00000 -0.00000 0.00000 2.07653 A72 2.10719 -0.00000 -0.00000 0.00000 -0.00000 2.10719 A73 2.07171 0.00000 0.00000 -0.00000 0.00000 2.07171 A74 2.10427 -0.00000 -0.00000 -0.00000 -0.00000 2.10427 A75 2.09013 0.00000 -0.00000 0.00000 0.00000 2.09013 A76 2.10304 -0.00000 -0.00000 -0.00000 -0.00000 2.10304 A77 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A78 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10278 -0.00000 -0.00000 -0.00000 -0.00000 2.10278 A80 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A81 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A82 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A83 2.09586 -0.00000 -0.00000 0.00000 -0.00000 2.09586 A84 3.14073 -0.00000 -0.00000 0.00000 0.00000 3.14073 A85 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D1 0.00525 0.00000 0.00001 0.00000 0.00001 0.00526 D2 -3.12107 0.00000 0.00000 0.00000 0.00000 -3.12107 D3 -0.00477 -0.00000 -0.00001 -0.00000 -0.00001 -0.00478 D4 3.12495 -0.00000 -0.00000 0.00000 -0.00000 3.12494 D5 -2.84355 -0.00000 0.00000 -0.00000 0.00000 -2.84355 D6 -0.75946 0.00000 0.00000 -0.00000 0.00000 -0.75946 D7 1.35325 -0.00000 0.00000 -0.00000 0.00000 1.35325 D8 3.00371 -0.00000 0.00000 -0.00000 -0.00000 3.00371 D9 0.01494 -0.00000 -0.00000 -0.00000 -0.00000 0.01494 D10 -1.01661 -0.00000 0.00000 -0.00000 -0.00000 -1.01661 D11 1.06003 0.00000 0.00000 -0.00000 0.00000 1.06003 D12 3.12998 -0.00000 0.00000 -0.00000 -0.00000 3.12998 D13 1.93669 0.00000 0.00001 -0.00000 0.00000 1.93669 D14 -2.26986 0.00000 0.00001 -0.00000 0.00000 -2.26986 D15 -0.19991 0.00000 0.00001 -0.00000 0.00000 -0.19991 D16 -0.02239 -0.00000 0.00000 -0.00000 -0.00000 -0.02239 D17 3.12538 0.00000 0.00000 0.00000 0.00000 3.12538 D18 -2.99072 -0.00000 -0.00001 0.00000 -0.00000 -2.99073 D19 0.15704 0.00000 -0.00000 0.00000 -0.00000 0.15704 D20 -0.00413 -0.00000 -0.00000 -0.00000 -0.00001 -0.00414 D21 3.12163 -0.00000 0.00000 0.00000 0.00000 3.12163 D22 0.00032 -0.00000 -0.00000 0.00000 0.00000 0.00032 D23 -3.12624 0.00000 0.00000 0.00000 0.00000 -3.12624 D24 -0.00315 0.00000 0.00000 0.00000 0.00001 -0.00315 D25 3.13091 -0.00000 0.00000 -0.00000 -0.00000 3.13091 D26 0.01887 0.00000 0.00000 0.00000 0.00000 0.01888 D27 -3.12921 0.00000 0.00000 0.00000 0.00000 -3.12921 D28 -0.00968 -0.00000 -0.00000 -0.00000 -0.00001 -0.00969 D29 3.13961 0.00000 0.00000 0.00000 0.00000 3.13961 D30 -0.91732 0.00000 0.00000 0.00000 0.00000 -0.91732 D31 1.23694 0.00000 0.00000 0.00000 0.00000 1.23694 D32 -2.99583 0.00000 0.00000 0.00000 0.00000 -2.99583 D33 -2.98712 -0.00000 -0.00000 0.00000 0.00000 -2.98712 D34 -0.83286 -0.00000 0.00000 0.00000 0.00000 -0.83285 D35 1.21756 0.00000 0.00000 0.00000 0.00000 1.21756 D36 1.18781 -0.00000 -0.00000 0.00000 0.00000 1.18781 D37 -2.94111 -0.00000 -0.00000 0.00000 0.00000 -2.94111 D38 -0.89070 -0.00000 0.00000 0.00000 0.00000 -0.89070 D39 1.24339 -0.00000 -0.00000 -0.00000 -0.00000 1.24339 D40 -0.83723 -0.00000 -0.00000 0.00000 -0.00000 -0.83723 D41 -2.94613 -0.00000 -0.00000 0.00000 -0.00000 -2.94613 D42 -2.98317 -0.00000 -0.00000 0.00000 -0.00000 -2.98317 D43 1.21939 -0.00000 -0.00000 0.00000 -0.00000 1.21939 D44 -0.88950 -0.00000 -0.00000 0.00000 -0.00000 -0.88950 D45 -0.88111 0.00000 -0.00000 0.00000 -0.00000 -0.88111 D46 -2.96173 0.00000 -0.00000 0.00000 -0.00000 -2.96174 D47 1.21255 0.00000 -0.00000 0.00000 -0.00000 1.21255 D48 -3.04562 -0.00000 -0.00000 0.00000 -0.00000 -3.04562 D49 0.08833 -0.00000 -0.00000 0.00000 -0.00000 0.08833 D50 1.16823 0.00000 -0.00000 0.00000 0.00000 1.16823 D51 -1.98101 0.00000 -0.00000 0.00000 0.00000 -1.98100 D52 -0.94311 -0.00000 -0.00000 0.00000 -0.00000 -0.94311 D53 2.19084 -0.00000 -0.00000 0.00000 -0.00000 2.19084 D54 1.11654 0.00000 -0.00000 0.00000 0.00000 1.11654 D55 -0.98093 0.00000 -0.00000 0.00000 0.00000 -0.98093 D56 -3.07539 0.00000 -0.00000 0.00000 0.00000 -3.07539 D57 -1.04882 -0.00000 -0.00000 -0.00000 -0.00000 -1.04883 D58 3.13688 -0.00000 -0.00000 -0.00000 -0.00000 3.13688 D59 1.04243 -0.00000 -0.00000 -0.00000 -0.00000 1.04243 D60 -3.12007 0.00000 0.00000 0.00000 0.00000 -3.12007 D61 1.06564 0.00000 0.00000 0.00000 0.00000 1.06564 D62 -1.02881 0.00000 -0.00000 0.00000 0.00000 -1.02881 D63 1.88619 0.00000 0.00000 0.00001 0.00001 1.88620 D64 -1.23837 0.00000 0.00000 0.00000 0.00000 -1.23837 D65 -2.23458 0.00000 0.00000 0.00000 0.00001 -2.23457 D66 0.92404 -0.00000 0.00000 0.00000 0.00000 0.92404 D67 -0.14772 0.00000 0.00000 0.00000 0.00001 -0.14771 D68 3.01090 -0.00000 -0.00000 0.00000 0.00000 3.01090 D69 -0.00382 0.00000 -0.00000 0.00000 -0.00000 -0.00382 D70 3.12942 -0.00000 -0.00000 0.00000 -0.00000 3.12942 D71 -3.13806 0.00000 0.00000 0.00000 0.00000 -3.13806 D72 -0.00482 0.00000 0.00000 -0.00000 0.00000 -0.00482 D73 -3.13185 -0.00000 0.00000 -0.00000 0.00000 -3.13185 D74 0.01679 -0.00000 0.00000 -0.00000 0.00000 0.01679 D75 0.00257 -0.00000 -0.00000 -0.00000 -0.00000 0.00257 D76 -3.13198 -0.00000 -0.00000 -0.00000 -0.00000 -3.13198 D77 3.13659 -0.00000 -0.00000 -0.00000 -0.00000 3.13659 D78 -0.00234 -0.00000 -0.00000 -0.00000 -0.00000 -0.00234 D79 0.00318 0.00000 -0.00000 0.00000 0.00000 0.00318 D80 -3.13574 0.00000 -0.00000 0.00000 -0.00000 -3.13574 D81 0.00111 0.00000 0.00000 0.00000 0.00000 0.00112 D82 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D83 3.13550 0.00000 0.00000 0.00000 0.00000 3.13550 D84 -0.00688 0.00000 0.00000 0.00000 0.00000 -0.00688 D85 0.00363 0.00000 0.00000 0.00000 0.00001 0.00364 D86 -3.12485 0.00000 0.00000 -0.00000 0.00000 -3.12485 D87 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D88 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D89 -2.95863 0.00000 0.00002 -0.00002 0.00000 -2.95863 D90 0.18577 0.00000 0.00002 -0.00002 0.00000 0.18577 D91 0.19997 0.00000 0.00002 -0.00002 0.00001 0.19997 D92 -2.93882 0.00000 0.00002 -0.00002 0.00001 -2.93881 D93 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D94 0.00085 -0.00000 -0.00000 -0.00000 -0.00000 0.00085 D95 -0.00239 -0.00000 0.00000 -0.00000 0.00000 -0.00239 D96 3.13976 -0.00000 0.00000 -0.00000 0.00000 3.13976 D97 3.13924 -0.00000 -0.00000 -0.00000 -0.00000 3.13924 D98 -0.00291 -0.00000 -0.00000 -0.00000 -0.00000 -0.00291 D99 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D100 3.13945 0.00000 0.00000 0.00000 0.00000 3.13945 D101 -3.12983 0.00000 0.00000 -0.00000 0.00000 -3.12983 D102 0.02595 0.00000 0.00000 -0.00000 0.00000 0.02595 D103 0.00896 -0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11844 0.00000 0.00000 -0.00000 0.00000 -3.11844 D105 3.13140 -0.00000 -0.00000 0.00000 -0.00000 3.13140 D106 -0.00692 -0.00000 -0.00000 0.00000 -0.00000 -0.00692 D107 -0.00746 -0.00000 -0.00000 0.00000 -0.00000 -0.00746 D108 3.13740 0.00000 -0.00000 0.00000 0.00000 3.13741 D109 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13922 D111 3.12324 0.00000 -0.00000 0.00000 0.00000 3.12324 D112 -0.01164 -0.00000 -0.00000 0.00000 -0.00000 -0.01164 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13818 D115 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D116 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D117 -0.00189 -0.00000 -0.00000 0.00000 -0.00000 -0.00189 D118 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D119 3.13304 -0.00000 -0.00000 0.00000 -0.00000 3.13304 D120 -0.00560 -0.00000 -0.00000 0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.314705D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748935 -1.664401 2.622766 2 9 0 -3.555854 -0.969129 1.768337 3 9 0 -6.961811 -0.892983 -1.449288 4 8 0 -0.770955 0.251597 -1.224663 5 7 0 -2.109162 1.983784 0.749148 6 7 0 1.548944 -1.080074 0.259549 7 7 0 -1.832918 2.689721 -0.368488 8 7 0 -3.694817 3.487531 0.625653 9 7 0 8.590532 0.979993 -1.725807 10 6 0 -1.492861 -0.226082 -0.115076 11 6 0 -0.877928 -1.596627 0.293741 12 6 0 -1.355128 0.789131 1.047530 13 6 0 -2.971501 -0.419447 -0.464913 14 6 0 -0.803467 -2.546278 -0.903099 15 6 0 0.481907 -1.425985 0.908978 16 6 0 -3.932428 -0.776905 0.480845 17 6 0 -3.422346 -0.231625 -1.772448 18 6 0 2.645811 -0.977210 1.082635 19 6 0 -5.275403 -0.941793 0.182407 20 6 0 -4.759810 -0.387369 -2.124195 21 6 0 -3.227287 2.461606 1.316812 22 6 0 2.399121 -1.256212 2.404360 23 6 0 -5.667103 -0.739842 -1.134731 24 6 0 3.931035 -0.573824 0.499593 25 6 0 -2.812049 3.580254 -0.395609 26 6 0 5.129827 -0.655454 1.223761 27 6 0 3.964129 -0.089748 -0.816948 28 6 0 6.329466 -0.255656 0.656735 29 6 0 5.158992 0.311271 -1.394568 30 6 0 6.349583 0.232044 -0.658457 31 6 0 7.584882 0.644219 -1.247513 32 1 0 -1.542632 -2.019850 1.054482 33 1 0 -0.300450 1.052196 1.158490 34 1 0 -1.726033 0.385127 1.988282 35 1 0 -0.126062 -2.143092 -1.657140 36 1 0 -1.792346 -2.676699 -1.350655 37 1 0 -0.432892 -3.524753 -0.586517 38 1 0 -0.969628 1.204766 -1.298562 39 1 0 -2.689631 0.037794 -2.525142 40 1 0 -5.988799 -1.215296 0.951091 41 1 0 -5.101275 -0.239681 -3.142957 42 1 0 -3.649762 2.040200 2.217962 43 1 0 3.081135 -1.233121 3.242840 44 1 0 -2.880763 4.322623 -1.178471 45 1 0 5.131361 -1.046990 2.236290 46 1 0 3.035151 -0.032136 -1.374387 47 1 0 7.254499 -0.322841 1.220373 48 1 0 5.179387 0.688062 -2.412248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443496 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558928 4.266601 6.299779 0.000000 5 N 4.998842 3.442580 6.054511 2.947406 0.000000 6 N 2.562469 5.324257 8.682631 3.059111 4.796736 7 N 5.879791 4.574025 6.348971 2.793788 1.350469 8 N 7.090683 4.602918 5.845300 4.737500 2.188791 9 N 9.348452 12.788386 15.667159 9.403145 11.027985 10 C 3.819711 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120813 6.367644 2.394352 3.813486 12 C 3.595590 2.907617 6.363843 2.406878 1.443882 13 C 4.992526 2.372978 4.137125 2.422792 2.827205 14 C 3.952136 4.147241 6.399758 2.816481 4.995620 15 C 1.750776 4.153400 7.826522 2.989376 4.285524 16 C 5.224044 1.355136 3.593890 3.736507 3.319290 17 C 6.226584 3.619240 3.615195 2.750173 3.604294 18 C 2.538183 6.239463 9.936001 4.302078 5.611459 19 C 6.539890 2.339395 2.347080 4.867656 4.348020 20 C 7.383138 4.115795 2.357955 4.138648 4.572133 21 C 5.877057 3.475885 5.731600 4.168550 1.341924 22 C 1.713894 5.995721 10.129638 5.049027 5.793265 23 C 7.492606 3.596909 1.341143 4.996330 4.860667 24 C 3.977812 7.603913 11.070415 5.075735 6.564116 25 C 7.021225 5.092425 6.191980 3.991660 2.086440 26 C 4.708228 8.708388 12.385851 6.452654 7.719702 27 C 4.964740 8.000447 10.973659 4.764847 6.605835 28 C 6.082118 9.973176 13.472177 7.362943 8.731213 29 C 6.284175 9.359056 12.180602 5.932680 7.760083 30 C 6.762410 10.268876 13.382238 7.143040 8.752160 31 C 8.187733 11.653937 14.629080 8.365087 9.987772 32 H 2.799489 2.380476 6.075047 3.308996 4.055030 33 H 3.259634 3.880119 7.413363 2.557684 2.075297 34 H 3.275454 2.287057 6.392482 3.354552 2.058628 35 H 4.394583 4.987540 6.952225 2.517431 5.172428 36 H 4.823996 3.969115 5.469437 3.103874 5.121489 37 H 3.893215 4.672199 7.092064 3.844780 5.910826 38 H 5.153872 4.562922 6.350552 0.976454 2.469519 39 H 6.420449 4.494241 4.502813 2.327720 3.852894 40 H 6.956526 2.578316 2.610068 5.840512 5.032541 41 H 8.336567 5.200119 2.599406 4.761605 5.389343 42 H 5.765107 3.044181 5.746473 4.830972 2.129329 43 H 2.451459 6.803931 11.090199 6.082891 6.595920 44 H 7.966716 6.094429 6.628034 4.585486 3.127499 45 H 4.442547 8.700158 12.643260 6.964327 7.988890 46 H 4.885520 7.361794 10.034237 3.819602 5.919230 47 H 6.788877 10.843509 14.476036 8.409285 9.655088 48 H 7.107345 9.824867 12.281517 6.083373 8.049613 6 7 8 9 10 6 N 0.000000 7 N 5.103213 0.000000 8 N 6.963769 2.256432 0.000000 9 N 7.600623 10.649592 12.757230 0.000000 10 C 3.181544 2.946483 4.380435 10.282212 0.000000 11 C 2.481473 4.441095 5.821829 10.018447 1.556813 12 C 3.542383 2.417774 3.596315 10.326857 1.549607 13 C 4.625548 3.312490 4.120315 11.714473 1.531715 14 C 3.005884 5.362952 6.863223 10.067703 2.545497 15 C 1.296140 4.891766 6.455071 8.858929 2.527482 16 C 5.494208 4.140869 4.273504 12.836687 2.570995 17 C 5.437151 3.609937 4.433650 12.073916 2.543586 18 C 1.375198 5.967508 7.768288 6.859862 4.373478 19 C 6.826184 5.034091 4.723730 14.127940 3.861135 20 C 6.779562 4.595398 4.869366 13.426095 3.838689 21 C 6.039346 2.199213 1.322424 12.292826 3.504598 22 C 2.313879 6.416325 7.924833 7.771259 4.749342 23 C 7.357385 5.200962 4.985935 14.373147 4.327580 24 C 2.447093 6.680378 8.640840 5.392371 5.469679 25 C 6.416085 1.323813 1.353091 11.770710 4.038210 26 C 3.732657 7.887032 9.767108 4.832299 6.770291 27 C 2.823598 6.444558 8.575400 4.834664 5.503630 28 C 4.867320 8.737897 10.700405 3.509381 7.860366 29 C 4.207658 7.456318 9.620803 3.511748 6.795071 30 C 5.060684 8.548543 10.636593 2.592396 7.874583 31 C 6.455770 9.677383 11.782394 1.163117 9.189410 32 H 3.327603 4.928404 5.928494 10.927492 2.141950 33 H 2.962251 2.713228 4.211472 9.347403 2.162824 34 H 3.982563 3.298021 3.918900 10.980885 2.202740 35 H 2.758505 5.284890 7.046352 9.259449 2.814432 36 H 4.038092 5.455709 6.747068 11.014367 2.760774 37 H 3.258828 6.373954 7.828259 10.149527 3.496716 38 H 3.740510 1.953304 4.042311 9.572342 1.929180 39 H 5.193232 3.523893 4.778974 11.347632 2.703758 40 H 7.570607 5.853357 5.242599 14.984725 4.725327 41 H 7.517229 5.192420 5.483855 13.818882 4.710510 42 H 6.371659 3.226844 2.152265 12.903571 3.902732 43 H 3.357239 7.251089 8.663010 7.742014 5.762913 44 H 7.132976 2.102480 2.148238 11.960909 4.873171 45 H 4.091737 8.321602 10.052734 5.636731 7.076944 46 H 2.444735 5.667313 7.853705 5.657752 4.703867 47 H 5.835232 9.704698 11.608624 3.487455 8.849242 48 H 4.841995 7.573375 9.788634 3.491752 7.115585 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881083 3.850549 2.488144 0.000000 16 C 3.168110 3.068562 1.394853 3.851802 4.482294 17 C 3.550554 3.642473 1.395775 3.601655 4.884643 18 C 3.663710 4.373638 5.853221 4.278157 2.216762 19 C 4.447357 4.371852 2.449455 4.873490 5.823141 20 C 4.730510 4.799568 2.439733 4.669541 6.144466 21 C 4.799523 2.524810 3.397122 5.990143 5.388676 22 C 3.912754 4.485399 6.146257 4.781225 2.437355 23 C 5.070583 5.068842 2.795994 5.193440 6.515970 24 C 4.920836 5.486475 6.971306 5.317295 3.576347 25 C 5.569211 3.463471 4.003478 6.467328 6.133068 26 C 6.151737 6.646242 8.278818 6.580480 4.721860 27 C 5.191323 5.704665 6.952380 5.363947 4.109771 28 C 7.340061 7.765132 9.369786 7.652369 5.968855 29 C 6.552470 6.973231 8.216028 6.630086 5.495407 30 C 7.515825 7.910961 9.345828 7.677567 6.295675 31 C 8.889095 9.231036 10.638659 8.981219 7.706390 32 H 1.095297 2.815241 2.628976 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610694 34 H 2.741915 1.088946 2.866478 4.219519 3.052872 35 H 2.160986 4.174180 3.533961 1.090877 2.732915 36 H 2.169506 4.237268 2.696319 1.093251 3.441287 37 H 2.165775 4.704278 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709341 3.775490 3.728410 39 H 3.728230 3.887080 2.129099 3.586930 4.898417 40 H 5.167061 5.049548 3.426738 5.665439 6.474273 41 H 5.611493 5.714215 3.426394 5.367356 6.999816 42 H 4.961068 2.863638 3.702393 6.235238 5.549646 43 H 4.950101 5.346898 7.144501 5.831237 3.498585 44 H 6.419990 4.446145 4.796314 7.181420 6.979362 45 H 6.339334 6.845366 8.564268 6.879376 4.850033 46 H 4.532380 5.080818 6.087447 4.612809 3.698056 47 H 8.283571 8.682859 10.364390 8.624593 6.868907 48 H 7.016640 7.394604 8.453145 6.966565 6.129115 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608744 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418189 4.103056 6.809815 4.130954 4.722904 22 C 6.634618 7.237747 1.373191 7.995889 8.515456 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866107 7.703992 1.467808 9.219246 9.080188 25 C 4.583476 4.098605 7.262500 5.181807 4.745926 26 C 9.093467 9.071746 2.508741 10.461129 10.444405 27 C 8.031940 7.449371 2.476685 9.332397 8.826357 28 C 10.276628 10.049843 3.777743 11.634807 11.433414 29 C 9.346401 8.606793 3.756700 10.627022 9.970109 30 C 10.394023 9.846145 4.267508 11.714317 11.222774 31 C 11.732657 11.054490 5.696758 13.036374 12.418702 32 H 2.754105 3.837005 4.316358 3.981997 4.808245 33 H 4.122629 4.470439 3.578365 5.447832 5.721386 34 H 2.913908 4.171445 4.667888 4.197610 5.168465 35 H 4.574480 3.812151 4.068037 5.598460 4.977180 36 H 3.397582 2.968704 5.339139 4.182328 3.826910 37 H 4.575662 4.603038 4.330642 5.541916 5.561461 38 H 3.983904 2.881599 4.847940 5.033952 4.193094 39 H 3.353242 1.084438 6.520217 3.869964 2.151084 40 H 2.154526 3.869361 8.638893 1.083796 3.413687 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321679 4.597420 7.073045 3.959605 5.097021 43 H 7.551610 8.273535 2.218441 8.904091 9.539433 44 H 5.464844 4.624640 7.983974 5.941411 5.158415 45 H 9.236168 9.481599 2.741122 10.608027 10.829783 46 H 7.248704 6.472829 2.661148 8.503904 7.838993 47 H 11.220535 11.088748 4.656949 12.588046 12.471324 48 H 9.671674 8.674387 4.626699 10.894553 10.001358 21 22 23 24 25 21 C 0.000000 22 C 6.830915 0.000000 23 C 4.712965 8.823592 0.000000 24 C 7.818137 2.537824 9.737702 0.000000 25 C 2.087147 7.641173 5.230762 7.970378 0.000000 26 C 8.919983 3.035042 11.051847 1.402920 9.145325 27 C 7.923308 3.766526 9.658377 1.403105 7.717708 28 C 9.957447 4.416210 12.139252 2.424540 9.969399 29 C 9.072222 4.950327 10.880105 2.424689 8.673042 30 C 10.029411 5.215544 12.065328 2.799978 9.757822 31 C 11.259737 6.621174 13.324544 4.229256 10.837076 32 H 4.794823 4.235886 4.841729 5.688578 5.922444 33 H 3.252365 3.764124 6.105017 4.580781 3.887728 34 H 2.648850 4.459149 5.152747 5.927749 4.131731 35 H 6.298034 4.864040 5.739787 4.855320 6.446912 36 H 5.964615 5.803991 4.337255 6.372016 6.411035 37 H 6.875158 4.702331 5.954262 5.378798 7.495195 38 H 3.676528 5.578218 5.086709 5.514821 3.138914 39 H 4.574336 7.202072 3.376877 7.304541 4.135083 40 H 4.612950 8.512982 2.163377 9.950801 5.907846 41 H 5.540607 9.384135 2.145529 9.744867 5.232627 42 H 1.080805 6.891303 4.799880 8.200878 3.147107 43 H 7.560211 1.081076 9.794801 2.946593 8.434246 44 H 3.132076 8.475686 5.778768 8.555214 1.081067 45 H 9.111679 2.745389 11.316579 2.163513 9.562219 46 H 7.258060 4.022664 8.734272 2.146586 6.942413 47 H 10.845750 5.084063 13.141088 3.409975 10.917002 48 H 9.366084 5.891502 11.014413 3.410213 8.734680 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812631 6.127965 8.077159 7.506246 8.384047 33 H 5.692824 4.836634 6.776284 6.072280 6.942398 34 H 6.976397 6.361821 8.189913 7.671551 8.499661 35 H 6.175518 4.653150 7.112684 5.833064 6.969406 36 H 7.656992 6.333574 8.709471 7.566438 8.673576 37 H 6.515660 5.584456 7.613288 6.829142 7.753751 38 H 6.857543 5.123444 7.696284 6.194153 7.411260 39 H 8.699356 6.870715 9.568415 7.934348 9.231990 40 H 11.136051 10.171214 12.359094 11.493727 12.526815 41 H 11.131781 9.360253 12.045736 10.422739 11.726782 42 H 9.237758 8.468689 10.358251 9.676451 10.560781 43 H 2.933857 4.309160 4.265563 5.311138 5.296185 44 H 9.732498 8.151826 10.447819 8.987508 10.109527 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395080 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254318 3.315312 0.000000 34 H 9.860560 2.586413 1.779276 0.000000 35 H 8.209480 3.061822 4.262399 4.716026 0.000000 36 H 9.948444 2.505693 4.735633 4.530749 1.776280 37 H 9.061012 2.487797 4.900107 4.856847 1.774644 38 H 8.573009 4.032778 2.551114 3.470923 3.471071 39 H 10.371390 4.285232 4.506256 4.628192 3.475857 40 H 13.875752 4.519557 6.127140 4.669935 6.483468 41 H 12.857394 5.783722 6.574140 6.173513 5.530223 42 H 11.839574 4.719924 3.649181 2.548088 6.703193 43 H 6.631095 5.175623 4.582828 5.225084 5.926547 44 H 11.093474 6.855920 4.776515 5.183204 7.044358 45 H 4.584412 6.847285 5.922230 7.009731 6.633305 46 H 4.601479 5.550361 4.326370 5.843845 3.811739 47 H 2.671109 8.960852 7.679311 9.041065 8.128104 48 H 2.673002 8.033464 6.550678 8.193977 6.060810 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968041 4.812841 0.000000 39 H 3.090795 4.641431 2.413448 0.000000 40 H 5.004394 6.210148 6.009136 4.953679 0.000000 41 H 4.483349 6.254669 4.749602 2.504938 4.301250 42 H 6.199529 7.012991 4.499667 5.237224 4.204082 43 H 6.850908 5.680136 6.555632 8.257517 9.355006 44 H 7.085536 8.241589 3.658947 4.495532 6.698020 45 H 7.966169 6.713305 7.401869 9.220408 11.195447 46 H 5.504453 4.984620 4.192127 5.839714 9.393582 47 H 9.695165 8.521330 8.735839 10.632247 13.276066 48 H 7.813684 7.251122 6.270380 7.896647 11.817918 41 42 43 44 45 41 H 0.000000 42 H 6.003682 0.000000 43 H 10.426752 7.554467 0.000000 44 H 5.441002 4.163721 9.271381 0.000000 45 H 11.588567 9.308018 2.291553 10.231690 0.000000 46 H 8.329006 7.866867 4.771086 7.348493 4.296628 47 H 13.103843 11.201877 4.726092 11.404312 2.462558 48 H 10.348268 10.060864 6.330373 8.927388 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864659 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3648731878 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3105292779 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2765. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3617 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2765. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3350 2945. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000245 -0.000000627 -0.000000517 2 9 0.000000249 -0.000000282 0.000000331 3 9 -0.000000334 0.000000895 0.000000866 4 8 -0.000000088 0.000000401 0.000000194 5 7 0.000000193 -0.000000125 0.000000856 6 7 -0.000000068 -0.000000132 -0.000000476 7 7 0.000000051 0.000000051 0.000000942 8 7 0.000000198 -0.000000123 0.000001396 9 7 -0.000000269 -0.000000156 -0.000001056 10 6 -0.000000088 0.000000160 0.000000233 11 6 0.000000007 -0.000000044 -0.000000337 12 6 0.000000308 -0.000000235 0.000000415 13 6 -0.000000113 0.000000324 0.000000416 14 6 -0.000000348 0.000000282 -0.000000584 15 6 0.000000110 -0.000000448 -0.000000564 16 6 0.000000071 0.000000140 0.000000419 17 6 -0.000000323 0.000000754 0.000000463 18 6 0.000000133 -0.000000476 -0.000000674 19 6 -0.000000125 0.000000308 0.000000526 20 6 -0.000000395 0.000000934 0.000000676 21 6 0.000000575 -0.000000046 0.000001391 22 6 0.000000326 -0.000000998 -0.000000775 23 6 -0.000000118 0.000000723 0.000000777 24 6 0.000000026 -0.000000406 -0.000000780 25 6 0.000000391 0.000000537 0.000001757 26 6 0.000000160 -0.000000763 -0.000001025 27 6 -0.000000163 -0.000000025 -0.000000609 28 6 0.000000047 -0.000000681 -0.000000981 29 6 -0.000000288 -0.000000001 -0.000000775 30 6 -0.000000147 -0.000000307 -0.000000891 31 6 0.000000119 -0.000000094 -0.000001165 32 1 0.000000016 -0.000000191 -0.000000283 33 1 0.000000292 -0.000000317 0.000000390 34 1 0.000000324 -0.000000494 0.000000408 35 1 -0.000000405 0.000000476 -0.000000581 36 1 -0.000000394 0.000000497 -0.000000467 37 1 -0.000000331 0.000000190 -0.000000941 38 1 -0.000000099 0.000000461 0.000000549 39 1 -0.000000397 0.000000904 0.000000472 40 1 0.000000104 0.000000135 0.000000656 41 1 -0.000000510 0.000001259 0.000000775 42 1 0.000000484 -0.000000395 0.000001201 43 1 0.000000464 -0.000001159 -0.000000849 44 1 0.000000111 0.000000522 0.000001732 45 1 0.000000304 -0.000001035 -0.000001111 46 1 -0.000000200 0.000000161 -0.000000504 47 1 0.000000219 -0.000000878 -0.000001234 48 1 -0.000000321 0.000000324 -0.000000662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001757 RMS 0.000000592 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 0.000000039 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-11 DEPred=-2.31D-11 R= 1.38D+00 Trust test= 1.38D+00 RLast= 3.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-2.88717669D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664417D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000815 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 -0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59496 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 -0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 -0.00000 0.00000 -0.00000 -0.00000 1.86151 A3 2.09059 -0.00000 0.00000 0.00000 0.00000 2.09060 A4 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 -0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 -0.00000 0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 -0.00000 0.00000 -0.00000 -0.00000 1.90030 A11 1.93689 0.00000 0.00000 0.00000 0.00000 1.93689 A12 1.92264 -0.00000 0.00000 -0.00000 -0.00000 1.92264 A13 1.90726 0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 -0.00000 0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.94453 -0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 -0.00000 0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 -0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88470 0.00000 0.00000 0.00000 0.00000 1.88471 A21 1.91835 -0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A23 1.88349 0.00000 0.00000 -0.00000 -0.00000 1.88349 A24 1.89623 0.00000 0.00000 0.00000 0.00000 1.89623 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90749 0.00000 0.00000 0.00000 0.00000 1.90749 A27 2.14424 -0.00000 0.00000 -0.00000 -0.00000 2.14424 A28 2.10457 0.00000 0.00000 0.00000 0.00000 2.10457 A29 2.03435 -0.00000 0.00000 -0.00000 -0.00000 2.03435 A30 1.91942 -0.00000 0.00000 0.00000 0.00000 1.91942 A31 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A32 1.92369 0.00000 0.00000 0.00000 0.00000 1.92369 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89485 -0.00000 0.00000 -0.00000 -0.00000 1.89485 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12173 0.00000 0.00000 -0.00000 -0.00000 2.12173 A38 2.17768 -0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04553 0.00000 0.00000 -0.00000 -0.00000 2.04553 A41 2.15577 0.00000 0.00000 0.00000 0.00000 2.15578 A42 2.13192 -0.00000 0.00000 -0.00000 -0.00000 2.13192 A43 2.05488 -0.00000 0.00000 0.00000 0.00000 2.05488 A44 2.09637 0.00000 0.00000 -0.00000 -0.00000 2.09637 A45 2.00160 -0.00000 0.00000 0.00000 0.00000 2.00160 A46 2.07282 -0.00000 0.00000 0.00000 0.00000 2.07282 A47 2.20865 0.00000 0.00000 -0.00000 -0.00000 2.20865 A48 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 A49 2.11211 -0.00000 0.00000 -0.00000 -0.00000 2.11211 A50 2.12194 0.00000 0.00000 0.00000 0.00000 2.12194 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12322 -0.00000 0.00000 -0.00000 -0.00000 2.12321 A53 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 1.92807 -0.00000 0.00000 -0.00000 -0.00000 1.92807 A55 2.14072 0.00000 0.00000 0.00000 0.00000 2.14073 A56 2.21437 -0.00000 0.00000 -0.00000 -0.00000 2.21437 A57 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A58 2.11025 0.00000 0.00000 0.00000 0.00000 2.11025 A59 2.25088 -0.00000 0.00000 -0.00000 -0.00000 2.25088 A60 2.06926 -0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08615 -0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A63 2.12607 -0.00000 0.00000 -0.00000 -0.00000 2.12607 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.07631 0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 0.00000 0.00000 0.00000 0.00000 2.00532 A67 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A68 2.15574 -0.00000 0.00000 -0.00000 -0.00000 2.15574 A69 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 -0.00000 0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 -0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 -0.00000 0.00000 -0.00000 -0.00000 2.10427 A75 2.09013 -0.00000 0.00000 -0.00000 -0.00000 2.09013 A76 2.10304 0.00000 0.00000 0.00000 0.00000 2.10304 A77 2.08999 -0.00000 0.00000 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-0.00560 0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 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 0.000008 0.000004 NO Predicted change in Energy=-5.196164D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664379 2.622772 2 9 0 -3.555855 -0.969139 1.768333 3 9 0 -6.961808 -0.892990 -1.449295 4 8 0 -0.770953 0.251600 -1.224659 5 7 0 -2.109168 1.983783 0.749149 6 7 0 1.548945 -1.080071 0.259550 7 7 0 -1.832923 2.689720 -0.368487 8 7 0 -3.694820 3.487533 0.625655 9 7 0 8.590536 0.979979 -1.725813 10 6 0 -1.492861 -0.226081 -0.115075 11 6 0 -0.877927 -1.596625 0.293744 12 6 0 -1.355134 0.789131 1.047533 13 6 0 -2.971501 -0.419448 -0.464914 14 6 0 -0.803465 -2.546277 -0.903095 15 6 0 0.481908 -1.425980 0.908980 16 6 0 -3.932428 -0.776911 0.480841 17 6 0 -3.422345 -0.231623 -1.772449 18 6 0 2.645811 -0.977203 1.082637 19 6 0 -5.275402 -0.941802 0.182401 20 6 0 -4.759808 -0.387370 -2.124199 21 6 0 -3.227291 2.461608 1.316815 22 6 0 2.399120 -1.256198 2.404362 23 6 0 -5.667102 -0.739848 -1.134737 24 6 0 3.931036 -0.573822 0.499592 25 6 0 -2.812050 3.580257 -0.395605 26 6 0 5.129830 -0.655463 1.223756 27 6 0 3.964129 -0.089739 -0.816946 28 6 0 6.329469 -0.255669 0.656729 29 6 0 5.158992 0.311276 -1.394567 30 6 0 6.349585 0.232038 -0.658460 31 6 0 7.584886 0.644208 -1.247518 32 1 0 -1.542631 -2.019847 1.054486 33 1 0 -0.300456 1.052197 1.158497 34 1 0 -1.726042 0.385125 1.988283 35 1 0 -0.126061 -2.143092 -1.657137 36 1 0 -1.792344 -2.676702 -1.350651 37 1 0 -0.432888 -3.524751 -0.586512 38 1 0 -0.969627 1.204769 -1.298558 39 1 0 -2.689630 0.037800 -2.525142 40 1 0 -5.988798 -1.215309 0.951084 41 1 0 -5.101272 -0.239679 -3.142960 42 1 0 -3.649767 2.040201 2.217964 43 1 0 3.081134 -1.233100 3.242843 44 1 0 -2.880763 4.322627 -1.178467 45 1 0 5.131364 -1.047006 2.236283 46 1 0 3.035149 -0.032118 -1.374382 47 1 0 7.254503 -0.322864 1.220364 48 1 0 5.179387 0.688072 -2.412245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443492 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558920 4.266601 6.299781 0.000000 5 N 4.998829 3.442584 6.054510 2.947405 0.000000 6 N 2.562469 5.324257 8.682631 3.059109 4.796739 7 N 5.879778 4.574029 6.348970 2.793786 1.350469 8 N 7.090671 4.602928 5.845307 4.737502 2.188791 9 N 9.348452 12.788390 15.667160 9.403146 11.027998 10 C 3.819705 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120809 6.367644 2.394352 3.813485 12 C 3.595578 2.907618 6.363842 2.406878 1.443882 13 C 4.992523 2.372978 4.137125 2.422794 2.827205 14 C 3.952141 4.147233 6.399757 2.816483 4.995620 15 C 1.750776 4.153399 7.826522 2.989373 4.285523 16 C 5.224041 1.355136 3.593890 3.736508 3.319292 17 C 6.226582 3.619240 3.615195 2.750175 3.604291 18 C 2.538183 6.239464 9.936001 4.302074 5.611460 19 C 6.539888 2.339395 2.347080 4.867658 4.348021 20 C 7.383137 4.115794 2.357955 4.138650 4.572131 21 C 5.877044 3.475895 5.731606 4.168552 1.341924 22 C 1.713894 5.995721 10.129639 5.049021 5.793261 23 C 7.492605 3.596909 1.341143 4.996332 4.860666 24 C 3.977812 7.603914 11.070415 5.075732 6.564121 25 C 7.021211 5.092433 6.191987 3.991662 2.086440 26 C 4.708228 8.708391 12.385852 6.452653 7.719713 27 C 4.964739 8.000448 10.973658 4.764844 6.605837 28 C 6.082119 9.973180 13.472178 7.362943 8.731225 29 C 6.284174 9.359058 12.180602 5.932679 7.760088 30 C 6.762410 10.268880 13.382238 7.143040 8.752170 31 C 8.187733 11.653942 14.629081 8.365088 9.987784 32 H 2.799489 2.380470 6.075048 3.308997 4.055028 33 H 3.259617 3.880118 7.413362 2.557685 2.075297 34 H 3.275445 2.287056 6.392478 3.354552 2.058628 35 H 4.394587 4.987534 6.952222 2.517433 5.172428 36 H 4.823999 3.969106 5.469435 3.103879 5.121489 37 H 3.893223 4.672192 7.092064 3.844782 5.910825 38 H 5.153861 4.562923 6.350555 0.976455 2.469518 39 H 6.420447 4.494241 4.502813 2.327722 3.852890 40 H 6.956524 2.578316 2.610068 5.840513 5.032544 41 H 8.336566 5.200119 2.599406 4.761608 5.389340 42 H 5.765097 3.044193 5.746479 4.830974 2.129330 43 H 2.451460 6.803931 11.090200 6.082884 6.595915 44 H 7.966702 6.094437 6.628042 4.585487 3.127499 45 H 4.442548 8.700162 12.643260 6.964326 7.988903 46 H 4.885519 7.361794 10.034235 3.819598 5.919227 47 H 6.788878 10.843514 14.476037 8.409286 9.655103 48 H 7.107345 9.824868 12.281517 6.083372 8.049616 6 7 8 9 10 6 N 0.000000 7 N 5.103214 0.000000 8 N 6.963772 2.256432 0.000000 9 N 7.600624 10.649603 12.757242 0.000000 10 C 3.181545 2.946481 4.380437 10.282216 0.000000 11 C 2.481472 4.441094 5.821830 10.018448 1.556813 12 C 3.542387 2.417774 3.596316 10.326868 1.549607 13 C 4.625549 3.312489 4.120320 11.714476 1.531716 14 C 3.005883 5.362952 6.863226 10.067701 2.545497 15 C 1.296140 4.891763 6.455071 8.858929 2.527481 16 C 5.494208 4.140870 4.273513 12.836690 2.570995 17 C 5.437151 3.609933 4.433652 12.073917 2.543586 18 C 1.375198 5.967507 7.768288 6.859862 4.373478 19 C 6.826184 5.034092 4.723740 14.127942 3.861135 20 C 6.779562 4.595395 4.869370 13.426095 3.838689 21 C 6.039349 2.199213 1.322424 12.292837 3.504601 22 C 2.313879 6.416319 7.924827 7.771259 4.749340 23 C 7.357385 5.200961 4.985942 14.373149 4.327580 24 C 2.447093 6.680381 8.640843 5.392371 5.469680 25 C 6.416086 1.323813 1.353091 11.770721 4.038213 26 C 3.732656 7.887041 9.767118 4.832300 6.770293 27 C 2.823600 6.444557 8.575399 4.834664 5.503631 28 C 4.867319 8.737908 10.700416 3.509382 7.860369 29 C 4.207659 7.456321 9.620806 3.511749 6.795072 30 C 5.060684 8.548551 10.636601 2.592396 7.874586 31 C 6.455771 9.677393 11.782404 1.163117 9.189414 32 H 3.327603 4.928402 5.928495 10.927492 2.141949 33 H 2.962256 2.713230 4.211471 9.347417 2.162824 34 H 3.982569 3.298021 3.918900 10.980899 2.202739 35 H 2.758504 5.284890 7.046354 9.259447 2.814432 36 H 4.038092 5.455710 6.747073 11.014366 2.760775 37 H 3.258825 6.373954 7.828262 10.149521 3.496716 38 H 3.740508 1.953303 4.042312 9.572346 1.929180 39 H 5.193233 3.523888 4.778973 11.347633 2.703759 40 H 7.570607 5.853359 5.242610 14.984727 4.725327 41 H 7.517229 5.192416 5.483856 13.818882 4.710510 42 H 6.371663 3.226844 2.152265 12.903583 3.902735 43 H 3.357239 7.251081 8.663002 7.742013 5.762910 44 H 7.132977 2.102480 2.148238 11.960919 4.873173 45 H 4.091735 8.321613 10.052746 5.636731 7.076946 46 H 2.444738 5.667306 7.853699 5.657753 4.703866 47 H 5.835231 9.704712 11.608639 3.487455 8.849246 48 H 4.841997 7.573377 9.788635 3.491753 7.115586 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529643 3.903106 3.068515 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168108 3.068562 1.394853 3.851798 4.482293 17 C 3.550556 3.642472 1.395775 3.601658 4.884644 18 C 3.663710 4.373640 5.853221 4.278157 2.216762 19 C 4.447356 4.371852 2.449456 4.873486 5.823140 20 C 4.730512 4.799567 2.439733 4.669543 6.144467 21 C 4.799525 2.524810 3.397127 5.990146 5.388676 22 C 3.912754 4.485396 6.146256 4.781227 2.437355 23 C 5.070583 5.068841 2.795994 5.193439 6.515971 24 C 4.920836 5.486480 6.971306 5.317293 3.576347 25 C 5.569213 3.463472 4.003482 6.467332 6.133067 26 C 6.151736 6.646251 8.278820 6.580475 4.721859 27 C 5.191324 5.704669 6.952380 5.363949 4.109772 28 C 7.340060 7.765143 9.369789 7.652364 5.968855 29 C 6.552471 6.973237 8.216029 6.630087 5.495408 30 C 7.515825 7.910970 9.345830 7.677565 6.295675 31 C 8.889096 9.231046 10.638662 8.981217 7.706391 32 H 1.095297 2.815238 2.628977 2.157688 2.114854 33 H 2.845615 1.092639 3.454805 4.177582 2.610692 34 H 2.741914 1.088946 2.866476 4.219518 3.052873 35 H 2.160986 4.174181 3.533959 1.090877 2.732916 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709343 3.775493 3.728407 39 H 3.728234 3.887079 2.129099 3.586936 4.898418 40 H 5.167059 5.049548 3.426738 5.665434 6.474272 41 H 5.611495 5.714214 3.426394 5.367359 6.999817 42 H 4.961070 2.863639 3.702398 6.235240 5.549647 43 H 4.950102 5.346894 7.144500 5.831239 3.498585 44 H 6.419992 4.446146 4.796318 7.181423 6.979360 45 H 6.339332 6.845377 8.564270 6.879368 4.850031 46 H 4.532383 5.080817 6.087446 4.612815 3.698058 47 H 8.283569 8.682871 10.364393 8.624587 6.868906 48 H 7.016642 7.394608 8.453145 6.966568 6.129116 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608744 6.747587 0.000000 19 C 1.385581 2.785608 7.972283 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418198 4.103059 6.809816 4.130962 4.722907 22 C 6.634617 7.237746 1.373191 7.995889 8.515456 23 C 2.370772 2.388284 8.606834 1.388908 1.387969 24 C 7.866108 7.703992 1.467808 9.219247 9.080188 25 C 4.583483 4.098608 7.262498 5.181815 4.745930 26 C 9.093469 9.071747 2.508740 10.461131 10.444406 27 C 8.031940 7.449370 2.476685 9.332397 8.826356 28 C 10.276631 10.049844 3.777743 11.634809 11.433414 29 C 9.346402 8.606793 3.756700 10.627023 9.970109 30 C 10.394026 9.846145 4.267508 11.714319 11.222775 31 C 11.732660 11.054491 5.696758 13.036376 12.418703 32 H 2.754104 3.837009 4.316358 3.981996 4.808248 33 H 4.122629 4.470439 3.578367 5.447832 5.721386 34 H 2.913906 4.171442 4.667893 4.197607 5.168461 35 H 4.574475 3.812151 4.068038 5.598456 4.977179 36 H 3.397577 2.968708 5.339139 4.182323 3.826913 37 H 4.575658 4.603042 4.330641 5.541913 5.561464 38 H 3.983905 2.881600 4.847936 5.033955 4.193096 39 H 3.353242 1.084438 6.520217 3.869964 2.151084 40 H 2.154526 3.869361 8.638894 1.083796 3.413687 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321688 4.597423 7.073047 3.959614 5.097025 43 H 7.551610 8.273534 2.218441 8.904092 9.539432 44 H 5.464850 4.624642 7.983972 5.941419 5.158419 45 H 9.236171 9.481600 2.741121 10.608029 10.829783 46 H 7.248703 6.472828 2.661148 8.503903 7.838992 47 H 11.220538 11.088749 4.656949 12.588049 12.471325 48 H 9.671675 8.674386 4.626699 10.894553 10.001357 21 22 23 24 25 21 C 0.000000 22 C 6.830911 0.000000 23 C 4.712971 8.823592 0.000000 24 C 7.818141 2.537824 9.737702 0.000000 25 C 2.087147 7.641165 5.230768 7.970380 0.000000 26 C 8.919992 3.035043 11.051848 1.402920 9.145333 27 C 7.923309 3.766524 9.658376 1.403105 7.717707 28 C 9.957458 4.416211 12.139254 2.424540 9.969408 29 C 9.072226 4.950327 10.880105 2.424689 8.673043 30 C 10.029419 5.215544 12.065329 2.799978 9.757829 31 C 11.259748 6.621174 13.324545 4.229257 10.837085 32 H 4.794824 4.235886 4.841730 5.688578 5.922445 33 H 3.252363 3.764118 6.105016 4.580788 3.887727 34 H 2.648849 4.459150 5.152744 5.927757 4.131731 35 H 6.298037 4.864041 5.739784 4.855319 6.446915 36 H 5.964618 5.803992 4.337254 6.372015 6.411041 37 H 6.875161 4.702333 5.954262 5.378795 7.495198 38 H 3.676529 5.578211 5.086712 5.514819 3.138915 39 H 4.574336 7.202071 3.376877 7.304541 4.135083 40 H 4.612959 8.512983 2.163377 9.950802 5.907855 41 H 5.540609 9.384135 2.145529 9.744867 5.232629 42 H 1.080805 6.891301 4.799886 8.200883 3.147107 43 H 7.560204 1.081076 9.794801 2.946592 8.434236 44 H 3.132076 8.475678 5.778775 8.555214 1.081067 45 H 9.111691 2.745391 11.316580 2.163512 9.562229 46 H 7.258056 4.022662 8.734271 2.146586 6.942406 47 H 10.845765 5.084064 13.141090 3.409975 10.917014 48 H 9.366085 5.891500 11.014413 3.410213 8.734680 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812630 6.127966 8.077158 7.506247 8.384047 33 H 5.692835 4.836639 6.776296 6.072288 6.942409 34 H 6.976410 6.361827 8.189927 7.671559 8.499672 35 H 6.175514 4.653153 7.112680 5.833066 6.969404 36 H 7.656988 6.333576 8.709467 7.566440 8.673575 37 H 6.515651 5.584457 7.613279 6.829142 7.753746 38 H 6.857544 5.123441 7.696287 6.194153 7.411262 39 H 8.699357 6.870714 9.568416 7.934347 9.231990 40 H 11.136053 10.171214 12.359096 11.493728 12.526817 41 H 11.131781 9.360252 12.045735 10.422738 11.726781 42 H 9.237768 8.468691 10.358263 9.676456 10.560791 43 H 2.933859 4.309158 4.265563 5.311136 5.296184 44 H 9.732505 8.151823 10.447828 8.987508 10.109533 45 H 1.085595 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254331 3.315308 0.000000 34 H 9.860573 2.586408 1.779276 0.000000 35 H 8.209478 3.061822 4.262402 4.716026 0.000000 36 H 9.948443 2.505693 4.735634 4.530746 1.776280 37 H 9.061007 2.487798 4.900107 4.856846 1.774644 38 H 8.573012 4.032777 2.551114 3.470922 3.471073 39 H 10.371390 4.285237 4.506256 4.628190 3.475860 40 H 13.875754 4.519556 6.127139 4.669932 6.483462 41 H 12.857394 5.783726 6.574139 6.173510 5.530224 42 H 11.839585 4.719925 3.649178 2.548087 6.703196 43 H 6.631094 5.175624 4.582820 5.225085 5.926549 44 H 11.093482 6.855921 4.776515 5.183204 7.044361 45 H 4.584413 6.847282 5.922242 7.009745 6.633298 46 H 4.601479 5.550363 4.326370 5.843847 3.811747 47 H 2.671109 8.960850 7.679325 9.041080 8.128098 48 H 2.673002 8.033466 6.550684 8.193984 6.060813 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968046 4.812843 0.000000 39 H 3.090804 4.641437 2.413449 0.000000 40 H 5.004387 6.210143 6.009138 4.953679 0.000000 41 H 4.483354 6.254674 4.749604 2.504938 4.301250 42 H 6.199532 7.012994 4.499668 5.237224 4.204093 43 H 6.850909 5.680139 6.555623 8.257515 9.355007 44 H 7.085542 8.241592 3.658948 4.495532 6.698029 45 H 7.966162 6.713292 7.401870 9.220408 11.195449 46 H 5.504459 4.984627 4.192121 5.839712 9.393581 47 H 9.695159 8.521318 8.735843 10.632248 13.276069 48 H 7.813688 7.251125 6.270379 7.896647 11.817919 41 42 43 44 45 41 H 0.000000 42 H 6.003684 0.000000 43 H 10.426752 7.554463 0.000000 44 H 5.441005 4.163721 9.271370 0.000000 45 H 11.588567 9.308031 2.291558 10.231699 0.000000 46 H 8.329004 7.866865 4.771083 7.348484 4.296628 47 H 13.103844 11.201892 4.726094 11.404324 2.462558 48 H 10.348267 10.060867 6.330370 8.927386 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864660 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3648138513 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3104699417 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3490 797. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2409 757. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000419 -0.000001191 -0.000000651 2 9 0.000000186 -0.000000253 0.000000320 3 9 -0.000000307 0.000000897 0.000000881 4 8 -0.000000329 0.000000338 0.000000162 5 7 0.000000255 -0.000000063 0.000000996 6 7 0.000000022 -0.000000413 -0.000000584 7 7 0.000000300 0.000000417 0.000001263 8 7 0.000000593 0.000000309 0.000001838 9 7 -0.000000198 -0.000000121 -0.000001093 10 6 -0.000000003 0.000000084 0.000000278 11 6 -0.000000071 -0.000000015 -0.000000326 12 6 0.000000214 -0.000000189 0.000000489 13 6 -0.000000034 0.000000352 0.000000264 14 6 -0.000000312 0.000000329 -0.000000570 15 6 0.000000013 0.000000004 -0.000000386 16 6 0.000000042 0.000000115 0.000000457 17 6 -0.000000243 0.000000741 0.000000541 18 6 0.000000102 -0.000000622 -0.000000707 19 6 -0.000000010 0.000000311 0.000000625 20 6 -0.000000360 0.000000938 0.000000669 21 6 0.000000303 -0.000000323 0.000001102 22 6 0.000000259 -0.000000618 -0.000000670 23 6 -0.000000204 0.000000733 0.000000711 24 6 0.000000079 -0.000000466 -0.000000793 25 6 -0.000000084 0.000000029 0.000001240 26 6 0.000000209 -0.000000717 -0.000001013 27 6 -0.000000111 -0.000000041 -0.000000695 28 6 0.000000081 -0.000000642 -0.000001127 29 6 -0.000000125 0.000000022 -0.000000681 30 6 -0.000000048 -0.000000252 -0.000000978 31 6 -0.000000273 -0.000000240 -0.000000965 32 1 0.000000068 -0.000000249 -0.000000336 33 1 0.000000230 -0.000000306 0.000000361 34 1 0.000000359 -0.000000436 0.000000378 35 1 -0.000000400 0.000000482 -0.000000587 36 1 -0.000000399 0.000000512 -0.000000454 37 1 -0.000000331 0.000000187 -0.000000933 38 1 -0.000000107 0.000000429 0.000000494 39 1 -0.000000371 0.000000908 0.000000462 40 1 0.000000082 0.000000140 0.000000640 41 1 -0.000000517 0.000001256 0.000000762 42 1 0.000000526 -0.000000363 0.000001173 43 1 0.000000449 -0.000001132 -0.000000834 44 1 0.000000133 0.000000546 0.000001733 45 1 0.000000294 -0.000001020 -0.000001105 46 1 -0.000000210 0.000000160 -0.000000489 47 1 0.000000171 -0.000000874 -0.000001246 48 1 -0.000000341 0.000000307 -0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001838 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000048 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= -2.32D-11 DEPred=-5.20D-12 R= 4.46D+00 Trust test= 4.46D+00 RLast= 4.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-6.03768520D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664425D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 -0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 -0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59496 0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 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0.00000 0.00000 1.86151 A3 2.09060 0.00000 0.00000 -0.00000 -0.00000 2.09060 A4 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 0.00000 0.00000 -0.00000 -0.00000 2.26832 A6 1.95702 -0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 0.00000 0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 -0.00000 0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 -0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 -0.00000 0.00000 -0.00000 -0.00000 1.92505 A19 1.91038 0.00000 0.00000 -0.00000 -0.00000 1.91038 A20 1.88471 -0.00000 0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 0.00000 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0.00000 -0.00688 D85 0.00364 0.00000 0.00000 0.00001 0.00001 0.00364 D86 -3.12485 0.00000 0.00000 0.00000 0.00000 -3.12485 D87 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D88 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D89 -2.95862 -0.00000 0.00000 -0.00001 -0.00001 -2.95863 D90 0.18579 -0.00000 0.00000 -0.00001 -0.00001 0.18578 D91 0.19999 -0.00000 0.00000 -0.00001 -0.00001 0.19998 D92 -2.93880 0.00000 0.00000 -0.00001 -0.00001 -2.93880 D93 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D94 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D95 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D98 -0.00291 -0.00000 0.00000 -0.00000 -0.00000 -0.00291 D99 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D100 3.13945 0.00000 0.00000 0.00000 0.00000 3.13945 D101 -3.12983 0.00000 0.00000 0.00000 0.00000 -3.12983 D102 0.02595 0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00560 D121 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-9.102102D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748935 -1.664403 2.622767 2 9 0 -3.555855 -0.969130 1.768338 3 9 0 -6.961811 -0.892981 -1.449288 4 8 0 -0.770955 0.251594 -1.224663 5 7 0 -2.109162 1.983783 0.749146 6 7 0 1.548944 -1.080078 0.259549 7 7 0 -1.832917 2.689719 -0.368490 8 7 0 -3.694811 3.487536 0.625655 9 7 0 8.590530 0.979999 -1.725806 10 6 0 -1.492861 -0.226084 -0.115076 11 6 0 -0.877928 -1.596629 0.293741 12 6 0 -1.355129 0.789130 1.047530 13 6 0 -2.971501 -0.419449 -0.464913 14 6 0 -0.803467 -2.546280 -0.903098 15 6 0 0.481907 -1.425987 0.908978 16 6 0 -3.932428 -0.776906 0.480845 17 6 0 -3.422346 -0.231626 -1.772448 18 6 0 2.645811 -0.977211 1.082635 19 6 0 -5.275403 -0.941793 0.182407 20 6 0 -4.759810 -0.387370 -2.124196 21 6 0 -3.227283 2.461610 1.316813 22 6 0 2.399120 -1.256210 2.404360 23 6 0 -5.667104 -0.739842 -1.134732 24 6 0 3.931034 -0.573825 0.499592 25 6 0 -2.812045 3.580254 -0.395611 26 6 0 5.129827 -0.655457 1.223760 27 6 0 3.964128 -0.089746 -0.816948 28 6 0 6.329465 -0.255657 0.656734 29 6 0 5.158990 0.311275 -1.394567 30 6 0 6.349582 0.232046 -0.658456 31 6 0 7.584881 0.644223 -1.247512 32 1 0 -1.542632 -2.019852 1.054483 33 1 0 -0.300451 1.052194 1.158491 34 1 0 -1.726035 0.385126 1.988281 35 1 0 -0.126063 -2.143094 -1.657139 36 1 0 -1.792346 -2.676702 -1.350655 37 1 0 -0.432892 -3.524755 -0.586517 38 1 0 -0.969629 1.204763 -1.298564 39 1 0 -2.689631 0.037792 -2.525142 40 1 0 -5.988800 -1.215295 0.951091 41 1 0 -5.101275 -0.239681 -3.142958 42 1 0 -3.649757 2.040206 2.217964 43 1 0 3.081134 -1.233114 3.242841 44 1 0 -2.880758 4.322624 -1.178473 45 1 0 5.131362 -1.046996 2.236287 46 1 0 3.035149 -0.032132 -1.374385 47 1 0 7.254499 -0.322844 1.220372 48 1 0 5.179385 0.688069 -2.412246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443498 0.000000 3 F 8.753989 4.686091 0.000000 4 O 4.558928 4.266601 6.299778 0.000000 5 N 4.998843 3.442582 6.054510 2.947406 0.000000 6 N 2.562469 5.324259 8.682632 3.059113 4.796738 7 N 5.879792 4.574027 6.348970 2.793787 1.350469 8 N 7.090684 4.602923 5.845307 4.737503 2.188791 9 N 9.348452 12.788386 15.667158 9.403144 11.027981 10 C 3.819711 2.890555 5.668712 1.407305 2.451575 11 C 2.841766 3.120814 6.367645 2.394352 3.813487 12 C 3.595591 2.907617 6.363842 2.406879 1.443882 13 C 4.992526 2.372978 4.137125 2.422792 2.827206 14 C 3.952137 4.147241 6.399759 2.816480 4.995620 15 C 1.750776 4.153402 7.826523 2.989376 4.285525 16 C 5.224045 1.355136 3.593891 3.736507 3.319291 17 C 6.226584 3.619240 3.615195 2.750172 3.604293 18 C 2.538183 6.239464 9.936002 4.302078 5.611458 19 C 6.539891 2.339395 2.347080 4.867656 4.348020 20 C 7.383138 4.115795 2.357955 4.138646 4.572132 21 C 5.877058 3.475890 5.731605 4.168551 1.341924 22 C 1.713894 5.995721 10.129639 5.049026 5.793263 23 C 7.492607 3.596909 1.341143 4.996329 4.860667 24 C 3.977812 7.603913 11.070415 5.075734 6.564115 25 C 7.021226 5.092428 6.191981 3.991661 2.086440 26 C 4.708228 8.708389 12.385852 6.452654 7.719702 27 C 4.964740 8.000447 10.973659 4.764846 6.605832 28 C 6.082118 9.973177 13.472177 7.362943 8.731211 29 C 6.284175 9.359056 12.180602 5.932679 7.760079 30 C 6.762410 10.268877 13.382238 7.143040 8.752158 31 C 8.187733 11.653938 14.629079 8.365087 9.987769 32 H 2.799489 2.380478 6.075048 3.308996 4.055032 33 H 3.259634 3.880119 7.413362 2.557686 2.075297 34 H 3.275457 2.287056 6.392479 3.354552 2.058627 35 H 4.394583 4.987540 6.952225 2.517429 5.172427 36 H 4.823996 3.969115 5.469438 3.103873 5.121489 37 H 3.893216 4.672201 7.092065 3.844779 5.910826 38 H 5.153873 4.562922 6.350551 0.976455 2.469519 39 H 6.420449 4.494241 4.502813 2.327718 3.852893 40 H 6.956527 2.578315 2.610068 5.840511 5.032542 41 H 8.336568 5.200119 2.599406 4.761604 5.389342 42 H 5.765109 3.044188 5.746479 4.830974 2.129330 43 H 2.451459 6.803931 11.090199 6.082889 6.595916 44 H 7.966717 6.094432 6.628036 4.585486 3.127499 45 H 4.442547 8.700160 12.643260 6.964328 7.988892 46 H 4.885520 7.361794 10.034236 3.819601 5.919226 47 H 6.788877 10.843510 14.476036 8.409286 9.655088 48 H 7.107345 9.824866 12.281516 6.083372 8.049608 6 7 8 9 10 6 N 0.000000 7 N 5.103213 0.000000 8 N 6.963771 2.256432 0.000000 9 N 7.600624 10.649587 12.757222 0.000000 10 C 3.181545 2.946483 4.380438 10.282211 0.000000 11 C 2.481472 4.441095 5.821832 10.018447 1.556813 12 C 3.542385 2.417774 3.596316 10.326856 1.549607 13 C 4.625549 3.312490 4.120321 11.714473 1.531715 14 C 3.005884 5.362952 6.863227 10.067705 2.545496 15 C 1.296140 4.891766 6.455072 8.858929 2.527482 16 C 5.494209 4.140870 4.273511 12.836686 2.570995 17 C 5.437151 3.609936 4.433656 12.073914 2.543585 18 C 1.375197 5.967507 7.768287 6.859862 4.373478 19 C 6.826185 5.034091 4.723738 14.127939 3.861135 20 C 6.779562 4.595397 4.869373 13.426093 3.838688 21 C 6.039347 2.199213 1.322424 12.292820 3.504600 22 C 2.313879 6.416322 7.924829 7.771259 4.749341 23 C 7.357386 5.200961 4.985943 14.373146 4.327580 24 C 2.447093 6.680376 8.640837 5.392371 5.469678 25 C 6.416086 1.323813 1.353091 11.770704 4.038212 26 C 3.732657 7.887031 9.767105 4.832299 6.770291 27 C 2.823599 6.444553 8.575394 4.834664 5.503629 28 C 4.867320 8.737895 10.700400 3.509382 7.860366 29 C 4.207659 7.456312 9.620796 3.511748 6.795070 30 C 5.060684 8.548539 10.636586 2.592396 7.874583 31 C 6.455771 9.677378 11.782386 1.163117 9.189409 32 H 3.327603 4.928405 5.928498 10.927492 2.141950 33 H 2.962253 2.713229 4.211471 9.347402 2.162824 34 H 3.982566 3.298021 3.918900 10.980885 2.202739 35 H 2.758505 5.284888 7.046354 9.259450 2.814431 36 H 4.038092 5.455709 6.747073 11.014369 2.760774 37 H 3.258826 6.373954 7.828263 10.149529 3.496716 38 H 3.740511 1.953304 4.042312 9.572340 1.929180 39 H 5.193232 3.523892 4.778979 11.347631 2.703758 40 H 7.570608 5.853357 5.242606 14.984724 4.725327 41 H 7.517229 5.192419 5.483861 13.818880 4.710510 42 H 6.371661 3.226844 2.152265 12.903565 3.902735 43 H 3.357239 7.251085 8.663003 7.742013 5.762911 44 H 7.132977 2.102480 2.148238 11.960902 4.873172 45 H 4.091736 8.321603 10.052733 5.636731 7.076944 46 H 2.444737 5.667307 7.853699 5.657752 4.703866 47 H 5.835232 9.704697 11.608620 3.487455 8.849242 48 H 4.841996 7.573369 9.788626 3.491752 7.115583 11 12 13 14 15 11 C 0.000000 12 C 2.547109 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068515 0.000000 15 C 1.502261 2.881084 3.850549 2.488145 0.000000 16 C 3.168110 3.068562 1.394853 3.851802 4.482295 17 C 3.550554 3.642473 1.395775 3.601655 4.884643 18 C 3.663710 4.373638 5.853221 4.278158 2.216762 19 C 4.447358 4.371851 2.449455 4.873491 5.823141 20 C 4.730510 4.799567 2.439733 4.669541 6.144466 21 C 4.799526 2.524810 3.397127 5.990146 5.388677 22 C 3.912754 4.485397 6.146256 4.781227 2.437355 23 C 5.070584 5.068841 2.795994 5.193441 6.515971 24 C 4.920836 5.486474 6.971305 5.317295 3.576347 25 C 5.569213 3.463472 4.003480 6.467329 6.133069 26 C 6.151737 6.646242 8.278818 6.580480 4.721860 27 C 5.191323 5.704663 6.952379 5.363948 4.109771 28 C 7.340061 7.765132 9.369786 7.652369 5.968855 29 C 6.552470 6.973229 8.216027 6.630087 5.495407 30 C 7.515825 7.910960 9.345827 7.677568 6.295675 31 C 8.889096 9.231034 10.638659 8.981220 7.706391 32 H 1.095297 2.815242 2.628977 2.157687 2.114854 33 H 2.845617 1.092639 3.454805 4.177581 2.610694 34 H 2.741916 1.088946 2.866476 4.219520 3.052874 35 H 2.160986 4.174180 3.533960 1.090877 2.732916 36 H 2.169506 4.237268 2.696319 1.093251 3.441287 37 H 2.165775 4.704278 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709341 3.775490 3.728410 39 H 3.728230 3.887080 2.129099 3.586930 4.898416 40 H 5.167062 5.049547 3.426738 5.665440 6.474274 41 H 5.611493 5.714215 3.426394 5.367356 6.999816 42 H 4.961072 2.863639 3.702399 6.235242 5.549648 43 H 4.950102 5.346895 7.144500 5.831238 3.498585 44 H 6.419992 4.446146 4.796316 7.181421 6.979362 45 H 6.339334 6.845368 8.564268 6.879374 4.850032 46 H 4.532381 5.080815 6.087446 4.612811 3.698057 47 H 8.283571 8.682859 10.364390 8.624593 6.868907 48 H 7.016641 7.394601 8.453144 6.966567 6.129115 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608744 6.747587 0.000000 19 C 1.385581 2.785608 7.972283 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418195 4.103060 6.809814 4.130959 4.722908 22 C 6.634617 7.237746 1.373191 7.995889 8.515455 23 C 2.370772 2.388284 8.606835 1.388909 1.387969 24 C 7.866107 7.703991 1.467808 9.219246 9.080187 25 C 4.583479 4.098607 7.262499 5.181810 4.745928 26 C 9.093467 9.071745 2.508741 10.461129 10.444405 27 C 8.031939 7.449370 2.476685 9.332397 8.826356 28 C 10.276628 10.049842 3.777743 11.634807 11.433413 29 C 9.346400 8.606792 3.756700 10.627022 9.970108 30 C 10.394023 9.846144 4.267508 11.714317 11.222773 31 C 11.732657 11.054489 5.696758 13.036373 12.418702 32 H 2.754106 3.837006 4.316358 3.981998 4.808246 33 H 4.122629 4.470439 3.578365 5.447832 5.721386 34 H 2.913907 4.171443 4.667890 4.197608 5.168463 35 H 4.574480 3.812150 4.068038 5.598460 4.977180 36 H 3.397582 2.968704 5.339139 4.182329 3.826911 37 H 4.575663 4.603038 4.330642 5.541918 5.561462 38 H 3.983903 2.881597 4.847940 5.033952 4.193093 39 H 3.353242 1.084438 6.520216 3.869964 2.151084 40 H 2.154526 3.869361 8.638894 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321686 4.597425 7.073044 3.959612 5.097027 43 H 7.551609 8.273533 2.218441 8.904091 9.539432 44 H 5.464846 4.624642 7.983973 5.941414 5.158417 45 H 9.236169 9.481598 2.741122 10.608028 10.829783 46 H 7.248704 6.472828 2.661148 8.503903 7.838992 47 H 11.220535 11.088747 4.656949 12.588046 12.471323 48 H 9.671673 8.674385 4.626699 10.894552 10.001356 21 22 23 24 25 21 C 0.000000 22 C 6.830912 0.000000 23 C 4.712970 8.823592 0.000000 24 C 7.818135 2.537824 9.737701 0.000000 25 C 2.087147 7.641169 5.230764 7.970375 0.000000 26 C 8.919981 3.035042 11.051847 1.402920 9.145323 27 C 7.923304 3.766525 9.658376 1.403105 7.717703 28 C 9.957444 4.416210 12.139252 2.424540 9.969396 29 C 9.072216 4.950327 10.880104 2.424689 8.673035 30 C 10.029406 5.215544 12.065327 2.799978 9.757816 31 C 11.259732 6.621173 13.324543 4.229256 10.837070 32 H 4.794827 4.235886 4.841730 5.688578 5.922446 33 H 3.252364 3.764120 6.105016 4.580781 3.887728 34 H 2.648849 4.459149 5.152745 5.927750 4.131731 35 H 6.298036 4.864041 5.739787 4.855321 6.446912 36 H 5.964618 5.803992 4.337256 6.372016 6.411037 37 H 6.875162 4.702333 5.954263 5.378799 7.495196 38 H 3.676529 5.578217 5.086708 5.514820 3.138914 39 H 4.574339 7.202070 3.376877 7.304540 4.135085 40 H 4.612955 8.512982 2.163377 9.950802 5.907848 41 H 5.540611 9.384135 2.145529 9.744867 5.232628 42 H 1.080805 6.891300 4.799887 8.200876 3.147107 43 H 7.560205 1.081076 9.794801 2.946592 8.434240 44 H 3.132076 8.475682 5.778771 8.555211 1.081067 45 H 9.111679 2.745389 11.316579 2.163512 9.562219 46 H 7.258055 4.022663 8.734271 2.146586 6.942407 47 H 10.845748 5.084063 13.141088 3.409975 10.916999 48 H 9.366077 5.891501 11.014412 3.410213 8.734672 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812631 6.127966 8.077159 7.506246 8.384047 33 H 5.692824 4.836632 6.776284 6.072278 6.942397 34 H 6.976400 6.361821 8.189915 7.671551 8.499661 35 H 6.175518 4.653152 7.112684 5.833066 6.969407 36 H 7.656992 6.333575 8.709471 7.566440 8.673577 37 H 6.515659 5.584458 7.613288 6.829144 7.753752 38 H 6.857543 5.123442 7.696284 6.194151 7.411259 39 H 8.699355 6.870713 9.568414 7.934346 9.231988 40 H 11.136051 10.171214 12.359094 11.493727 12.526815 41 H 11.131780 9.360252 12.045735 10.422738 11.726781 42 H 9.237756 8.468685 10.358248 9.676446 10.560777 43 H 2.933858 4.309159 4.265563 5.311137 5.296184 44 H 9.732496 8.151820 10.447816 8.987501 10.109521 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395080 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254317 3.315313 0.000000 34 H 9.860560 2.586414 1.779276 0.000000 35 H 8.209482 3.061821 4.262399 4.716026 0.000000 36 H 9.948446 2.505692 4.735634 4.530748 1.776280 37 H 9.061014 2.487797 4.900107 4.856848 1.774644 38 H 8.573007 4.032778 2.551116 3.470923 3.471069 39 H 10.371388 4.285232 4.506256 4.628190 3.475856 40 H 13.875751 4.519559 6.127139 4.669933 6.483468 41 H 12.857393 5.783723 6.574139 6.173511 5.530223 42 H 11.839569 4.719929 3.649179 2.548087 6.703196 43 H 6.631094 5.175624 4.582823 5.225083 5.926549 44 H 11.093467 6.855922 4.776515 5.183204 7.044357 45 H 4.584413 6.847284 5.922232 7.009734 6.633304 46 H 4.601479 5.550362 4.326367 5.843844 3.811742 47 H 2.671109 8.960852 7.679311 9.041067 8.128104 48 H 2.673002 8.033464 6.550675 8.193976 6.060812 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968040 4.812840 0.000000 39 H 3.090795 4.641430 2.413446 0.000000 40 H 5.004395 6.210150 6.009135 4.953679 0.000000 41 H 4.483350 6.254669 4.749601 2.504938 4.301250 42 H 6.199534 7.012996 4.499669 5.237227 4.204090 43 H 6.850909 5.680139 6.555629 8.257515 9.355006 44 H 7.085537 8.241590 3.658947 4.495534 6.698022 45 H 7.966168 6.713303 7.401869 9.220407 11.195448 46 H 5.504455 4.984623 4.192124 5.839712 9.393582 47 H 9.695165 8.521329 8.735839 10.632245 13.276066 48 H 7.813686 7.251125 6.270377 7.896646 11.817918 41 42 43 44 45 41 H 0.000000 42 H 6.003687 0.000000 43 H 10.426751 7.554462 0.000000 44 H 5.441004 4.163721 9.271375 0.000000 45 H 11.588567 9.308018 2.291555 10.231689 0.000000 46 H 8.329005 7.866863 4.771085 7.348485 4.296628 47 H 13.103843 11.201875 4.726092 11.404309 2.462558 48 H 10.348266 10.060858 6.330372 8.927379 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864657 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3646992768 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3103553915 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1081. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1298 813. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1081. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 809 242. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 2 cycles NFock= 2 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 0.000000136 -0.000000249 -0.000000457 2 9 0.000000299 -0.000000310 0.000000364 3 9 -0.000000263 0.000000899 0.000000889 4 8 0.000000042 0.000000475 0.000000265 5 7 0.000000369 -0.000000138 0.000000846 6 7 -0.000000116 0.000000093 -0.000000478 7 7 -0.000000117 -0.000000110 0.000000811 8 7 -0.000000019 -0.000000316 0.000001199 9 7 -0.000000157 -0.000000119 -0.000001108 10 6 -0.000000079 0.000000177 0.000000107 11 6 0.000000002 -0.000000096 -0.000000303 12 6 0.000000243 -0.000000241 0.000000390 13 6 -0.000000143 0.000000321 0.000000501 14 6 -0.000000341 0.000000278 -0.000000614 15 6 0.000000170 -0.000000757 -0.000000620 16 6 0.000000016 0.000000169 0.000000346 17 6 -0.000000374 0.000000745 0.000000439 18 6 0.000000065 -0.000000353 -0.000000698 19 6 -0.000000095 0.000000299 0.000000545 20 6 -0.000000381 0.000000938 0.000000703 21 6 0.000000578 0.000000087 0.000001454 22 6 0.000000408 -0.000001283 -0.000000797 23 6 -0.000000201 0.000000707 0.000000716 24 6 0.000000024 -0.000000369 -0.000000784 25 6 0.000000632 0.000000782 0.000001973 26 6 0.000000246 -0.000000735 -0.000000988 27 6 -0.000000092 -0.000000027 -0.000000693 28 6 0.000000139 -0.000000563 -0.000001305 29 6 -0.000000013 0.000000012 -0.000000643 30 6 0.000000025 -0.000000259 -0.000000963 31 6 -0.000000473 -0.000000300 -0.000000877 32 1 -0.000000007 -0.000000162 -0.000000278 33 1 0.000000327 -0.000000340 0.000000374 34 1 0.000000354 -0.000000519 0.000000465 35 1 -0.000000422 0.000000462 -0.000000570 36 1 -0.000000386 0.000000493 -0.000000472 37 1 -0.000000339 0.000000198 -0.000000928 38 1 -0.000000101 0.000000435 0.000000571 39 1 -0.000000431 0.000000899 0.000000476 40 1 0.000000084 0.000000132 0.000000641 41 1 -0.000000506 0.000001257 0.000000794 42 1 0.000000490 -0.000000426 0.000001245 43 1 0.000000468 -0.000001211 -0.000000838 44 1 0.000000116 0.000000507 0.000001725 45 1 0.000000285 -0.000001055 -0.000001115 46 1 -0.000000232 0.000000179 -0.000000472 47 1 0.000000130 -0.000000906 -0.000001259 48 1 -0.000000358 0.000000302 -0.000000579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001973 RMS 0.000000605 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 0.000000079 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= 2.91D-11 DEPred=-9.10D-12 R=-3.20D+00 Trust test=-3.20D+00 RLast= 3.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-1.59795790D-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= 2.19664421D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 -0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 -0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 -0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59496 0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 -0.00000 0.00000 -0.00000 -0.00000 1.86151 A3 2.09060 -0.00000 0.00000 -0.00000 -0.00000 2.09060 A4 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 -0.00000 0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 -0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 -0.00000 0.00000 -0.00000 -0.00000 1.90030 A11 1.93689 0.00000 0.00000 0.00000 0.00000 1.93689 A12 1.92264 -0.00000 0.00000 -0.00000 -0.00000 1.92264 A13 1.90726 -0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 0.00000 0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.94453 -0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 -0.00000 0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 -0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88470 0.00000 0.00000 0.00000 0.00000 1.88471 A21 1.91835 -0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A23 1.88349 0.00000 0.00000 0.00000 0.00000 1.88349 A24 1.89623 0.00000 0.00000 0.00000 0.00000 1.89623 A25 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90749 -0.00000 0.00000 0.00000 0.00000 1.90749 A27 2.14424 -0.00000 0.00000 -0.00000 -0.00000 2.14424 A28 2.10457 0.00000 0.00000 0.00000 0.00000 2.10457 A29 2.03435 -0.00000 0.00000 -0.00000 -0.00000 2.03435 A30 1.91942 0.00000 0.00000 -0.00000 -0.00000 1.91942 A31 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A32 1.92369 -0.00000 0.00000 0.00000 0.00000 1.92369 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89705 0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89485 -0.00000 0.00000 -0.00000 -0.00000 1.89485 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A38 2.17768 -0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04553 0.00000 0.00000 0.00000 0.00000 2.04553 A41 2.15577 0.00000 0.00000 0.00000 0.00000 2.15578 A42 2.13192 -0.00000 0.00000 -0.00000 -0.00000 2.13192 A43 2.05488 0.00000 0.00000 0.00000 0.00000 2.05488 A44 2.09637 -0.00000 0.00000 -0.00000 -0.00000 2.09637 A45 2.00160 -0.00000 0.00000 0.00000 0.00000 2.00160 A46 2.07282 -0.00000 0.00000 0.00000 0.00000 2.07282 A47 2.20865 0.00000 0.00000 -0.00000 -0.00000 2.20865 A48 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 A49 2.11211 -0.00000 0.00000 -0.00000 -0.00000 2.11211 A50 2.12194 0.00000 0.00000 0.00000 0.00000 2.12194 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12322 -0.00000 0.00000 -0.00000 -0.00000 2.12321 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 1.92807 -0.00000 0.00000 -0.00000 -0.00000 1.92807 A55 2.14073 0.00000 0.00000 0.00000 0.00000 2.14073 A56 2.21437 0.00000 0.00000 0.00000 0.00000 2.21437 A57 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A58 2.11025 0.00000 0.00000 0.00000 0.00000 2.11025 A59 2.25088 -0.00000 0.00000 -0.00000 -0.00000 2.25088 A60 2.06926 -0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08615 -0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A63 2.12607 0.00000 0.00000 -0.00000 -0.00000 2.12607 A64 2.08080 0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.07631 -0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 0.00000 0.00000 0.00000 0.00000 2.00532 A67 2.12209 -0.00000 0.00000 0.00000 0.00000 2.12209 A68 2.15574 -0.00000 0.00000 -0.00000 -0.00000 2.15574 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 -0.00000 0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07171 -0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 0.00000 0.00000 0.00000 0.00000 2.10427 A75 2.09013 0.00000 0.00000 0.00000 0.00000 2.09013 A76 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A77 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A78 2.09068 0.00000 0.00000 -0.00000 -0.00000 2.09068 A79 2.10278 -0.00000 0.00000 -0.00000 -0.00000 2.10278 A80 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A81 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A82 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A83 2.09586 -0.00000 0.00000 -0.00000 -0.00000 2.09586 A84 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D1 0.00526 -0.00000 0.00000 -0.00002 -0.00002 0.00525 D2 -3.12107 -0.00000 0.00000 -0.00001 -0.00001 -3.12107 D3 -0.00478 0.00000 0.00000 0.00001 0.00001 -0.00477 D4 3.12494 0.00000 0.00000 0.00000 0.00000 3.12494 D5 -2.84355 0.00000 0.00000 0.00000 0.00000 -2.84354 D6 -0.75946 -0.00000 0.00000 0.00000 0.00000 -0.75946 D7 1.35325 0.00000 0.00000 0.00000 0.00000 1.35325 D8 3.00371 0.00000 0.00000 0.00001 0.00001 3.00372 D9 0.01494 0.00000 0.00000 0.00000 0.00000 0.01494 D10 -1.01660 0.00000 0.00000 0.00000 0.00000 -1.01660 D11 1.06004 -0.00000 0.00000 0.00000 0.00000 1.06004 D12 3.12999 0.00000 0.00000 0.00000 0.00000 3.12999 D13 1.93670 -0.00000 0.00000 0.00000 0.00000 1.93670 D14 -2.26985 -0.00000 0.00000 0.00000 0.00000 -2.26985 D15 -0.19990 0.00000 0.00000 0.00000 0.00000 -0.19989 D16 -0.02239 0.00000 0.00000 0.00000 0.00000 -0.02238 D17 3.12538 -0.00000 0.00000 -0.00000 -0.00000 3.12538 D18 -2.99073 0.00000 0.00000 0.00000 0.00000 -2.99073 D19 0.15703 -0.00000 0.00000 -0.00001 -0.00001 0.15703 D20 -0.00414 0.00000 0.00000 0.00001 0.00001 -0.00413 D21 3.12162 0.00000 0.00000 0.00000 0.00000 3.12163 D22 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D23 -3.12623 -0.00000 0.00000 -0.00000 -0.00000 -3.12624 D24 -0.00314 -0.00000 0.00000 -0.00001 -0.00001 -0.00316 D25 3.13091 0.00000 0.00000 0.00000 0.00000 3.13091 D26 0.01888 -0.00000 0.00000 -0.00001 -0.00001 0.01887 D27 -3.12921 -0.00000 0.00000 -0.00000 -0.00000 -3.12921 D28 -0.00969 0.00000 0.00000 0.00001 0.00001 -0.00967 D29 3.13961 -0.00000 0.00000 0.00000 0.00000 3.13961 D30 -0.91732 -0.00000 0.00000 -0.00001 -0.00001 -0.91733 D31 1.23694 -0.00000 0.00000 -0.00001 -0.00001 1.23694 D32 -2.99583 -0.00000 0.00000 -0.00001 -0.00001 -2.99584 D33 -2.98712 -0.00000 0.00000 -0.00001 -0.00001 -2.98712 D34 -0.83285 0.00000 0.00000 -0.00001 -0.00001 -0.83286 D35 1.21756 -0.00000 0.00000 -0.00001 -0.00001 1.21755 D36 1.18781 0.00000 0.00000 -0.00000 -0.00000 1.18781 D37 -2.94111 0.00000 0.00000 -0.00000 -0.00000 -2.94111 D38 -0.89070 0.00000 0.00000 -0.00001 -0.00001 -0.89070 D39 1.24339 0.00000 0.00000 0.00000 0.00000 1.24339 D40 -0.83723 0.00000 0.00000 0.00000 0.00000 -0.83723 D41 -2.94613 0.00000 0.00000 -0.00000 -0.00000 -2.94613 D42 -2.98317 0.00000 0.00000 -0.00000 -0.00000 -2.98317 D43 1.21939 0.00000 0.00000 -0.00000 -0.00000 1.21939 D44 -0.88951 0.00000 0.00000 -0.00000 -0.00000 -0.88951 D45 -0.88112 -0.00000 0.00000 -0.00000 -0.00000 -0.88112 D46 -2.96174 -0.00000 0.00000 -0.00000 -0.00000 -2.96174 D47 1.21255 -0.00000 0.00000 -0.00000 -0.00000 1.21255 D48 -3.04562 -0.00000 0.00000 -0.00001 -0.00001 -3.04563 D49 0.08833 0.00000 0.00000 -0.00000 -0.00000 0.08832 D50 1.16823 -0.00000 0.00000 -0.00001 -0.00001 1.16822 D51 -1.98100 -0.00000 0.00000 -0.00001 -0.00001 -1.98101 D52 -0.94311 -0.00000 0.00000 -0.00000 -0.00000 -0.94312 D53 2.19084 0.00000 0.00000 -0.00000 -0.00000 2.19083 D54 1.11654 -0.00000 0.00000 -0.00000 -0.00000 1.11654 D55 -0.98093 -0.00000 0.00000 -0.00000 -0.00000 -0.98094 D56 -3.07539 -0.00000 0.00000 -0.00000 -0.00000 -3.07539 D57 -1.04883 0.00000 0.00000 -0.00000 -0.00000 -1.04883 D58 3.13688 0.00000 0.00000 -0.00000 -0.00000 3.13688 D59 1.04243 0.00000 0.00000 -0.00000 -0.00000 1.04243 D60 -3.12007 -0.00000 0.00000 -0.00000 -0.00000 -3.12007 D61 1.06564 -0.00000 0.00000 -0.00000 -0.00000 1.06564 D62 -1.02881 -0.00000 0.00000 -0.00000 -0.00000 -1.02882 D63 1.88620 -0.00000 0.00000 -0.00001 -0.00001 1.88619 D64 -1.23837 -0.00000 0.00000 -0.00000 -0.00000 -1.23838 D65 -2.23457 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0.00000 -0.00000 -0.00000 3.13550 D84 -0.00688 -0.00000 0.00000 -0.00000 -0.00000 -0.00688 D85 0.00364 -0.00000 0.00000 -0.00001 -0.00001 0.00363 D86 -3.12485 -0.00000 0.00000 0.00000 0.00000 -3.12485 D87 3.12882 -0.00000 0.00000 -0.00001 -0.00001 3.12881 D88 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D89 -2.95863 0.00000 0.00000 0.00003 0.00003 -2.95860 D90 0.18578 0.00000 0.00000 0.00003 0.00003 0.18581 D91 0.19998 0.00000 0.00000 0.00003 0.00003 0.20001 D92 -2.93880 0.00000 0.00000 0.00003 0.00003 -2.93878 D93 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D94 0.00085 0.00000 0.00000 -0.00000 -0.00000 0.00085 D95 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00291 0.00000 0.00000 0.00000 0.00000 -0.00291 D99 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D100 3.13945 -0.00000 0.00000 0.00000 0.00000 3.13945 D101 -3.12983 -0.00000 0.00000 -0.00000 -0.00000 -3.12983 D102 0.02595 -0.00000 0.00000 0.00000 0.00000 0.02596 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D104 -3.11844 0.00000 0.00000 0.00000 0.00000 -3.11844 D105 3.13140 0.00000 0.00000 0.00000 0.00000 3.13140 D106 -0.00692 0.00000 0.00000 0.00000 0.00000 -0.00692 D107 -0.00746 0.00000 0.00000 -0.00000 -0.00000 -0.00746 D108 3.13740 0.00000 0.00000 -0.00000 -0.00000 3.13740 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13922 D111 3.12324 -0.00000 0.00000 -0.00000 -0.00000 3.12324 D112 -0.01164 -0.00000 0.00000 -0.00000 -0.00000 -0.01164 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13818 D115 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00008 D117 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D119 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D120 -0.00560 -0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 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 0.000019 0.000004 NO Predicted change in Energy=-2.705619D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664360 2.622778 2 9 0 -3.555856 -0.969146 1.768331 3 9 0 -6.961806 -0.892999 -1.449301 4 8 0 -0.770951 0.251602 -1.224655 5 7 0 -2.109174 1.983784 0.749147 6 7 0 1.548945 -1.080068 0.259553 7 7 0 -1.832925 2.689720 -0.368488 8 7 0 -3.694826 3.487533 0.625648 9 7 0 8.590538 0.979968 -1.725819 10 6 0 -1.492862 -0.226079 -0.115072 11 6 0 -0.877926 -1.596622 0.293749 12 6 0 -1.355139 0.789133 1.047535 13 6 0 -2.971500 -0.419449 -0.464915 14 6 0 -0.803463 -2.546277 -0.903087 15 6 0 0.481909 -1.425974 0.908985 16 6 0 -3.932428 -0.776917 0.480839 17 6 0 -3.422344 -0.231622 -1.772450 18 6 0 2.645812 -0.977197 1.082638 19 6 0 -5.275401 -0.941810 0.182397 20 6 0 -4.759806 -0.387371 -2.124201 21 6 0 -3.227298 2.461609 1.316810 22 6 0 2.399122 -1.256186 2.404365 23 6 0 -5.667100 -0.739854 -1.134741 24 6 0 3.931037 -0.573819 0.499592 25 6 0 -2.812050 3.580259 -0.395608 26 6 0 5.129834 -0.655483 1.223748 27 6 0 3.964126 -0.089719 -0.816940 28 6 0 6.329474 -0.255692 0.656719 29 6 0 5.158991 0.311293 -1.394562 30 6 0 6.349586 0.232033 -0.658463 31 6 0 7.584887 0.644200 -1.247523 32 1 0 -1.542629 -2.019843 1.054492 33 1 0 -0.300462 1.052200 1.158502 34 1 0 -1.726050 0.385127 1.988284 35 1 0 -0.126062 -2.143092 -1.657131 36 1 0 -1.792342 -2.676705 -1.350642 37 1 0 -0.432884 -3.524750 -0.586503 38 1 0 -0.969625 1.204771 -1.298553 39 1 0 -2.689629 0.037804 -2.525141 40 1 0 -5.988798 -1.215320 0.951078 41 1 0 -5.101270 -0.239679 -3.142963 42 1 0 -3.649777 2.040202 2.217957 43 1 0 3.081137 -1.233084 3.242845 44 1 0 -2.880761 4.322628 -1.178470 45 1 0 5.131371 -1.047043 2.236268 46 1 0 3.035145 -0.032082 -1.374370 47 1 0 7.254511 -0.322904 1.220347 48 1 0 5.179383 0.688103 -2.412235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443491 0.000000 3 F 8.753989 4.686091 0.000000 4 O 4.558914 4.266601 6.299783 0.000000 5 N 4.998822 3.442589 6.054510 2.947404 0.000000 6 N 2.562470 5.324257 8.682630 3.059107 4.796741 7 N 5.879768 4.574034 6.348973 2.793784 1.350469 8 N 7.090664 4.602937 5.845309 4.737501 2.188791 9 N 9.348451 12.788393 15.667159 9.403146 11.028006 10 C 3.819702 2.890554 5.668712 1.407305 2.451573 11 C 2.841766 3.120805 6.367645 2.394353 3.813485 12 C 3.595572 2.907619 6.363841 2.406878 1.443882 13 C 4.992521 2.372978 4.137125 2.422794 2.827204 14 C 3.952143 4.147226 6.399755 2.816486 4.995619 15 C 1.750776 4.153398 7.826523 2.989370 4.285522 16 C 5.224040 1.355136 3.593891 3.736509 3.319294 17 C 6.226581 3.619240 3.615195 2.750177 3.604288 18 C 2.538183 6.239465 9.936002 4.302071 5.611462 19 C 6.539888 2.339395 2.347080 4.867659 4.348023 20 C 7.383137 4.115794 2.357955 4.138651 4.572128 21 C 5.877039 3.475903 5.731607 4.168551 1.341924 22 C 1.713894 5.995723 10.129641 5.049017 5.793262 23 C 7.492605 3.596909 1.341143 4.996333 4.860666 24 C 3.977811 7.603916 11.070415 5.075730 6.564126 25 C 7.021202 5.092442 6.191993 3.991662 2.086440 26 C 4.708228 8.708396 12.385853 6.452654 7.719729 27 C 4.964738 8.000447 10.973656 4.764839 6.605832 28 C 6.082119 9.973186 13.472178 7.362944 8.731241 29 C 6.284173 9.359058 12.180600 5.932675 7.760085 30 C 6.762409 10.268883 13.382238 7.143039 8.752178 31 C 8.187732 11.653944 14.629080 8.365087 9.987792 32 H 2.799490 2.380465 6.075050 3.308997 4.055026 33 H 3.259606 3.880118 7.413362 2.557685 2.075297 34 H 3.275442 2.287056 6.392475 3.354552 2.058628 35 H 4.394590 4.987527 6.952217 2.517435 5.172428 36 H 4.824001 3.969097 5.469433 3.103884 5.121489 37 H 3.893228 4.672185 7.092063 3.844783 5.910825 38 H 5.153852 4.562925 6.350559 0.976455 2.469516 39 H 6.420447 4.494241 4.502813 2.327724 3.852885 40 H 6.956524 2.578315 2.610069 5.840514 5.032547 41 H 8.336567 5.200119 2.599406 4.761609 5.389336 42 H 5.765094 3.044201 5.746476 4.830974 2.129330 43 H 2.451460 6.803935 11.090202 6.082880 6.595915 44 H 7.966693 6.094446 6.628050 4.585487 3.127499 45 H 4.442548 8.700169 12.643262 6.964328 7.988925 46 H 4.885518 7.361790 10.034232 3.819588 5.919210 47 H 6.788878 10.843521 14.476039 8.409288 9.655125 48 H 7.107343 9.824867 12.281514 6.083366 8.049607 6 7 8 9 10 6 N 0.000000 7 N 5.103213 0.000000 8 N 6.963773 2.256432 0.000000 9 N 7.600623 10.649609 12.757250 0.000000 10 C 3.181545 2.946481 4.380437 10.282218 0.000000 11 C 2.481472 4.441093 5.821830 10.018447 1.556813 12 C 3.542390 2.417774 3.596316 10.326877 1.549606 13 C 4.625548 3.312489 4.120320 11.714477 1.531716 14 C 3.005883 5.362952 6.863226 10.067698 2.545497 15 C 1.296140 4.891761 6.455071 8.858928 2.527480 16 C 5.494208 4.140874 4.273518 12.836691 2.570995 17 C 5.437151 3.609931 4.433648 12.073916 2.543586 18 C 1.375197 5.967506 7.768290 6.859861 4.373478 19 C 6.826183 5.034097 4.723745 14.127943 3.861135 20 C 6.779561 4.595394 4.869367 13.426094 3.838689 21 C 6.039352 2.199213 1.322424 12.292847 3.504601 22 C 2.313879 6.416316 7.924828 7.771257 4.749339 23 C 7.357384 5.200963 4.985943 14.373148 4.327580 24 C 2.447093 6.680382 8.640848 5.392370 5.469681 25 C 6.416086 1.323813 1.353091 11.770726 4.038214 26 C 3.732654 7.887054 9.767135 4.832299 6.770298 27 C 2.823602 6.444548 8.575392 4.834664 5.503629 28 C 4.867318 8.737921 10.700434 3.509381 7.860374 29 C 4.207660 7.456315 9.620801 3.511748 6.795072 30 C 5.060684 8.548556 10.636608 2.592396 7.874588 31 C 6.455770 9.677398 11.782412 1.163117 9.189416 32 H 3.327603 4.928400 5.928495 10.927491 2.141949 33 H 2.962260 2.713229 4.211471 9.347428 2.162824 34 H 3.982574 3.298021 3.918900 10.980910 2.202739 35 H 2.758504 5.284889 7.046353 9.259445 2.814431 36 H 4.038091 5.455712 6.747073 11.014364 2.760776 37 H 3.258823 6.373953 7.828262 10.149515 3.496716 38 H 3.740505 1.953300 4.042310 9.572346 1.929180 39 H 5.193233 3.523883 4.778966 11.347632 2.703759 40 H 7.570606 5.853364 5.242618 14.984729 4.725327 41 H 7.517228 5.192414 5.483851 13.818879 4.710511 42 H 6.371667 3.226844 2.152265 12.903595 3.902735 43 H 3.357239 7.251078 8.663003 7.742010 5.762910 44 H 7.132975 2.102480 2.148238 11.960923 4.873174 45 H 4.091731 8.321632 10.052772 5.636731 7.076951 46 H 2.444742 5.667284 7.853678 5.657752 4.703861 47 H 5.835229 9.704731 11.608664 3.487454 8.849252 48 H 4.841999 7.573363 9.788622 3.491752 7.115584 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518801 2.522062 0.000000 14 C 1.529643 3.903106 3.068514 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168106 3.068562 1.394853 3.851793 4.482293 17 C 3.550558 3.642471 1.395775 3.601660 4.884645 18 C 3.663709 4.373644 5.853221 4.278156 2.216762 19 C 4.447355 4.371851 2.449456 4.873481 5.823140 20 C 4.730513 4.799565 2.439733 4.669544 6.144467 21 C 4.799525 2.524810 3.397127 5.990146 5.388677 22 C 3.912754 4.485398 6.146257 4.781227 2.437355 23 C 5.070583 5.068840 2.795994 5.193437 6.515971 24 C 4.920836 5.486486 6.971307 5.317292 3.576346 25 C 5.569214 3.463472 4.003485 6.467333 6.133065 26 C 6.151734 6.646265 8.278823 6.580467 4.721858 27 C 5.191326 5.704667 6.952378 5.363955 4.109773 28 C 7.340058 7.765157 9.369792 7.652357 5.968853 29 C 6.552473 6.973238 8.216028 6.630091 5.495409 30 C 7.515825 7.910978 9.345831 7.677563 6.295675 31 C 8.889095 9.231054 10.638663 8.981214 7.706390 32 H 1.095297 2.815235 2.628979 2.157688 2.114854 33 H 2.845614 1.092639 3.454805 4.177583 2.610691 34 H 2.741914 1.088946 2.866474 4.219517 3.052876 35 H 2.160986 4.174181 3.533956 1.090877 2.732917 36 H 2.169506 4.237267 2.696318 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413608 2.709345 3.775495 3.728403 39 H 3.728237 3.887077 2.129099 3.586942 4.898419 40 H 5.167057 5.049548 3.426738 5.665428 6.474271 41 H 5.611498 5.714212 3.426394 5.367362 6.999818 42 H 4.961071 2.863639 3.702397 6.235240 5.549650 43 H 4.950102 5.346895 7.144501 5.831239 3.498585 44 H 6.419992 4.446146 4.796321 7.181425 6.979358 45 H 6.339327 6.845395 8.564274 6.879354 4.850028 46 H 4.532387 5.080807 6.087441 4.612829 3.698061 47 H 8.283567 8.682889 10.364397 8.624576 6.868905 48 H 7.016645 7.394605 8.453143 6.966577 6.129117 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608745 6.747587 0.000000 19 C 1.385581 2.785609 7.972283 0.000000 20 C 2.760894 1.391686 8.091655 2.427681 0.000000 21 C 3.418202 4.103055 6.809820 4.130966 4.722904 22 C 6.634619 7.237747 1.373191 7.995891 8.515456 23 C 2.370772 2.388284 8.606835 1.388908 1.387969 24 C 7.866109 7.703991 1.467808 9.219248 9.080187 25 C 4.583490 4.098608 7.262498 5.181824 4.745932 26 C 9.093473 9.071748 2.508740 10.461134 10.444406 27 C 8.031939 7.449368 2.476685 9.332396 8.826354 28 C 10.276635 10.049845 3.777743 11.634812 11.433415 29 C 9.346401 8.606791 3.756700 10.627022 9.970107 30 C 10.394027 9.846145 4.267507 11.714320 11.222774 31 C 11.732662 11.054490 5.696757 13.036377 12.418702 32 H 2.754103 3.837012 4.316357 3.981996 4.808251 33 H 4.122629 4.470439 3.578371 5.447832 5.721385 34 H 2.913904 4.171440 4.667901 4.197604 5.168458 35 H 4.574470 3.812151 4.068037 5.598450 4.977178 36 H 3.397570 2.968713 5.339138 4.182316 3.826916 37 H 4.575654 4.603046 4.330638 5.541909 5.561467 38 H 3.983908 2.881603 4.847931 5.033958 4.193099 39 H 3.353242 1.084438 6.520217 3.869964 2.151083 40 H 2.154526 3.869361 8.638894 1.083796 3.413688 41 H 3.845355 2.167294 8.855332 3.403135 1.084567 42 H 3.321691 4.597419 7.073053 3.959616 5.097020 43 H 7.551613 8.273534 2.218441 8.904095 9.539434 44 H 5.464858 4.624643 7.983969 5.941429 5.158422 45 H 9.236176 9.481601 2.741121 10.608033 10.829784 46 H 7.248699 6.472823 2.661148 8.503899 7.838988 47 H 11.220543 11.088751 4.656948 12.588053 12.471326 48 H 9.671672 8.674383 4.626699 10.894551 10.001354 21 22 23 24 25 21 C 0.000000 22 C 6.830914 0.000000 23 C 4.712971 8.823593 0.000000 24 C 7.818148 2.537824 9.737702 0.000000 25 C 2.087147 7.641163 5.230774 7.970381 0.000000 26 C 8.920010 3.035044 11.051849 1.402920 9.145346 27 C 7.923304 3.766523 9.658374 1.403105 7.717696 28 C 9.957476 4.416211 12.139255 2.424540 9.969422 29 C 9.072223 4.950325 10.880103 2.424688 8.673035 30 C 10.029428 5.215543 12.065329 2.799977 9.757832 31 C 11.259757 6.621172 13.324544 4.229256 10.837089 32 H 4.794824 4.235886 4.841732 5.688578 5.922446 33 H 3.252363 3.764117 6.105016 4.580795 3.887726 34 H 2.648849 4.459157 5.152741 5.927766 4.131731 35 H 6.298037 4.864042 5.739780 4.855318 6.446915 36 H 5.964618 5.803992 4.337251 6.372014 6.411044 37 H 6.875161 4.702332 5.954261 5.378791 7.495200 38 H 3.676527 5.578205 5.086715 5.514816 3.138914 39 H 4.574331 7.202071 3.376877 7.304540 4.135079 40 H 4.612966 8.512985 2.163377 9.950803 5.907865 41 H 5.540605 9.384136 2.145529 9.744866 5.232629 42 H 1.080805 6.891306 4.799884 8.200892 3.147107 43 H 7.560207 1.081076 9.794803 2.946591 8.434232 44 H 3.132076 8.475674 5.778782 8.555214 1.081067 45 H 9.111717 2.745393 11.316582 2.163512 9.562250 46 H 7.258039 4.022660 8.734267 2.146587 6.942382 47 H 10.845789 5.084065 13.141092 3.409975 10.917035 48 H 9.366076 5.891498 11.014410 3.410213 8.734663 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718015 3.719401 2.451939 2.453044 1.429280 32 H 6.812627 6.127968 8.077156 7.506249 8.384046 33 H 5.692852 4.836638 6.776313 6.072290 6.942419 34 H 6.976427 6.361829 8.189943 7.671563 8.499683 35 H 6.175506 4.653160 7.112673 5.833071 6.969403 36 H 7.656980 6.333582 8.709460 7.566445 8.673573 37 H 6.515637 5.584464 7.613266 6.829146 7.753741 38 H 6.857547 5.123432 7.696290 6.194146 7.411261 39 H 8.699357 6.870711 9.568416 7.934345 9.231989 40 H 11.136056 10.171213 12.359100 11.493727 12.526818 41 H 11.131780 9.360250 12.045735 10.422735 11.726779 42 H 9.237789 8.468689 10.358283 9.676456 10.560802 43 H 2.933861 4.309154 4.265564 5.311132 5.296181 44 H 9.732517 8.151810 10.447840 8.987498 10.109535 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150551 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783044 0.000000 33 H 8.254342 3.315305 0.000000 34 H 9.860584 2.586405 1.779276 0.000000 35 H 8.209477 3.061822 4.262405 4.716026 0.000000 36 H 9.948441 2.505692 4.735635 4.530743 1.776280 37 H 9.061001 2.487799 4.900107 4.856845 1.774644 38 H 8.573011 4.032777 2.551113 3.470921 3.471075 39 H 10.371389 4.285241 4.506256 4.628187 3.475863 40 H 13.875755 4.519554 6.127139 4.669930 6.483455 41 H 12.857391 5.783730 6.574139 6.173506 5.530223 42 H 11.839597 4.719925 3.649178 2.548087 6.703195 43 H 6.631091 5.175624 4.582818 5.225091 5.926550 44 H 11.093485 6.855922 4.776514 5.183204 7.044361 45 H 4.584413 6.847278 5.922264 7.009767 6.633285 46 H 4.601479 5.550367 4.326359 5.843841 3.811763 47 H 2.671109 8.960847 7.679346 9.041101 8.128088 48 H 2.673001 8.033468 6.550682 8.193983 6.060824 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968051 4.812844 0.000000 39 H 3.090814 4.641444 2.413450 0.000000 40 H 5.004378 6.210137 6.009141 4.953679 0.000000 41 H 4.483359 6.254678 4.749607 2.504937 4.301250 42 H 6.199530 7.012994 4.499667 5.237219 4.204097 43 H 6.850909 5.680139 6.555616 8.257515 9.355010 44 H 7.085546 8.241594 3.658948 4.495528 6.698041 45 H 7.966149 6.713270 7.401876 9.220409 11.195454 46 H 5.504473 4.984645 4.192103 5.839708 9.393577 47 H 9.695149 8.521300 8.735849 10.632248 13.276074 48 H 7.813697 7.251135 6.270369 7.896643 11.817916 41 42 43 44 45 41 H 0.000000 42 H 6.003678 0.000000 43 H 10.426752 7.554469 0.000000 44 H 5.441005 4.163721 9.271365 0.000000 45 H 11.588567 9.308060 2.291565 10.231718 0.000000 46 H 8.329001 7.866851 4.771079 7.348457 4.296628 47 H 13.103843 11.201919 4.726095 11.404343 2.462558 48 H 10.348263 10.060860 6.330366 8.927366 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864661 0.0631279 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3648293869 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3104854677 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1121. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3675 241. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000597 -0.000001669 -0.000000780 2 9 0.000000112 -0.000000211 0.000000212 3 9 -0.000000311 0.000000897 0.000000885 4 8 -0.000000499 0.000000267 0.000000167 5 7 0.000000208 0.000000029 0.000001105 6 7 0.000000135 -0.000000663 -0.000000696 7 7 0.000000583 0.000000781 0.000001524 8 7 0.000000980 0.000000714 0.000002366 9 7 -0.000000187 -0.000000113 -0.000001105 10 6 0.000000072 0.000000013 0.000000222 11 6 -0.000000190 0.000000049 -0.000000304 12 6 0.000000169 -0.000000147 0.000000565 13 6 -0.000000028 0.000000351 0.000000195 14 6 -0.000000265 0.000000358 -0.000000560 15 6 -0.000000095 0.000000359 -0.000000223 16 6 0.000000030 0.000000055 0.000000549 17 6 -0.000000146 0.000000733 0.000000625 18 6 0.000000145 -0.000000772 -0.000000707 19 6 0.000000175 0.000000320 0.000000767 20 6 -0.000000303 0.000000953 0.000000621 21 6 0.000000017 -0.000000603 0.000000885 22 6 0.000000182 -0.000000253 -0.000000599 23 6 -0.000000328 0.000000734 0.000000662 24 6 0.000000127 -0.000000525 -0.000000765 25 6 -0.000000515 -0.000000487 0.000000693 26 6 0.000000061 -0.000000749 -0.000000966 27 6 -0.000000200 -0.000000089 -0.000000651 28 6 0.000000054 -0.000000777 -0.000000786 29 6 -0.000000401 0.000000041 -0.000000834 30 6 -0.000000116 -0.000000256 -0.000000998 31 6 0.000000139 -0.000000105 -0.000001136 32 1 0.000000115 -0.000000276 -0.000000392 33 1 0.000000218 -0.000000308 0.000000361 34 1 0.000000371 -0.000000392 0.000000361 35 1 -0.000000397 0.000000486 -0.000000594 36 1 -0.000000403 0.000000528 -0.000000441 37 1 -0.000000332 0.000000191 -0.000000925 38 1 -0.000000133 0.000000401 0.000000445 39 1 -0.000000345 0.000000920 0.000000444 40 1 0.000000053 0.000000143 0.000000617 41 1 -0.000000534 0.000001259 0.000000735 42 1 0.000000576 -0.000000333 0.000001111 43 1 0.000000399 -0.000001092 -0.000000844 44 1 0.000000160 0.000000579 0.000001727 45 1 0.000000308 -0.000000970 -0.000001148 46 1 -0.000000195 0.000000158 -0.000000479 47 1 0.000000254 -0.000000860 -0.000001233 48 1 -0.000000313 0.000000334 -0.000000677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002366 RMS 0.000000629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000646 RMS 0.000000121 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= 5.00D-12 DEPred=-2.71D-11 R=-1.85D-01 Trust test=-1.85D-01 RLast= 7.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-3.75039843D-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= 2.19664429D-03 Quartic linear search produced a step of -0.51256. Iteration 1 RMS(Cart)= 0.00000358 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 -0.00000 0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 -0.00000 0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 -0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 0.00000 -0.00000 0.00000 0.00000 2.53439 R5 2.65942 -0.00000 -0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 -0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 0.00000 -0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 -0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 0.00000 0.00000 -0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 -0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 -0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 -0.00000 0.00000 0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 -0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 -0.00000 -0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 -0.00000 -0.00000 0.00000 -0.00000 2.06479 R23 2.05781 -0.00000 -0.00000 0.00000 -0.00000 2.05781 R24 2.63589 0.00000 0.00000 -0.00000 0.00000 2.63589 R25 2.63763 -0.00000 -0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 0.00000 0.00000 -0.00000 0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 -0.00000 0.00000 -0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59495 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 0.00000 0.00000 -0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R38 2.04242 -0.00000 -0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 -0.00000 -0.00000 0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 0.00000 0.00000 -0.00000 0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 -0.00000 0.00000 0.00000 2.61881 R44 2.05148 -0.00000 -0.00000 0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 -0.00000 -0.00000 0.00000 -0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 0.00000 0.00000 0.00000 0.00000 2.09060 A4 1.91176 -0.00000 -0.00000 0.00000 -0.00000 1.91176 A5 2.26832 -0.00000 -0.00000 0.00000 0.00000 2.26832 A6 1.95702 -0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 0.00000 0.00000 -0.00000 0.00000 1.78985 A8 1.78952 0.00000 -0.00000 0.00000 -0.00000 1.78952 A9 1.87889 -0.00000 -0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 -0.00000 -0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 0.00000 -0.00000 0.00000 0.00000 1.90726 A14 1.91757 -0.00000 0.00000 -0.00000 0.00000 1.91757 A15 1.93940 -0.00000 -0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 -0.00000 0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 -0.00000 -0.00000 -0.00000 -0.00000 1.92505 A19 1.91038 0.00000 -0.00000 0.00000 -0.00000 1.91038 A20 1.88471 -0.00000 -0.00000 0.00000 -0.00000 1.88471 A21 1.91835 0.00000 0.00000 0.00000 0.00000 1.91835 A22 1.90272 -0.00000 -0.00000 -0.00000 -0.00000 1.90272 A23 1.88349 -0.00000 -0.00000 -0.00000 -0.00000 1.88349 A24 1.89623 -0.00000 -0.00000 0.00000 0.00000 1.89623 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90749 0.00000 -0.00000 0.00000 -0.00000 1.90749 A27 2.14424 0.00000 0.00000 0.00000 0.00000 2.14424 A28 2.10457 -0.00000 -0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 0.00000 0.00000 0.00000 0.00000 2.03435 A30 1.91942 0.00000 0.00000 0.00000 0.00000 1.91942 A31 1.92874 -0.00000 -0.00000 0.00000 -0.00000 1.92874 A32 1.92369 0.00000 -0.00000 0.00000 0.00000 1.92369 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89705 0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89485 0.00000 0.00000 -0.00000 0.00000 1.89485 A36 1.98367 -0.00000 -0.00000 0.00000 -0.00000 1.98367 A37 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A38 2.17768 0.00000 0.00000 -0.00000 0.00000 2.17768 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04553 -0.00000 -0.00000 -0.00000 -0.00000 2.04553 A41 2.15578 -0.00000 -0.00000 -0.00000 -0.00000 2.15577 A42 2.13192 0.00000 0.00000 -0.00000 0.00000 2.13192 A43 2.05488 -0.00000 -0.00000 0.00000 -0.00000 2.05488 A44 2.09637 0.00000 0.00000 -0.00000 0.00000 2.09637 A45 2.00160 0.00000 -0.00000 0.00000 0.00000 2.00160 A46 2.07282 0.00000 -0.00000 0.00000 0.00000 2.07282 A47 2.20865 -0.00000 0.00000 -0.00000 -0.00000 2.20865 A48 2.04913 0.00000 0.00000 -0.00000 0.00000 2.04913 A49 2.11211 0.00000 0.00000 -0.00000 0.00000 2.11211 A50 2.12194 -0.00000 -0.00000 0.00000 -0.00000 2.12194 A51 2.06741 -0.00000 -0.00000 -0.00000 -0.00000 2.06741 A52 2.12321 0.00000 0.00000 0.00000 0.00000 2.12322 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 1.92807 0.00000 0.00000 -0.00000 0.00000 1.92807 A55 2.14073 -0.00000 -0.00000 0.00000 0.00000 2.14073 A56 2.21437 -0.00000 -0.00000 -0.00000 -0.00000 2.21437 A57 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A58 2.11025 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.374894D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748935 -1.664367 2.622777 2 9 0 -3.555859 -0.969141 1.768333 3 9 0 -6.961805 -0.892999 -1.449304 4 8 0 -0.770953 0.251600 -1.224655 5 7 0 -2.109174 1.983785 0.749147 6 7 0 1.548947 -1.080074 0.259552 7 7 0 -1.832927 2.689720 -0.368489 8 7 0 -3.694822 3.487538 0.625652 9 7 0 8.590537 0.979974 -1.725818 10 6 0 -1.492862 -0.226080 -0.115071 11 6 0 -0.877926 -1.596623 0.293750 12 6 0 -1.355139 0.789134 1.047535 13 6 0 -2.971500 -0.419450 -0.464914 14 6 0 -0.803464 -2.546277 -0.903087 15 6 0 0.481909 -1.425976 0.908985 16 6 0 -3.932429 -0.776915 0.480840 17 6 0 -3.422342 -0.231626 -1.772450 18 6 0 2.645813 -0.977200 1.082638 19 6 0 -5.275402 -0.941807 0.182397 20 6 0 -4.759804 -0.387374 -2.124202 21 6 0 -3.227297 2.461612 1.316812 22 6 0 2.399122 -1.256183 2.404366 23 6 0 -5.667099 -0.739854 -1.134742 24 6 0 3.931037 -0.573822 0.499591 25 6 0 -2.812053 3.580258 -0.395610 26 6 0 5.129835 -0.655488 1.223746 27 6 0 3.964126 -0.089718 -0.816940 28 6 0 6.329474 -0.255695 0.656718 29 6 0 5.158990 0.311296 -1.394561 30 6 0 6.349586 0.232035 -0.658463 31 6 0 7.584887 0.644204 -1.247522 32 1 0 -1.542628 -2.019845 1.054493 33 1 0 -0.300463 1.052201 1.158503 34 1 0 -1.726051 0.385129 1.988285 35 1 0 -0.126063 -2.143091 -1.657131 36 1 0 -1.792343 -2.676705 -1.350640 37 1 0 -0.432884 -3.524750 -0.586503 38 1 0 -0.969629 1.204768 -1.298556 39 1 0 -2.689626 0.037798 -2.525140 40 1 0 -5.988800 -1.215315 0.951077 41 1 0 -5.101266 -0.239684 -3.142965 42 1 0 -3.649773 2.040208 2.217961 43 1 0 3.081136 -1.233076 3.242846 44 1 0 -2.880764 4.322627 -1.178472 45 1 0 5.131373 -1.047051 2.236265 46 1 0 3.035144 -0.032079 -1.374368 47 1 0 7.254512 -0.322909 1.220345 48 1 0 5.179381 0.688110 -2.412233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443498 0.000000 3 F 8.753992 4.686091 0.000000 4 O 4.558917 4.266602 6.299780 0.000000 5 N 4.998829 3.442588 6.054510 2.947405 0.000000 6 N 2.562470 5.324262 8.682631 3.059110 4.796747 7 N 5.879775 4.574032 6.348970 2.793786 1.350469 8 N 7.090671 4.602936 5.845316 4.737504 2.188791 9 N 9.348451 12.788396 15.667157 9.403147 11.028005 10 C 3.819704 2.890555 5.668712 1.407305 2.451574 11 C 2.841767 3.120810 6.367645 2.394352 3.813486 12 C 3.595578 2.907619 6.363841 2.406878 1.443882 13 C 4.992524 2.372978 4.137125 2.422793 2.827205 14 C 3.952142 4.147231 6.399754 2.816483 4.995620 15 C 1.750776 4.153403 7.826524 2.989371 4.285525 16 C 5.224045 1.355136 3.593891 3.736507 3.319294 17 C 6.226582 3.619240 3.615195 2.750173 3.604290 18 C 2.538183 6.239470 9.936002 4.302073 5.611466 19 C 6.539893 2.339395 2.347080 4.867657 4.348022 20 C 7.383138 4.115795 2.357955 4.138648 4.572130 21 C 5.877046 3.475902 5.731611 4.168553 1.341924 22 C 1.713894 5.995726 10.129641 5.049017 5.793261 23 C 7.492608 3.596909 1.341143 4.996330 4.860666 24 C 3.977811 7.603921 11.070415 5.075732 6.564129 25 C 7.021210 5.092438 6.191990 3.991662 2.086440 26 C 4.708228 8.708401 12.385854 6.452656 7.719732 27 C 4.964738 8.000450 10.973656 4.764840 6.605832 28 C 6.082118 9.973190 13.472178 7.362946 8.731243 29 C 6.284173 9.359061 12.180599 5.932676 7.760085 30 C 6.762408 10.268886 13.382237 7.143041 8.752178 31 C 8.187732 11.653947 14.629079 8.365089 9.987792 32 H 2.799490 2.380471 6.075052 3.308997 4.055029 33 H 3.259613 3.880119 7.413362 2.557687 2.075297 34 H 3.275450 2.287056 6.392476 3.354552 2.058627 35 H 4.394589 4.987531 6.952215 2.517432 5.172428 36 H 4.824000 3.969100 5.469431 3.103882 5.121490 37 H 3.893225 4.672191 7.092063 3.844781 5.910826 38 H 5.153858 4.562924 6.350553 0.976455 2.469518 39 H 6.420446 4.494241 4.502813 2.327720 3.852888 40 H 6.956530 2.578315 2.610069 5.840512 5.032546 41 H 8.336568 5.200119 2.599406 4.761606 5.389338 42 H 5.765101 3.044202 5.746485 4.830976 2.129330 43 H 2.451460 6.803937 11.090203 6.082878 6.595912 44 H 7.966700 6.094442 6.628046 4.585488 3.127499 45 H 4.442547 8.700174 12.643263 6.964330 7.988930 46 H 4.885518 7.361792 10.034231 3.819589 5.919209 47 H 6.788877 10.843525 14.476039 8.409290 9.655127 48 H 7.107343 9.824868 12.281512 6.083367 8.049605 6 7 8 9 10 6 N 0.000000 7 N 5.103219 0.000000 8 N 6.963779 2.256432 0.000000 9 N 7.600624 10.649609 12.757247 0.000000 10 C 3.181548 2.946482 4.380441 10.282218 0.000000 11 C 2.481472 4.441095 5.821834 10.018448 1.556813 12 C 3.542396 2.417774 3.596316 10.326877 1.549607 13 C 4.625550 3.312490 4.120326 11.714477 1.531715 14 C 3.005880 5.362952 6.863230 10.067700 2.545497 15 C 1.296140 4.891764 6.455074 8.858929 2.527481 16 C 5.494211 4.140873 4.273521 12.836692 2.570995 17 C 5.437151 3.609932 4.433657 12.073914 2.543586 18 C 1.375197 5.967510 7.768293 6.859861 4.373479 19 C 6.826186 5.034094 4.723750 14.127944 3.861135 20 C 6.779561 4.595394 4.869377 13.426092 3.838689 21 C 6.039357 2.199213 1.322424 12.292845 3.504603 22 C 2.313879 6.416316 7.924826 7.771257 4.749338 23 C 7.357386 5.200961 4.985951 14.373147 4.327580 24 C 2.447093 6.680386 8.640849 5.392370 5.469682 25 C 6.416092 1.323813 1.353091 11.770725 4.038214 26 C 3.732654 7.887058 9.767137 4.832299 6.770299 27 C 2.823603 6.444548 8.575390 4.834664 5.503630 28 C 4.867318 8.737924 10.700434 3.509381 7.860374 29 C 4.207661 7.456314 9.620799 3.511748 6.795072 30 C 5.060684 8.548557 10.636607 2.592396 7.874589 31 C 6.455771 9.677399 11.782409 1.163117 9.189416 32 H 3.327602 4.928403 5.928500 10.927492 2.141950 33 H 2.962267 2.713230 4.211469 9.347427 2.162824 34 H 3.982580 3.298021 3.918899 10.980910 2.202739 35 H 2.758503 5.284888 7.046355 9.259447 2.814430 36 H 4.038090 5.455711 6.747077 11.014366 2.760776 37 H 3.258819 6.373954 7.828266 10.149517 3.496716 38 H 3.740511 1.953302 4.042313 9.572348 1.929180 39 H 5.193231 3.523885 4.778976 11.347629 2.703758 40 H 7.570609 5.853361 5.242620 14.984730 4.725327 41 H 7.517227 5.192414 5.483862 13.818876 4.710510 42 H 6.371673 3.226844 2.152265 12.903592 3.902738 43 H 3.357239 7.251074 8.662997 7.742009 5.762908 44 H 7.132982 2.102480 2.148238 11.960922 4.873175 45 H 4.091730 8.321638 10.052775 5.636731 7.076953 46 H 2.444744 5.667283 7.853676 5.657752 4.703861 47 H 5.835229 9.704735 11.608665 3.487455 8.849253 48 H 4.842000 7.573361 9.788617 3.491752 7.115584 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529642 3.903106 3.068513 0.000000 15 C 1.502261 2.881085 3.850549 2.488145 0.000000 16 C 3.168108 3.068562 1.394853 3.851794 4.482295 17 C 3.550556 3.642471 1.395775 3.601656 4.884644 18 C 3.663709 4.373647 5.853222 4.278156 2.216762 19 C 4.447356 4.371851 2.449456 4.873482 5.823142 20 C 4.730512 4.799566 2.439733 4.669541 6.144467 21 C 4.799528 2.524810 3.397131 5.990148 5.388680 22 C 3.912754 4.485397 6.146257 4.781228 2.437355 23 C 5.070584 5.068840 2.795994 5.193436 6.515972 24 C 4.920836 5.486489 6.971307 5.317291 3.576347 25 C 5.569215 3.463472 4.003485 6.467333 6.133068 26 C 6.151734 6.646268 8.278824 6.580466 4.721858 27 C 5.191326 5.704668 6.952378 5.363956 4.109773 28 C 7.340058 7.765159 9.369792 7.652357 5.968853 29 C 6.552473 6.973238 8.216027 6.630093 5.495409 30 C 7.515826 7.910979 9.345831 7.677564 6.295675 31 C 8.889096 9.231054 10.638663 8.981216 7.706390 32 H 1.095297 2.815237 2.628980 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177584 2.610694 34 H 2.741916 1.088946 2.866474 4.219519 3.052880 35 H 2.160986 4.174181 3.533954 1.090877 2.732917 36 H 2.169506 4.237267 2.696316 1.093251 3.441287 37 H 2.165775 4.704278 4.012760 1.093144 2.734627 38 H 3.223606 2.413610 2.709342 3.775493 3.728406 39 H 3.728234 3.887077 2.129099 3.586936 4.898416 40 H 5.167060 5.049548 3.426738 5.665430 6.474274 41 H 5.611496 5.714212 3.426394 5.367358 6.999816 42 H 4.961075 2.863639 3.702403 6.235244 5.549653 43 H 4.950102 5.346893 7.144500 5.831241 3.498585 44 H 6.419993 4.446146 4.796321 7.181425 6.979361 45 H 6.339327 6.845399 8.564274 6.879352 4.850027 46 H 4.532387 5.080806 6.087441 4.612831 3.698061 47 H 8.283567 8.682891 10.364398 8.624576 6.868904 48 H 7.016646 7.394603 8.453142 6.966579 6.129118 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608747 6.747585 0.000000 19 C 1.385581 2.785608 7.972286 0.000000 20 C 2.760894 1.391686 8.091655 2.427681 0.000000 21 C 3.418204 4.103061 6.809822 4.130969 4.722910 22 C 6.634621 7.237745 1.373191 7.995893 8.515455 23 C 2.370772 2.388284 8.606835 1.388908 1.387969 24 C 7.866111 7.703990 1.467808 9.219249 9.080186 25 C 4.583488 4.098609 7.262502 5.181820 4.745932 26 C 9.093475 9.071747 2.508740 10.461136 10.444405 27 C 8.031940 7.449366 2.476685 9.332396 8.826352 28 C 10.276637 10.049844 3.777742 11.634814 11.433414 29 C 9.346402 8.606789 3.756700 10.627022 9.970104 30 C 10.394029 9.846143 4.267507 11.714321 11.222772 31 C 11.732663 11.054488 5.696757 13.036377 12.418700 32 H 2.754106 3.837012 4.316357 3.981999 4.808252 33 H 4.122629 4.470439 3.578374 5.447832 5.721385 34 H 2.913905 4.171440 4.667904 4.197605 5.168459 35 H 4.574470 3.812146 4.068037 5.598450 4.977173 36 H 3.397571 2.968709 5.339138 4.182317 3.826912 37 H 4.575657 4.603042 4.330637 5.541912 5.561464 38 H 3.983905 2.881598 4.847936 5.033954 4.193094 39 H 3.353242 1.084438 6.520214 3.869965 2.151084 40 H 2.154526 3.869361 8.638897 1.083796 3.413688 41 H 3.845355 2.167294 8.855330 3.403135 1.084567 42 H 3.321696 4.597427 7.073055 3.959622 5.097029 43 H 7.551613 8.273532 2.218441 8.904096 9.539432 44 H 5.464855 4.624644 7.983974 5.941424 5.158421 45 H 9.236178 9.481600 2.741120 10.608035 10.829784 46 H 7.248700 6.472821 2.661148 8.503899 7.838986 47 H 11.220546 11.088750 4.656948 12.588055 12.471325 48 H 9.671673 8.674381 4.626699 10.894551 10.001351 21 22 23 24 25 21 C 0.000000 22 C 6.830912 0.000000 23 C 4.712976 8.823594 0.000000 24 C 7.818149 2.537824 9.737702 0.000000 25 C 2.087147 7.641163 5.230771 7.970384 0.000000 26 C 8.920013 3.035044 11.051849 1.402920 9.145351 27 C 7.923304 3.766522 9.658373 1.403105 7.717696 28 C 9.957477 4.416211 12.139255 2.424540 9.969426 29 C 9.072222 4.950324 10.880102 2.424688 8.673035 30 C 10.029427 5.215542 12.065328 2.799977 9.757834 31 C 11.259755 6.621171 13.324544 4.229256 10.837090 32 H 4.794828 4.235886 4.841734 5.688578 5.922448 33 H 3.252362 3.764116 6.105016 4.580798 3.887727 34 H 2.648849 4.459157 5.152742 5.927769 4.131731 35 H 6.298038 4.864043 5.739777 4.855319 6.446914 36 H 5.964621 5.803993 4.337250 6.372014 6.411043 37 H 6.875164 4.702335 5.954261 5.378790 7.495199 38 H 3.676529 5.578207 5.086710 5.514820 3.138915 39 H 4.574337 7.202067 3.376877 7.304537 4.135082 40 H 4.612967 8.512988 2.163377 9.950806 5.907860 41 H 5.540611 9.384134 2.145529 9.744864 5.232629 42 H 1.080805 6.891304 4.799893 8.200893 3.147107 43 H 7.560202 1.081076 9.794803 2.946591 8.434229 44 H 3.132076 8.475674 5.778779 8.555218 1.081067 45 H 9.111721 2.745394 11.316583 2.163512 9.562257 46 H 7.258037 4.022659 8.734266 2.146587 6.942381 47 H 10.845791 5.084065 13.141093 3.409975 10.917040 48 H 9.366073 5.891497 11.014409 3.410213 8.734661 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812627 6.127969 8.077156 7.506249 8.384046 33 H 5.692855 4.836638 6.776315 6.072290 6.942420 34 H 6.976430 6.361830 8.189946 7.671563 8.499684 35 H 6.175506 4.653161 7.112673 5.833073 6.969404 36 H 7.656980 6.333584 8.709460 7.566446 8.673575 37 H 6.515635 5.584464 7.613265 6.829147 7.753741 38 H 6.857552 5.123435 7.696295 6.194148 7.411264 39 H 8.699354 6.870708 9.568413 7.934341 9.231986 40 H 11.136059 10.171214 12.359102 11.493728 12.526820 41 H 11.131778 9.360247 12.045732 10.422732 11.726777 42 H 9.237790 8.468688 10.358283 9.676454 10.560800 43 H 2.933861 4.309153 4.265564 5.311130 5.296180 44 H 9.732522 8.151811 10.447844 8.987498 10.109537 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254342 3.315307 0.000000 34 H 9.860584 2.586408 1.779276 0.000000 35 H 8.209479 3.061822 4.262405 4.716027 0.000000 36 H 9.948443 2.505692 4.735636 4.530744 1.776280 37 H 9.061002 2.487799 4.900108 4.856847 1.774644 38 H 8.573014 4.032778 2.551116 3.470922 3.471072 39 H 10.371386 4.285239 4.506255 4.628187 3.475856 40 H 13.875757 4.519558 6.127139 4.669931 6.483456 41 H 12.857388 5.783730 6.574139 6.173507 5.530217 42 H 11.839594 4.719931 3.649176 2.548087 6.703198 43 H 6.631090 5.175625 4.582815 5.225089 5.926552 44 H 11.093485 6.855924 4.776515 5.183204 7.044360 45 H 4.584413 6.847277 5.922269 7.009771 6.633284 46 H 4.601479 5.550368 4.326358 5.843840 3.811766 47 H 2.671109 8.960847 7.679349 9.041104 8.128088 48 H 2.673001 8.033469 6.550680 8.193982 6.060827 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968048 4.812842 0.000000 39 H 3.090808 4.641438 2.413445 0.000000 40 H 5.004380 6.210141 6.009138 4.953679 0.000000 41 H 4.483354 6.254674 4.749601 2.504938 4.301250 42 H 6.199535 7.012999 4.499669 5.237226 4.204102 43 H 6.850911 5.680143 6.555616 8.257510 9.355013 44 H 7.085545 8.241594 3.658948 4.495531 6.698035 45 H 7.966147 6.713267 7.401882 9.220406 11.195457 46 H 5.504475 4.984646 4.192105 5.839704 9.393578 47 H 9.695149 8.521299 8.735854 10.632246 13.276077 48 H 7.813700 7.251137 6.270370 7.896640 11.817917 41 42 43 44 45 41 H 0.000000 42 H 6.003688 0.000000 43 H 10.426750 7.554463 0.000000 44 H 5.441005 4.163721 9.271362 0.000000 45 H 11.588565 9.308062 2.291567 10.231725 0.000000 46 H 8.328997 7.866850 4.771077 7.348456 4.296628 47 H 13.103841 11.201919 4.726096 11.404348 2.462559 48 H 10.348260 10.060856 6.330364 8.927364 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864657 0.0631279 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3643859538 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3100420675 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. 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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2817 2614. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 114. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1533 430. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 3 cycles NFock= 3 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 0.000000295 -0.000000706 -0.000000608 2 9 0.000000235 -0.000000258 0.000000237 3 9 -0.000000250 0.000000904 0.000000899 4 8 -0.000000138 0.000000407 0.000000214 5 7 0.000000348 -0.000000077 0.000001050 6 7 -0.000000002 -0.000000071 -0.000000580 7 7 0.000000141 0.000000180 0.000001013 8 7 0.000000291 -0.000000041 0.000001613 9 7 -0.000000215 -0.000000127 -0.000001084 10 6 0.000000020 0.000000091 0.000000186 11 6 -0.000000086 -0.000000001 -0.000000283 12 6 0.000000196 -0.000000249 0.000000497 13 6 -0.000000138 0.000000320 0.000000429 14 6 -0.000000304 0.000000295 -0.000000616 15 6 0.000000029 -0.000000419 -0.000000394 16 6 -0.000000037 0.000000125 0.000000487 17 6 -0.000000295 0.000000727 0.000000491 18 6 0.000000127 -0.000000465 -0.000000698 19 6 0.000000080 0.000000318 0.000000638 20 6 -0.000000373 0.000000941 0.000000677 21 6 0.000000362 -0.000000148 0.000001217 22 6 0.000000341 -0.000001000 -0.000000761 23 6 -0.000000291 0.000000708 0.000000702 24 6 0.000000066 -0.000000423 -0.000000764 25 6 0.000000233 0.000000412 0.000001539 26 6 0.000000049 -0.000000733 -0.000000990 27 6 -0.000000167 -0.000000120 -0.000000610 28 6 0.000000086 -0.000000731 -0.000000837 29 6 -0.000000399 0.000000020 -0.000000841 30 6 -0.000000180 -0.000000292 -0.000000917 31 6 0.000000193 -0.000000093 -0.000001179 32 1 0.000000026 -0.000000201 -0.000000342 33 1 0.000000267 -0.000000330 0.000000349 34 1 0.000000393 -0.000000455 0.000000389 35 1 -0.000000403 0.000000472 -0.000000588 36 1 -0.000000400 0.000000508 -0.000000469 37 1 -0.000000337 0.000000190 -0.000000917 38 1 -0.000000103 0.000000421 0.000000532 39 1 -0.000000393 0.000000897 0.000000446 40 1 0.000000067 0.000000144 0.000000611 41 1 -0.000000520 0.000001258 0.000000758 42 1 0.000000550 -0.000000370 0.000001179 43 1 0.000000444 -0.000001194 -0.000000844 44 1 0.000000137 0.000000535 0.000001709 45 1 0.000000306 -0.000000994 -0.000001130 46 1 -0.000000202 0.000000158 -0.000000487 47 1 0.000000249 -0.000000857 -0.000001248 48 1 -0.000000298 0.000000323 -0.000000675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001709 RMS 0.000000590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000041 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= 9.09D-12 DEPred=-3.37D-11 R=-2.69D-01 Trust test=-2.69D-01 RLast= 3.36D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-2.14491891D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 -0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 -0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 -0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 -0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59495 -0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 -0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 -0.00000 0.00000 -0.00000 -0.00000 1.86151 A3 2.09060 0.00000 0.00000 -0.00000 -0.00000 2.09060 A4 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 -0.00000 0.00000 -0.00000 -0.00000 2.26832 A6 1.95702 -0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 -0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 0.00000 0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 -0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 0.00000 0.00000 -0.00000 -0.00000 1.90030 A11 1.93689 0.00000 0.00000 0.00000 0.00000 1.93689 A12 1.92264 -0.00000 0.00000 -0.00000 -0.00000 1.92264 A13 1.90726 0.00000 0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 -0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.94453 -0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 -0.00000 0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 0.00000 0.00000 -0.00000 -0.00000 1.92505 A19 1.91038 -0.00000 0.00000 -0.00000 -0.00000 1.91038 A20 1.88471 0.00000 0.00000 0.00000 0.00000 1.88471 A21 1.91835 -0.00000 0.00000 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2.11025 A59 2.25088 0.00000 0.00000 0.00000 0.00000 2.25088 A60 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 A61 2.08615 0.00000 0.00000 0.00000 0.00000 2.08615 A62 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A63 2.12607 -0.00000 0.00000 0.00000 0.00000 2.12607 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.07631 0.00000 0.00000 -0.00000 -0.00000 2.07631 A66 2.00532 -0.00000 0.00000 -0.00000 -0.00000 2.00532 A67 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A68 2.15574 0.00000 0.00000 0.00000 0.00000 2.15574 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09860 -0.00000 0.00000 0.00000 0.00000 2.09860 A71 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A72 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A73 2.07171 -0.00000 0.00000 -0.00000 -0.00000 2.07171 A74 2.10427 -0.00000 0.00000 -0.00000 -0.00000 2.10427 A75 2.09013 -0.00000 0.00000 -0.00000 -0.00000 2.09013 A76 2.10304 0.00000 0.00000 0.00000 0.00000 2.10304 A77 2.08999 -0.00000 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0.00000 0.00000 -0.00688 D85 0.00364 -0.00000 0.00000 -0.00000 -0.00000 0.00364 D86 -3.12485 -0.00000 0.00000 -0.00001 -0.00001 -3.12485 D87 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D88 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D89 -2.95859 -0.00000 0.00000 -0.00004 -0.00004 -2.95863 D90 0.18581 -0.00000 0.00000 -0.00004 -0.00004 0.18577 D91 0.20002 -0.00000 0.00000 -0.00004 -0.00004 0.19997 D92 -2.93877 -0.00000 0.00000 -0.00004 -0.00004 -2.93881 D93 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D94 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D95 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D96 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13924 -0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00291 -0.00000 0.00000 -0.00000 -0.00000 -0.00291 D99 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 D100 3.13945 -0.00000 0.00000 -0.00000 -0.00000 3.13945 D101 -3.12983 0.00000 0.00000 -0.00000 -0.00000 -3.12983 D102 0.02596 -0.00000 0.00000 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0.00000 0.00000 -0.00560 D121 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.075729D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664385 2.622768 2 9 0 -3.555854 -0.969136 1.768335 3 9 0 -6.961810 -0.892986 -1.449291 4 8 0 -0.770954 0.251602 -1.224660 5 7 0 -2.109167 1.983783 0.749152 6 7 0 1.548945 -1.080073 0.259548 7 7 0 -1.832923 2.689722 -0.368483 8 7 0 -3.694825 3.487527 0.625657 9 7 0 8.590537 0.979979 -1.725811 10 6 0 -1.492861 -0.226080 -0.115075 11 6 0 -0.877927 -1.596625 0.293740 12 6 0 -1.355131 0.789131 1.047534 13 6 0 -2.971501 -0.419446 -0.464914 14 6 0 -0.803464 -2.546274 -0.903101 15 6 0 0.481908 -1.425982 0.908978 16 6 0 -3.932427 -0.776909 0.480843 17 6 0 -3.422346 -0.231621 -1.772448 18 6 0 2.645811 -0.977205 1.082635 19 6 0 -5.275402 -0.941798 0.182404 20 6 0 -4.759809 -0.387367 -2.124197 21 6 0 -3.227293 2.461602 1.316816 22 6 0 2.399120 -1.256202 2.404361 23 6 0 -5.667102 -0.739844 -1.134734 24 6 0 3.931036 -0.573823 0.499592 25 6 0 -2.812054 3.580254 -0.395603 26 6 0 5.129828 -0.655450 1.223762 27 6 0 3.964132 -0.089754 -0.816952 28 6 0 6.329467 -0.255656 0.656736 29 6 0 5.158996 0.311261 -1.394572 30 6 0 6.349586 0.232037 -0.658459 31 6 0 7.584887 0.644208 -1.247517 32 1 0 -1.542631 -2.019849 1.054481 33 1 0 -0.300454 1.052197 1.158495 34 1 0 -1.726037 0.385124 1.988284 35 1 0 -0.126060 -2.143086 -1.657141 36 1 0 -1.792343 -2.676697 -1.350657 37 1 0 -0.432887 -3.524749 -0.586520 38 1 0 -0.969628 1.204771 -1.298557 39 1 0 -2.689631 0.037801 -2.525141 40 1 0 -5.988798 -1.215304 0.951086 41 1 0 -5.101274 -0.239676 -3.142958 42 1 0 -3.649768 2.040193 2.217964 43 1 0 3.081133 -1.233107 3.242842 44 1 0 -2.880768 4.322625 -1.178464 45 1 0 5.131360 -1.046980 2.236293 46 1 0 3.035155 -0.032144 -1.374391 47 1 0 7.254500 -0.322839 1.220375 48 1 0 5.179392 0.688046 -2.412254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443491 0.000000 3 F 8.753986 4.686091 0.000000 4 O 4.558921 4.266601 6.299781 0.000000 5 N 4.998830 3.442582 6.054510 2.947405 0.000000 6 N 2.562469 5.324258 8.682631 3.059112 4.796740 7 N 5.879779 4.574027 6.348970 2.793787 1.350469 8 N 7.090672 4.602919 5.845296 4.737500 2.188791 9 N 9.348453 12.788390 15.667162 9.403149 11.027998 10 C 3.819705 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367644 2.394352 3.813485 12 C 3.595579 2.907617 6.363843 2.406878 1.443882 13 C 4.992522 2.372978 4.137125 2.422793 2.827205 14 C 3.952140 4.147238 6.399758 2.816481 4.995620 15 C 1.750776 4.153399 7.826522 2.989374 4.285523 16 C 5.224040 1.355136 3.593890 3.736507 3.319290 17 C 6.226581 3.619240 3.615195 2.750174 3.604293 18 C 2.538183 6.239463 9.936001 4.302076 5.611459 19 C 6.539887 2.339395 2.347080 4.867657 4.348020 20 C 7.383135 4.115794 2.357955 4.138649 4.572132 21 C 5.877045 3.475886 5.731598 4.168549 1.341924 22 C 1.713894 5.995719 10.129638 5.049022 5.793260 23 C 7.492603 3.596909 1.341143 4.996331 4.860666 24 C 3.977812 7.603914 11.070416 5.075734 6.564121 25 C 7.021213 5.092427 6.191979 3.991660 2.086440 26 C 4.708228 8.708388 12.385852 6.452653 7.719705 27 C 4.964740 8.000450 10.973661 4.764849 6.605845 28 C 6.082118 9.973178 13.472178 7.362943 8.731218 29 C 6.284175 9.359060 12.180604 5.932683 7.760095 30 C 6.762410 10.268879 13.382240 7.143042 8.752170 31 C 8.187733 11.653941 14.629083 8.365090 9.987784 32 H 2.799490 2.380473 6.075047 3.308996 4.055029 33 H 3.259620 3.880118 7.413362 2.557684 2.075297 34 H 3.275444 2.287057 6.392481 3.354552 2.058628 35 H 4.394587 4.987537 6.952224 2.517431 5.172428 36 H 4.823999 3.969112 5.469437 3.103876 5.121489 37 H 3.893223 4.672196 7.092064 3.844780 5.910825 38 H 5.153863 4.562922 6.350554 0.976454 2.469518 39 H 6.420446 4.494241 4.502813 2.327722 3.852893 40 H 6.956523 2.578316 2.610068 5.840512 5.032542 41 H 8.336565 5.200119 2.599406 4.761607 5.389341 42 H 5.765096 3.044183 5.746470 4.830972 2.129329 43 H 2.451459 6.803929 11.090198 6.082886 6.595914 44 H 7.966704 6.094431 6.628034 4.585486 3.127499 45 H 4.442547 8.700157 12.643259 6.964325 7.988889 46 H 4.885520 7.361798 10.034239 3.819606 5.919243 47 H 6.788877 10.843510 14.476036 8.409285 9.655092 48 H 7.107345 9.824872 12.281520 6.083378 8.049629 6 7 8 9 10 6 N 0.000000 7 N 5.103215 0.000000 8 N 6.963772 2.256432 0.000000 9 N 7.600624 10.649605 12.757246 0.000000 10 C 3.181546 2.946482 4.380434 10.282216 0.000000 11 C 2.481472 4.441095 5.821827 10.018448 1.556813 12 C 3.542387 2.417774 3.596315 10.326867 1.549607 13 C 4.625549 3.312489 4.120313 11.714477 1.531716 14 C 3.005882 5.362952 6.863222 10.067700 2.545497 15 C 1.296140 4.891765 6.455070 8.858929 2.527481 16 C 5.494209 4.140870 4.273504 12.836691 2.570995 17 C 5.437152 3.609935 4.433646 12.073919 2.543586 18 C 1.375198 5.967508 7.768289 6.859862 4.373478 19 C 6.826184 5.034091 4.723729 14.127943 3.861135 20 C 6.779563 4.595397 4.869362 13.426098 3.838689 21 C 6.039349 2.199213 1.322424 12.292840 3.504597 22 C 2.313879 6.416320 7.924828 7.771259 4.749339 23 C 7.357386 5.200961 4.985932 14.373150 4.327580 24 C 2.447093 6.680382 8.640845 5.392371 5.469680 25 C 6.416088 1.323813 1.353091 11.770725 4.038210 26 C 3.732657 7.887034 9.767112 4.832300 6.770292 27 C 2.823599 6.444568 8.575411 4.834665 5.503634 28 C 4.867320 8.737902 10.700411 3.509382 7.860368 29 C 4.207658 7.456330 9.620818 3.511749 6.795075 30 C 5.060684 8.548553 10.636604 2.592397 7.874587 31 C 6.455771 9.677395 11.782408 1.163117 9.189414 32 H 3.327603 4.928403 5.928492 10.927492 2.141949 33 H 2.962255 2.713229 4.211472 9.347415 2.162824 34 H 3.982567 3.298021 3.918900 10.980895 2.202740 35 H 2.758503 5.284889 7.046350 9.259445 2.814432 36 H 4.038091 5.455710 6.747067 11.014364 2.760775 37 H 3.258824 6.373954 7.828257 10.149519 3.496716 38 H 3.740510 1.953304 4.042310 9.572348 1.929180 39 H 5.193233 3.523891 4.778970 11.347636 2.703759 40 H 7.570607 5.853357 5.242598 14.984728 4.725327 41 H 7.517230 5.192418 5.483849 13.818884 4.710510 42 H 6.371662 3.226844 2.152265 12.903585 3.902732 43 H 3.357239 7.251082 8.663004 7.742015 5.762910 44 H 7.132979 2.102480 2.148239 11.960925 4.873171 45 H 4.091737 8.321601 10.052733 5.636731 7.076943 46 H 2.444735 5.667326 7.853719 5.657753 4.703872 47 H 5.835233 9.704702 11.608629 3.487455 8.849243 48 H 4.841995 7.573392 9.788653 3.491753 7.115590 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068515 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482293 17 C 3.550555 3.642473 1.395775 3.601656 4.884644 18 C 3.663710 4.373639 5.853221 4.278157 2.216762 19 C 4.447356 4.371852 2.449455 4.873488 5.823140 20 C 4.730511 4.799568 2.439733 4.669542 6.144466 21 C 4.799522 2.524810 3.397121 5.990142 5.388675 22 C 3.912754 4.485395 6.146256 4.781227 2.437354 23 C 5.070583 5.068841 2.795994 5.193440 6.515971 24 C 4.920836 5.486479 6.971307 5.317293 3.576347 25 C 5.569211 3.463471 4.003477 6.467328 6.133067 26 C 6.151737 6.646244 8.278819 6.580479 4.721860 27 C 5.191323 5.704674 6.952383 5.363943 4.109771 28 C 7.340061 7.765137 9.369788 7.652367 5.968855 29 C 6.552470 6.973241 8.216031 6.630081 5.495407 30 C 7.515826 7.910969 9.345831 7.677564 6.295675 31 C 8.889096 9.231045 10.638663 8.981215 7.706391 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610693 34 H 2.741915 1.088946 2.866478 4.219519 3.052872 35 H 2.160986 4.174180 3.533960 1.090877 2.732916 36 H 2.169506 4.237268 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734627 38 H 3.223606 2.413609 2.709342 3.775491 3.728408 39 H 3.728232 3.887080 2.129099 3.586933 4.898418 40 H 5.167060 5.049548 3.426738 5.665437 6.474272 41 H 5.611494 5.714215 3.426394 5.367358 6.999816 42 H 4.961067 2.863638 3.702392 6.235236 5.549645 43 H 4.950101 5.346893 7.144499 5.831238 3.498585 44 H 6.419990 4.446145 4.796314 7.181420 6.979361 45 H 6.339334 6.845365 8.564267 6.879376 4.850032 46 H 4.532380 5.080829 6.087451 4.612804 3.698057 47 H 8.283571 8.682862 10.364392 8.624592 6.868907 48 H 7.016641 7.394616 8.453149 6.966559 6.129115 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608744 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418189 4.103054 6.809816 4.130953 4.722901 22 C 6.634616 7.237746 1.373191 7.995888 8.515455 23 C 2.370772 2.388284 8.606835 1.388909 1.387969 24 C 7.866108 7.703993 1.467808 9.219247 9.080189 25 C 4.583477 4.098604 7.262500 5.181808 4.745925 26 C 9.093467 9.071746 2.508741 10.461129 10.444406 27 C 8.031943 7.449373 2.476685 9.332399 8.826359 28 C 10.276630 10.049844 3.777743 11.634808 11.433415 29 C 9.346404 8.606796 3.756700 10.627025 9.970112 30 C 10.394026 9.846147 4.267508 11.714320 11.222776 31 C 11.732661 11.054493 5.696758 13.036377 12.418705 32 H 2.754104 3.837006 4.316358 3.981996 4.808246 33 H 4.122629 4.470439 3.578366 5.447832 5.721386 34 H 2.913908 4.171445 4.667890 4.197609 5.168464 35 H 4.574478 3.812151 4.068037 5.598458 4.977180 36 H 3.397580 2.968706 5.339138 4.182326 3.826912 37 H 4.575661 4.603040 4.330640 5.541915 5.561463 38 H 3.983905 2.881600 4.847938 5.033954 4.193096 39 H 3.353242 1.084438 6.520218 3.869964 2.151084 40 H 2.154526 3.869361 8.638893 1.083796 3.413687 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321679 4.597418 7.073046 3.959604 5.097018 43 H 7.551608 8.273533 2.218441 8.904090 9.539432 44 H 5.464844 4.624638 7.983974 5.941412 5.158413 45 H 9.236168 9.481599 2.741122 10.608026 10.829783 46 H 7.248708 6.472832 2.661148 8.503907 7.838996 47 H 11.220536 11.088749 4.656949 12.588047 12.471325 48 H 9.671679 8.674390 4.626699 10.894557 10.001361 21 22 23 24 25 21 C 0.000000 22 C 6.830911 0.000000 23 C 4.712963 8.823591 0.000000 24 C 7.818142 2.537824 9.737702 0.000000 25 C 2.087147 7.641167 5.230762 7.970382 0.000000 26 C 8.919986 3.035042 11.051847 1.402920 9.145327 27 C 7.923319 3.766526 9.658379 1.403105 7.717719 28 C 9.957453 4.416210 12.139254 2.424540 9.969404 29 C 9.072235 4.950328 10.880107 2.424689 8.673055 30 C 10.029421 5.215544 12.065330 2.799978 9.757832 31 C 11.259750 6.621174 13.324547 4.229257 10.837089 32 H 4.794822 4.235886 4.841729 5.688578 5.922443 33 H 3.252365 3.764118 6.105016 4.580786 3.887728 34 H 2.648849 4.459147 5.152746 5.927753 4.131732 35 H 6.298034 4.864041 5.739786 4.855319 6.446911 36 H 5.964614 5.803992 4.337255 6.372015 6.411036 37 H 6.875158 4.702333 5.954262 5.378795 7.495195 38 H 3.676527 5.578212 5.086711 5.514821 3.138914 39 H 4.574334 7.202071 3.376877 7.304542 4.135081 40 H 4.612950 8.512981 2.163376 9.950802 5.907847 41 H 5.540604 9.384135 2.145529 9.744868 5.232624 42 H 1.080805 6.891300 4.799878 8.200883 3.147107 43 H 7.560205 1.081076 9.794800 2.946593 8.434238 44 H 3.132077 8.475680 5.778768 8.555218 1.081067 45 H 9.111678 2.745388 11.316579 2.163512 9.562217 46 H 7.258073 4.022664 8.734275 2.146586 6.942427 47 H 10.845755 5.084063 13.141089 3.409975 10.917006 48 H 9.366100 5.891502 11.014417 3.410213 8.734699 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453045 1.429280 32 H 6.812631 6.127965 8.077159 7.506246 8.384047 33 H 5.692827 4.836645 6.776289 6.072292 6.942407 34 H 6.976401 6.361830 8.189918 7.671561 8.499669 35 H 6.175518 4.653146 7.112683 5.833059 6.969403 36 H 7.656991 6.333571 8.709470 7.566434 8.673574 37 H 6.515657 5.584448 7.613284 6.829134 7.753745 38 H 6.857542 5.123449 7.696285 6.194160 7.411264 39 H 8.699357 6.870717 9.568416 7.934350 9.231992 40 H 11.136051 10.171216 12.359095 11.493730 12.526818 41 H 11.131781 9.360255 12.045737 10.422741 11.726783 42 H 9.237761 8.468699 10.358257 9.676464 10.560792 43 H 2.933857 4.309160 4.265563 5.311138 5.296185 44 H 9.732500 8.151836 10.447825 8.987522 10.109538 45 H 1.085595 3.406025 2.134632 3.876695 3.391099 46 H 3.395080 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254329 3.315311 0.000000 34 H 9.860570 2.586411 1.779276 0.000000 35 H 8.209477 3.061822 4.262400 4.716026 0.000000 36 H 9.948441 2.505692 4.735634 4.530748 1.776280 37 H 9.061005 2.487798 4.900107 4.856847 1.774644 38 H 8.573014 4.032777 2.551113 3.470922 3.471072 39 H 10.371393 4.285234 4.506256 4.628192 3.475858 40 H 13.875755 4.519556 6.127140 4.669934 6.483466 41 H 12.857396 5.783723 6.574139 6.173512 5.530224 42 H 11.839587 4.719922 3.649180 2.548087 6.703192 43 H 6.631095 5.175624 4.582821 5.225081 5.926549 44 H 11.093487 6.855919 4.776515 5.183204 7.044357 45 H 4.584413 6.847285 5.922229 7.009731 6.633306 46 H 4.601480 5.550361 4.326383 5.843855 3.811733 47 H 2.671109 8.960852 7.679315 9.041069 8.128103 48 H 2.673002 8.033464 6.550693 8.193989 6.060803 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812841 0.000000 39 H 3.090799 4.641434 2.413449 0.000000 40 H 5.004391 6.210146 6.009137 4.953679 0.000000 41 H 4.483352 6.254671 4.749604 2.504938 4.301250 42 H 6.199528 7.012990 4.499667 5.237221 4.204082 43 H 6.850909 5.680139 6.555625 8.257515 9.355005 44 H 7.085537 8.241589 3.658947 4.495530 6.698021 45 H 7.966169 6.713305 7.401866 9.220408 11.195446 46 H 5.504449 4.984611 4.192135 5.839717 9.393585 47 H 9.695164 8.521327 8.735840 10.632248 13.276067 48 H 7.813679 7.251112 6.270389 7.896651 11.817922 41 42 43 44 45 41 H 0.000000 42 H 6.003679 0.000000 43 H 10.426751 7.554462 0.000000 44 H 5.440999 4.163721 9.271373 0.000000 45 H 11.588567 9.308018 2.291553 10.231687 0.000000 46 H 8.329008 7.866879 4.771086 7.348506 4.296628 47 H 13.103844 11.201882 4.726092 11.404316 2.462558 48 H 10.348271 10.060880 6.330374 8.927407 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864663 0.0631279 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3649708578 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3106269277 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2399 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3188 2872. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000360 -0.000001056 -0.000000548 2 9 0.000000223 -0.000000286 0.000000430 3 9 -0.000000358 0.000000894 0.000000862 4 8 -0.000000239 0.000000374 0.000000179 5 7 0.000000147 -0.000000064 0.000000774 6 7 -0.000000008 -0.000000338 -0.000000472 7 7 0.000000129 0.000000251 0.000001136 8 7 0.000000370 0.000000180 0.000001571 9 7 -0.000000274 -0.000000159 -0.000001053 10 6 -0.000000070 0.000000181 0.000000298 11 6 0.000000019 -0.000000041 -0.000000363 12 6 0.000000320 -0.000000207 0.000000388 13 6 -0.000000045 0.000000367 0.000000248 14 6 -0.000000345 0.000000295 -0.000000561 15 6 0.000000061 -0.000000075 -0.000000531 16 6 0.000000154 0.000000145 0.000000399 17 6 -0.000000292 0.000000759 0.000000503 18 6 0.000000109 -0.000000593 -0.000000673 19 6 -0.000000235 0.000000302 0.000000501 20 6 -0.000000359 0.000000925 0.000000682 21 6 0.000000526 -0.000000185 0.000001289 22 6 0.000000258 -0.000000697 -0.000000742 23 6 -0.000000071 0.000000739 0.000000754 24 6 0.000000016 -0.000000469 -0.000000835 25 6 0.000000254 0.000000166 0.000001527 26 6 0.000000247 -0.000000686 -0.000001047 27 6 -0.000000093 -0.000000040 -0.000000650 28 6 0.000000071 -0.000000624 -0.000001234 29 6 -0.000000089 0.000000022 -0.000000635 30 6 -0.000000103 -0.000000297 -0.000000908 31 6 -0.000000190 -0.000000188 -0.000001020 32 1 0.000000047 -0.000000242 -0.000000273 33 1 0.000000252 -0.000000303 0.000000382 34 1 0.000000314 -0.000000482 0.000000410 35 1 -0.000000403 0.000000479 -0.000000573 36 1 -0.000000398 0.000000501 -0.000000464 37 1 -0.000000330 0.000000169 -0.000000950 38 1 -0.000000103 0.000000454 0.000000509 39 1 -0.000000396 0.000000910 0.000000496 40 1 0.000000101 0.000000130 0.000000680 41 1 -0.000000505 0.000001251 0.000000794 42 1 0.000000448 -0.000000403 0.000001235 43 1 0.000000459 -0.000001130 -0.000000844 44 1 0.000000101 0.000000526 0.000001761 45 1 0.000000307 -0.000001058 -0.000001083 46 1 -0.000000205 0.000000182 -0.000000497 47 1 0.000000163 -0.000000898 -0.000001249 48 1 -0.000000343 0.000000320 -0.000000603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001761 RMS 0.000000591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000038 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= -1.23D-11 DEPred=-1.08D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 9.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-2.28253172D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664418D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001883 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 -0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 -0.00000 0.00000 0.00000 0.00000 2.09060 A4 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 -0.00000 0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 -0.00000 0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 -0.00000 0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 -0.00000 0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 -0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 0.00000 0.00000 -0.00000 -0.00000 1.91038 A20 1.88471 -0.00000 0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 -0.00000 0.00000 0.00000 0.00000 1.91835 A22 1.90272 -0.00000 0.00000 -0.00000 -0.00000 1.90272 A23 1.88349 0.00000 0.00000 -0.00000 -0.00000 1.88349 A24 1.89623 0.00000 0.00000 0.00000 0.00000 1.89623 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90749 0.00000 0.00000 0.00000 0.00000 1.90749 A27 2.14424 0.00000 0.00000 0.00000 0.00000 2.14424 A28 2.10457 -0.00000 0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 0.00000 0.00000 0.00000 0.00000 2.03435 A30 1.91942 -0.00000 0.00000 -0.00000 -0.00000 1.91942 A31 1.92874 -0.00000 0.00000 0.00000 0.00000 1.92874 A32 1.92369 0.00000 0.00000 0.00000 0.00000 1.92369 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89485 -0.00000 0.00000 -0.00000 -0.00000 1.89485 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12173 0.00000 0.00000 -0.00000 -0.00000 2.12173 A38 2.17768 -0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04553 -0.00000 0.00000 -0.00000 -0.00000 2.04553 A41 2.15578 -0.00000 0.00000 -0.00000 -0.00000 2.15577 A42 2.13192 0.00000 0.00000 -0.00000 -0.00000 2.13192 A43 2.05488 -0.00000 0.00000 -0.00000 -0.00000 2.05488 A44 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637 A45 2.00160 0.00000 0.00000 0.00000 0.00000 2.00160 A46 2.07282 -0.00000 0.00000 0.00000 0.00000 2.07282 A47 2.20865 0.00000 0.00000 -0.00000 -0.00000 2.20865 A48 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 A49 2.11211 -0.00000 0.00000 -0.00000 -0.00000 2.11211 A50 2.12194 0.00000 0.00000 0.00000 0.00000 2.12194 A51 2.06741 0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12322 -0.00000 0.00000 0.00000 0.00000 2.12322 A53 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A54 1.92807 -0.00000 0.00000 -0.00000 -0.00000 1.92807 A55 2.14072 0.00000 0.00000 0.00000 0.00000 2.14073 A56 2.21437 -0.00000 0.00000 -0.00000 -0.00000 2.21437 A57 1.92199 0.00000 0.00000 -0.00000 -0.00000 1.92199 A58 2.11025 0.00000 0.00000 0.00000 0.00000 2.11025 A59 2.25088 -0.00000 0.00000 -0.00000 -0.00000 2.25088 A60 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 A61 2.08615 -0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A63 2.12607 0.00000 0.00000 -0.00000 -0.00000 2.12607 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.07631 -0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 0.00000 0.00000 0.00000 0.00000 2.00532 A67 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A68 2.15574 -0.00000 0.00000 -0.00000 -0.00000 2.15574 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 0.00000 0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 -0.00000 0.00000 -0.00000 -0.00000 2.10427 A75 2.09013 0.00000 0.00000 -0.00000 -0.00000 2.09013 A76 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A77 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A78 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10278 -0.00000 0.00000 -0.00000 -0.00000 2.10278 A80 2.08972 -0.00000 0.00000 0.00000 0.00000 2.08972 A81 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A82 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A83 2.09586 -0.00000 0.00000 -0.00000 -0.00000 2.09586 A84 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D1 0.00526 0.00000 0.00000 0.00001 0.00001 0.00526 D2 -3.12107 0.00000 0.00000 0.00000 0.00000 -3.12107 D3 -0.00477 -0.00000 0.00000 -0.00001 -0.00001 -0.00478 D4 3.12494 -0.00000 0.00000 -0.00001 -0.00001 3.12494 D5 -2.84355 -0.00000 0.00000 0.00000 0.00000 -2.84355 D6 -0.75946 0.00000 0.00000 0.00000 0.00000 -0.75946 D7 1.35325 -0.00000 0.00000 0.00000 0.00000 1.35325 D8 3.00371 0.00000 0.00000 0.00001 0.00001 3.00372 D9 0.01494 -0.00000 0.00000 -0.00000 -0.00000 0.01494 D10 -1.01661 -0.00000 0.00000 0.00000 0.00000 -1.01660 D11 1.06003 0.00000 0.00000 0.00000 0.00000 1.06004 D12 3.12998 0.00000 0.00000 0.00000 0.00000 3.12999 D13 1.93669 0.00000 0.00000 0.00001 0.00001 1.93670 D14 -2.26986 0.00000 0.00000 0.00001 0.00001 -2.26984 D15 -0.19991 0.00000 0.00000 0.00001 0.00001 -0.19989 D16 -0.02239 0.00000 0.00000 0.00000 0.00000 -0.02238 D17 3.12538 0.00000 0.00000 0.00000 0.00000 3.12538 D18 -2.99073 -0.00000 0.00000 -0.00001 -0.00001 -2.99073 D19 0.15704 -0.00000 0.00000 -0.00001 -0.00001 0.15703 D20 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D21 3.12162 0.00000 0.00000 0.00000 0.00000 3.12163 D22 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D23 -3.12624 0.00000 0.00000 0.00000 0.00000 -3.12623 D24 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D25 3.13091 0.00000 0.00000 0.00000 0.00000 3.13091 D26 0.01887 0.00000 0.00000 -0.00000 -0.00000 0.01887 D27 -3.12921 0.00000 0.00000 0.00000 0.00000 -3.12921 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13961 -0.00000 0.00000 0.00000 0.00000 3.13961 D30 -0.91732 0.00000 0.00000 -0.00000 -0.00000 -0.91732 D31 1.23694 0.00000 0.00000 -0.00000 -0.00000 1.23694 D32 -2.99583 0.00000 0.00000 -0.00000 -0.00000 -2.99583 D33 -2.98712 -0.00000 0.00000 -0.00000 -0.00000 -2.98712 D34 -0.83286 -0.00000 0.00000 -0.00000 -0.00000 -0.83286 D35 1.21756 0.00000 0.00000 -0.00000 -0.00000 1.21755 D36 1.18781 -0.00000 0.00000 -0.00000 -0.00000 1.18781 D37 -2.94111 -0.00000 0.00000 -0.00000 -0.00000 -2.94111 D38 -0.89070 -0.00000 0.00000 -0.00000 -0.00000 -0.89070 D39 1.24339 -0.00000 0.00000 -0.00000 -0.00000 1.24339 D40 -0.83723 -0.00000 0.00000 -0.00000 -0.00000 -0.83724 D41 -2.94613 -0.00000 0.00000 -0.00000 -0.00000 -2.94613 D42 -2.98317 -0.00000 0.00000 -0.00000 -0.00000 -2.98317 D43 1.21939 -0.00000 0.00000 -0.00000 -0.00000 1.21939 D44 -0.88950 -0.00000 0.00000 -0.00000 -0.00000 -0.88951 D45 -0.88111 0.00000 0.00000 -0.00000 -0.00000 -0.88112 D46 -2.96174 0.00000 0.00000 -0.00000 -0.00000 -2.96174 D47 1.21255 0.00000 0.00000 -0.00000 -0.00000 1.21255 D48 -3.04562 -0.00000 0.00000 -0.00000 -0.00000 -3.04563 D49 0.08833 -0.00000 0.00000 -0.00000 -0.00000 0.08832 D50 1.16823 0.00000 0.00000 -0.00000 -0.00000 1.16823 D51 -1.98101 0.00000 0.00000 -0.00000 -0.00000 -1.98101 D52 -0.94312 -0.00000 0.00000 -0.00000 -0.00000 -0.94312 D53 2.19084 -0.00000 0.00000 -0.00000 -0.00000 2.19083 D54 1.11654 0.00000 0.00000 -0.00000 -0.00000 1.11654 D55 -0.98093 0.00000 0.00000 -0.00000 -0.00000 -0.98094 D56 -3.07539 0.00000 0.00000 -0.00000 -0.00000 -3.07539 D57 -1.04883 -0.00000 0.00000 -0.00000 -0.00000 -1.04883 D58 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D59 1.04243 -0.00000 0.00000 -0.00000 -0.00000 1.04243 D60 -3.12007 0.00000 0.00000 -0.00000 -0.00000 -3.12007 D61 1.06564 0.00000 0.00000 -0.00000 -0.00000 1.06564 D62 -1.02881 0.00000 0.00000 -0.00000 -0.00000 -1.02882 D63 1.88619 0.00000 0.00000 0.00000 0.00000 1.88620 D64 -1.23837 0.00000 0.00000 -0.00000 -0.00000 -1.23837 D65 -2.23458 0.00000 0.00000 0.00000 0.00000 -2.23458 D66 0.92403 -0.00000 0.00000 -0.00000 -0.00000 0.92403 D67 -0.14772 0.00000 0.00000 0.00000 0.00000 -0.14772 D68 3.01090 -0.00000 0.00000 -0.00000 -0.00000 3.01090 D69 -0.00382 0.00000 0.00000 -0.00000 -0.00000 -0.00382 D70 3.12942 0.00000 0.00000 -0.00000 -0.00000 3.12942 D71 -3.13806 0.00000 0.00000 0.00000 0.00000 -3.13806 D72 -0.00482 0.00000 0.00000 0.00000 0.00000 -0.00482 D73 -3.13185 -0.00000 0.00000 0.00000 0.00000 -3.13185 D74 0.01679 -0.00000 0.00000 0.00000 0.00000 0.01679 D75 0.00257 -0.00000 0.00000 -0.00000 -0.00000 0.00257 D76 -3.13198 -0.00000 0.00000 -0.00000 -0.00000 -3.13198 D77 3.13659 -0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D79 0.00318 0.00000 0.00000 -0.00000 -0.00000 0.00318 D80 -3.13574 -0.00000 0.00000 -0.00000 -0.00000 -3.13574 D81 0.00111 0.00000 0.00000 0.00000 0.00000 0.00112 D82 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D83 3.13550 0.00000 0.00000 0.00000 0.00000 3.13550 D84 -0.00688 0.00000 0.00000 0.00000 0.00000 -0.00688 D85 0.00364 0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.12485 0.00000 0.00000 0.00000 0.00000 -3.12485 D87 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D88 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D89 -2.95863 0.00000 0.00000 0.00003 0.00003 -2.95860 D90 0.18577 0.00000 0.00000 0.00003 0.00003 0.18580 D91 0.19997 0.00000 0.00000 0.00003 0.00003 0.20001 D92 -2.93881 0.00000 0.00000 0.00003 0.00003 -2.93878 D93 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D94 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D95 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D96 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D98 -0.00291 -0.00000 0.00000 -0.00000 -0.00000 -0.00291 D99 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D100 3.13945 0.00000 0.00000 0.00000 0.00000 3.13945 D101 -3.12983 -0.00000 0.00000 0.00000 0.00000 -3.12983 D102 0.02595 0.00000 0.00000 0.00000 0.00000 0.02596 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D104 -3.11844 0.00000 0.00000 0.00000 0.00000 -3.11844 D105 3.13140 -0.00000 0.00000 -0.00000 -0.00000 3.13140 D106 -0.00692 0.00000 0.00000 -0.00000 -0.00000 -0.00692 D107 -0.00746 -0.00000 0.00000 -0.00000 -0.00000 -0.00746 D108 3.13740 0.00000 0.00000 -0.00000 -0.00000 3.13740 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13922 D111 3.12324 -0.00000 0.00000 -0.00000 -0.00000 3.12324 D112 -0.01164 -0.00000 0.00000 -0.00000 -0.00000 -0.01164 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13818 D115 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00008 D117 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D118 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D119 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D120 -0.00560 -0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.559147D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748935 -1.664385 2.622773 2 9 0 -3.555856 -0.969137 1.768336 3 9 0 -6.961810 -0.892990 -1.449292 4 8 0 -0.770954 0.251594 -1.224661 5 7 0 -2.109167 1.983784 0.749142 6 7 0 1.548945 -1.080076 0.259551 7 7 0 -1.832919 2.689717 -0.368495 8 7 0 -3.694812 3.487540 0.625647 9 7 0 8.590532 0.979991 -1.725809 10 6 0 -1.492862 -0.226084 -0.115074 11 6 0 -0.877928 -1.596627 0.293746 12 6 0 -1.355134 0.789132 1.047530 13 6 0 -2.971501 -0.419451 -0.464913 14 6 0 -0.803466 -2.546281 -0.903091 15 6 0 0.481908 -1.425982 0.908982 16 6 0 -3.932428 -0.776912 0.480844 17 6 0 -3.422346 -0.231627 -1.772448 18 6 0 2.645811 -0.977205 1.082637 19 6 0 -5.275403 -0.941801 0.182404 20 6 0 -4.759809 -0.387373 -2.124197 21 6 0 -3.227287 2.461614 1.316808 22 6 0 2.399121 -1.256197 2.404364 23 6 0 -5.667102 -0.739849 -1.134734 24 6 0 3.931035 -0.573823 0.499592 25 6 0 -2.812044 3.580257 -0.395616 26 6 0 5.129832 -0.655482 1.223750 27 6 0 3.964124 -0.089721 -0.816939 28 6 0 6.329470 -0.255685 0.656724 29 6 0 5.158987 0.311298 -1.394559 30 6 0 6.349583 0.232043 -0.658458 31 6 0 7.584883 0.644217 -1.247515 32 1 0 -1.542630 -2.019849 1.054489 33 1 0 -0.300457 1.052197 1.158495 34 1 0 -1.726044 0.385129 1.988281 35 1 0 -0.126063 -2.143096 -1.657133 36 1 0 -1.792345 -2.676706 -1.350646 37 1 0 -0.432888 -3.524755 -0.586507 38 1 0 -0.969627 1.204763 -1.298561 39 1 0 -2.689630 0.037794 -2.525141 40 1 0 -5.988799 -1.215306 0.951087 41 1 0 -5.101273 -0.239683 -3.142959 42 1 0 -3.649764 2.040212 2.217959 43 1 0 3.081135 -1.233094 3.242844 44 1 0 -2.880755 4.322625 -1.178479 45 1 0 5.131369 -1.047042 2.236269 46 1 0 3.035143 -0.032087 -1.374370 47 1 0 7.254507 -0.322893 1.220353 48 1 0 5.179379 0.688110 -2.412231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443496 0.000000 3 F 8.753990 4.686091 0.000000 4 O 4.558923 4.266602 6.299779 0.000000 5 N 4.998837 3.442588 6.054510 2.947405 0.000000 6 N 2.562469 5.324259 8.682632 3.059111 4.796740 7 N 5.879784 4.574033 6.348971 2.793785 1.350469 8 N 7.090679 4.602936 5.845314 4.737503 2.188791 9 N 9.348451 12.788389 15.667159 9.403145 11.027989 10 C 3.819708 2.890555 5.668712 1.407305 2.451574 11 C 2.841767 3.120811 6.367646 2.394352 3.813486 12 C 3.595586 2.907619 6.363841 2.406879 1.443882 13 C 4.992525 2.372978 4.137125 2.422793 2.827205 14 C 3.952139 4.147234 6.399758 2.816481 4.995620 15 C 1.750776 4.153400 7.826524 2.989374 4.285524 16 C 5.224044 1.355136 3.593891 3.736507 3.319293 17 C 6.226584 3.619240 3.615195 2.750173 3.604290 18 C 2.538183 6.239465 9.936002 4.302076 5.611461 19 C 6.539891 2.339395 2.347080 4.867656 4.348022 20 C 7.383139 4.115795 2.357955 4.138648 4.572129 21 C 5.877053 3.475901 5.731609 4.168552 1.341924 22 C 1.713894 5.995722 10.129640 5.049022 5.793262 23 C 7.492607 3.596909 1.341144 4.996330 4.860666 24 C 3.977811 7.603915 11.070415 5.075733 6.564120 25 C 7.021218 5.092438 6.191989 3.991661 2.086440 26 C 4.708228 8.708394 12.385853 6.452657 7.719720 27 C 4.964739 8.000445 10.973657 4.764840 6.605823 28 C 6.082118 9.973183 13.472178 7.362946 8.731229 29 C 6.284174 9.359055 12.180600 5.932675 7.760073 30 C 6.762409 10.268879 13.382238 7.143040 8.752164 31 C 8.187732 11.653941 14.629080 8.365088 9.987776 32 H 2.799489 2.380472 6.075050 3.308997 4.055031 33 H 3.259624 3.880119 7.413362 2.557687 2.075297 34 H 3.275455 2.287056 6.392475 3.354552 2.058627 35 H 4.394586 4.987534 6.952222 2.517430 5.172427 36 H 4.823998 3.969107 5.469437 3.103877 5.121489 37 H 3.893220 4.672194 7.092065 3.844780 5.910826 38 H 5.153865 4.562924 6.350554 0.976455 2.469517 39 H 6.420449 4.494241 4.502813 2.327719 3.852888 40 H 6.956527 2.578315 2.610069 5.840512 5.032545 41 H 8.336568 5.200119 2.599406 4.761605 5.389338 42 H 5.765107 3.044201 5.746482 4.830976 2.129330 43 H 2.451460 6.803932 11.090201 6.082885 6.595914 44 H 7.966709 6.094442 6.628046 4.585487 3.127499 45 H 4.442547 8.700167 12.643262 6.964331 7.988918 46 H 4.885519 7.361789 10.034233 3.819590 5.919203 47 H 6.788877 10.843517 14.476038 8.409290 9.655112 48 H 7.107344 9.824863 12.281514 6.083366 8.049593 6 7 8 9 10 6 N 0.000000 7 N 5.103213 0.000000 8 N 6.963773 2.256432 0.000000 9 N 7.600624 10.649592 12.757227 0.000000 10 C 3.181546 2.946482 4.380440 10.282214 0.000000 11 C 2.481472 4.441095 5.821834 10.018448 1.556813 12 C 3.542389 2.417774 3.596316 10.326864 1.549607 13 C 4.625549 3.312490 4.120325 11.714474 1.531715 14 C 3.005883 5.362951 6.863230 10.067704 2.545497 15 C 1.296140 4.891764 6.455073 8.858929 2.527482 16 C 5.494209 4.140873 4.273520 12.836688 2.570995 17 C 5.437152 3.609933 4.433656 12.073915 2.543586 18 C 1.375197 5.967506 7.768288 6.859861 4.373478 19 C 6.826185 5.034095 4.723748 14.127941 3.861135 20 C 6.779562 4.595395 4.869375 13.426094 3.838689 21 C 6.039351 2.199213 1.322424 12.292827 3.504603 22 C 2.313879 6.416319 7.924828 7.771257 4.749340 23 C 7.357386 5.200962 4.985949 14.373147 4.327580 24 C 2.447093 6.680377 8.640840 5.392371 5.469680 25 C 6.416086 1.323813 1.353091 11.770707 4.038214 26 C 3.732655 7.887047 9.767124 4.832299 6.770296 27 C 2.823602 6.444540 8.575381 4.834664 5.503627 28 C 4.867318 8.737910 10.700418 3.509382 7.860371 29 C 4.207660 7.456302 9.620786 3.511748 6.795069 30 C 5.060684 8.548543 10.636591 2.592396 7.874585 31 C 6.455771 9.677383 11.782391 1.163116 9.189412 32 H 3.327602 4.928404 5.928501 10.927492 2.141950 33 H 2.962258 2.713229 4.211469 9.347412 2.162824 34 H 3.982572 3.298021 3.918900 10.980896 2.202738 35 H 2.758504 5.284887 7.046355 9.259451 2.814431 36 H 4.038091 5.455710 6.747077 11.014369 2.760775 37 H 3.258824 6.373953 7.828266 10.149525 3.496716 38 H 3.740509 1.953302 4.042312 9.572341 1.929180 39 H 5.193233 3.523886 4.778975 11.347631 2.703758 40 H 7.570608 5.853362 5.242619 14.984726 4.725327 41 H 7.517229 5.192415 5.483860 13.818880 4.710510 42 H 6.371666 3.226844 2.152265 12.903574 3.902738 43 H 3.357239 7.251079 8.663000 7.742010 5.762910 44 H 7.132976 2.102480 2.148238 11.960903 4.873174 45 H 4.091732 8.321627 10.052762 5.636732 7.076950 46 H 2.444742 5.667278 7.853671 5.657752 4.703859 47 H 5.835230 9.704720 11.608647 3.487455 8.849249 48 H 4.841999 7.573349 9.788605 3.491752 7.115580 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529643 3.903106 3.068515 0.000000 15 C 1.502261 2.881084 3.850549 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851798 4.482294 17 C 3.550556 3.642471 1.395775 3.601658 4.884644 18 C 3.663709 4.373642 5.853221 4.278157 2.216762 19 C 4.447357 4.371851 2.449456 4.873487 5.823141 20 C 4.730512 4.799565 2.439733 4.669543 6.144467 21 C 4.799528 2.524810 3.397130 5.990148 5.388678 22 C 3.912754 4.485398 6.146257 4.781227 2.437355 23 C 5.070584 5.068839 2.795994 5.193440 6.515972 24 C 4.920836 5.486480 6.971306 5.317294 3.576346 25 C 5.569215 3.463472 4.003485 6.467332 6.133067 26 C 6.151734 6.646258 8.278822 6.580471 4.721858 27 C 5.191325 5.704659 6.952377 5.363956 4.109772 28 C 7.340059 7.765147 9.369790 7.652361 5.968854 29 C 6.552472 6.973227 8.216026 6.630094 5.495408 30 C 7.515826 7.910967 9.345829 7.677567 6.295675 31 C 8.889096 9.231042 10.638661 8.981219 7.706391 32 H 1.095297 2.815240 2.628979 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177583 2.610693 34 H 2.741916 1.088946 2.866474 4.219519 3.052877 35 H 2.160986 4.174180 3.533958 1.090877 2.732916 36 H 2.169506 4.237267 2.696318 1.093251 3.441287 37 H 2.165775 4.704278 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709343 3.775491 3.728407 39 H 3.728233 3.887077 2.129099 3.586936 4.898418 40 H 5.167060 5.049547 3.426738 5.665435 6.474273 41 H 5.611496 5.714212 3.426394 5.367360 6.999817 42 H 4.961075 2.863639 3.702402 6.235245 5.549651 43 H 4.950102 5.346895 7.144500 5.831240 3.498585 44 H 6.419993 4.446146 4.796321 7.181423 6.979361 45 H 6.339328 6.845389 8.564272 6.879358 4.850028 46 H 4.532386 5.080800 6.087441 4.612829 3.698060 47 H 8.283568 8.682879 10.364395 8.624581 6.868905 48 H 7.016645 7.394594 8.453141 6.966579 6.129117 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608745 6.747587 0.000000 19 C 1.385581 2.785609 7.972284 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418203 4.103060 6.809817 4.130967 4.722909 22 C 6.634618 7.237746 1.373191 7.995890 8.515456 23 C 2.370772 2.388284 8.606835 1.388908 1.387969 24 C 7.866108 7.703991 1.467808 9.219247 9.080187 25 C 4.583487 4.098609 7.262498 5.181819 4.745931 26 C 9.093471 9.071747 2.508740 10.461132 10.444406 27 C 8.031937 7.449368 2.476685 9.332395 8.826354 28 C 10.276633 10.049844 3.777743 11.634811 11.433415 29 C 9.346399 8.606791 3.756700 10.627021 9.970107 30 C 10.394025 9.846144 4.267507 11.714318 11.222774 31 C 11.732659 11.054490 5.696758 13.036375 12.418702 32 H 2.754105 3.837010 4.316357 3.981998 4.808249 33 H 4.122629 4.470439 3.578369 5.447832 5.721385 34 H 2.913904 4.171440 4.667897 4.197604 5.168458 35 H 4.574475 3.812150 4.068038 5.598456 4.977179 36 H 3.397577 2.968709 5.339138 4.182323 3.826914 37 H 4.575659 4.603042 4.330640 5.541915 5.561465 38 H 3.983906 2.881599 4.847936 5.033955 4.193095 39 H 3.353242 1.084438 6.520216 3.869965 2.151084 40 H 2.154526 3.869361 8.638894 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321694 4.597425 7.073049 3.959620 5.097027 43 H 7.551611 8.273533 2.218441 8.904093 9.539433 44 H 5.464855 4.624644 7.983970 5.941424 5.158421 45 H 9.236174 9.481601 2.741121 10.608032 10.829784 46 H 7.248699 6.472824 2.661148 8.503899 7.838989 47 H 11.220541 11.088750 4.656949 12.588051 12.471326 48 H 9.671670 8.674382 4.626699 10.894550 10.001354 21 22 23 24 25 21 C 0.000000 22 C 6.830912 0.000000 23 C 4.712974 8.823593 0.000000 24 C 7.818139 2.537824 9.737702 0.000000 25 C 2.087147 7.641165 5.230771 7.970376 0.000000 26 C 8.919999 3.035044 11.051849 1.402920 9.145339 27 C 7.923294 3.766523 9.658374 1.403105 7.717688 28 C 9.957462 4.416211 12.139254 2.424540 9.969411 29 C 9.072209 4.950325 10.880103 2.424688 8.673022 30 C 10.029412 5.215543 12.065328 2.799977 9.757819 31 C 11.259738 6.621172 13.324544 4.229256 10.837073 32 H 4.794830 4.235886 4.841732 5.688578 5.922448 33 H 3.252362 3.764118 6.105015 4.580788 3.887727 34 H 2.648849 4.459155 5.152741 5.927759 4.131731 35 H 6.298038 4.864042 5.739784 4.855320 6.446913 36 H 5.964621 5.803993 4.337255 6.372015 6.411041 37 H 6.875165 4.702334 5.954263 5.378795 7.495199 38 H 3.676529 5.578211 5.086711 5.514818 3.138914 39 H 4.574336 7.202070 3.376877 7.304540 4.135082 40 H 4.612965 8.512984 2.163377 9.950802 5.907860 41 H 5.540610 9.384135 2.145529 9.744867 5.232629 42 H 1.080805 6.891303 4.799890 8.200882 3.147107 43 H 7.560204 1.081076 9.794802 2.946591 8.434234 44 H 3.132076 8.475677 5.778779 8.555210 1.081067 45 H 9.111708 2.745393 11.316582 2.163512 9.562245 46 H 7.258031 4.022660 8.734268 2.146587 6.942376 47 H 10.845773 5.084065 13.141092 3.409975 10.917023 48 H 9.366060 5.891498 11.014410 3.410213 8.734649 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812628 6.127968 8.077157 7.506248 8.384047 33 H 5.692843 4.836628 6.776301 6.072277 6.942406 34 H 6.976418 6.361820 8.189933 7.671552 8.499671 35 H 6.175509 4.653162 7.112677 5.833074 6.969407 36 H 7.656983 6.333583 8.709464 7.566447 8.673577 37 H 6.515644 5.584468 7.613274 6.829152 7.753749 38 H 6.857548 5.123432 7.696289 6.194143 7.411258 39 H 8.699357 6.870711 9.568415 7.934344 9.231989 40 H 11.136054 10.171212 12.359098 11.493725 12.526817 41 H 11.131781 9.360251 12.045735 10.422736 11.726780 42 H 9.237777 8.468678 10.358268 9.676442 10.560785 43 H 2.933860 4.309154 4.265563 5.311132 5.296181 44 H 9.732510 8.151802 10.447830 8.987486 10.109521 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254327 3.315309 0.000000 34 H 9.860571 2.586411 1.779276 0.000000 35 H 8.209482 3.061821 4.262402 4.716026 0.000000 36 H 9.948446 2.505692 4.735635 4.530746 1.776280 37 H 9.061011 2.487798 4.900108 4.856848 1.774644 38 H 8.573007 4.032778 2.551116 3.470922 3.471071 39 H 10.371388 4.285237 4.506255 4.628187 3.475859 40 H 13.875753 4.519557 6.127139 4.669930 6.483462 41 H 12.857392 5.783727 6.574139 6.173507 5.530223 42 H 11.839577 4.719933 3.649177 2.548088 6.703198 43 H 6.631091 5.175624 4.582819 5.225088 5.926550 44 H 11.093468 6.855924 4.776514 5.183204 7.044359 45 H 4.584413 6.847279 5.922257 7.009759 6.633288 46 H 4.601479 5.550366 4.326350 5.843834 3.811763 47 H 2.671109 8.960848 7.679335 9.041090 8.128093 48 H 2.673002 8.033468 6.550668 8.193972 6.060827 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968044 4.812841 0.000000 39 H 3.090804 4.641437 2.413446 0.000000 40 H 5.004387 6.210145 6.009138 4.953679 0.000000 41 H 4.483355 6.254674 4.749603 2.504938 4.301250 42 H 6.199537 7.013000 4.499669 5.237225 4.204099 43 H 6.850910 5.680141 6.555622 8.257514 9.355008 44 H 7.085543 8.241593 3.658947 4.495531 6.698035 45 H 7.966152 6.713277 7.401879 9.220408 11.195452 46 H 5.504472 4.984646 4.192103 5.839708 9.393577 47 H 9.695154 8.521310 8.735849 10.632248 13.276072 48 H 7.813699 7.251141 6.270364 7.896643 11.817915 41 42 43 44 45 41 H 0.000000 42 H 6.003686 0.000000 43 H 10.426752 7.554464 0.000000 44 H 5.441005 4.163721 9.271367 0.000000 45 H 11.588567 9.308048 2.291564 10.231714 0.000000 46 H 8.329002 7.866843 4.771079 7.348452 4.296628 47 H 13.103844 11.201902 4.726095 11.404332 2.462558 48 H 10.348264 10.060845 6.330365 8.927352 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864656 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3645411695 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3101972899 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3299. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1350 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3299. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1534 427. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000257 -0.000000510 -0.000000631 2 9 0.000000229 -0.000000246 0.000000152 3 9 -0.000000227 0.000000907 0.000000898 4 8 -0.000000051 0.000000402 0.000000248 5 7 0.000000333 -0.000000144 0.000001175 6 7 -0.000000133 -0.000000022 -0.000000603 7 7 0.000000169 0.000000180 0.000000931 8 7 0.000000392 -0.000000165 0.000001628 9 7 -0.000000109 -0.000000093 -0.000001135 10 6 0.000000011 0.000000093 0.000000088 11 6 -0.000000089 -0.000000053 -0.000000209 12 6 0.000000200 -0.000000300 0.000000520 13 6 -0.000000181 0.000000292 0.000000559 14 6 -0.000000287 0.000000310 -0.000000606 15 6 0.000000053 -0.000000606 -0.000000467 16 6 -0.000000069 0.000000110 0.000000475 17 6 -0.000000284 0.000000726 0.000000494 18 6 0.000000146 -0.000000407 -0.000000697 19 6 0.000000189 0.000000320 0.000000690 20 6 -0.000000357 0.000000955 0.000000638 21 6 0.000000247 -0.000000017 0.000001197 22 6 0.000000354 -0.000001126 -0.000000703 23 6 -0.000000392 0.000000683 0.000000738 24 6 0.000000103 -0.000000394 -0.000000747 25 6 0.000000114 0.000000544 0.000001571 26 6 0.000000142 -0.000000754 -0.000000972 27 6 -0.000000118 -0.000000063 -0.000000678 28 6 0.000000143 -0.000000620 -0.000001081 29 6 -0.000000153 0.000000018 -0.000000769 30 6 -0.000000009 -0.000000250 -0.000000985 31 6 -0.000000327 -0.000000266 -0.000000926 32 1 0.000000032 -0.000000153 -0.000000360 33 1 0.000000317 -0.000000343 0.000000357 34 1 0.000000402 -0.000000437 0.000000395 35 1 -0.000000417 0.000000464 -0.000000590 36 1 -0.000000398 0.000000504 -0.000000473 37 1 -0.000000343 0.000000204 -0.000000914 38 1 -0.000000140 0.000000425 0.000000534 39 1 -0.000000388 0.000000909 0.000000420 40 1 0.000000064 0.000000151 0.000000584 41 1 -0.000000526 0.000001260 0.000000742 42 1 0.000000602 -0.000000387 0.000001123 43 1 0.000000455 -0.000001207 -0.000000822 44 1 0.000000161 0.000000520 0.000001700 45 1 0.000000285 -0.000000989 -0.000001136 46 1 -0.000000238 0.000000148 -0.000000480 47 1 0.000000166 -0.000000861 -0.000001259 48 1 -0.000000329 0.000000289 -0.000000613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001700 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000047 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= 1.82D-11 DEPred=-8.56D-12 R=-2.13D+00 Trust test=-2.13D+00 RLast= 7.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-3.92785699D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664428D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59495 0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 -0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 -0.00000 0.00000 -0.00000 -0.00000 1.86151 A3 2.09060 0.00000 0.00000 0.00000 0.00000 2.09060 A4 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 -0.00000 0.00000 -0.00000 -0.00000 2.26832 A6 1.95702 -0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 -0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 0.00000 0.00000 -0.00000 -0.00000 1.90030 A11 1.93689 0.00000 0.00000 0.00000 0.00000 1.93689 A12 1.92264 -0.00000 0.00000 -0.00000 -0.00000 1.92264 A13 1.90726 0.00000 0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.94453 -0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 -0.00000 0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 0.00000 0.00000 -0.00000 -0.00000 1.92505 A19 1.91038 -0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88470 0.00000 0.00000 0.00000 0.00000 1.88471 A21 1.91835 0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A23 1.88349 -0.00000 0.00000 0.00000 0.00000 1.88349 A24 1.89623 -0.00000 0.00000 -0.00000 -0.00000 1.89623 A25 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90749 -0.00000 0.00000 -0.00000 -0.00000 1.90749 A27 2.14424 -0.00000 0.00000 -0.00000 -0.00000 2.14424 A28 2.10457 0.00000 0.00000 0.00000 0.00000 2.10457 A29 2.03435 -0.00000 0.00000 -0.00000 -0.00000 2.03435 A30 1.91942 0.00000 0.00000 0.00000 0.00000 1.91942 A31 1.92874 0.00000 0.00000 -0.00000 -0.00000 1.92874 A32 1.92369 -0.00000 0.00000 -0.00000 -0.00000 1.92369 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12173 -0.00000 0.00000 0.00000 0.00000 2.12173 A38 2.17768 0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 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2.11025 A59 2.25088 0.00000 0.00000 0.00000 0.00000 2.25088 A60 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08615 0.00000 0.00000 0.00000 0.00000 2.08615 A62 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A63 2.12607 -0.00000 0.00000 0.00000 0.00000 2.12607 A64 2.08080 0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.07631 0.00000 0.00000 -0.00000 -0.00000 2.07631 A66 2.00532 -0.00000 0.00000 -0.00000 -0.00000 2.00532 A67 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A68 2.15574 0.00000 0.00000 0.00000 0.00000 2.15574 A69 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09860 -0.00000 0.00000 0.00000 0.00000 2.09860 A71 2.07653 0.00000 0.00000 -0.00000 -0.00000 2.07653 A72 2.10719 -0.00000 0.00000 0.00000 0.00000 2.10719 A73 2.07171 -0.00000 0.00000 -0.00000 -0.00000 2.07171 A74 2.10427 0.00000 0.00000 0.00000 0.00000 2.10427 A75 2.09013 -0.00000 0.00000 0.00000 0.00000 2.09013 A76 2.10304 0.00000 0.00000 0.00000 0.00000 2.10304 A77 2.08999 -0.00000 0.00000 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0.00000 0.00000 -0.00560 D121 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 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 0.000024 0.000004 NO Predicted change in Energy=-1.394619D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748932 -1.664383 2.622767 2 9 0 -3.555853 -0.969136 1.768333 3 9 0 -6.961809 -0.892984 -1.449292 4 8 0 -0.770953 0.251604 -1.224659 5 7 0 -2.109167 1.983782 0.749155 6 7 0 1.548945 -1.080072 0.259548 7 7 0 -1.832924 2.689723 -0.368480 8 7 0 -3.694827 3.487524 0.625662 9 7 0 8.590538 0.979975 -1.725812 10 6 0 -1.492861 -0.226079 -0.115076 11 6 0 -0.877927 -1.596624 0.293739 12 6 0 -1.355131 0.789130 1.047534 13 6 0 -2.971500 -0.419445 -0.464914 14 6 0 -0.803464 -2.546273 -0.903103 15 6 0 0.481908 -1.425982 0.908976 16 6 0 -3.932427 -0.776908 0.480842 17 6 0 -3.422346 -0.231619 -1.772449 18 6 0 2.645811 -0.977204 1.082635 19 6 0 -5.275402 -0.941798 0.182403 20 6 0 -4.759809 -0.387365 -2.124197 21 6 0 -3.227294 2.461600 1.316819 22 6 0 2.399119 -1.256202 2.404360 23 6 0 -5.667102 -0.739843 -1.134735 24 6 0 3.931036 -0.573822 0.499592 25 6 0 -2.812056 3.580254 -0.395598 26 6 0 5.129826 -0.655441 1.223765 27 6 0 3.964134 -0.089763 -0.816955 28 6 0 6.329466 -0.255647 0.656739 29 6 0 5.158998 0.311250 -1.394576 30 6 0 6.349587 0.232035 -0.658460 31 6 0 7.584888 0.644205 -1.247517 32 1 0 -1.542631 -2.019849 1.054479 33 1 0 -0.300453 1.052196 1.158495 34 1 0 -1.726035 0.385122 1.988285 35 1 0 -0.126060 -2.143085 -1.657143 36 1 0 -1.792342 -2.676696 -1.350660 37 1 0 -0.432888 -3.524748 -0.586523 38 1 0 -0.969629 1.204772 -1.298556 39 1 0 -2.689631 0.037803 -2.525142 40 1 0 -5.988798 -1.215304 0.951085 41 1 0 -5.101274 -0.239673 -3.142959 42 1 0 -3.649768 2.040189 2.217967 43 1 0 3.081133 -1.233108 3.242841 44 1 0 -2.880771 4.322626 -1.178458 45 1 0 5.131358 -1.046963 2.236299 46 1 0 3.035158 -0.032160 -1.374397 47 1 0 7.254497 -0.322823 1.220381 48 1 0 5.179396 0.688028 -2.412261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443490 0.000000 3 F 8.753985 4.686091 0.000000 4 O 4.558920 4.266601 6.299781 0.000000 5 N 4.998826 3.442580 6.054510 2.947406 0.000000 6 N 2.562469 5.324257 8.682631 3.059111 4.796739 7 N 5.879777 4.574025 6.348969 2.793788 1.350469 8 N 7.090668 4.602916 5.845294 4.737500 2.188791 9 N 9.348453 12.788390 15.667161 9.403148 11.028000 10 C 3.819704 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120811 6.367644 2.394352 3.813485 12 C 3.595576 2.907616 6.363843 2.406878 1.443882 13 C 4.992521 2.372978 4.137125 2.422793 2.827204 14 C 3.952141 4.147238 6.399758 2.816482 4.995620 15 C 1.750776 4.153399 7.826522 2.989374 4.285523 16 C 5.224038 1.355136 3.593890 3.736508 3.319289 17 C 6.226580 3.619240 3.615195 2.750175 3.604293 18 C 2.538183 6.239462 9.936001 4.302076 5.611459 19 C 6.539885 2.339395 2.347080 4.867657 4.348019 20 C 7.383134 4.115794 2.357955 4.138650 4.572132 21 C 5.877041 3.475883 5.731597 4.168550 1.341924 22 C 1.713894 5.995718 10.129637 5.049022 5.793259 23 C 7.492602 3.596909 1.341143 4.996331 4.860666 24 C 3.977812 7.603913 11.070415 5.075734 6.564121 25 C 7.021210 5.092424 6.191978 3.991661 2.086440 26 C 4.708228 8.708386 12.385851 6.452651 7.719701 27 C 4.964740 8.000451 10.973662 4.764851 6.605852 28 C 6.082119 9.973176 13.472177 7.362942 8.731215 29 C 6.284175 9.359061 12.180605 5.932685 7.760101 30 C 6.762410 10.268879 13.382240 7.143042 8.752172 31 C 8.187733 11.653941 14.629082 8.365090 9.987786 32 H 2.799490 2.380473 6.075047 3.308996 4.055028 33 H 3.259618 3.880118 7.413362 2.557683 2.075297 34 H 3.275439 2.287057 6.392482 3.354552 2.058628 35 H 4.394587 4.987537 6.952225 2.517432 5.172429 36 H 4.824000 3.969112 5.469437 3.103876 5.121489 37 H 3.893224 4.672196 7.092064 3.844781 5.910825 38 H 5.153861 4.562921 6.350554 0.976454 2.469519 39 H 6.420446 4.494241 4.502813 2.327722 3.852894 40 H 6.956522 2.578316 2.610068 5.840513 5.032541 41 H 8.336564 5.200119 2.599406 4.761607 5.389342 42 H 5.765091 3.044179 5.746469 4.830972 2.129329 43 H 2.451459 6.803928 11.090198 6.082885 6.595913 44 H 7.966702 6.094428 6.628032 4.585487 3.127499 45 H 4.442547 8.700155 12.643259 6.964322 7.988881 46 H 4.885520 7.361801 10.034240 3.819610 5.919254 47 H 6.788877 10.843507 14.476036 8.409283 9.655086 48 H 7.107346 9.824874 12.281522 6.083380 8.049638 6 7 8 9 10 6 N 0.000000 7 N 5.103216 0.000000 8 N 6.963772 2.256432 0.000000 9 N 7.600623 10.649608 12.757250 0.000000 10 C 3.181545 2.946482 4.380433 10.282216 0.000000 11 C 2.481472 4.441095 5.821827 10.018447 1.556813 12 C 3.542386 2.417774 3.596315 10.326868 1.549607 13 C 4.625549 3.312489 4.120312 11.714477 1.531716 14 C 3.005883 5.362953 6.863222 10.067698 2.545497 15 C 1.296140 4.891765 6.455069 8.858929 2.527481 16 C 5.494208 4.140868 4.273501 12.836690 2.570995 17 C 5.437152 3.609935 4.433646 12.073919 2.543586 18 C 1.375198 5.967508 7.768289 6.859862 4.373477 19 C 6.826184 5.034090 4.723726 14.127943 3.861135 20 C 6.779562 4.595396 4.869361 13.426098 3.838689 21 C 6.039348 2.199213 1.322424 12.292842 3.504597 22 C 2.313879 6.416319 7.924827 7.771260 4.749339 23 C 7.357386 5.200960 4.985930 14.373150 4.327580 24 C 2.447093 6.680383 8.640846 5.392371 5.469680 25 C 6.416088 1.323813 1.353091 11.770729 4.038210 26 C 3.732658 7.887031 9.767107 4.832299 6.770290 27 C 2.823598 6.444576 8.575419 4.834664 5.503636 28 C 4.867321 8.737899 10.700408 3.509381 7.860367 29 C 4.207658 7.456338 9.620826 3.511749 6.795077 30 C 5.060684 8.548555 10.636607 2.592396 7.874587 31 C 6.455771 9.677398 11.782411 1.163117 9.189414 32 H 3.327603 4.928402 5.928490 10.927492 2.141949 33 H 2.962254 2.713229 4.211473 9.347415 2.162824 34 H 3.982565 3.298021 3.918900 10.980895 2.202740 35 H 2.758504 5.284891 7.046351 9.259444 2.814432 36 H 4.038091 5.455710 6.747066 11.014363 2.760775 37 H 3.258825 6.373954 7.828257 10.149518 3.496716 38 H 3.740510 1.953305 4.042311 9.572349 1.929180 39 H 5.193233 3.523892 4.778970 11.347636 2.703759 40 H 7.570607 5.853355 5.242595 14.984728 4.725327 41 H 7.517230 5.192418 5.483849 13.818884 4.710510 42 H 6.371660 3.226844 2.152265 12.903586 3.902731 43 H 3.357240 7.251082 8.663003 7.742015 5.762910 44 H 7.132979 2.102480 2.148239 11.960930 4.873171 45 H 4.091738 8.321593 10.052724 5.636730 7.076941 46 H 2.444734 5.667339 7.853732 5.657752 4.703876 47 H 5.835233 9.704697 11.608623 3.487455 8.849241 48 H 4.841995 7.573405 9.788666 3.491753 7.115593 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482293 17 C 3.550554 3.642473 1.395775 3.601656 4.884643 18 C 3.663710 4.373638 5.853221 4.278157 2.216762 19 C 4.447356 4.371852 2.449455 4.873489 5.823140 20 C 4.730511 4.799568 2.439733 4.669542 6.144466 21 C 4.799521 2.524810 3.397120 5.990142 5.388674 22 C 3.912754 4.485393 6.146255 4.781227 2.437355 23 C 5.070583 5.068841 2.795994 5.193440 6.515970 24 C 4.920836 5.486478 6.971307 5.317293 3.576347 25 C 5.569211 3.463471 4.003477 6.467329 6.133067 26 C 6.151738 6.646240 8.278818 6.580482 4.721861 27 C 5.191322 5.704678 6.952384 5.363940 4.109771 28 C 7.340061 7.765134 9.369787 7.652369 5.968856 29 C 6.552469 6.973245 8.216033 6.630078 5.495407 30 C 7.515825 7.910969 9.345831 7.677563 6.295675 31 C 8.889095 9.231045 10.638663 8.981214 7.706391 32 H 1.095297 2.815239 2.628976 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610693 34 H 2.741914 1.088946 2.866478 4.219519 3.052870 35 H 2.160986 4.174180 3.533961 1.090877 2.732916 36 H 2.169506 4.237268 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709342 3.775492 3.728408 39 H 3.728232 3.887081 2.129099 3.586933 4.898418 40 H 5.167060 5.049548 3.426738 5.665438 6.474272 41 H 5.611494 5.714215 3.426394 5.367358 6.999816 42 H 4.961065 2.863638 3.702391 6.235235 5.549644 43 H 4.950101 5.346892 7.144499 5.831238 3.498585 44 H 6.419990 4.446145 4.796313 7.181420 6.979361 45 H 6.339336 6.845359 8.564266 6.879381 4.850034 46 H 4.532379 5.080837 6.087453 4.612797 3.698056 47 H 8.283572 8.682857 10.364390 8.624595 6.868908 48 H 7.016640 7.394622 8.453151 6.966554 6.129115 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608744 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418187 4.103054 6.809815 4.130951 4.722901 22 C 6.634616 7.237746 1.373191 7.995887 8.515455 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866108 7.703993 1.467808 9.219247 9.080189 25 C 4.583475 4.098604 7.262500 5.181806 4.745925 26 C 9.093466 9.071746 2.508741 10.461128 10.444405 27 C 8.031944 7.449374 2.476685 9.332400 8.826360 28 C 10.276629 10.049844 3.777743 11.634807 11.433415 29 C 9.346405 8.606797 3.756700 10.627026 9.970112 30 C 10.394026 9.846147 4.267508 11.714320 11.222776 31 C 11.732661 11.054493 5.696758 13.036376 12.418705 32 H 2.754104 3.837006 4.316358 3.981996 4.808245 33 H 4.122629 4.470439 3.578365 5.447832 5.721386 34 H 2.913909 4.171445 4.667888 4.197610 5.168465 35 H 4.574478 3.812152 4.068037 5.598459 4.977181 36 H 3.397581 2.968706 5.339139 4.182326 3.826912 37 H 4.575660 4.603040 4.330641 5.541915 5.561463 38 H 3.983904 2.881600 4.847938 5.033953 4.193096 39 H 3.353242 1.084438 6.520218 3.869964 2.151084 40 H 2.154526 3.869361 8.638893 1.083796 3.413687 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321677 4.597418 7.073044 3.959602 5.097019 43 H 7.551608 8.273533 2.218442 8.904089 9.539431 44 H 5.464842 4.624638 7.983975 5.941410 5.158412 45 H 9.236166 9.481598 2.741122 10.608025 10.829782 46 H 7.248710 6.472834 2.661148 8.503909 7.838997 47 H 11.220534 11.088748 4.656949 12.588045 12.471324 48 H 9.671680 8.674392 4.626699 10.894558 10.001362 21 22 23 24 25 21 C 0.000000 22 C 6.830909 0.000000 23 C 4.712962 8.823591 0.000000 24 C 7.818142 2.537825 9.737702 0.000000 25 C 2.087147 7.641166 5.230760 7.970383 0.000000 26 C 8.919981 3.035042 11.051846 1.402920 9.145323 27 C 7.923325 3.766526 9.658379 1.403105 7.717727 28 C 9.957449 4.416210 12.139253 2.424540 9.969402 29 C 9.072241 4.950328 10.880108 2.424689 8.673064 30 C 10.029423 5.215545 12.065330 2.799978 9.757836 31 C 11.259752 6.621174 13.324547 4.229256 10.837093 32 H 4.794820 4.235886 4.841729 5.688578 5.922442 33 H 3.252365 3.764117 6.105016 4.580785 3.887728 34 H 2.648849 4.459144 5.152747 5.927752 4.131732 35 H 6.298034 4.864041 5.739787 4.855318 6.446913 36 H 5.964613 5.803992 4.337256 6.372015 6.411036 37 H 6.875157 4.702334 5.954262 5.378795 7.495195 38 H 3.676528 5.578212 5.086710 5.514821 3.138915 39 H 4.574335 7.202071 3.376877 7.304542 4.135082 40 H 4.612948 8.512981 2.163376 9.950802 5.907844 41 H 5.540605 9.384134 2.145529 9.744868 5.232625 42 H 1.080805 6.891297 4.799877 8.200882 3.147107 43 H 7.560203 1.081076 9.794799 2.946593 8.434238 44 H 3.132076 8.475680 5.778766 8.555219 1.081067 45 H 9.111669 2.745388 11.316578 2.163513 9.562209 46 H 7.258084 4.022665 8.734276 2.146586 6.942441 47 H 10.845748 5.084063 13.141088 3.409975 10.917000 48 H 9.366111 5.891503 11.014418 3.410213 8.734712 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812632 6.127965 8.077160 7.506246 8.384047 33 H 5.692822 4.836650 6.776285 6.072296 6.942407 34 H 6.976396 6.361832 8.189914 7.671563 8.499668 35 H 6.175520 4.653142 7.112684 5.833056 6.969402 36 H 7.656994 6.333568 8.709471 7.566431 8.673573 37 H 6.515662 5.584444 7.613287 6.829130 7.753744 38 H 6.857540 5.123453 7.696284 6.194164 7.411265 39 H 8.699357 6.870718 9.568416 7.934351 9.231992 40 H 11.136050 10.171217 12.359094 11.493731 12.526818 41 H 11.131781 9.360256 12.045736 10.422741 11.726783 42 H 9.237756 8.468704 10.358253 9.676469 10.560793 43 H 2.933857 4.309162 4.265563 5.311140 5.296186 44 H 9.732497 8.151846 10.447822 8.987532 10.109542 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395079 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254329 3.315311 0.000000 34 H 9.860569 2.586410 1.779276 0.000000 35 H 8.209475 3.061822 4.262400 4.716025 0.000000 36 H 9.948440 2.505693 4.735634 4.530748 1.776280 37 H 9.061004 2.487798 4.900107 4.856846 1.774644 38 H 8.573015 4.032777 2.551113 3.470922 3.471073 39 H 10.371392 4.285234 4.506256 4.628193 3.475859 40 H 13.875755 4.519556 6.127140 4.669935 6.483466 41 H 12.857396 5.783723 6.574139 6.173513 5.530225 42 H 11.839588 4.719920 3.649181 2.548087 6.703192 43 H 6.631096 5.175624 4.582820 5.225078 5.926549 44 H 11.093492 6.855918 4.776515 5.183204 7.044359 45 H 4.584412 6.847287 5.922221 7.009723 6.633311 46 H 4.601479 5.550360 4.326392 5.843861 3.811725 47 H 2.671109 8.960853 7.679309 9.041063 8.128106 48 H 2.673002 8.033463 6.550700 8.193994 6.060798 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812842 0.000000 39 H 3.090799 4.641434 2.413449 0.000000 40 H 5.004392 6.210146 6.009136 4.953679 0.000000 41 H 4.483352 6.254671 4.749604 2.504938 4.301250 42 H 6.199526 7.012988 4.499667 5.237222 4.204079 43 H 6.850909 5.680139 6.555625 8.257515 9.355004 44 H 7.085537 8.241590 3.658948 4.495531 6.698018 45 H 7.966174 6.713313 7.401861 9.220407 11.195445 46 H 5.504443 4.984602 4.192143 5.839719 9.393587 47 H 9.695167 8.521333 8.735836 10.632247 13.276065 48 H 7.813674 7.251106 6.270396 7.896653 11.817924 41 42 43 44 45 41 H 0.000000 42 H 6.003679 0.000000 43 H 10.426751 7.554460 0.000000 44 H 5.440999 4.163721 9.271373 0.000000 45 H 11.588567 9.308008 2.291550 10.231679 0.000000 46 H 8.329009 7.866889 4.771088 7.348521 4.296628 47 H 13.103844 11.201875 4.726091 11.404310 2.462557 48 H 10.348271 10.060889 6.330376 8.927422 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864664 0.0631279 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3651099581 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3107660192 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2640. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2128. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3617 233. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000414 -0.000001267 -0.000000561 2 9 0.000000213 -0.000000293 0.000000472 3 9 -0.000000376 0.000000890 0.000000860 4 8 -0.000000306 0.000000371 0.000000151 5 7 0.000000138 -0.000000041 0.000000707 6 7 0.000000048 -0.000000461 -0.000000495 7 7 0.000000204 0.000000312 0.000001237 8 7 0.000000416 0.000000327 0.000001627 9 7 -0.000000300 -0.000000161 -0.000001041 10 6 -0.000000078 0.000000166 0.000000333 11 6 0.000000022 -0.000000048 -0.000000411 12 6 0.000000298 -0.000000139 0.000000374 13 6 0.000000008 0.000000380 0.000000179 14 6 -0.000000355 0.000000304 -0.000000541 15 6 0.000000061 0.000000123 -0.000000474 16 6 0.000000159 0.000000140 0.000000415 17 6 -0.000000303 0.000000757 0.000000492 18 6 0.000000109 -0.000000653 -0.000000677 19 6 -0.000000288 0.000000303 0.000000461 20 6 -0.000000386 0.000000916 0.000000710 21 6 0.000000550 -0.000000282 0.000001278 22 6 0.000000225 -0.000000545 -0.000000721 23 6 0.000000016 0.000000760 0.000000738 24 6 0.000000009 -0.000000498 -0.000000828 25 6 0.000000182 0.000000006 0.000001427 26 6 0.000000241 -0.000000696 -0.000001017 27 6 -0.000000142 -0.000000040 -0.000000666 28 6 0.000000031 -0.000000666 -0.000001148 29 6 -0.000000157 0.000000028 -0.000000655 30 6 -0.000000094 -0.000000283 -0.000000924 31 6 -0.000000043 -0.000000147 -0.000001095 32 1 0.000000042 -0.000000270 -0.000000267 33 1 0.000000226 -0.000000288 0.000000381 34 1 0.000000302 -0.000000490 0.000000423 35 1 -0.000000398 0.000000488 -0.000000573 36 1 -0.000000398 0.000000504 -0.000000458 37 1 -0.000000327 0.000000172 -0.000000956 38 1 -0.000000090 0.000000456 0.000000498 39 1 -0.000000392 0.000000906 0.000000507 40 1 0.000000106 0.000000127 0.000000697 41 1 -0.000000496 0.000001251 0.000000809 42 1 0.000000419 -0.000000403 0.000001268 43 1 0.000000453 -0.000001108 -0.000000854 44 1 0.000000097 0.000000539 0.000001760 45 1 0.000000303 -0.000001061 -0.000001087 46 1 -0.000000199 0.000000184 -0.000000495 47 1 0.000000186 -0.000000905 -0.000001230 48 1 -0.000000352 0.000000332 -0.000000628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001760 RMS 0.000000596 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 0.000000056 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= -3.50D-11 DEPred=-1.39D-11 R= 2.51D+00 Trust test= 2.51D+00 RLast= 9.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-6.36524131D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664417D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002450 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 -0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 -0.00000 0.00000 -0.00000 -0.00000 2.09060 A4 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 -0.00000 0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 -0.00000 0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 -0.00000 0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 -0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 -0.00000 0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 -0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 0.00000 0.00000 -0.00000 -0.00000 1.91038 A20 1.88471 -0.00000 0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 -0.00000 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D120 -0.00560 -0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 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=-1.796590D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748936 -1.664391 2.622772 2 9 0 -3.555856 -0.969136 1.768337 3 9 0 -6.961810 -0.892989 -1.449292 4 8 0 -0.770955 0.251591 -1.224662 5 7 0 -2.109165 1.983784 0.749141 6 7 0 1.548945 -1.080078 0.259551 7 7 0 -1.832917 2.689716 -0.368497 8 7 0 -3.694808 3.487543 0.625647 9 7 0 8.590530 0.979997 -1.725808 10 6 0 -1.492862 -0.226085 -0.115074 11 6 0 -0.877928 -1.596628 0.293746 12 6 0 -1.355133 0.789131 1.047530 13 6 0 -2.971501 -0.419452 -0.464913 14 6 0 -0.803467 -2.546282 -0.903091 15 6 0 0.481908 -1.425984 0.908982 16 6 0 -3.932429 -0.776911 0.480844 17 6 0 -3.422346 -0.231628 -1.772448 18 6 0 2.645811 -0.977207 1.082637 19 6 0 -5.275403 -0.941800 0.182405 20 6 0 -4.759809 -0.387373 -2.124197 21 6 0 -3.227284 2.461617 1.316808 22 6 0 2.399121 -1.256199 2.404363 23 6 0 -5.667103 -0.739848 -1.134734 24 6 0 3.931035 -0.573824 0.499592 25 6 0 -2.812041 3.580257 -0.395618 26 6 0 5.129831 -0.655482 1.223750 27 6 0 3.964124 -0.089721 -0.816939 28 6 0 6.329469 -0.255683 0.656724 29 6 0 5.158986 0.311299 -1.394558 30 6 0 6.349582 0.232046 -0.658457 31 6 0 7.584881 0.644222 -1.247514 32 1 0 -1.542631 -2.019850 1.054489 33 1 0 -0.300456 1.052196 1.158494 34 1 0 -1.726044 0.385129 1.988280 35 1 0 -0.126064 -2.143098 -1.657133 36 1 0 -1.792346 -2.676707 -1.350646 37 1 0 -0.432890 -3.524756 -0.586508 38 1 0 -0.969627 1.204761 -1.298563 39 1 0 -2.689630 0.037792 -2.525141 40 1 0 -5.988800 -1.215304 0.951088 41 1 0 -5.101273 -0.239684 -3.142959 42 1 0 -3.649761 2.040215 2.217959 43 1 0 3.081135 -1.233097 3.242844 44 1 0 -2.880752 4.322625 -1.178481 45 1 0 5.131369 -1.047042 2.236269 46 1 0 3.035142 -0.032088 -1.374370 47 1 0 7.254506 -0.322890 1.220354 48 1 0 5.179377 0.688112 -2.412230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443498 0.000000 3 F 8.753991 4.686091 0.000000 4 O 4.558926 4.266602 6.299779 0.000000 5 N 4.998841 3.442588 6.054510 2.947405 0.000000 6 N 2.562469 5.324259 8.682632 3.059112 4.796740 7 N 5.879788 4.574033 6.348971 2.793785 1.350469 8 N 7.090683 4.602938 5.845317 4.737504 2.188791 9 N 9.348451 12.788388 15.667157 9.403144 11.027984 10 C 3.819710 2.890555 5.668712 1.407305 2.451574 11 C 2.841767 3.120811 6.367646 2.394352 3.813487 12 C 3.595590 2.907619 6.363841 2.406879 1.443882 13 C 4.992527 2.372979 4.137125 2.422792 2.827205 14 C 3.952138 4.147235 6.399759 2.816481 4.995620 15 C 1.750776 4.153401 7.826524 2.989374 4.285525 16 C 5.224045 1.355136 3.593891 3.736507 3.319294 17 C 6.226585 3.619240 3.615195 2.750172 3.604290 18 C 2.538183 6.239465 9.936002 4.302076 5.611460 19 C 6.539892 2.339395 2.347080 4.867656 4.348022 20 C 7.383140 4.115795 2.357955 4.138647 4.572129 21 C 5.877058 3.475903 5.731611 4.168553 1.341924 22 C 1.713894 5.995722 10.129640 5.049023 5.793263 23 C 7.492608 3.596909 1.341144 4.996329 4.860666 24 C 3.977811 7.603915 11.070415 5.075733 6.564118 25 C 7.021222 5.092439 6.191990 3.991661 2.086440 26 C 4.708228 8.708394 12.385853 6.452657 7.719718 27 C 4.964739 8.000445 10.973657 4.764840 6.605820 28 C 6.082118 9.973182 13.472178 7.362945 8.731226 29 C 6.284174 9.359054 12.180600 5.932675 7.760069 30 C 6.762409 10.268879 13.382237 7.143039 8.752161 31 C 8.187732 11.653940 14.629079 8.365086 9.987772 32 H 2.799489 2.380474 6.075051 3.308997 4.055032 33 H 3.259628 3.880119 7.413362 2.557688 2.075297 34 H 3.275460 2.287056 6.392475 3.354552 2.058627 35 H 4.394585 4.987535 6.952223 2.517430 5.172427 36 H 4.823997 3.969108 5.469437 3.103875 5.121489 37 H 3.893218 4.672195 7.092066 3.844779 5.910826 38 H 5.153868 4.562925 6.350553 0.976455 2.469517 39 H 6.420450 4.494241 4.502813 2.327718 3.852888 40 H 6.956528 2.578315 2.610069 5.840512 5.032545 41 H 8.336569 5.200119 2.599406 4.761604 5.389338 42 H 5.765112 3.044204 5.746484 4.830977 2.129330 43 H 2.451460 6.803933 11.090201 6.082886 6.595915 44 H 7.966713 6.094443 6.628046 4.585487 3.127499 45 H 4.442547 8.700167 12.643262 6.964332 7.988917 46 H 4.885519 7.361788 10.034232 3.819589 5.919201 47 H 6.788877 10.843517 14.476038 8.409290 9.655109 48 H 7.107344 9.824862 12.281513 6.083364 8.049589 6 7 8 9 10 6 N 0.000000 7 N 5.103213 0.000000 8 N 6.963772 2.256432 0.000000 9 N 7.600624 10.649586 12.757220 0.000000 10 C 3.181546 2.946482 4.380441 10.282212 0.000000 11 C 2.481472 4.441095 5.821835 10.018448 1.556813 12 C 3.542389 2.417774 3.596316 10.326860 1.549607 13 C 4.625549 3.312491 4.120328 11.714473 1.531715 14 C 3.005883 5.362951 6.863231 10.067705 2.545496 15 C 1.296140 4.891764 6.455074 8.858929 2.527482 16 C 5.494209 4.140874 4.273523 12.836687 2.570995 17 C 5.437152 3.609933 4.433659 12.073914 2.543585 18 C 1.375197 5.967506 7.768287 6.859861 4.373478 19 C 6.826185 5.034095 4.723751 14.127940 3.861135 20 C 6.779563 4.595395 4.869378 13.426093 3.838689 21 C 6.039350 2.199213 1.322424 12.292821 3.504603 22 C 2.313879 6.416319 7.924828 7.771257 4.749340 23 C 7.357386 5.200962 4.985952 14.373146 4.327580 24 C 2.447093 6.680376 8.640837 5.392371 5.469679 25 C 6.416086 1.323813 1.353091 11.770700 4.038214 26 C 3.732655 7.887045 9.767120 4.832299 6.770295 27 C 2.823602 6.444537 8.575378 4.834664 5.503626 28 C 4.867319 8.737907 10.700413 3.509382 7.860370 29 C 4.207660 7.456299 9.620781 3.511748 6.795067 30 C 5.060684 8.548539 10.636585 2.592396 7.874584 31 C 6.455771 9.677378 11.782385 1.163116 9.189411 32 H 3.327602 4.928405 5.928503 10.927492 2.141950 33 H 2.962258 2.713229 4.211469 9.347408 2.162825 34 H 3.982573 3.298021 3.918900 10.980893 2.202738 35 H 2.758504 5.284886 7.046356 9.259452 2.814431 36 H 4.038092 5.455709 6.747078 11.014370 2.760774 37 H 3.258824 6.373953 7.828267 10.149528 3.496716 38 H 3.740509 1.953302 4.042312 9.572338 1.929180 39 H 5.193232 3.523886 4.778977 11.347630 2.703758 40 H 7.570608 5.853362 5.242621 14.984725 4.725327 41 H 7.517229 5.192415 5.483863 13.818879 4.710510 42 H 6.371666 3.226844 2.152265 12.903568 3.902739 43 H 3.357239 7.251080 8.663000 7.742010 5.762910 44 H 7.132976 2.102480 2.148238 11.960896 4.873175 45 H 4.091732 8.321626 10.052759 5.636731 7.076950 46 H 2.444742 5.667275 7.853668 5.657752 4.703858 47 H 5.835230 9.704716 11.608642 3.487455 8.849248 48 H 4.841999 7.573344 9.788599 3.491752 7.115579 11 12 13 14 15 11 C 0.000000 12 C 2.547109 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529642 3.903106 3.068515 0.000000 15 C 1.502261 2.881085 3.850549 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851799 4.482294 17 C 3.550556 3.642471 1.395775 3.601657 4.884644 18 C 3.663709 4.373641 5.853221 4.278157 2.216762 19 C 4.447357 4.371851 2.449456 4.873488 5.823142 20 C 4.730512 4.799565 2.439733 4.669543 6.144467 21 C 4.799529 2.524811 3.397132 5.990149 5.388679 22 C 3.912754 4.485398 6.146257 4.781227 2.437355 23 C 5.070584 5.068839 2.795994 5.193440 6.515972 24 C 4.920836 5.486479 6.971306 5.317294 3.576346 25 C 5.569215 3.463472 4.003485 6.467332 6.133068 26 C 6.151734 6.646257 8.278821 6.580472 4.721858 27 C 5.191325 5.704657 6.952376 5.363957 4.109772 28 C 7.340059 7.765145 9.369789 7.652362 5.968854 29 C 6.552472 6.973225 8.216025 6.630095 5.495408 30 C 7.515826 7.910965 9.345828 7.677568 6.295675 31 C 8.889096 9.231039 10.638659 8.981221 7.706391 32 H 1.095297 2.815240 2.628979 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177583 2.610694 34 H 2.741917 1.088946 2.866473 4.219519 3.052878 35 H 2.160986 4.174180 3.533958 1.090877 2.732916 36 H 2.169506 4.237267 2.696318 1.093251 3.441287 37 H 2.165775 4.704278 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709343 3.775491 3.728408 39 H 3.728233 3.887077 2.129099 3.586935 4.898418 40 H 5.167061 5.049547 3.426738 5.665436 6.474273 41 H 5.611496 5.714212 3.426394 5.367359 6.999817 42 H 4.961077 2.863640 3.702404 6.235247 5.549652 43 H 4.950102 5.346895 7.144500 5.831240 3.498585 44 H 6.419993 4.446146 4.796322 7.181423 6.979361 45 H 6.339329 6.845389 8.564272 6.879359 4.850029 46 H 4.532385 5.080799 6.087440 4.612830 3.698060 47 H 8.283568 8.682877 10.364395 8.624582 6.868905 48 H 7.016644 7.394591 8.453139 6.966580 6.129117 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608745 6.747587 0.000000 19 C 1.385581 2.785609 7.972284 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418205 4.103062 6.809816 4.130969 4.722910 22 C 6.634619 7.237747 1.373191 7.995891 8.515456 23 C 2.370772 2.388284 8.606835 1.388908 1.387969 24 C 7.866108 7.703991 1.467808 9.219247 9.080187 25 C 4.583488 4.098609 7.262497 5.181820 4.745932 26 C 9.093471 9.071747 2.508740 10.461132 10.444406 27 C 8.031937 7.449367 2.476685 9.332394 8.826354 28 C 10.276632 10.049844 3.777743 11.634810 11.433414 29 C 9.346398 8.606790 3.756700 10.627020 9.970106 30 C 10.394024 9.846143 4.267507 11.714318 11.222773 31 C 11.732658 11.054488 5.696758 13.036374 12.418701 32 H 2.754106 3.837009 4.316357 3.981999 4.808249 33 H 4.122629 4.470439 3.578368 5.447832 5.721385 34 H 2.913904 4.171439 4.667897 4.197604 5.168458 35 H 4.574476 3.812150 4.068038 5.598456 4.977179 36 H 3.397577 2.968708 5.339139 4.182324 3.826913 37 H 4.575660 4.603042 4.330640 5.541915 5.561465 38 H 3.983906 2.881598 4.847937 5.033954 4.193094 39 H 3.353242 1.084438 6.520216 3.869965 2.151084 40 H 2.154525 3.869361 8.638895 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321697 4.597427 7.073049 3.959622 5.097029 43 H 7.551611 8.273533 2.218441 8.904093 9.539433 44 H 5.464856 4.624645 7.983970 5.941425 5.158422 45 H 9.236174 9.481601 2.741121 10.608032 10.829784 46 H 7.248698 6.472823 2.661148 8.503899 7.838988 47 H 11.220540 11.088750 4.656948 12.588051 12.471325 48 H 9.671669 8.674381 4.626699 10.894548 10.001353 21 22 23 24 25 21 C 0.000000 22 C 6.830913 0.000000 23 C 4.712976 8.823593 0.000000 24 C 7.818137 2.537824 9.737701 0.000000 25 C 2.087147 7.641166 5.230772 7.970374 0.000000 26 C 8.919997 3.035044 11.051848 1.402920 9.145336 27 C 7.923291 3.766523 9.658374 1.403105 7.717685 28 C 9.957458 4.416211 12.139254 2.424540 9.969407 29 C 9.072205 4.950325 10.880102 2.424688 8.673018 30 C 10.029408 5.215543 12.065327 2.799977 9.757814 31 C 11.259733 6.621172 13.324543 4.229256 10.837067 32 H 4.794832 4.235886 4.841732 5.688578 5.922449 33 H 3.252361 3.764119 6.105015 4.580786 3.887726 34 H 2.648849 4.459155 5.152740 5.927758 4.131731 35 H 6.298038 4.864042 5.739784 4.855320 6.446912 36 H 5.964622 5.803993 4.337255 6.372016 6.411041 37 H 6.875166 4.702334 5.954263 5.378797 7.495199 38 H 3.676529 5.578212 5.086710 5.514817 3.138914 39 H 4.574337 7.202070 3.376877 7.304539 4.135083 40 H 4.612967 8.512984 2.163377 9.950802 5.907860 41 H 5.540611 9.384136 2.145529 9.744866 5.232630 42 H 1.080805 6.891303 4.799892 8.200881 3.147107 43 H 7.560204 1.081076 9.794802 2.946591 8.434234 44 H 3.132076 8.475678 5.778779 8.555208 1.081067 45 H 9.111706 2.745393 11.316582 2.163512 9.562243 46 H 7.258029 4.022660 8.734267 2.146587 6.942373 47 H 10.845770 5.084065 13.141091 3.409975 10.917019 48 H 9.366056 5.891498 11.014409 3.410213 8.734644 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812628 6.127967 8.077157 7.506248 8.384047 33 H 5.692841 4.836626 6.776299 6.072274 6.942403 34 H 6.976418 6.361819 8.189931 7.671550 8.499669 35 H 6.175510 4.653162 7.112678 5.833075 6.969408 36 H 7.656984 6.333584 8.709465 7.566448 8.673578 37 H 6.515645 5.584469 7.613276 6.829154 7.753751 38 H 6.857548 5.123431 7.696288 6.194142 7.411257 39 H 8.699356 6.870710 9.568414 7.934343 9.231988 40 H 11.136054 10.171211 12.359097 11.493725 12.526816 41 H 11.131781 9.360250 12.045735 10.422735 11.726780 42 H 9.237774 8.468676 10.358264 9.676438 10.560781 43 H 2.933860 4.309154 4.265563 5.311132 5.296181 44 H 9.732508 8.151799 10.447825 8.987481 10.109516 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254323 3.315310 0.000000 34 H 9.860569 2.586412 1.779276 0.000000 35 H 8.209483 3.061821 4.262402 4.716026 0.000000 36 H 9.948447 2.505692 4.735634 4.530746 1.776280 37 H 9.061013 2.487798 4.900108 4.856849 1.774644 38 H 8.573005 4.032778 2.551117 3.470922 3.471070 39 H 10.371387 4.285237 4.506255 4.628187 3.475858 40 H 13.875752 4.519558 6.127139 4.669929 6.483463 41 H 12.857391 5.783727 6.574139 6.173506 5.530223 42 H 11.839572 4.719935 3.649177 2.548088 6.703200 43 H 6.631091 5.175624 4.582819 5.225089 5.926551 44 H 11.093461 6.855925 4.776514 5.183204 7.044358 45 H 4.584413 6.847279 5.922256 7.009759 6.633289 46 H 4.601479 5.550366 4.326348 5.843832 3.811764 47 H 2.671109 8.960848 7.679332 9.041089 8.128094 48 H 2.673002 8.033467 6.550664 8.193969 6.060827 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812841 0.000000 39 H 3.090803 4.641436 2.413446 0.000000 40 H 5.004388 6.210145 6.009138 4.953679 0.000000 41 H 4.483354 6.254674 4.749602 2.504938 4.301251 42 H 6.199539 7.013002 4.499669 5.237227 4.204102 43 H 6.850910 5.680141 6.555623 8.257514 9.355008 44 H 7.085542 8.241593 3.658947 4.495532 6.698036 45 H 7.966153 6.713279 7.401879 9.220408 11.195452 46 H 5.504472 4.984647 4.192102 5.839707 9.393577 47 H 9.695155 8.521312 8.735847 10.632247 13.276071 48 H 7.813699 7.251142 6.270362 7.896642 11.817914 41 42 43 44 45 41 H 0.000000 42 H 6.003688 0.000000 43 H 10.426752 7.554464 0.000000 44 H 5.441006 4.163721 9.271367 0.000000 45 H 11.588567 9.308047 2.291564 10.231712 0.000000 46 H 8.329001 7.866841 4.771079 7.348449 4.296628 47 H 13.103843 11.201898 4.726094 11.404327 2.462558 48 H 10.348263 10.060841 6.330365 8.927346 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864654 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3644309258 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3100870621 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= 0.000001 -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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 622. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2989 209. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 622. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3132 590. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000182 -0.000000215 -0.000000555 2 9 0.000000253 -0.000000248 0.000000146 3 9 -0.000000224 0.000000907 0.000000905 4 8 0.000000005 0.000000458 0.000000287 5 7 0.000000390 -0.000000049 0.000001070 6 7 -0.000000083 0.000000177 -0.000000586 7 7 -0.000000042 0.000000043 0.000000898 8 7 0.000000094 -0.000000268 0.000001573 9 7 -0.000000090 -0.000000092 -0.000001146 10 6 0.000000005 0.000000120 0.000000037 11 6 -0.000000140 -0.000000042 -0.000000223 12 6 0.000000198 -0.000000304 0.000000560 13 6 -0.000000235 0.000000276 0.000000562 14 6 -0.000000287 0.000000306 -0.000000655 15 6 0.000000102 -0.000000882 -0.000000495 16 6 -0.000000042 0.000000130 0.000000438 17 6 -0.000000288 0.000000722 0.000000522 18 6 0.000000097 -0.000000335 -0.000000702 19 6 0.000000211 0.000000310 0.000000740 20 6 -0.000000300 0.000000966 0.000000640 21 6 0.000000356 -0.000000067 0.000001328 22 6 0.000000426 -0.000001327 -0.000000778 23 6 -0.000000449 0.000000677 0.000000689 24 6 0.000000092 -0.000000357 -0.000000737 25 6 0.000000513 0.000000663 0.000001614 26 6 0.000000059 -0.000000777 -0.000000976 27 6 -0.000000121 -0.000000082 -0.000000628 28 6 0.000000167 -0.000000631 -0.000001023 29 6 -0.000000222 0.000000011 -0.000000803 30 6 -0.000000052 -0.000000254 -0.000000985 31 6 -0.000000260 -0.000000244 -0.000000949 32 1 0.000000017 -0.000000135 -0.000000344 33 1 0.000000312 -0.000000376 0.000000355 34 1 0.000000421 -0.000000448 0.000000396 35 1 -0.000000427 0.000000455 -0.000000580 36 1 -0.000000390 0.000000500 -0.000000471 37 1 -0.000000338 0.000000194 -0.000000899 38 1 -0.000000127 0.000000383 0.000000555 39 1 -0.000000420 0.000000897 0.000000433 40 1 0.000000046 0.000000148 0.000000583 41 1 -0.000000535 0.000001258 0.000000741 42 1 0.000000602 -0.000000375 0.000001124 43 1 0.000000437 -0.000001239 -0.000000840 44 1 0.000000133 0.000000546 0.000001680 45 1 0.000000296 -0.000000993 -0.000001156 46 1 -0.000000222 0.000000157 -0.000000466 47 1 0.000000192 -0.000000867 -0.000001266 48 1 -0.000000314 0.000000302 -0.000000614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001680 RMS 0.000000600 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 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 DE= -1.41D-11 DEPred=-1.80D-11 R= 7.85D-01 Trust test= 7.85D-01 RLast= 9.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-1.09244035D-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= 2.19664429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 -0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 -0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59495 0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 -0.00000 0.00000 -0.00000 -0.00000 1.86151 A3 2.09060 0.00000 0.00000 -0.00000 -0.00000 2.09060 A4 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 -0.00000 0.00000 -0.00000 -0.00000 2.26832 A6 1.95702 -0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 -0.00000 0.00000 -0.00000 -0.00000 1.90030 A11 1.93689 0.00000 0.00000 0.00000 0.00000 1.93689 A12 1.92264 -0.00000 0.00000 -0.00000 -0.00000 1.92264 A13 1.90726 -0.00000 0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.94453 -0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 -0.00000 0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 -0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88470 0.00000 0.00000 0.00000 0.00000 1.88471 A21 1.91835 -0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A23 1.88349 0.00000 0.00000 0.00000 0.00000 1.88349 A24 1.89623 -0.00000 0.00000 -0.00000 -0.00000 1.89623 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90749 -0.00000 0.00000 -0.00000 -0.00000 1.90749 A27 2.14424 -0.00000 0.00000 -0.00000 -0.00000 2.14424 A28 2.10457 0.00000 0.00000 0.00000 0.00000 2.10457 A29 2.03435 -0.00000 0.00000 -0.00000 -0.00000 2.03435 A30 1.91942 0.00000 0.00000 0.00000 0.00000 1.91942 A31 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A32 1.92369 -0.00000 0.00000 -0.00000 -0.00000 1.92369 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A38 2.17768 0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04553 0.00000 0.00000 0.00000 0.00000 2.04553 A41 2.15577 0.00000 0.00000 0.00000 0.00000 2.15578 A42 2.13191 -0.00000 0.00000 0.00000 0.00000 2.13192 A43 2.05488 0.00000 0.00000 0.00000 0.00000 2.05488 A44 2.09637 -0.00000 0.00000 -0.00000 -0.00000 2.09637 A45 2.00160 -0.00000 0.00000 -0.00000 -0.00000 2.00160 A46 2.07282 0.00000 0.00000 -0.00000 -0.00000 2.07282 A47 2.20865 -0.00000 0.00000 0.00000 0.00000 2.20865 A48 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 A49 2.11211 0.00000 0.00000 0.00000 0.00000 2.11211 A50 2.12194 -0.00000 0.00000 -0.00000 -0.00000 2.12194 A51 2.06741 -0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12322 0.00000 0.00000 -0.00000 -0.00000 2.12322 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 1.92807 0.00000 0.00000 0.00000 0.00000 1.92807 A55 2.14073 -0.00000 0.00000 -0.00000 -0.00000 2.14072 A56 2.21437 0.00000 0.00000 0.00000 0.00000 2.21437 A57 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A58 2.11025 -0.00000 0.00000 -0.00000 -0.00000 2.11025 A59 2.25088 0.00000 0.00000 0.00000 0.00000 2.25088 A60 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08615 0.00000 0.00000 0.00000 0.00000 2.08615 A62 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A63 2.12607 -0.00000 0.00000 0.00000 0.00000 2.12607 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.07631 0.00000 0.00000 -0.00000 -0.00000 2.07631 A66 2.00532 -0.00000 0.00000 -0.00000 -0.00000 2.00532 A67 2.12209 0.00000 0.00000 -0.00000 -0.00000 2.12209 A68 2.15574 0.00000 0.00000 0.00000 0.00000 2.15574 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09860 -0.00000 0.00000 0.00000 0.00000 2.09860 A71 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A72 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A73 2.07171 -0.00000 0.00000 -0.00000 -0.00000 2.07171 A74 2.10427 0.00000 0.00000 0.00000 0.00000 2.10427 A75 2.09013 -0.00000 0.00000 -0.00000 -0.00000 2.09013 A76 2.10304 0.00000 0.00000 0.00000 0.00000 2.10304 A77 2.08999 -0.00000 0.00000 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1.06004 -0.00000 0.00000 -0.00000 -0.00000 1.06003 D12 3.12999 0.00000 0.00000 -0.00000 -0.00000 3.12999 D13 1.93670 -0.00000 0.00000 -0.00001 -0.00001 1.93669 D14 -2.26984 -0.00000 0.00000 -0.00001 -0.00001 -2.26986 D15 -0.19989 -0.00000 0.00000 -0.00001 -0.00001 -0.19990 D16 -0.02238 0.00000 0.00000 -0.00000 -0.00000 -0.02238 D17 3.12538 -0.00000 0.00000 -0.00000 -0.00000 3.12538 D18 -2.99074 0.00000 0.00000 0.00001 0.00001 -2.99073 D19 0.15703 0.00000 0.00000 0.00001 0.00001 0.15704 D20 -0.00414 0.00000 0.00000 0.00001 0.00001 -0.00413 D21 3.12162 0.00000 0.00000 0.00000 0.00000 3.12163 D22 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D23 -3.12623 -0.00000 0.00000 -0.00001 -0.00001 -3.12624 D24 -0.00314 -0.00000 0.00000 -0.00001 -0.00001 -0.00315 D25 3.13091 0.00000 0.00000 -0.00000 -0.00000 3.13091 D26 0.01887 -0.00000 0.00000 -0.00000 -0.00000 0.01887 D27 -3.12921 -0.00000 0.00000 -0.00000 -0.00000 -3.12921 D28 -0.00969 0.00000 0.00000 0.00001 0.00001 -0.00968 D29 3.13961 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0.00000 1.21255 D48 -3.04563 0.00000 0.00000 0.00000 0.00000 -3.04563 D49 0.08832 0.00000 0.00000 0.00000 0.00000 0.08833 D50 1.16823 -0.00000 0.00000 0.00000 0.00000 1.16823 D51 -1.98101 -0.00000 0.00000 0.00000 0.00000 -1.98101 D52 -0.94312 0.00000 0.00000 0.00000 0.00000 -0.94312 D53 2.19083 0.00000 0.00000 0.00000 0.00000 2.19084 D54 1.11654 -0.00000 0.00000 0.00000 0.00000 1.11654 D55 -0.98093 -0.00000 0.00000 0.00000 0.00000 -0.98093 D56 -3.07539 -0.00000 0.00000 0.00000 0.00000 -3.07539 D57 -1.04883 0.00000 0.00000 0.00000 0.00000 -1.04883 D58 3.13688 0.00000 0.00000 0.00000 0.00000 3.13688 D59 1.04243 0.00000 0.00000 0.00000 0.00000 1.04243 D60 -3.12007 -0.00000 0.00000 0.00000 0.00000 -3.12007 D61 1.06564 -0.00000 0.00000 -0.00000 -0.00000 1.06564 D62 -1.02881 -0.00000 0.00000 0.00000 0.00000 -1.02881 D63 1.88620 -0.00000 0.00000 -0.00001 -0.00001 1.88619 D64 -1.23837 -0.00000 0.00000 0.00000 0.00000 -1.23837 D65 -2.23458 -0.00000 0.00000 -0.00001 -0.00001 -2.23459 D66 0.92403 0.00000 0.00000 0.00000 0.00000 0.92404 D67 -0.14771 -0.00000 0.00000 -0.00001 -0.00001 -0.14772 D68 3.01090 0.00000 0.00000 0.00000 0.00000 3.01090 D69 -0.00383 -0.00000 0.00000 0.00000 0.00000 -0.00382 D70 3.12942 0.00000 0.00000 0.00000 0.00000 3.12942 D71 -3.13806 -0.00000 0.00000 -0.00000 -0.00000 -3.13806 D72 -0.00482 -0.00000 0.00000 -0.00000 -0.00000 -0.00482 D73 -3.13185 0.00000 0.00000 -0.00000 -0.00000 -3.13185 D74 0.01679 0.00000 0.00000 -0.00000 -0.00000 0.01679 D75 0.00257 0.00000 0.00000 0.00000 0.00000 0.00257 D76 -3.13198 0.00000 0.00000 0.00000 0.00000 -3.13198 D77 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D78 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D79 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D80 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 D81 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D82 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D83 3.13550 -0.00000 0.00000 -0.00000 -0.00000 3.13550 D84 -0.00688 -0.00000 0.00000 -0.00000 -0.00000 -0.00688 D85 0.00364 -0.00000 0.00000 -0.00001 -0.00001 0.00363 D86 -3.12485 -0.00000 0.00000 -0.00001 -0.00001 -3.12485 D87 3.12882 -0.00000 0.00000 -0.00001 -0.00001 3.12882 D88 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D89 -2.95860 -0.00000 0.00000 -0.00003 -0.00003 -2.95863 D90 0.18580 -0.00000 0.00000 -0.00003 -0.00003 0.18577 D91 0.20001 -0.00000 0.00000 -0.00003 -0.00003 0.19997 D92 -2.93878 -0.00000 0.00000 -0.00003 -0.00003 -2.93881 D93 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D94 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D95 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D96 3.13976 0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00291 0.00000 0.00000 0.00000 0.00000 -0.00291 D99 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 D100 3.13945 -0.00000 0.00000 -0.00000 -0.00000 3.13945 D101 -3.12983 -0.00000 0.00000 -0.00000 -0.00000 -3.12983 D102 0.02596 -0.00000 0.00000 -0.00000 -0.00000 0.02595 D103 0.00896 0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11844 -0.00000 0.00000 -0.00000 -0.00000 -3.11844 D105 3.13140 0.00000 0.00000 0.00000 0.00000 3.13140 D106 -0.00692 0.00000 0.00000 0.00000 0.00000 -0.00692 D107 -0.00746 0.00000 0.00000 0.00000 0.00000 -0.00746 D108 3.13740 -0.00000 0.00000 0.00000 0.00000 3.13740 D109 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13922 -0.00000 0.00000 -0.00000 -0.00000 -3.13922 D111 3.12324 -0.00000 0.00000 0.00000 0.00000 3.12324 D112 -0.01164 0.00000 0.00000 0.00000 0.00000 -0.01164 D113 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13818 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D116 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00007 D117 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D119 3.13304 -0.00000 0.00000 0.00000 0.00000 3.13304 D120 -0.00560 0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.087086D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748930 -1.664377 2.622769 2 9 0 -3.555852 -0.969136 1.768334 3 9 0 -6.961810 -0.892986 -1.449290 4 8 0 -0.770953 0.251601 -1.224661 5 7 0 -2.109166 1.983782 0.749150 6 7 0 1.548945 -1.080071 0.259549 7 7 0 -1.832923 2.689720 -0.368485 8 7 0 -3.694824 3.487525 0.625657 9 7 0 8.590537 0.979977 -1.725810 10 6 0 -1.492861 -0.226080 -0.115077 11 6 0 -0.877927 -1.596625 0.293740 12 6 0 -1.355130 0.789130 1.047532 13 6 0 -2.971501 -0.419447 -0.464914 14 6 0 -0.803464 -2.546276 -0.903100 15 6 0 0.481908 -1.425981 0.908977 16 6 0 -3.932427 -0.776909 0.480843 17 6 0 -3.422347 -0.231621 -1.772449 18 6 0 2.645811 -0.977203 1.082636 19 6 0 -5.275401 -0.941798 0.182405 20 6 0 -4.759810 -0.387367 -2.124196 21 6 0 -3.227292 2.461602 1.316816 22 6 0 2.399119 -1.256200 2.404361 23 6 0 -5.667103 -0.739844 -1.134733 24 6 0 3.931036 -0.573821 0.499592 25 6 0 -2.812052 3.580255 -0.395602 26 6 0 5.129827 -0.655453 1.223761 27 6 0 3.964131 -0.089749 -0.816950 28 6 0 6.329467 -0.255659 0.656735 29 6 0 5.158995 0.311265 -1.394570 30 6 0 6.349586 0.232037 -0.658459 31 6 0 7.584887 0.644207 -1.247516 32 1 0 -1.542631 -2.019848 1.054481 33 1 0 -0.300453 1.052196 1.158493 34 1 0 -1.726035 0.385123 1.988283 35 1 0 -0.126060 -2.143089 -1.657141 36 1 0 -1.792343 -2.676699 -1.350657 37 1 0 -0.432888 -3.524750 -0.586518 38 1 0 -0.969627 1.204770 -1.298558 39 1 0 -2.689633 0.037801 -2.525142 40 1 0 -5.988797 -1.215304 0.951088 41 1 0 -5.101276 -0.239676 -3.142958 42 1 0 -3.649766 2.040193 2.217964 43 1 0 3.081133 -1.233105 3.242842 44 1 0 -2.880768 4.322625 -1.178463 45 1 0 5.131360 -1.046986 2.236291 46 1 0 3.035154 -0.032136 -1.374389 47 1 0 7.254500 -0.322845 1.220373 48 1 0 5.179392 0.688053 -2.412252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443486 0.000000 3 F 8.753984 4.686091 0.000000 4 O 4.558918 4.266601 6.299782 0.000000 5 N 4.998823 3.442581 6.054510 2.947405 0.000000 6 N 2.562469 5.324255 8.682631 3.059110 4.796736 7 N 5.879774 4.574026 6.348969 2.793787 1.350469 8 N 7.090664 4.602918 5.845295 4.737500 2.188791 9 N 9.348452 12.788388 15.667162 9.403148 11.027997 10 C 3.819702 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120809 6.367644 2.394352 3.813485 12 C 3.595573 2.907616 6.363842 2.406878 1.443882 13 C 4.992519 2.372978 4.137125 2.422794 2.827204 14 C 3.952142 4.147236 6.399759 2.816482 4.995620 15 C 1.750776 4.153397 7.826522 2.989373 4.285521 16 C 5.224036 1.355136 3.593890 3.736508 3.319290 17 C 6.226579 3.619240 3.615195 2.750176 3.604292 18 C 2.538183 6.239460 9.936001 4.302075 5.611457 19 C 6.539883 2.339395 2.347080 4.867658 4.348019 20 C 7.383134 4.115794 2.357955 4.138650 4.572131 21 C 5.877037 3.475886 5.731599 4.168550 1.341924 22 C 1.713894 5.995717 10.129637 5.049022 5.793259 23 C 7.492601 3.596909 1.341143 4.996332 4.860666 24 C 3.977812 7.603911 11.070415 5.075733 6.564119 25 C 7.021206 5.092427 6.191981 3.991661 2.086440 26 C 4.708228 8.708386 12.385852 6.452652 7.719705 27 C 4.964739 8.000448 10.973661 4.764847 6.605842 28 C 6.082119 9.973176 13.472178 7.362943 8.731218 29 C 6.284175 9.359057 12.180605 5.932682 7.760092 30 C 6.762410 10.268877 13.382240 7.143041 8.752169 31 C 8.187733 11.653939 14.629083 8.365089 9.987783 32 H 2.799490 2.380471 6.075046 3.308996 4.055027 33 H 3.259614 3.880118 7.413362 2.557683 2.075297 34 H 3.275436 2.287056 6.392480 3.354552 2.058628 35 H 4.394588 4.987536 6.952226 2.517433 5.172428 36 H 4.824000 3.969111 5.469438 3.103877 5.121490 37 H 3.893226 4.672194 7.092065 3.844781 5.910825 38 H 5.153858 4.562922 6.350556 0.976454 2.469518 39 H 6.420446 4.494241 4.502813 2.327723 3.852892 40 H 6.956519 2.578316 2.610068 5.840513 5.032541 41 H 8.336564 5.200119 2.599406 4.761608 5.389341 42 H 5.765088 3.044183 5.746470 4.830972 2.129329 43 H 2.451459 6.803927 11.090197 6.082885 6.595913 44 H 7.966698 6.094431 6.628035 4.585487 3.127499 45 H 4.442547 8.700155 12.643259 6.964324 7.988890 46 H 4.885519 7.361795 10.034239 3.819603 5.919237 47 H 6.788877 10.843508 14.476037 8.409285 9.655093 48 H 7.107345 9.824869 12.281521 6.083376 8.049625 6 7 8 9 10 6 N 0.000000 7 N 5.103213 0.000000 8 N 6.963769 2.256432 0.000000 9 N 7.600623 10.649605 12.757245 0.000000 10 C 3.181544 2.946481 4.380433 10.282216 0.000000 11 C 2.481472 4.441094 5.821827 10.018447 1.556813 12 C 3.542384 2.417774 3.596315 10.326866 1.549607 13 C 4.625548 3.312488 4.120312 11.714477 1.531716 14 C 3.005884 5.362952 6.863222 10.067700 2.545497 15 C 1.296140 4.891764 6.455068 8.858929 2.527481 16 C 5.494207 4.140868 4.273503 12.836689 2.570995 17 C 5.437152 3.609934 4.433645 12.073920 2.543586 18 C 1.375198 5.967506 7.768287 6.859862 4.373477 19 C 6.826183 5.034090 4.723728 14.127943 3.861135 20 C 6.779563 4.595395 4.869361 13.426099 3.838689 21 C 6.039346 2.199213 1.322424 12.292838 3.504598 22 C 2.313879 6.416319 7.924826 7.771259 4.749339 23 C 7.357385 5.200960 4.985931 14.373151 4.327580 24 C 2.447093 6.680381 8.640843 5.392371 5.469679 25 C 6.416085 1.323813 1.353091 11.770724 4.038211 26 C 3.732657 7.887035 9.767112 4.832299 6.770291 27 C 2.823599 6.444565 8.575407 4.834664 5.503633 28 C 4.867320 8.737903 10.700412 3.509381 7.860368 29 C 4.207658 7.456328 9.620815 3.511748 6.795074 30 C 5.060684 8.548552 10.636603 2.592396 7.874586 31 C 6.455771 9.677395 11.782407 1.163117 9.189414 32 H 3.327603 4.928401 5.928490 10.927492 2.141949 33 H 2.962252 2.713229 4.211472 9.347413 2.162824 34 H 3.982563 3.298021 3.918900 10.980893 2.202739 35 H 2.758505 5.284890 7.046351 9.259446 2.814432 36 H 4.038092 5.455710 6.747067 11.014365 2.760775 37 H 3.258826 6.373954 7.828257 10.149520 3.496716 38 H 3.740508 1.953304 4.042311 9.572347 1.929180 39 H 5.193234 3.523890 4.778969 11.347637 2.703759 40 H 7.570606 5.853356 5.242597 14.984727 4.725327 41 H 7.517230 5.192417 5.483848 13.818886 4.710510 42 H 6.371658 3.226844 2.152265 12.903583 3.902732 43 H 3.357239 7.251082 8.663002 7.742014 5.762910 44 H 7.132977 2.102480 2.148239 11.960925 4.873171 45 H 4.091736 8.321603 10.052735 5.636731 7.076943 46 H 2.444736 5.667320 7.853713 5.657752 4.703870 47 H 5.835232 9.704704 11.608631 3.487455 8.849243 48 H 4.841996 7.573389 9.788649 3.491753 7.115589 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881080 3.850548 2.488145 0.000000 16 C 3.168108 3.068562 1.394853 3.851800 4.482292 17 C 3.550555 3.642473 1.395775 3.601658 4.884644 18 C 3.663710 4.373636 5.853220 4.278158 2.216762 19 C 4.447356 4.371851 2.449455 4.873488 5.823139 20 C 4.730511 4.799568 2.439733 4.669544 6.144467 21 C 4.799521 2.524810 3.397121 5.990142 5.388673 22 C 3.912754 4.485393 6.146255 4.781227 2.437355 23 C 5.070583 5.068841 2.795994 5.193441 6.515970 24 C 4.920836 5.486477 6.971306 5.317294 3.576347 25 C 5.569212 3.463471 4.003478 6.467330 6.133066 26 C 6.151736 6.646243 8.278819 6.580479 4.721860 27 C 5.191323 5.704670 6.952382 5.363945 4.109771 28 C 7.340060 7.765136 9.369788 7.652367 5.968855 29 C 6.552470 6.973238 8.216031 6.630083 5.495408 30 C 7.515825 7.910967 9.345830 7.677565 6.295675 31 C 8.889096 9.231043 10.638663 8.981216 7.706391 32 H 1.095297 2.815238 2.628976 2.157688 2.114854 33 H 2.845615 1.092639 3.454805 4.177581 2.610691 34 H 2.741914 1.088946 2.866477 4.219518 3.052869 35 H 2.160986 4.174180 3.533961 1.090877 2.732916 36 H 2.169506 4.237268 2.696320 1.093251 3.441287 37 H 2.165775 4.704276 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709343 3.775492 3.728407 39 H 3.728233 3.887080 2.129099 3.586936 4.898419 40 H 5.167060 5.049547 3.426738 5.665437 6.474271 41 H 5.611495 5.714215 3.426394 5.367360 6.999817 42 H 4.961066 2.863638 3.702392 6.235236 5.549643 43 H 4.950101 5.346892 7.144499 5.831238 3.498585 44 H 6.419990 4.446146 4.796314 7.181422 6.979360 45 H 6.339333 6.845366 8.564267 6.879374 4.850032 46 H 4.532381 5.080824 6.087450 4.612808 3.698057 47 H 8.283570 8.682862 10.364392 8.624591 6.868907 48 H 7.016641 7.394613 8.453149 6.966562 6.129116 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608742 6.747587 0.000000 19 C 1.385581 2.785608 7.972281 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418189 4.103054 6.809813 4.130953 4.722902 22 C 6.634615 7.237746 1.373191 7.995887 8.515455 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866107 7.703993 1.467808 9.219246 9.080189 25 C 4.583478 4.098605 7.262498 5.181809 4.745926 26 C 9.093466 9.071747 2.508741 10.461128 10.444406 27 C 8.031941 7.449373 2.476685 9.332398 8.826360 28 C 10.276629 10.049845 3.777743 11.634807 11.433416 29 C 9.346403 8.606797 3.756700 10.627025 9.970113 30 C 10.394025 9.846148 4.267508 11.714319 11.222777 31 C 11.732660 11.054494 5.696758 13.036376 12.418706 32 H 2.754103 3.837007 4.316358 3.981995 4.808246 33 H 4.122629 4.470439 3.578363 5.447832 5.721386 34 H 2.913908 4.171444 4.667887 4.197608 5.168463 35 H 4.574478 3.812153 4.068038 5.598459 4.977182 36 H 3.397580 2.968708 5.339139 4.182326 3.826914 37 H 4.575660 4.603042 4.330642 5.541915 5.561465 38 H 3.983905 2.881602 4.847935 5.033955 4.193097 39 H 3.353242 1.084438 6.520219 3.869964 2.151084 40 H 2.154526 3.869361 8.638892 1.083796 3.413687 41 H 3.845355 2.167294 8.855334 3.403135 1.084567 42 H 3.321679 4.597418 7.073043 3.959604 5.097019 43 H 7.551607 8.273534 2.218441 8.904089 9.539432 44 H 5.464845 4.624639 7.983972 5.941413 5.158414 45 H 9.236167 9.481599 2.741122 10.608025 10.829783 46 H 7.248706 6.472832 2.661148 8.503906 7.838996 47 H 11.220535 11.088750 4.656949 12.588046 12.471325 48 H 9.671677 8.674391 4.626699 10.894556 10.001362 21 22 23 24 25 21 C 0.000000 22 C 6.830908 0.000000 23 C 4.712964 8.823590 0.000000 24 C 7.818139 2.537824 9.737702 0.000000 25 C 2.087147 7.641165 5.230763 7.970380 0.000000 26 C 8.919985 3.035042 11.051847 1.402920 9.145327 27 C 7.923315 3.766525 9.658379 1.403105 7.717715 28 C 9.957452 4.416210 12.139254 2.424540 9.969404 29 C 9.072231 4.950327 10.880108 2.424689 8.673052 30 C 10.029419 5.215544 12.065330 2.799978 9.757831 31 C 11.259748 6.621174 13.324547 4.229256 10.837088 32 H 4.794820 4.235886 4.841729 5.688578 5.922443 33 H 3.252365 3.764116 6.105016 4.580784 3.887727 34 H 2.648849 4.459144 5.152746 5.927750 4.131732 35 H 6.298034 4.864041 5.739787 4.855319 6.446914 36 H 5.964615 5.803992 4.337257 6.372015 6.411038 37 H 6.875157 4.702333 5.954263 5.378796 7.495196 38 H 3.676528 5.578211 5.086712 5.514819 3.138915 39 H 4.574334 7.202072 3.376877 7.304543 4.135082 40 H 4.612950 8.512979 2.163377 9.950801 5.907848 41 H 5.540605 9.384135 2.145529 9.744869 5.232626 42 H 1.080805 6.891296 4.799878 8.200880 3.147107 43 H 7.560202 1.081076 9.794799 2.946592 8.434236 44 H 3.132077 8.475679 5.778769 8.555216 1.081067 45 H 9.111679 2.745389 11.316578 2.163512 9.562219 46 H 7.258067 4.022663 8.734275 2.146586 6.942421 47 H 10.845755 5.084063 13.141089 3.409975 10.917007 48 H 9.366096 5.891502 11.014417 3.410213 8.734694 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812630 6.127966 8.077159 7.506247 8.384047 33 H 5.692826 4.836640 6.776288 6.072288 6.942405 34 H 6.976399 6.361826 8.189917 7.671558 8.499667 35 H 6.175517 4.653149 7.112682 5.833062 6.969404 36 H 7.656991 6.333573 8.709469 7.566436 8.673574 37 H 6.515657 5.584452 7.613283 6.829137 7.753746 38 H 6.857541 5.123446 7.696284 6.194157 7.411263 39 H 8.699358 6.870718 9.568418 7.934352 9.231994 40 H 11.136049 10.171215 12.359094 11.493729 12.526817 41 H 11.131782 9.360256 12.045738 10.422743 11.726785 42 H 9.237760 8.468695 10.358256 9.676460 10.560789 43 H 2.933857 4.309160 4.265563 5.311138 5.296185 44 H 9.732501 8.151833 10.447826 8.987520 10.109537 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395080 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254327 3.315310 0.000000 34 H 9.860567 2.586409 1.779276 0.000000 35 H 8.209477 3.061822 4.262400 4.716025 0.000000 36 H 9.948442 2.505693 4.735634 4.530747 1.776280 37 H 9.061006 2.487798 4.900106 4.856845 1.774644 38 H 8.573013 4.032777 2.551112 3.470922 3.471073 39 H 10.371394 4.285235 4.506256 4.628192 3.475862 40 H 13.875754 4.519555 6.127139 4.669934 6.483466 41 H 12.857398 5.783724 6.574139 6.173512 5.530227 42 H 11.839584 4.719920 3.649180 2.548087 6.703192 43 H 6.631095 5.175624 4.582820 5.225079 5.926549 44 H 11.093487 6.855919 4.776515 5.183204 7.044360 45 H 4.584412 6.847284 5.922230 7.009730 6.633304 46 H 4.601479 5.550362 4.326377 5.843850 3.811738 47 H 2.671109 8.960851 7.679315 9.041068 8.128102 48 H 2.673002 8.033465 6.550688 8.193985 6.060807 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968045 4.812842 0.000000 39 H 3.090802 4.641436 2.413451 0.000000 40 H 5.004391 6.210145 6.009138 4.953679 0.000000 41 H 4.483354 6.254674 4.749606 2.504938 4.301250 42 H 6.199528 7.012989 4.499667 5.237221 4.204082 43 H 6.850909 5.680139 6.555624 8.257516 9.355003 44 H 7.085539 8.241591 3.658948 4.495531 6.698022 45 H 7.966167 6.713302 7.401865 9.220409 11.195445 46 H 5.504453 4.984617 4.192130 5.839718 9.393584 47 H 9.695163 8.521325 8.735839 10.632249 13.276066 48 H 7.813682 7.251117 6.270386 7.896652 11.817921 41 42 43 44 45 41 H 0.000000 42 H 6.003679 0.000000 43 H 10.426751 7.554459 0.000000 44 H 5.441000 4.163721 9.271372 0.000000 45 H 11.588568 9.308018 2.291554 10.231689 0.000000 46 H 8.329009 7.866873 4.771086 7.348500 4.296628 47 H 13.103846 11.201882 4.726092 11.404318 2.462558 48 H 10.348272 10.060875 6.330373 8.927403 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864665 0.0631279 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3652831786 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3109392302 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= -0.000001 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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2761. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2146 1030. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2761. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3348 2807. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000517 -0.000001670 -0.000000655 2 9 0.000000176 -0.000000276 0.000000432 3 9 -0.000000329 0.000000896 0.000000873 4 8 -0.000000405 0.000000330 0.000000152 5 7 0.000000151 -0.000000073 0.000000802 6 7 0.000000096 -0.000000688 -0.000000532 7 7 0.000000410 0.000000564 0.000001462 8 7 0.000000739 0.000000619 0.000001959 9 7 -0.000000291 -0.000000158 -0.000001048 10 6 -0.000000004 0.000000123 0.000000316 11 6 -0.000000033 -0.000000022 -0.000000370 12 6 0.000000267 -0.000000105 0.000000418 13 6 0.000000047 0.000000378 0.000000173 14 6 -0.000000314 0.000000326 -0.000000526 15 6 -0.000000012 0.000000455 -0.000000402 16 6 0.000000087 0.000000111 0.000000442 17 6 -0.000000271 0.000000753 0.000000516 18 6 0.000000129 -0.000000752 -0.000000748 19 6 -0.000000172 0.000000312 0.000000518 20 6 -0.000000390 0.000000915 0.000000698 21 6 0.000000344 -0.000000396 0.000001049 22 6 0.000000178 -0.000000243 -0.000000655 23 6 -0.000000073 0.000000751 0.000000725 24 6 0.000000056 -0.000000544 -0.000000805 25 6 -0.000000233 -0.000000316 0.000001068 26 6 0.000000150 -0.000000698 -0.000001030 27 6 -0.000000185 -0.000000080 -0.000000610 28 6 0.000000029 -0.000000755 -0.000000954 29 6 -0.000000319 0.000000057 -0.000000746 30 6 -0.000000164 -0.000000307 -0.000000898 31 6 0.000000187 -0.000000069 -0.000001190 32 1 0.000000073 -0.000000289 -0.000000307 33 1 0.000000213 -0.000000295 0.000000376 34 1 0.000000315 -0.000000453 0.000000404 35 1 -0.000000399 0.000000489 -0.000000577 36 1 -0.000000407 0.000000513 -0.000000453 37 1 -0.000000331 0.000000173 -0.000000949 38 1 -0.000000117 0.000000442 0.000000465 39 1 -0.000000359 0.000000922 0.000000480 40 1 0.000000097 0.000000133 0.000000669 41 1 -0.000000502 0.000001252 0.000000796 42 1 0.000000454 -0.000000396 0.000001235 43 1 0.000000437 -0.000001083 -0.000000834 44 1 0.000000124 0.000000544 0.000001771 45 1 0.000000319 -0.000001040 -0.000001112 46 1 -0.000000193 0.000000192 -0.000000491 47 1 0.000000229 -0.000000896 -0.000001246 48 1 -0.000000322 0.000000355 -0.000000658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001959 RMS 0.000000614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000419 RMS 0.000000095 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= 3.18D-12 DEPred=-2.09D-11 R=-1.53D-01 Trust test=-1.53D-01 RLast= 7.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-2.40574433D-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= 2.19664420D-03 Quartic linear search produced a step of -0.49597. Iteration 1 RMS(Cart)= 0.00000549 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 -0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 -0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 -0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 -0.00000 0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 -0.00000 0.00000 1.84523 R7 2.55202 -0.00000 -0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 -0.00000 0.00000 2.72854 R9 2.53587 -0.00000 -0.00000 0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 -0.00000 0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 -0.00000 0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 0.00000 2.50164 R13 2.49902 0.00000 0.00000 -0.00000 0.00000 2.49902 R14 2.55697 -0.00000 -0.00000 0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 -0.00000 0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 -0.00000 0.00000 2.94195 R17 2.92833 0.00000 -0.00000 0.00000 0.00000 2.92833 R18 2.89452 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 -0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 0.00000 0.00000 -0.00000 0.00000 2.06981 R22 2.06479 -0.00000 -0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 -0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 -0.00000 -0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 0.00000 0.00000 -0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 -0.00000 0.00000 0.00000 2.06574 R29 2.61837 0.00000 0.00000 -0.00000 0.00000 2.61837 R30 2.62991 -0.00000 -0.00000 0.00000 -0.00000 2.62991 R31 2.04929 0.00000 -0.00000 0.00000 0.00000 2.04929 R32 2.59496 -0.00000 -0.00000 0.00000 -0.00000 2.59496 R33 2.77375 -0.00000 -0.00000 0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 -0.00000 0.00000 -0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 -0.00000 -0.00000 0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 -0.00000 0.00000 -0.00000 2.04954 R38 2.04242 0.00000 0.00000 -0.00000 0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 0.00000 2.04294 R40 2.65114 0.00000 0.00000 -0.00000 0.00000 2.65114 R41 2.65148 -0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 -0.00000 -0.00000 0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 -0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 0.00000 0.00000 -0.00000 0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 0.00000 -0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 0.00000 -0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 -0.00000 -0.00000 0.00000 -0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A4 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 0.00000 0.00000 -0.00000 0.00000 2.26832 A6 1.95702 0.00000 -0.00000 0.00000 0.00000 1.95702 A7 1.78985 0.00000 -0.00000 0.00000 -0.00000 1.78985 A8 1.78952 -0.00000 -0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 -0.00000 -0.00000 0.00000 -0.00000 1.87889 A10 1.90030 0.00000 0.00000 -0.00000 0.00000 1.90030 A11 1.93689 -0.00000 -0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 -0.00000 0.00000 -0.00000 0.00000 1.90726 A14 1.91757 -0.00000 -0.00000 0.00000 0.00000 1.91757 A15 1.93940 -0.00000 -0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 -0.00000 -0.00000 -0.00000 -0.00000 1.92505 A19 1.91038 0.00000 -0.00000 -0.00000 -0.00000 1.91038 A20 1.88471 -0.00000 -0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 0.00000 0.00000 0.00000 0.00000 1.91835 A22 1.90272 -0.00000 -0.00000 -0.00000 -0.00000 1.90272 A23 1.88349 -0.00000 -0.00000 0.00000 -0.00000 1.88349 A24 1.89623 -0.00000 0.00000 -0.00000 0.00000 1.89623 A25 1.95500 -0.00000 -0.00000 0.00000 -0.00000 1.95500 A26 1.90749 0.00000 0.00000 -0.00000 0.00000 1.90749 A27 2.14424 0.00000 0.00000 0.00000 0.00000 2.14424 A28 2.10457 -0.00000 -0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 0.00000 0.00000 0.00000 0.00000 2.03435 A30 1.91942 -0.00000 -0.00000 0.00000 -0.00000 1.91942 A31 1.92874 -0.00000 -0.00000 -0.00000 -0.00000 1.92874 A32 1.92369 0.00000 0.00000 -0.00000 0.00000 1.92369 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89705 -0.00000 -0.00000 0.00000 0.00000 1.89705 A35 1.89485 -0.00000 -0.00000 0.00000 0.00000 1.89485 A36 1.98367 -0.00000 -0.00000 -0.00000 -0.00000 1.98367 A37 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A38 2.17768 0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.08186 0.00000 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1.92199 A58 2.11025 0.00000 0.00000 -0.00000 0.00000 2.11025 A59 2.25088 -0.00000 -0.00000 0.00000 -0.00000 2.25088 A60 2.06926 -0.00000 -0.00000 -0.00000 -0.00000 2.06926 A61 2.08615 -0.00000 -0.00000 0.00000 -0.00000 2.08615 A62 2.12777 0.00000 0.00000 -0.00000 0.00000 2.12777 A63 2.12607 0.00000 -0.00000 0.00000 -0.00000 2.12607 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.07631 0.00000 0.00000 -0.00000 0.00000 2.07631 A66 2.00532 0.00000 0.00000 -0.00000 0.00000 2.00532 A67 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A68 2.15574 -0.00000 -0.00000 0.00000 -0.00000 2.15574 A69 2.10797 0.00000 -0.00000 0.00000 0.00000 2.10797 A70 2.09860 0.00000 -0.00000 0.00000 0.00000 2.09860 A71 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A72 2.10719 0.00000 -0.00000 0.00000 -0.00000 2.10719 A73 2.07171 0.00000 0.00000 -0.00000 0.00000 2.07171 A74 2.10427 -0.00000 -0.00000 -0.00000 -0.00000 2.10427 A75 2.09013 -0.00000 0.00000 0.00000 0.00000 2.09013 A76 2.10304 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.482826D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664396 2.622767 2 9 0 -3.555853 -0.969130 1.768337 3 9 0 -6.961811 -0.892983 -1.449286 4 8 0 -0.770955 0.251597 -1.224664 5 7 0 -2.109163 1.983784 0.749147 6 7 0 1.548945 -1.080074 0.259549 7 7 0 -1.832919 2.689720 -0.368489 8 7 0 -3.694819 3.487529 0.625653 9 7 0 8.590534 0.979991 -1.725806 10 6 0 -1.492861 -0.226082 -0.115077 11 6 0 -0.877928 -1.596627 0.293740 12 6 0 -1.355128 0.789131 1.047530 13 6 0 -2.971501 -0.419447 -0.464913 14 6 0 -0.803466 -2.546277 -0.903100 15 6 0 0.481908 -1.425985 0.908977 16 6 0 -3.932427 -0.776905 0.480845 17 6 0 -3.422347 -0.231624 -1.772448 18 6 0 2.645811 -0.977208 1.082635 19 6 0 -5.275402 -0.941794 0.182408 20 6 0 -4.759811 -0.387369 -2.124194 21 6 0 -3.227288 2.461605 1.316812 22 6 0 2.399120 -1.256209 2.404360 23 6 0 -5.667104 -0.739842 -1.134730 24 6 0 3.931035 -0.573824 0.499593 25 6 0 -2.812050 3.580253 -0.395609 26 6 0 5.129827 -0.655456 1.223761 27 6 0 3.964129 -0.089746 -0.816948 28 6 0 6.329466 -0.255659 0.656735 29 6 0 5.158993 0.311272 -1.394567 30 6 0 6.349584 0.232043 -0.658456 31 6 0 7.584884 0.644217 -1.247513 32 1 0 -1.542632 -2.019850 1.054481 33 1 0 -0.300450 1.052196 1.158489 34 1 0 -1.726032 0.385127 1.988282 35 1 0 -0.126062 -2.143091 -1.657141 36 1 0 -1.792345 -2.676699 -1.350657 37 1 0 -0.432891 -3.524752 -0.586519 38 1 0 -0.969628 1.204766 -1.298563 39 1 0 -2.689633 0.037795 -2.525142 40 1 0 -5.988798 -1.215297 0.951092 41 1 0 -5.101277 -0.239680 -3.142956 42 1 0 -3.649762 2.040199 2.217961 43 1 0 3.081134 -1.233115 3.242841 44 1 0 -2.880765 4.322623 -1.178471 45 1 0 5.131361 -1.046994 2.236289 46 1 0 3.035151 -0.032132 -1.374386 47 1 0 7.254500 -0.322846 1.220373 48 1 0 5.179388 0.688065 -2.412246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443493 0.000000 3 F 8.753986 4.686091 0.000000 4 O 4.558926 4.266601 6.299780 0.000000 5 N 4.998838 3.442580 6.054510 2.947406 0.000000 6 N 2.562469 5.324257 8.682631 3.059112 4.796737 7 N 5.879788 4.574026 6.348970 2.793788 1.350469 8 N 7.090679 4.602918 5.845297 4.737500 2.188791 9 N 9.348452 12.788386 15.667161 9.403147 11.027987 10 C 3.819709 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120813 6.367644 2.394352 3.813486 12 C 3.595587 2.907617 6.363843 2.406878 1.443882 13 C 4.992524 2.372978 4.137125 2.422792 2.827205 14 C 3.952138 4.147241 6.399759 2.816480 4.995620 15 C 1.750776 4.153399 7.826522 2.989376 4.285524 16 C 5.224041 1.355136 3.593890 3.736507 3.319290 17 C 6.226582 3.619240 3.615195 2.750173 3.604293 18 C 2.538183 6.239462 9.936001 4.302078 5.611458 19 C 6.539887 2.339395 2.347080 4.867656 4.348019 20 C 7.383137 4.115795 2.357955 4.138648 4.572132 21 C 5.877052 3.475885 5.731599 4.168550 1.341924 22 C 1.713894 5.995719 10.129638 5.049026 5.793263 23 C 7.492604 3.596909 1.341143 4.996330 4.860666 24 C 3.977812 7.603912 11.070415 5.075735 6.564116 25 C 7.021221 5.092425 6.191979 3.991660 2.086440 26 C 4.708228 8.708386 12.385852 6.452655 7.719704 27 C 4.964740 8.000447 10.973660 4.764847 6.605835 28 C 6.082118 9.973176 13.472178 7.362944 8.731214 29 C 6.284175 9.359056 12.180604 5.932681 7.760083 30 C 6.762410 10.268876 13.382240 7.143042 8.752162 31 C 8.187733 11.653937 14.629082 8.365089 9.987774 32 H 2.799489 2.380476 6.075046 3.308996 4.055030 33 H 3.259631 3.880119 7.413362 2.557684 2.075297 34 H 3.275450 2.287057 6.392481 3.354552 2.058628 35 H 4.394584 4.987540 6.952226 2.517430 5.172428 36 H 4.823997 3.969116 5.469439 3.103873 5.121489 37 H 3.893218 4.672199 7.092065 3.844779 5.910826 38 H 5.153869 4.562922 6.350553 0.976454 2.469519 39 H 6.420448 4.494241 4.502813 2.327720 3.852893 40 H 6.956523 2.578316 2.610068 5.840512 5.032541 41 H 8.336566 5.200119 2.599406 4.761605 5.389342 42 H 5.765103 3.044181 5.746471 4.830972 2.129329 43 H 2.451459 6.803928 11.090198 6.082890 6.595918 44 H 7.966713 6.094429 6.628033 4.585486 3.127499 45 H 4.442547 8.700157 12.643259 6.964328 7.988892 46 H 4.885520 7.361794 10.034238 3.819603 5.919229 47 H 6.788877 10.843508 14.476036 8.409287 9.655090 48 H 7.107345 9.824867 12.281520 6.083374 8.049613 6 7 8 9 10 6 N 0.000000 7 N 5.103213 0.000000 8 N 6.963770 2.256432 0.000000 9 N 7.600624 10.649594 12.757233 0.000000 10 C 3.181545 2.946482 4.380434 10.282213 0.000000 11 C 2.481472 4.441095 5.821828 10.018447 1.556813 12 C 3.542383 2.417774 3.596315 10.326859 1.549607 13 C 4.625549 3.312489 4.120314 11.714475 1.531715 14 C 3.005884 5.362952 6.863223 10.067703 2.545497 15 C 1.296140 4.891766 6.455071 8.858929 2.527482 16 C 5.494208 4.140869 4.273504 12.836688 2.570995 17 C 5.437152 3.609936 4.433648 12.073918 2.543586 18 C 1.375198 5.967508 7.768288 6.859862 4.373478 19 C 6.826184 5.034091 4.723729 14.127941 3.861135 20 C 6.779563 4.595397 4.869364 13.426097 3.838689 21 C 6.039346 2.199213 1.322424 12.292828 3.504598 22 C 2.313879 6.416324 7.924831 7.771259 4.749341 23 C 7.357386 5.200961 4.985933 14.373149 4.327580 24 C 2.447093 6.680378 8.640840 5.392371 5.469679 25 C 6.416086 1.323813 1.353091 11.770713 4.038211 26 C 3.732657 7.887034 9.767110 4.832300 6.770291 27 C 2.823599 6.444558 8.575400 4.834664 5.503631 28 C 4.867320 8.737899 10.700407 3.509382 7.860367 29 C 4.207658 7.456319 9.620804 3.511749 6.795072 30 C 5.060684 8.548545 10.636595 2.592396 7.874584 31 C 6.455771 9.677385 11.782396 1.163117 9.189411 32 H 3.327603 4.928404 5.928493 10.927492 2.141950 33 H 2.962251 2.713228 4.211472 9.347404 2.162824 34 H 3.982563 3.298021 3.918900 10.980886 2.202739 35 H 2.758505 5.284889 7.046351 9.259449 2.814432 36 H 4.038092 5.455709 6.747068 11.014367 2.760774 37 H 3.258827 6.373954 7.828258 10.149526 3.496716 38 H 3.740510 1.953304 4.042311 9.572344 1.929180 39 H 5.193233 3.523892 4.778972 11.347635 2.703758 40 H 7.570607 5.853356 5.242597 14.984725 4.725327 41 H 7.517230 5.192419 5.483852 13.818885 4.710510 42 H 6.371659 3.226844 2.152265 12.903573 3.902732 43 H 3.357239 7.251087 8.663007 7.742014 5.762912 44 H 7.132977 2.102480 2.148238 11.960913 4.873171 45 H 4.091736 8.321605 10.052736 5.636731 7.076944 46 H 2.444736 5.667312 7.853704 5.657752 4.703867 47 H 5.835232 9.704701 11.608627 3.487455 8.849243 48 H 4.841996 7.573376 9.788635 3.491753 7.115585 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168110 3.068562 1.394853 3.851802 4.482293 17 C 3.550554 3.642473 1.395775 3.601656 4.884644 18 C 3.663710 4.373637 5.853221 4.278157 2.216762 19 C 4.447357 4.371852 2.449455 4.873490 5.823140 20 C 4.730510 4.799568 2.439733 4.669542 6.144466 21 C 4.799523 2.524810 3.397121 5.990143 5.388675 22 C 3.912754 4.485397 6.146256 4.781226 2.437355 23 C 5.070583 5.068841 2.795994 5.193441 6.515970 24 C 4.920836 5.486475 6.971306 5.317294 3.576347 25 C 5.569212 3.463471 4.003477 6.467328 6.133068 26 C 6.151737 6.646242 8.278819 6.580479 4.721860 27 C 5.191323 5.704665 6.952381 5.363947 4.109771 28 C 7.340061 7.765133 9.369787 7.652368 5.968855 29 C 6.552470 6.973231 8.216029 6.630086 5.495407 30 C 7.515826 7.910962 9.345829 7.677567 6.295675 31 C 8.889096 9.231037 10.638661 8.981219 7.706391 32 H 1.095297 2.815241 2.628976 2.157687 2.114854 33 H 2.845617 1.092639 3.454805 4.177581 2.610694 34 H 2.741915 1.088946 2.866478 4.219519 3.052871 35 H 2.160986 4.174179 3.533961 1.090877 2.732916 36 H 2.169506 4.237268 2.696320 1.093251 3.441287 37 H 2.165775 4.704278 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709342 3.775490 3.728410 39 H 3.728231 3.887080 2.129099 3.586931 4.898418 40 H 5.167061 5.049548 3.426738 5.665440 6.474272 41 H 5.611494 5.714215 3.426394 5.367357 6.999816 42 H 4.961068 2.863639 3.702392 6.235237 5.549645 43 H 4.950102 5.346896 7.144500 5.831238 3.498585 44 H 6.419990 4.446145 4.796314 7.181420 6.979362 45 H 6.339333 6.845367 8.564268 6.879374 4.850032 46 H 4.532381 5.080817 6.087448 4.612810 3.698057 47 H 8.283570 8.682860 10.364391 8.624592 6.868907 48 H 7.016641 7.394604 8.453146 6.966565 6.129115 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747588 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418189 4.103055 6.809814 4.130953 4.722902 22 C 6.634616 7.237747 1.373191 7.995888 8.515455 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866107 7.703993 1.467808 9.219246 9.080189 25 C 4.583476 4.098605 7.262500 5.181807 4.745925 26 C 9.093466 9.071747 2.508741 10.461128 10.444406 27 C 8.031940 7.449372 2.476685 9.332397 8.826359 28 C 10.276628 10.049845 3.777743 11.634807 11.433415 29 C 9.346401 8.606795 3.756700 10.627023 9.970111 30 C 10.394024 9.846147 4.267508 11.714318 11.222776 31 C 11.732658 11.054492 5.696758 13.036375 12.418705 32 H 2.754105 3.837005 4.316358 3.981996 4.808245 33 H 4.122629 4.470439 3.578365 5.447832 5.721386 34 H 2.913908 4.171445 4.667886 4.197609 5.168464 35 H 4.574480 3.812152 4.068038 5.598461 4.977181 36 H 3.397583 2.968705 5.339139 4.182329 3.826911 37 H 4.575662 4.603039 4.330642 5.541917 5.561462 38 H 3.983904 2.881599 4.847939 5.033953 4.193095 39 H 3.353242 1.084438 6.520218 3.869965 2.151084 40 H 2.154526 3.869361 8.638892 1.083796 3.413688 41 H 3.845355 2.167294 8.855334 3.403135 1.084567 42 H 3.321678 4.597419 7.073044 3.959604 5.097020 43 H 7.551608 8.273534 2.218441 8.904090 9.539432 44 H 5.464844 4.624639 7.983974 5.941411 5.158413 45 H 9.236168 9.481599 2.741122 10.608026 10.829783 46 H 7.248705 6.472831 2.661148 8.503905 7.838995 47 H 11.220535 11.088749 4.656949 12.588046 12.471325 48 H 9.671675 8.674389 4.626699 10.894554 10.001360 21 22 23 24 25 21 C 0.000000 22 C 6.830913 0.000000 23 C 4.712964 8.823591 0.000000 24 C 7.818137 2.537824 9.737702 0.000000 25 C 2.087147 7.641170 5.230761 7.970379 0.000000 26 C 8.919984 3.035042 11.051847 1.402920 9.145327 27 C 7.923308 3.766525 9.658378 1.403105 7.717708 28 C 9.957448 4.416210 12.139253 2.424540 9.969401 29 C 9.072222 4.950327 10.880107 2.424689 8.673043 30 C 10.029412 5.215544 12.065329 2.799978 9.757824 31 C 11.259739 6.621174 13.324546 4.229257 10.837079 32 H 4.794823 4.235886 4.841728 5.688578 5.922444 33 H 3.252365 3.764122 6.105016 4.580781 3.887727 34 H 2.648850 4.459146 5.152747 5.927748 4.131732 35 H 6.298034 4.864040 5.739788 4.855320 6.446911 36 H 5.964615 5.803992 4.337257 6.372016 6.411035 37 H 6.875158 4.702332 5.954263 5.378798 7.495195 38 H 3.676528 5.578217 5.086710 5.514821 3.138914 39 H 4.574335 7.202072 3.376877 7.304543 4.135082 40 H 4.612949 8.512980 2.163377 9.950801 5.907846 41 H 5.540605 9.384135 2.145529 9.744869 5.232625 42 H 1.080805 6.891301 4.799879 8.200877 3.147107 43 H 7.560207 1.081076 9.794800 2.946592 8.434243 44 H 3.132076 8.475684 5.778767 8.555215 1.081067 45 H 9.111681 2.745389 11.316579 2.163512 9.562222 46 H 7.258059 4.022663 8.734273 2.146586 6.942412 47 H 10.845752 5.084063 13.141089 3.409975 10.917005 48 H 9.366084 5.891501 11.014416 3.410213 8.734681 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812631 6.127966 8.077159 7.506246 8.384047 33 H 5.692825 4.836633 6.776285 6.072280 6.942398 34 H 6.976397 6.361820 8.189913 7.671551 8.499661 35 H 6.175518 4.653151 7.112683 5.833065 6.969406 36 H 7.656991 6.333574 8.709470 7.566439 8.673576 37 H 6.515658 5.584456 7.613286 6.829142 7.753750 38 H 6.857543 5.123444 7.696286 6.194154 7.411261 39 H 8.699358 6.870717 9.568417 7.934350 9.231992 40 H 11.136050 10.171214 12.359093 11.493727 12.526816 41 H 11.131782 9.360255 12.045738 10.422742 11.726784 42 H 9.237758 8.468688 10.358252 9.676451 10.560782 43 H 2.933857 4.309159 4.265563 5.311137 5.296184 44 H 9.732501 8.151826 10.447822 8.987510 10.109530 45 H 1.085595 3.406025 2.134632 3.876695 3.391099 46 H 3.395080 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254319 3.315313 0.000000 34 H 9.860561 2.586413 1.779276 0.000000 35 H 8.209480 3.061822 4.262399 4.716025 0.000000 36 H 9.948444 2.505693 4.735633 4.530749 1.776280 37 H 9.061011 2.487797 4.900107 4.856847 1.774644 38 H 8.573010 4.032778 2.551113 3.470922 3.471070 39 H 10.371392 4.285232 4.506255 4.628192 3.475858 40 H 13.875752 4.519557 6.127140 4.669935 6.483468 41 H 12.857397 5.783722 6.574139 6.173513 5.530225 42 H 11.839575 4.719924 3.649181 2.548088 6.703193 43 H 6.631094 5.175623 4.582825 5.225081 5.926548 44 H 11.093477 6.855920 4.776514 5.183204 7.044357 45 H 4.584413 6.847284 5.922232 7.009731 6.633304 46 H 4.601479 5.550362 4.326368 5.843844 3.811741 47 H 2.671109 8.960851 7.679313 9.041065 8.128103 48 H 2.673002 8.033464 6.550677 8.193976 6.060811 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968041 4.812841 0.000000 39 H 3.090796 4.641432 2.413448 0.000000 40 H 5.004395 6.210148 6.009136 4.953679 0.000000 41 H 4.483350 6.254670 4.749603 2.504938 4.301250 42 H 6.199529 7.012991 4.499667 5.237222 4.204081 43 H 6.850908 5.680137 6.555630 8.257517 9.355004 44 H 7.085536 8.241589 3.658947 4.495531 6.698020 45 H 7.966167 6.713302 7.401870 9.220409 11.195446 46 H 5.504455 4.984621 4.192127 5.839716 9.393583 47 H 9.695164 8.521328 8.735841 10.632249 13.276066 48 H 7.813685 7.251123 6.270381 7.896650 11.817919 41 42 43 44 45 41 H 0.000000 42 H 6.003680 0.000000 43 H 10.426752 7.554464 0.000000 44 H 5.441000 4.163721 9.271378 0.000000 45 H 11.588568 9.308019 2.291554 10.231692 0.000000 46 H 8.329008 7.866866 4.771085 7.348492 4.296628 47 H 13.103845 11.201879 4.726092 11.404316 2.462558 48 H 10.348271 10.060864 6.330372 8.927389 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864661 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3649609185 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3106169987 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. 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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2993. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 367 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2993. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 809 242. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000226 -0.000000786 -0.000000395 2 9 0.000000281 -0.000000315 0.000000485 3 9 -0.000000240 0.000000901 0.000000906 4 8 -0.000000119 0.000000447 0.000000227 5 7 0.000000482 -0.000000114 0.000000523 6 7 0.000000151 -0.000000177 -0.000000381 7 7 -0.000000091 0.000000172 0.000001180 8 7 0.000000181 0.000000226 0.000001355 9 7 -0.000000259 -0.000000154 -0.000001062 10 6 0.000000001 0.000000206 0.000000191 11 6 -0.000000058 -0.000000049 -0.000000354 12 6 0.000000260 -0.000000133 0.000000430 13 6 0.000000024 0.000000338 0.000000317 14 6 -0.000000320 0.000000271 -0.000000596 15 6 0.000000167 -0.000000293 -0.000000644 16 6 0.000000021 0.000000131 0.000000409 17 6 -0.000000452 0.000000754 0.000000362 18 6 0.000000007 -0.000000501 -0.000000803 19 6 -0.000000229 0.000000296 0.000000491 20 6 -0.000000367 0.000000916 0.000000780 21 6 0.000000499 -0.000000176 0.000001429 22 6 0.000000397 -0.000000857 -0.000000905 23 6 -0.000000128 0.000000754 0.000000601 24 6 -0.000000062 -0.000000435 -0.000000780 25 6 0.000000461 0.000000244 0.000001639 26 6 0.000000046 -0.000000755 -0.000001054 27 6 -0.000000177 -0.000000078 -0.000000504 28 6 0.000000108 -0.000000717 -0.000000870 29 6 -0.000000447 0.000000002 -0.000000835 30 6 -0.000000218 -0.000000339 -0.000000859 31 6 0.000000278 -0.000000043 -0.000001229 32 1 -0.000000013 -0.000000209 -0.000000259 33 1 0.000000286 -0.000000356 0.000000397 34 1 0.000000313 -0.000000520 0.000000472 35 1 -0.000000406 0.000000483 -0.000000576 36 1 -0.000000412 0.000000501 -0.000000470 37 1 -0.000000334 0.000000185 -0.000000926 38 1 -0.000000112 0.000000416 0.000000544 39 1 -0.000000411 0.000000901 0.000000506 40 1 0.000000083 0.000000126 0.000000676 41 1 -0.000000491 0.000001251 0.000000832 42 1 0.000000416 -0.000000464 0.000001330 43 1 0.000000432 -0.000001165 -0.000000831 44 1 0.000000102 0.000000516 0.000001764 45 1 0.000000322 -0.000001013 -0.000001107 46 1 -0.000000148 0.000000154 -0.000000484 47 1 0.000000237 -0.000000859 -0.000001249 48 1 -0.000000285 0.000000318 -0.000000671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001764 RMS 0.000000596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000421 RMS 0.000000062 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= 5.41D-11 DEPred=-2.48D-11 R=-2.18D+00 Trust test=-2.18D+00 RLast= 2.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-3.47250723D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664418D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001716 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 -0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04243 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 -0.00000 0.00000 -0.00000 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0.00000 0.00000 3.13304 D120 -0.00560 0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 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 0.000017 0.000004 NO Predicted change in Energy=-5.781164D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664369 2.622773 2 9 0 -3.555859 -0.969148 1.768329 3 9 0 -6.961803 -0.892997 -1.449310 4 8 0 -0.770952 0.251612 -1.224650 5 7 0 -2.109178 1.983784 0.749160 6 7 0 1.548947 -1.080068 0.259550 7 7 0 -1.832931 2.689725 -0.368472 8 7 0 -3.694834 3.487529 0.625667 9 7 0 8.590543 0.979953 -1.725825 10 6 0 -1.492862 -0.226075 -0.115070 11 6 0 -0.877926 -1.596619 0.293744 12 6 0 -1.355141 0.789133 1.047542 13 6 0 -2.971500 -0.419446 -0.464915 14 6 0 -0.803461 -2.546268 -0.903097 15 6 0 0.481910 -1.425973 0.908981 16 6 0 -3.932429 -0.776916 0.480837 17 6 0 -3.422342 -0.231616 -1.772450 18 6 0 2.645813 -0.977197 1.082636 19 6 0 -5.275402 -0.941810 0.182392 20 6 0 -4.759803 -0.387366 -2.124204 21 6 0 -3.227305 2.461603 1.316824 22 6 0 2.399122 -1.256188 2.404363 23 6 0 -5.667098 -0.739852 -1.134747 24 6 0 3.931039 -0.573821 0.499590 25 6 0 -2.812061 3.580258 -0.395591 26 6 0 5.129830 -0.655445 1.223761 27 6 0 3.964135 -0.089762 -0.816956 28 6 0 6.329470 -0.255658 0.656732 29 6 0 5.159000 0.311246 -1.394580 30 6 0 6.349590 0.232025 -0.658467 31 6 0 7.584892 0.644189 -1.247528 32 1 0 -1.542628 -2.019845 1.054485 33 1 0 -0.300465 1.052200 1.158510 34 1 0 -1.726050 0.385122 1.988290 35 1 0 -0.126059 -2.143079 -1.657138 36 1 0 -1.792340 -2.676693 -1.350653 37 1 0 -0.432882 -3.524742 -0.586517 38 1 0 -0.969630 1.204780 -1.298546 39 1 0 -2.689625 0.037812 -2.525139 40 1 0 -5.988800 -1.215322 0.951071 41 1 0 -5.101264 -0.239672 -3.142966 42 1 0 -3.649781 2.040191 2.217970 43 1 0 3.081135 -1.233090 3.242843 44 1 0 -2.880774 4.322631 -1.178450 45 1 0 5.131362 -1.046968 2.236295 46 1 0 3.035158 -0.032154 -1.374396 47 1 0 7.254503 -0.322839 1.220371 48 1 0 5.179397 0.688024 -2.412265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443496 0.000000 3 F 8.753990 4.686091 0.000000 4 O 4.558914 4.266602 6.299781 0.000000 5 N 4.998825 3.442586 6.054512 2.947404 0.000000 6 N 2.562470 5.324262 8.682631 3.059110 4.796747 7 N 5.879772 4.574030 6.348972 2.793786 1.350469 8 N 7.090667 4.602929 5.845308 4.737502 2.188791 9 N 9.348453 12.788401 15.667159 9.403151 11.028021 10 C 3.819702 2.890555 5.668712 1.407305 2.451574 11 C 2.841767 3.120809 6.367644 2.394352 3.813485 12 C 3.595574 2.907619 6.363843 2.406878 1.443882 13 C 4.992522 2.372978 4.137125 2.422794 2.827205 14 C 3.952143 4.147231 6.399752 2.816485 4.995620 15 C 1.750776 4.153402 7.826523 2.989370 4.285524 16 C 5.224043 1.355136 3.593890 3.736508 3.319293 17 C 6.226581 3.619240 3.615195 2.750175 3.604291 18 C 2.538183 6.239470 9.936002 4.302072 5.611466 19 C 6.539891 2.339395 2.347080 4.867658 4.348023 20 C 7.383137 4.115795 2.357955 4.138650 4.572131 21 C 5.877042 3.475896 5.731607 4.168551 1.341924 22 C 1.713894 5.995726 10.129640 5.049016 5.793261 23 C 7.492607 3.596909 1.341143 4.996332 4.860668 24 C 3.977812 7.603921 11.070415 5.075732 6.564133 25 C 7.021206 5.092434 6.191987 3.991661 2.086440 26 C 4.708228 8.708396 12.385852 6.452650 7.719715 27 C 4.964740 8.000459 10.973659 4.764850 6.605864 28 C 6.082119 9.973187 13.472177 7.362942 8.731232 29 C 6.284175 9.359069 12.180602 5.932685 7.760116 30 C 6.762410 10.268889 13.382238 7.143043 8.752190 31 C 8.187734 11.653952 14.629081 8.365092 9.987806 32 H 2.799490 2.380470 6.075050 3.308997 4.055027 33 H 3.259609 3.880119 7.413363 2.557684 2.075297 34 H 3.275444 2.287057 6.392479 3.354552 2.058628 35 H 4.394589 4.987531 6.952215 2.517435 5.172429 36 H 4.824001 3.969101 5.469429 3.103882 5.121489 37 H 3.893227 4.672189 7.092059 3.844783 5.910825 38 H 5.153855 4.562923 6.350554 0.976454 2.469517 39 H 6.420445 4.494241 4.502812 2.327722 3.852890 40 H 6.956529 2.578316 2.610068 5.840513 5.032546 41 H 8.336566 5.200119 2.599406 4.761607 5.389340 42 H 5.765096 3.044194 5.746479 4.830974 2.129330 43 H 2.451459 6.803937 11.090202 6.082878 6.595914 44 H 7.966696 6.094438 6.628042 4.585486 3.127499 45 H 4.442547 8.700165 12.643260 6.964320 7.988895 46 H 4.885520 7.361806 10.034236 3.819610 5.919264 47 H 6.788877 10.843519 14.476037 8.409283 9.655105 48 H 7.107346 9.824881 12.281517 6.083382 8.049653 6 7 8 9 10 6 N 0.000000 7 N 5.103220 0.000000 8 N 6.963780 2.256432 0.000000 9 N 7.600623 10.649627 12.757271 0.000000 10 C 3.181548 2.946481 4.380437 10.282223 0.000000 11 C 2.481473 4.441094 5.821830 10.018447 1.556813 12 C 3.542396 2.417774 3.596316 10.326888 1.549607 13 C 4.625550 3.312489 4.120319 11.714481 1.531716 14 C 3.005880 5.362953 6.863225 10.067693 2.545497 15 C 1.296140 4.891764 6.455073 8.858929 2.527481 16 C 5.494211 4.140872 4.273514 12.836697 2.570995 17 C 5.437151 3.609933 4.433651 12.073917 2.543586 18 C 1.375197 5.967511 7.768295 6.859862 4.373479 19 C 6.826186 5.034094 4.723741 14.127947 3.861135 20 C 6.779561 4.595396 4.869370 13.426094 3.838689 21 C 6.039358 2.199213 1.322425 12.292865 3.504600 22 C 2.313879 6.416316 7.924828 7.771260 4.749338 23 C 7.357385 5.200962 4.985943 14.373150 4.327580 24 C 2.447093 6.680391 8.640856 5.392372 5.469683 25 C 6.416093 1.323813 1.353091 11.770748 4.038212 26 C 3.732657 7.887041 9.767121 4.832300 6.770294 27 C 2.823598 6.444584 8.575429 4.834665 5.503639 28 C 4.867320 8.737913 10.700425 3.509382 7.860371 29 C 4.207657 7.456350 9.620839 3.511749 6.795081 30 C 5.060683 8.548570 10.636624 2.592397 7.874592 31 C 6.455771 9.677415 11.782431 1.163117 9.189420 32 H 3.327603 4.928401 5.928494 10.927492 2.141949 33 H 2.962266 2.713230 4.211471 9.347440 2.162824 34 H 3.982579 3.298021 3.918900 10.980919 2.202739 35 H 2.758501 5.284891 7.046354 9.259439 2.814432 36 H 4.038089 5.455711 6.747071 11.014358 2.760776 37 H 3.258820 6.373954 7.828261 10.149508 3.496716 38 H 3.740512 1.953302 4.042311 9.572358 1.929180 39 H 5.193231 3.523887 4.778972 11.347631 2.703759 40 H 7.570609 5.853361 5.242612 14.984734 4.725328 41 H 7.517227 5.192417 5.483856 13.818877 4.710510 42 H 6.371672 3.226844 2.152265 12.903611 3.902735 43 H 3.357239 7.251078 8.663003 7.742016 5.762909 44 H 7.132982 2.102480 2.148238 11.960947 4.873172 45 H 4.091737 8.321603 10.052737 5.636731 7.076944 46 H 2.444735 5.667345 7.853739 5.657753 4.703879 47 H 5.835232 9.704711 11.608641 3.487456 8.849246 48 H 4.841995 7.573417 9.788679 3.491753 7.115598 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529643 3.903106 3.068513 0.000000 15 C 1.502261 2.881085 3.850549 2.488145 0.000000 16 C 3.168108 3.068563 1.394853 3.851794 4.482295 17 C 3.550556 3.642472 1.395775 3.601656 4.884643 18 C 3.663710 4.373647 5.853222 4.278155 2.216762 19 C 4.447356 4.371852 2.449456 4.873482 5.823142 20 C 4.730511 4.799567 2.439733 4.669539 6.144466 21 C 4.799525 2.524810 3.397126 5.990145 5.388678 22 C 3.912754 4.485397 6.146256 4.781227 2.437354 23 C 5.070583 5.068841 2.795994 5.193435 6.515971 24 C 4.920836 5.486491 6.971308 5.317289 3.576346 25 C 5.569212 3.463471 4.003481 6.467331 6.133067 26 C 6.151737 6.646255 8.278820 6.580477 4.721860 27 C 5.191322 5.704692 6.952385 5.363937 4.109770 28 C 7.340061 7.765151 9.369790 7.652364 5.968855 29 C 6.552469 6.973260 8.216034 6.630074 5.495407 30 C 7.515825 7.910987 9.345833 7.677558 6.295675 31 C 8.889096 9.231064 10.638666 8.981209 7.706391 32 H 1.095297 2.815236 2.628979 2.157688 2.114854 33 H 2.845615 1.092639 3.454805 4.177583 2.610693 34 H 2.741915 1.088946 2.866476 4.219518 3.052878 35 H 2.160986 4.174182 3.533956 1.090877 2.732916 36 H 2.169506 4.237267 2.696316 1.093251 3.441287 37 H 2.165775 4.704277 4.012759 1.093144 2.734627 38 H 3.223606 2.413610 2.709342 3.775494 3.728406 39 H 3.728234 3.887079 2.129099 3.586936 4.898416 40 H 5.167059 5.049549 3.426738 5.665429 6.474274 41 H 5.611495 5.714214 3.426394 5.367356 6.999816 42 H 4.961070 2.863638 3.702398 6.235239 5.549650 43 H 4.950101 5.346894 7.144500 5.831239 3.498584 44 H 6.419991 4.446146 4.796317 7.181422 6.979360 45 H 6.339334 6.845372 8.564268 6.879375 4.850032 46 H 4.532380 5.080848 6.087454 4.612796 3.698056 47 H 8.283571 8.682875 10.364394 8.624589 6.868907 48 H 7.016640 7.394638 8.453152 6.966551 6.129115 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608748 6.747586 0.000000 19 C 1.385581 2.785608 7.972286 0.000000 20 C 2.760894 1.391686 8.091654 2.427681 0.000000 21 C 3.418198 4.103058 6.809824 4.130963 4.722907 22 C 6.634620 7.237745 1.373191 7.995892 8.515454 23 C 2.370772 2.388284 8.606835 1.388909 1.387969 24 C 7.866112 7.703991 1.467808 9.219250 9.080186 25 C 4.583483 4.098606 7.262503 5.181816 4.745929 26 C 9.093472 9.071745 2.508741 10.461133 10.444404 27 C 8.031947 7.449371 2.476685 9.332402 8.826356 28 C 10.276635 10.049843 3.777743 11.634812 11.433412 29 C 9.346409 8.606794 3.756700 10.627028 9.970108 30 C 10.394031 9.846145 4.267508 11.714323 11.222773 31 C 11.732667 11.054491 5.696759 13.036381 12.418702 32 H 2.754105 3.837010 4.316358 3.981998 4.808250 33 H 4.122629 4.470439 3.578375 5.447833 5.721386 34 H 2.913907 4.171443 4.667902 4.197608 5.168462 35 H 4.574471 3.812147 4.068036 5.598450 4.977174 36 H 3.397571 2.968707 5.339137 4.182316 3.826910 37 H 4.575655 4.603041 4.330637 5.541909 5.561461 38 H 3.983905 2.881599 4.847936 5.033954 4.193095 39 H 3.353242 1.084438 6.520214 3.869964 2.151083 40 H 2.154526 3.869361 8.638898 1.083796 3.413687 41 H 3.845355 2.167293 8.855330 3.403135 1.084567 42 H 3.321688 4.597422 7.073056 3.959615 5.097024 43 H 7.551613 8.273532 2.218441 8.904095 9.539432 44 H 5.464850 4.624641 7.983975 5.941420 5.158417 45 H 9.236172 9.481597 2.741122 10.608030 10.829781 46 H 7.248712 6.472830 2.661147 8.503909 7.838992 47 H 11.220541 11.088747 4.656949 12.588051 12.471322 48 H 9.671683 8.674388 4.626699 10.894559 10.001357 21 22 23 24 25 21 C 0.000000 22 C 6.830913 0.000000 23 C 4.712971 8.823593 0.000000 24 C 7.818155 2.537824 9.737702 0.000000 25 C 2.087147 7.641164 5.230768 7.970391 0.000000 26 C 8.919997 3.035042 11.051847 1.402920 9.145333 27 C 7.923338 3.766525 9.658378 1.403105 7.717735 28 C 9.957468 4.416210 12.139254 2.424540 9.969415 29 C 9.072257 4.950328 10.880106 2.424689 8.673075 30 C 10.029442 5.215545 12.065330 2.799978 9.757849 31 C 11.259773 6.621175 13.324546 4.229257 10.837110 32 H 4.794823 4.235886 4.841732 5.688578 5.922444 33 H 3.252364 3.764116 6.105017 4.580801 3.887728 34 H 2.648849 4.459154 5.152745 5.927770 4.131731 35 H 6.298036 4.864041 5.739778 4.855315 6.446914 36 H 5.964616 5.803992 4.337248 6.372012 6.411039 37 H 6.875160 4.702334 5.954258 5.378788 7.495197 38 H 3.676528 5.578207 5.086711 5.514823 3.138913 39 H 4.574335 7.202067 3.376877 7.304538 4.135081 40 H 4.612961 8.512987 2.163377 9.950807 5.907856 41 H 5.540608 9.384133 2.145529 9.744864 5.232628 42 H 1.080805 6.891305 4.799887 8.200897 3.147108 43 H 7.560206 1.081076 9.794803 2.946593 8.434233 44 H 3.132076 8.475675 5.778775 8.555224 1.081067 45 H 9.111685 2.745389 11.316580 2.163513 9.562219 46 H 7.258094 4.022663 8.734273 2.146586 6.942446 47 H 10.845769 5.084064 13.141090 3.409975 10.917015 48 H 9.366126 5.891502 11.014415 3.410214 8.734724 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718017 3.719403 2.451941 2.453045 1.429281 32 H 6.812630 6.127965 8.077159 7.506245 8.384046 33 H 5.692838 4.836668 6.776305 6.072317 6.942429 34 H 6.976416 6.361850 8.189936 7.671583 8.499690 35 H 6.175516 4.653139 7.112679 5.833052 6.969397 36 H 7.656989 6.333565 8.709466 7.566428 8.673569 37 H 6.515653 5.584438 7.613277 6.829122 7.753735 38 H 6.857542 5.123457 7.696289 6.194169 7.411271 39 H 8.699353 6.870713 9.568412 7.934346 9.231988 40 H 11.136056 10.171220 12.359101 11.493734 12.526823 41 H 11.131777 9.360249 12.045732 10.422734 11.726777 42 H 9.237775 8.468719 10.358274 9.676487 10.560814 43 H 2.933857 4.309160 4.265563 5.311139 5.296186 44 H 9.732504 8.151851 10.447833 8.987541 10.109553 45 H 1.085595 3.406025 2.134632 3.876695 3.391099 46 H 3.395079 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254353 3.315306 0.000000 34 H 9.860593 2.586407 1.779276 0.000000 35 H 8.209471 3.061822 4.262405 4.716027 0.000000 36 H 9.948436 2.505693 4.735635 4.530745 1.776280 37 H 9.060995 2.487798 4.900107 4.856846 1.774644 38 H 8.573023 4.032777 2.551115 3.470922 3.471075 39 H 10.371388 4.285238 4.506256 4.628190 3.475857 40 H 13.875761 4.519557 6.127140 4.669933 6.483457 41 H 12.857390 5.783728 6.574139 6.173510 5.530218 42 H 11.839611 4.719924 3.649179 2.548087 6.703195 43 H 6.631096 5.175624 4.582817 5.225088 5.926550 44 H 11.093507 6.855920 4.776515 5.183204 7.044360 45 H 4.584413 6.847285 5.922235 7.009743 6.633306 46 H 4.601480 5.550361 4.326409 5.843876 3.811724 47 H 2.671110 8.960851 7.679329 9.041086 8.128101 48 H 2.673002 8.033463 6.550721 8.194012 6.060794 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968048 4.812844 0.000000 39 H 3.090806 4.641437 2.413447 0.000000 40 H 5.004379 6.210138 6.009138 4.953679 0.000000 41 H 4.483351 6.254671 4.749603 2.504937 4.301250 42 H 6.199529 7.012993 4.499668 5.237223 4.204094 43 H 6.850909 5.680140 6.555618 8.257511 9.355013 44 H 7.085541 8.241591 3.658946 4.495529 6.698030 45 H 7.966169 6.713303 7.401863 9.220404 11.195452 46 H 5.504443 4.984599 4.192146 5.839713 9.393588 47 H 9.695162 8.521321 8.735842 10.632244 13.276073 48 H 7.813672 7.251099 6.270402 7.896647 11.817926 41 42 43 44 45 41 H 0.000000 42 H 6.003684 0.000000 43 H 10.426750 7.554467 0.000000 44 H 5.441003 4.163721 9.271367 0.000000 45 H 11.588564 9.308027 2.291552 10.231687 0.000000 46 H 8.329002 7.866901 4.771086 7.348524 4.296628 47 H 13.103840 11.201898 4.726092 11.404323 2.462558 48 H 10.348263 10.060906 6.330374 8.927431 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864660 0.0631278 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3643851299 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3100412280 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1513 831. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2451 917. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000417 -0.000000982 -0.000000779 2 9 0.000000147 -0.000000216 0.000000153 3 9 -0.000000439 0.000000886 0.000000830 4 8 -0.000000329 0.000000263 0.000000133 5 7 -0.000000075 -0.000000069 0.000001297 6 7 -0.000000280 -0.000000388 -0.000000587 7 7 0.000000415 0.000000212 0.000000974 8 7 0.000000590 -0.000000143 0.000001788 9 7 -0.000000251 -0.000000133 -0.000001059 10 6 -0.000000092 0.000000006 0.000000316 11 6 0.000000014 0.000000006 -0.000000302 12 6 0.000000258 -0.000000279 0.000000450 13 6 -0.000000195 0.000000346 0.000000380 14 6 -0.000000352 0.000000319 -0.000000543 15 6 -0.000000056 -0.000000175 -0.000000411 16 6 0.000000112 0.000000124 0.000000457 17 6 -0.000000086 0.000000745 0.000000671 18 6 0.000000220 -0.000000585 -0.000000576 19 6 0.000000084 0.000000328 0.000000647 20 6 -0.000000419 0.000000949 0.000000552 21 6 0.000000434 -0.000000144 0.000001135 22 6 0.000000238 -0.000000802 -0.000000509 23 6 -0.000000150 0.000000706 0.000000926 24 6 0.000000202 -0.000000434 -0.000000791 25 6 -0.000000110 0.000000427 0.000001475 26 6 0.000000364 -0.000000709 -0.000001023 27 6 -0.000000058 0.000000033 -0.000000798 28 6 0.000000002 -0.000000593 -0.000001293 29 6 0.000000090 0.000000020 -0.000000593 30 6 -0.000000000 -0.000000232 -0.000000984 31 6 -0.000000443 -0.000000297 -0.000000909 32 1 0.000000110 -0.000000225 -0.000000358 33 1 0.000000256 -0.000000243 0.000000371 34 1 0.000000345 -0.000000422 0.000000303 35 1 -0.000000395 0.000000479 -0.000000591 36 1 -0.000000379 0.000000503 -0.000000454 37 1 -0.000000330 0.000000201 -0.000000961 38 1 -0.000000075 0.000000501 0.000000497 39 1 -0.000000341 0.000000915 0.000000423 40 1 0.000000118 0.000000149 0.000000620 41 1 -0.000000540 0.000001267 0.000000693 42 1 0.000000587 -0.000000282 0.000001025 43 1 0.000000489 -0.000001116 -0.000000844 44 1 0.000000134 0.000000543 0.000001705 45 1 0.000000280 -0.000001053 -0.000001090 46 1 -0.000000278 0.000000175 -0.000000529 47 1 0.000000141 -0.000000895 -0.000001239 48 1 -0.000000374 0.000000316 -0.000000594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001788 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000397 RMS 0.000000075 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= -5.91D-11 DEPred=-5.78D-12 R= 1.02D+01 Trust test= 1.02D+01 RLast= 4.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-5.65400769D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664422D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 -0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59495 0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A4 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 -0.00000 0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 -0.00000 0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 -0.00000 0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 0.00000 0.00000 -0.00000 -0.00000 1.91038 A20 1.88471 -0.00000 0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 0.00000 0.00000 0.00000 0.00000 1.91835 A22 1.90272 -0.00000 0.00000 -0.00000 -0.00000 1.90272 A23 1.88349 -0.00000 0.00000 -0.00000 -0.00000 1.88349 A24 1.89623 0.00000 0.00000 0.00000 0.00000 1.89623 A25 1.95500 -0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90749 0.00000 0.00000 0.00000 0.00000 1.90749 A27 2.14424 0.00000 0.00000 0.00000 0.00000 2.14424 A28 2.10457 -0.00000 0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 0.00000 0.00000 0.00000 0.00000 2.03435 A30 1.91942 -0.00000 0.00000 -0.00000 -0.00000 1.91942 A31 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A32 1.92369 0.00000 0.00000 0.00000 0.00000 1.92369 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89485 -0.00000 0.00000 0.00000 0.00000 1.89485 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A38 2.17768 0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04553 -0.00000 0.00000 -0.00000 -0.00000 2.04553 A41 2.15577 0.00000 0.00000 -0.00000 -0.00000 2.15577 A42 2.13192 -0.00000 0.00000 -0.00000 -0.00000 2.13191 A43 2.05488 0.00000 0.00000 -0.00000 -0.00000 2.05488 A44 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637 A45 2.00160 -0.00000 0.00000 0.00000 0.00000 2.00160 A46 2.07282 0.00000 0.00000 0.00000 0.00000 2.07282 A47 2.20865 -0.00000 0.00000 -0.00000 -0.00000 2.20865 A48 2.04913 0.00000 0.00000 -0.00000 -0.00000 2.04913 A49 2.11211 -0.00000 0.00000 -0.00000 -0.00000 2.11211 A50 2.12194 0.00000 0.00000 0.00000 0.00000 2.12194 A51 2.06741 -0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12321 0.00000 0.00000 0.00000 0.00000 2.12322 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 1.92807 0.00000 0.00000 0.00000 0.00000 1.92807 A55 2.14072 -0.00000 0.00000 0.00000 0.00000 2.14073 A56 2.21437 -0.00000 0.00000 -0.00000 -0.00000 2.21437 A57 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A58 2.11025 0.00000 0.00000 0.00000 0.00000 2.11025 A59 2.25088 -0.00000 0.00000 -0.00000 -0.00000 2.25088 A60 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08615 -0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 -0.00000 0.00000 0.00000 0.00000 2.12777 A63 2.12607 -0.00000 0.00000 -0.00000 -0.00000 2.12607 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.07631 -0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 -0.00000 0.00000 -0.00000 -0.00000 2.00532 A67 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A68 2.15574 0.00000 0.00000 0.00000 0.00000 2.15574 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 -0.00000 0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 0.00000 0.00000 -0.00000 -0.00000 2.10427 A75 2.09013 0.00000 0.00000 0.00000 0.00000 2.09013 A76 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A77 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A78 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10278 -0.00000 0.00000 -0.00000 -0.00000 2.10278 A80 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A81 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A82 2.09328 -0.00000 0.00000 0.00000 0.00000 2.09328 A83 2.09586 -0.00000 0.00000 -0.00000 -0.00000 2.09586 A84 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D1 0.00526 0.00000 0.00000 0.00001 0.00001 0.00526 D2 -3.12107 0.00000 0.00000 0.00000 0.00000 -3.12107 D3 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D4 3.12494 -0.00000 0.00000 -0.00001 -0.00001 3.12494 D5 -2.84355 -0.00000 0.00000 0.00000 0.00000 -2.84355 D6 -0.75946 0.00000 0.00000 0.00000 0.00000 -0.75946 D7 1.35325 -0.00000 0.00000 0.00000 0.00000 1.35325 D8 3.00371 -0.00000 0.00000 0.00000 0.00000 3.00371 D9 0.01494 -0.00000 0.00000 -0.00000 -0.00000 0.01494 D10 -1.01660 -0.00000 0.00000 -0.00000 -0.00000 -1.01660 D11 1.06004 0.00000 0.00000 0.00000 0.00000 1.06004 D12 3.12999 0.00000 0.00000 0.00000 0.00000 3.12999 D13 1.93670 -0.00000 0.00000 0.00000 0.00000 1.93670 D14 -2.26985 0.00000 0.00000 0.00000 0.00000 -2.26985 D15 -0.19990 0.00000 0.00000 0.00000 0.00000 -0.19989 D16 -0.02238 -0.00000 0.00000 0.00000 0.00000 -0.02238 D17 3.12538 0.00000 0.00000 0.00000 0.00000 3.12538 D18 -2.99073 -0.00000 0.00000 -0.00000 -0.00000 -2.99073 D19 0.15703 0.00000 0.00000 -0.00000 -0.00000 0.15703 D20 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D21 3.12163 -0.00000 0.00000 -0.00000 -0.00000 3.12162 D22 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D23 -3.12624 0.00000 0.00000 0.00001 0.00001 -3.12623 D24 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D25 3.13091 0.00000 0.00000 0.00000 0.00000 3.13091 D26 0.01887 0.00000 0.00000 0.00000 0.00000 0.01887 D27 -3.12921 0.00000 0.00000 0.00000 0.00000 -3.12921 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13961 -0.00000 0.00000 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1.21255 D48 -3.04563 0.00000 0.00000 0.00000 0.00000 -3.04563 D49 0.08833 -0.00000 0.00000 -0.00000 -0.00000 0.08833 D50 1.16823 0.00000 0.00000 0.00000 0.00000 1.16823 D51 -1.98101 0.00000 0.00000 0.00000 0.00000 -1.98101 D52 -0.94312 0.00000 0.00000 0.00000 0.00000 -0.94312 D53 2.19083 -0.00000 0.00000 -0.00000 -0.00000 2.19083 D54 1.11654 0.00000 0.00000 0.00000 0.00000 1.11654 D55 -0.98094 0.00000 0.00000 0.00000 0.00000 -0.98093 D56 -3.07539 0.00000 0.00000 0.00000 0.00000 -3.07539 D57 -1.04883 -0.00000 0.00000 -0.00000 -0.00000 -1.04883 D58 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D59 1.04243 -0.00000 0.00000 -0.00000 -0.00000 1.04243 D60 -3.12007 0.00000 0.00000 0.00000 0.00000 -3.12007 D61 1.06564 0.00000 0.00000 0.00000 0.00000 1.06564 D62 -1.02882 0.00000 0.00000 0.00000 0.00000 -1.02881 D63 1.88619 0.00000 0.00000 0.00001 0.00001 1.88620 D64 -1.23838 0.00000 0.00000 0.00001 0.00001 -1.23837 D65 -2.23459 0.00000 0.00000 0.00001 0.00001 -2.23458 D66 0.92403 -0.00000 0.00000 0.00001 0.00001 0.92404 D67 -0.14772 0.00000 0.00000 0.00001 0.00001 -0.14771 D68 3.01089 -0.00000 0.00000 0.00001 0.00001 3.01090 D69 -0.00382 0.00000 0.00000 -0.00000 -0.00000 -0.00383 D70 3.12942 -0.00000 0.00000 -0.00000 -0.00000 3.12942 D71 -3.13806 0.00000 0.00000 0.00000 0.00000 -3.13806 D72 -0.00482 -0.00000 0.00000 -0.00000 -0.00000 -0.00482 D73 -3.13185 0.00000 0.00000 0.00000 0.00000 -3.13185 D74 0.01679 0.00000 0.00000 0.00000 0.00000 0.01679 D75 0.00257 -0.00000 0.00000 0.00000 0.00000 0.00257 D76 -3.13198 -0.00000 0.00000 -0.00000 -0.00000 -3.13198 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D79 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D80 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 D81 0.00111 0.00000 0.00000 0.00000 0.00000 0.00112 D82 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D83 3.13550 0.00000 0.00000 0.00000 0.00000 3.13550 D84 -0.00688 -0.00000 0.00000 0.00000 0.00000 -0.00688 D85 0.00364 0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.12485 0.00000 0.00000 0.00000 0.00000 -3.12485 D87 3.12882 -0.00000 0.00000 -0.00000 -0.00000 3.12882 D88 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D89 -2.95863 0.00000 0.00000 0.00002 0.00002 -2.95861 D90 0.18577 0.00000 0.00000 0.00002 0.00002 0.18579 D91 0.19997 0.00000 0.00000 0.00003 0.00003 0.20000 D92 -2.93881 0.00000 0.00000 0.00003 0.00003 -2.93879 D93 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D94 0.00085 -0.00000 0.00000 0.00000 0.00000 0.00085 D95 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D96 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D98 -0.00291 -0.00000 0.00000 -0.00000 -0.00000 -0.00291 D99 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D100 3.13945 -0.00000 0.00000 0.00000 0.00000 3.13945 D101 -3.12983 0.00000 0.00000 0.00000 0.00000 -3.12983 D102 0.02595 0.00000 0.00000 0.00000 0.00000 0.02596 D103 0.00896 0.00000 0.00000 0.00000 0.00000 0.00896 D104 -3.11844 0.00000 0.00000 0.00000 0.00000 -3.11844 D105 3.13140 -0.00000 0.00000 -0.00000 -0.00000 3.13140 D106 -0.00692 -0.00000 0.00000 -0.00000 -0.00000 -0.00692 D107 -0.00746 -0.00000 0.00000 -0.00000 -0.00000 -0.00746 D108 3.13740 0.00000 0.00000 -0.00000 -0.00000 3.13740 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13922 -0.00000 0.00000 -0.00000 -0.00000 -3.13922 D111 3.12324 0.00000 0.00000 -0.00000 -0.00000 3.12324 D112 -0.01164 -0.00000 0.00000 -0.00000 -0.00000 -0.01164 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13818 D115 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00008 D117 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D118 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D119 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D120 -0.00560 -0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.081989D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664396 2.622769 2 9 0 -3.555854 -0.969132 1.768338 3 9 0 -6.961813 -0.892981 -1.449284 4 8 0 -0.770956 0.251589 -1.224666 5 7 0 -2.109161 1.983783 0.749140 6 7 0 1.548944 -1.080079 0.259549 7 7 0 -1.832916 2.689715 -0.368497 8 7 0 -3.694806 3.487539 0.625649 9 7 0 8.590529 0.980004 -1.725803 10 6 0 -1.492861 -0.226086 -0.115077 11 6 0 -0.877929 -1.596631 0.293742 12 6 0 -1.355129 0.789129 1.047527 13 6 0 -2.971502 -0.419451 -0.464913 14 6 0 -0.803468 -2.546284 -0.903096 15 6 0 0.481907 -1.425988 0.908979 16 6 0 -3.932428 -0.776908 0.480846 17 6 0 -3.422348 -0.231628 -1.772447 18 6 0 2.645810 -0.977210 1.082636 19 6 0 -5.275403 -0.941794 0.182409 20 6 0 -4.759812 -0.387371 -2.124194 21 6 0 -3.227280 2.461613 1.316808 22 6 0 2.399119 -1.256206 2.404362 23 6 0 -5.667105 -0.739842 -1.134729 24 6 0 3.931034 -0.573824 0.499593 25 6 0 -2.812040 3.580255 -0.395617 26 6 0 5.129829 -0.655472 1.223755 27 6 0 3.964125 -0.089729 -0.816941 28 6 0 6.329467 -0.255671 0.656730 29 6 0 5.158987 0.311292 -1.394560 30 6 0 6.349581 0.232049 -0.658454 31 6 0 7.584880 0.644227 -1.247510 32 1 0 -1.542632 -2.019853 1.054485 33 1 0 -0.300451 1.052193 1.158488 34 1 0 -1.726037 0.385127 1.988278 35 1 0 -0.126064 -2.143098 -1.657138 36 1 0 -1.792347 -2.676707 -1.350651 37 1 0 -0.432891 -3.524758 -0.586513 38 1 0 -0.969627 1.204758 -1.298566 39 1 0 -2.689633 0.037790 -2.525142 40 1 0 -5.988799 -1.215296 0.951094 41 1 0 -5.101278 -0.239682 -3.142955 42 1 0 -3.649755 2.040211 2.217960 43 1 0 3.081133 -1.233105 3.242842 44 1 0 -2.880753 4.322623 -1.178480 45 1 0 5.131365 -1.047025 2.236277 46 1 0 3.035145 -0.032104 -1.374376 47 1 0 7.254502 -0.322870 1.220364 48 1 0 5.179380 0.688099 -2.412234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443494 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558927 4.266601 6.299778 0.000000 5 N 4.998839 3.442584 6.054509 2.947405 0.000000 6 N 2.562469 5.324257 8.682633 3.059113 4.796736 7 N 5.879788 4.574029 6.348969 2.793787 1.350469 8 N 7.090680 4.602930 5.845309 4.737503 2.188791 9 N 9.348452 12.788384 15.667160 9.403145 11.027977 10 C 3.819709 2.890555 5.668712 1.407305 2.451575 11 C 2.841767 3.120812 6.367646 2.394352 3.813487 12 C 3.595588 2.907618 6.363841 2.406879 1.443882 13 C 4.992525 2.372978 4.137125 2.422792 2.827205 14 C 3.952138 4.147239 6.399762 2.816479 4.995620 15 C 1.750776 4.153400 7.826524 2.989376 4.285524 16 C 5.224042 1.355136 3.593891 3.736507 3.319291 17 C 6.226583 3.619240 3.615195 2.750172 3.604291 18 C 2.538183 6.239462 9.936002 4.302078 5.611457 19 C 6.539889 2.339395 2.347080 4.867656 4.348020 20 C 7.383138 4.115795 2.357955 4.138646 4.572130 21 C 5.877054 3.475896 5.731606 4.168552 1.341924 22 C 1.713894 5.995719 10.129639 5.049026 5.793261 23 C 7.492606 3.596909 1.341144 4.996329 4.860665 24 C 3.977812 7.603911 11.070416 5.075735 6.564113 25 C 7.021221 5.092434 6.191985 3.991662 2.086440 26 C 4.708228 8.708389 12.385853 6.452657 7.719708 27 C 4.964739 8.000443 10.973659 4.764843 6.605820 28 C 6.082118 9.973177 13.472178 7.362945 8.731215 29 C 6.284174 9.359053 12.180603 5.932677 7.760068 30 C 6.762409 10.268875 13.382239 7.143040 8.752154 31 C 8.187733 11.653936 14.629081 8.365087 9.987765 32 H 2.799489 2.380475 6.075049 3.308996 4.055032 33 H 3.259629 3.880118 7.413361 2.557688 2.075296 34 H 3.275454 2.287055 6.392476 3.354552 2.058627 35 H 4.394585 4.987538 6.952227 2.517428 5.172426 36 H 4.823997 3.969114 5.469441 3.103873 5.121490 37 H 3.893219 4.672199 7.092069 3.844778 5.910826 38 H 5.153869 4.562924 6.350553 0.976455 2.469518 39 H 6.420449 4.494241 4.502813 2.327718 3.852890 40 H 6.956524 2.578315 2.610069 5.840511 5.032542 41 H 8.336568 5.200119 2.599406 4.761604 5.389338 42 H 5.765106 3.044195 5.746479 4.830976 2.129330 43 H 2.451460 6.803928 11.090199 6.082889 6.595913 44 H 7.966713 6.094438 6.628040 4.585488 3.127499 45 H 4.442547 8.700161 12.643261 6.964331 7.988903 46 H 4.885520 7.361789 10.034236 3.819594 5.919206 47 H 6.788877 10.843511 14.476038 8.409289 9.655096 48 H 7.107344 9.824862 12.281517 6.083368 8.049591 6 7 8 9 10 6 N 0.000000 7 N 5.103212 0.000000 8 N 6.963769 2.256432 0.000000 9 N 7.600624 10.649582 12.757214 0.000000 10 C 3.181545 2.946482 4.380439 10.282211 0.000000 11 C 2.481472 4.441095 5.821833 10.018448 1.556813 12 C 3.542384 2.417774 3.596316 10.326854 1.549607 13 C 4.625549 3.312490 4.120323 11.714473 1.531715 14 C 3.005884 5.362951 6.863229 10.067707 2.545496 15 C 1.296140 4.891765 6.455072 8.858929 2.527482 16 C 5.494208 4.140871 4.273516 12.836686 2.570995 17 C 5.437153 3.609934 4.433656 12.073916 2.543585 18 C 1.375197 5.967505 7.768284 6.859862 4.373477 19 C 6.826184 5.034092 4.723742 14.127940 3.861135 20 C 6.779564 4.595395 4.869373 13.426096 3.838689 21 C 6.039346 2.199213 1.322424 12.292814 3.504602 22 C 2.313879 6.416320 7.924826 7.771258 4.749340 23 C 7.357387 5.200960 4.985945 14.373148 4.327579 24 C 2.447094 6.680373 8.640833 5.392371 5.469678 25 C 6.416084 1.323813 1.353091 11.770696 4.038214 26 C 3.732656 7.887037 9.767110 4.832300 6.770293 27 C 2.823601 6.444540 8.575380 4.834664 5.503626 28 C 4.867319 8.737899 10.700403 3.509382 7.860367 29 C 4.207660 7.456300 9.620782 3.511748 6.795068 30 C 5.060684 8.548535 10.636580 2.592396 7.874582 31 C 6.455772 9.677374 11.782380 1.163116 9.189409 32 H 3.327603 4.928405 5.928500 10.927493 2.141950 33 H 2.962252 2.713229 4.211469 9.347400 2.162825 34 H 3.982566 3.298021 3.918900 10.980884 2.202738 35 H 2.758505 5.284886 7.046354 9.259454 2.814431 36 H 4.038092 5.455709 6.747076 11.014372 2.760774 37 H 3.258826 6.373953 7.828265 10.149531 3.496716 38 H 3.740509 1.953303 4.042313 9.572337 1.929180 39 H 5.193234 3.523888 4.778977 11.347633 2.703758 40 H 7.570607 5.853358 5.242611 14.984723 4.725327 41 H 7.517231 5.192415 5.483860 13.818884 4.710510 42 H 6.371660 3.226844 2.152264 12.903560 3.902737 43 H 3.357239 7.251081 8.662998 7.742011 5.762910 44 H 7.132975 2.102480 2.148238 11.960894 4.873174 45 H 4.091733 8.321615 10.052745 5.636731 7.076947 46 H 2.444741 5.667284 7.853676 5.657752 4.703860 47 H 5.835231 9.704705 11.608628 3.487455 8.849245 48 H 4.841999 7.573350 9.788605 3.491752 7.115580 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529642 3.903106 3.068516 0.000000 15 C 1.502261 2.881083 3.850549 2.488145 0.000000 16 C 3.168110 3.068562 1.394853 3.851802 4.482294 17 C 3.550555 3.642471 1.395775 3.601658 4.884644 18 C 3.663710 4.373637 5.853221 4.278158 2.216762 19 C 4.447358 4.371851 2.449455 4.873491 5.823141 20 C 4.730512 4.799566 2.439733 4.669545 6.144468 21 C 4.799527 2.524810 3.397129 5.990148 5.388677 22 C 3.912754 4.485396 6.146256 4.781228 2.437355 23 C 5.070584 5.068839 2.795994 5.193443 6.515971 24 C 4.920836 5.486473 6.971305 5.317296 3.576347 25 C 5.569214 3.463472 4.003483 6.467331 6.133068 26 C 6.151735 6.646247 8.278820 6.580476 4.721859 27 C 5.191325 5.704655 6.952378 5.363955 4.109772 28 C 7.340060 7.765136 9.369787 7.652367 5.968854 29 C 6.552472 6.973222 8.216026 6.630094 5.495408 30 C 7.515826 7.910958 9.345827 7.677570 6.295675 31 C 8.889097 9.231032 10.638659 8.981223 7.706391 32 H 1.095297 2.815242 2.628978 2.157687 2.114854 33 H 2.845617 1.092639 3.454805 4.177582 2.610693 34 H 2.741916 1.088946 2.866474 4.219519 3.052874 35 H 2.160986 4.174179 3.533960 1.090877 2.732916 36 H 2.169506 4.237268 2.696320 1.093251 3.441287 37 H 2.165775 4.704278 4.012762 1.093144 2.734628 38 H 3.223606 2.413610 2.709342 3.775489 3.728409 39 H 3.728232 3.887078 2.129099 3.586933 4.898418 40 H 5.167062 5.049546 3.426737 5.665440 6.474272 41 H 5.611496 5.714213 3.426394 5.367360 6.999818 42 H 4.961074 2.863639 3.702401 6.235245 5.549648 43 H 4.950102 5.346893 7.144499 5.831240 3.498585 44 H 6.419993 4.446146 4.796320 7.181423 6.979362 45 H 6.339331 6.845377 8.564270 6.879366 4.850030 46 H 4.532384 5.080801 6.087443 4.612825 3.698059 47 H 8.283569 8.682866 10.364393 8.624588 6.868906 48 H 7.016644 7.394590 8.453142 6.966577 6.129117 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785609 7.972282 0.000000 20 C 2.760894 1.391686 8.091657 2.427681 0.000000 21 C 3.418199 4.103060 6.809811 4.130962 4.722908 22 C 6.634616 7.237747 1.373191 7.995888 8.515456 23 C 2.370772 2.388284 8.606835 1.388908 1.387969 24 C 7.866106 7.703992 1.467808 9.219246 9.080189 25 C 4.583484 4.098609 7.262496 5.181814 4.745930 26 C 9.093468 9.071747 2.508740 10.461130 10.444407 27 C 8.031937 7.449370 2.476685 9.332395 8.826357 28 C 10.276629 10.049844 3.777743 11.634808 11.433415 29 C 9.346398 8.606793 3.756700 10.627021 9.970109 30 C 10.394023 9.846145 4.267508 11.714317 11.222775 31 C 11.732657 11.054491 5.696758 13.036373 12.418704 32 H 2.754106 3.837007 4.316358 3.981998 4.808247 33 H 4.122629 4.470439 3.578363 5.447831 5.721385 34 H 2.913904 4.171441 4.667890 4.197605 5.168459 35 H 4.574479 3.812152 4.068039 5.598461 4.977182 36 H 3.397582 2.968708 5.339140 4.182330 3.826915 37 H 4.575663 4.603042 4.330642 5.541919 5.561466 38 H 3.983905 2.881599 4.847937 5.033953 4.193094 39 H 3.353242 1.084438 6.520218 3.869965 2.151084 40 H 2.154525 3.869361 8.638893 1.083796 3.413688 41 H 3.845355 2.167294 8.855334 3.403135 1.084567 42 H 3.321691 4.597425 7.073043 3.959616 5.097027 43 H 7.551608 8.273534 2.218441 8.904090 9.539432 44 H 5.464851 4.624644 7.983970 5.941419 5.158419 45 H 9.236170 9.481600 2.741121 10.608029 10.829784 46 H 7.248700 6.472827 2.661149 8.503901 7.838992 47 H 11.220536 11.088750 4.656949 12.588048 12.471326 48 H 9.671671 8.674385 4.626700 10.894551 10.001357 21 22 23 24 25 21 C 0.000000 22 C 6.830909 0.000000 23 C 4.712971 8.823591 0.000000 24 C 7.818132 2.537824 9.737702 0.000000 25 C 2.087147 7.641166 5.230767 7.970371 0.000000 26 C 8.919986 3.035043 11.051848 1.402920 9.145328 27 C 7.923291 3.766524 9.658376 1.403105 7.717688 28 C 9.957447 4.416210 12.139254 2.424540 9.969398 29 C 9.072204 4.950326 10.880104 2.424688 8.673020 30 C 10.029401 5.215543 12.065328 2.799977 9.757810 31 C 11.259726 6.621173 13.324544 4.229256 10.837063 32 H 4.794830 4.235886 4.841731 5.688578 5.922448 33 H 3.252362 3.764118 6.105015 4.580779 3.887727 34 H 2.648849 4.459149 5.152742 5.927750 4.131731 35 H 6.298037 4.864042 5.739788 4.855322 6.446912 36 H 5.964621 5.803993 4.337259 6.372017 6.411040 37 H 6.875164 4.702334 5.954266 5.378799 7.495198 38 H 3.676529 5.578214 5.086710 5.514817 3.138915 39 H 4.574338 7.202071 3.376877 7.304541 4.135084 40 H 4.612959 8.512981 2.163377 9.950800 5.907854 41 H 5.540610 9.384136 2.145529 9.744869 5.232628 42 H 1.080804 6.891298 4.799888 8.200873 3.147107 43 H 7.560201 1.081076 9.794800 2.946591 8.434235 44 H 3.132076 8.475679 5.778774 8.555207 1.081067 45 H 9.111691 2.745391 11.316580 2.163512 9.562231 46 H 7.258035 4.022662 8.734270 2.146587 6.942383 47 H 10.845755 5.084064 13.141090 3.409975 10.917007 48 H 9.366059 5.891499 11.014412 3.410213 8.734650 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812629 6.127967 8.077158 7.506248 8.384047 33 H 5.692830 4.836622 6.776288 6.072269 6.942394 34 H 6.976405 6.361815 8.189919 7.671545 8.499660 35 H 6.175515 4.653160 7.112682 5.833074 6.969410 36 H 7.656988 6.333582 8.709469 7.566447 8.673580 37 H 6.515653 5.584467 7.613283 6.829153 7.753754 38 H 6.857545 5.123433 7.696285 6.194143 7.411256 39 H 8.699357 6.870714 9.568416 7.934347 9.231991 40 H 11.136051 10.171212 12.359094 11.493725 12.526814 41 H 11.131783 9.360254 12.045737 10.422740 11.726783 42 H 9.237761 8.468674 10.358251 9.676435 10.560773 43 H 2.933859 4.309156 4.265562 5.311133 5.296182 44 H 9.732501 8.151804 10.447818 8.987485 10.109514 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783046 0.000000 33 H 8.254315 3.315312 0.000000 34 H 9.860560 2.586413 1.779276 0.000000 35 H 8.209485 3.061821 4.262399 4.716025 0.000000 36 H 9.948449 2.505692 4.735634 4.530747 1.776280 37 H 9.061016 2.487798 4.900107 4.856848 1.774644 38 H 8.573004 4.032778 2.551116 3.470922 3.471068 39 H 10.371390 4.285234 4.506255 4.628188 3.475858 40 H 13.875751 4.519558 6.127138 4.669930 6.483468 41 H 12.857396 5.783725 6.574139 6.173508 5.530226 42 H 11.839564 4.719932 3.649178 2.548087 6.703198 43 H 6.631092 5.175624 4.582819 5.225083 5.926551 44 H 11.093459 6.855924 4.776514 5.183204 7.044358 45 H 4.584413 6.847281 5.922243 7.009744 6.633296 46 H 4.601479 5.550365 4.326350 5.843832 3.811757 47 H 2.671109 8.960850 7.679319 9.041074 8.128100 48 H 2.673002 8.033467 6.550662 8.193967 6.060824 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968041 4.812840 0.000000 39 H 3.090800 4.641434 2.413446 0.000000 40 H 5.004395 6.210150 6.009137 4.953679 0.000000 41 H 4.483355 6.254674 4.749602 2.504938 4.301251 42 H 6.199538 7.013000 4.499670 5.237226 4.204094 43 H 6.850910 5.680141 6.555626 8.257515 9.355004 44 H 7.085541 8.241592 3.658949 4.495534 6.698028 45 H 7.966160 6.713289 7.401874 9.220409 11.195448 46 H 5.504468 4.984640 4.192108 5.839712 9.393579 47 H 9.695161 8.521321 8.735843 10.632249 13.276067 48 H 7.813697 7.251139 6.270366 7.896646 11.817915 41 42 43 44 45 41 H 0.000000 42 H 6.003686 0.000000 43 H 10.426752 7.554458 0.000000 44 H 5.441004 4.163721 9.271370 0.000000 45 H 11.588569 9.308030 2.291560 10.231701 0.000000 46 H 8.329006 7.866845 4.771082 7.348460 4.296628 47 H 13.103846 11.201882 4.726093 11.404317 2.462558 48 H 10.348269 10.060842 6.330368 8.927355 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864657 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3647737243 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3104298401 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 466. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2401 898. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1332 231. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000227 -0.000000540 -0.000000394 2 9 0.000000312 -0.000000319 0.000000420 3 9 -0.000000133 0.000000914 0.000000937 4 8 0.000000039 0.000000554 0.000000299 5 7 0.000000540 -0.000000074 0.000000702 6 7 0.000000214 0.000000073 -0.000000610 7 7 -0.000000106 0.000000195 0.000001098 8 7 0.000000068 0.000000079 0.000001516 9 7 -0.000000041 -0.000000082 -0.000001175 10 6 0.000000027 0.000000238 0.000000033 11 6 -0.000000140 -0.000000090 -0.000000303 12 6 0.000000197 -0.000000201 0.000000506 13 6 -0.000000078 0.000000297 0.000000422 14 6 -0.000000289 0.000000294 -0.000000651 15 6 0.000000162 -0.000000543 -0.000000460 16 6 -0.000000061 0.000000152 0.000000359 17 6 -0.000000444 0.000000735 0.000000386 18 6 -0.000000001 -0.000000421 -0.000000773 19 6 -0.000000037 0.000000292 0.000000619 20 6 -0.000000274 0.000000943 0.000000757 21 6 0.000000370 -0.000000145 0.000001371 22 6 0.000000355 -0.000001051 -0.000000904 23 6 -0.000000380 0.000000703 0.000000540 24 6 -0.000000028 -0.000000399 -0.000000791 25 6 0.000000585 0.000000322 0.000001510 26 6 0.000000037 -0.000000753 -0.000000965 27 6 -0.000000135 -0.000000115 -0.000000585 28 6 0.000000222 -0.000000608 -0.000001124 29 6 -0.000000208 0.000000022 -0.000000742 30 6 0.000000017 -0.000000250 -0.000001015 31 6 -0.000000428 -0.000000290 -0.000000858 32 1 -0.000000024 -0.000000179 -0.000000284 33 1 0.000000297 -0.000000407 0.000000357 34 1 0.000000400 -0.000000497 0.000000488 35 1 -0.000000426 0.000000463 -0.000000571 36 1 -0.000000403 0.000000507 -0.000000471 37 1 -0.000000339 0.000000178 -0.000000892 38 1 -0.000000136 0.000000343 0.000000562 39 1 -0.000000468 0.000000889 0.000000495 40 1 0.000000032 0.000000130 0.000000631 41 1 -0.000000501 0.000001246 0.000000829 42 1 0.000000495 -0.000000463 0.000001288 43 1 0.000000403 -0.000001233 -0.000000848 44 1 0.000000122 0.000000535 0.000001727 45 1 0.000000298 -0.000000998 -0.000001146 46 1 -0.000000178 0.000000151 -0.000000435 47 1 0.000000163 -0.000000872 -0.000001263 48 1 -0.000000324 0.000000278 -0.000000589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001727 RMS 0.000000596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000067 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= 5.91D-11 DEPred=-1.08D-11 R=-5.46D+00 Trust test=-5.46D+00 RLast= 6.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-6.93735297D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664426D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002678 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 -0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59496 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 -0.00000 0.00000 -0.00000 -0.00000 1.86151 A3 2.09059 0.00000 0.00000 0.00000 0.00000 2.09060 A4 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 -0.00000 0.00000 -0.00000 -0.00000 2.26832 A6 1.95702 -0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 -0.00000 0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 -0.00000 0.00000 -0.00000 -0.00000 1.90030 A11 1.93689 0.00000 0.00000 0.00000 0.00000 1.93689 A12 1.92264 -0.00000 0.00000 -0.00000 -0.00000 1.92264 A13 1.90726 -0.00000 0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.94453 -0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 -0.00000 0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 0.00000 0.00000 -0.00000 -0.00000 1.92505 A19 1.91038 -0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88470 0.00000 0.00000 0.00000 0.00000 1.88471 A21 1.91835 -0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A23 1.88349 0.00000 0.00000 0.00000 0.00000 1.88349 A24 1.89623 -0.00000 0.00000 -0.00000 -0.00000 1.89623 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90749 -0.00000 0.00000 -0.00000 -0.00000 1.90749 A27 2.14424 -0.00000 0.00000 -0.00000 -0.00000 2.14424 A28 2.10457 0.00000 0.00000 0.00000 0.00000 2.10457 A29 2.03435 -0.00000 0.00000 -0.00000 -0.00000 2.03435 A30 1.91942 0.00000 0.00000 0.00000 0.00000 1.91942 A31 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A32 1.92369 -0.00000 0.00000 -0.00000 -0.00000 1.92369 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A38 2.17768 -0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04553 0.00000 0.00000 0.00000 0.00000 2.04553 A41 2.15577 0.00000 0.00000 0.00000 0.00000 2.15578 A42 2.13191 0.00000 0.00000 0.00000 0.00000 2.13192 A43 2.05488 0.00000 0.00000 0.00000 0.00000 2.05488 A44 2.09637 -0.00000 0.00000 -0.00000 -0.00000 2.09637 A45 2.00160 0.00000 0.00000 -0.00000 -0.00000 2.00160 A46 2.07282 -0.00000 0.00000 -0.00000 -0.00000 2.07282 A47 2.20865 0.00000 0.00000 0.00000 0.00000 2.20865 A48 2.04913 -0.00000 0.00000 0.00000 0.00000 2.04913 A49 2.11211 0.00000 0.00000 0.00000 0.00000 2.11211 A50 2.12194 -0.00000 0.00000 -0.00000 -0.00000 2.12194 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12322 -0.00000 0.00000 -0.00000 -0.00000 2.12321 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 1.92807 -0.00000 0.00000 -0.00000 -0.00000 1.92807 A55 2.14073 -0.00000 0.00000 -0.00000 -0.00000 2.14072 A56 2.21437 0.00000 0.00000 0.00000 0.00000 2.21437 A57 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A58 2.11025 -0.00000 0.00000 -0.00000 -0.00000 2.11025 A59 2.25088 -0.00000 0.00000 0.00000 0.00000 2.25088 A60 2.06926 -0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08615 0.00000 0.00000 0.00000 0.00000 2.08615 A62 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A63 2.12607 0.00000 0.00000 0.00000 0.00000 2.12607 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.07631 0.00000 0.00000 -0.00000 -0.00000 2.07631 A66 2.00532 0.00000 0.00000 0.00000 0.00000 2.00532 A67 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A68 2.15574 -0.00000 0.00000 0.00000 0.00000 2.15574 A69 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09860 0.00000 0.00000 0.00000 0.00000 2.09860 A71 2.07653 0.00000 0.00000 -0.00000 -0.00000 2.07653 A72 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A73 2.07171 -0.00000 0.00000 -0.00000 -0.00000 2.07171 A74 2.10427 0.00000 0.00000 0.00000 0.00000 2.10427 A75 2.09013 -0.00000 0.00000 -0.00000 -0.00000 2.09013 A76 2.10304 0.00000 0.00000 0.00000 0.00000 2.10304 A77 2.08999 0.00000 0.00000 -0.00000 -0.00000 2.08999 A78 2.09068 0.00000 0.00000 -0.00000 -0.00000 2.09068 A79 2.10278 0.00000 0.00000 0.00000 0.00000 2.10278 A80 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A81 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A82 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A83 2.09586 0.00000 0.00000 0.00000 0.00000 2.09586 A84 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 A85 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D1 0.00526 -0.00000 0.00000 -0.00001 -0.00001 0.00525 D2 -3.12107 -0.00000 0.00000 -0.00000 -0.00000 -3.12107 D3 -0.00478 0.00000 0.00000 0.00001 0.00001 -0.00477 D4 3.12494 0.00000 0.00000 0.00001 0.00001 3.12495 D5 -2.84355 0.00000 0.00000 -0.00000 -0.00000 -2.84355 D6 -0.75946 -0.00000 0.00000 -0.00000 -0.00000 -0.75946 D7 1.35325 0.00000 0.00000 -0.00000 -0.00000 1.35325 D8 3.00371 0.00000 0.00000 -0.00000 -0.00000 3.00371 D9 0.01494 0.00000 0.00000 0.00000 0.00000 0.01494 D10 -1.01660 0.00000 0.00000 0.00000 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0.00000 0.00000 3.13304 D120 -0.00560 0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.481538D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664367 2.622772 2 9 0 -3.555857 -0.969147 1.768329 3 9 0 -6.961804 -0.892997 -1.449307 4 8 0 -0.770952 0.251614 -1.224651 5 7 0 -2.109178 1.983784 0.749161 6 7 0 1.548948 -1.080066 0.259549 7 7 0 -1.832932 2.689727 -0.368471 8 7 0 -3.694839 3.487524 0.625666 9 7 0 8.590545 0.979949 -1.725824 10 6 0 -1.492862 -0.226074 -0.115071 11 6 0 -0.877925 -1.596618 0.293742 12 6 0 -1.355140 0.789133 1.047541 13 6 0 -2.971500 -0.419444 -0.464915 14 6 0 -0.803460 -2.546266 -0.903099 15 6 0 0.481910 -1.425972 0.908979 16 6 0 -3.932428 -0.776915 0.480837 17 6 0 -3.422343 -0.231615 -1.772450 18 6 0 2.645813 -0.977196 1.082636 19 6 0 -5.275401 -0.941810 0.182394 20 6 0 -4.759804 -0.387365 -2.124203 21 6 0 -3.227307 2.461599 1.316824 22 6 0 2.399121 -1.256188 2.404362 23 6 0 -5.667098 -0.739851 -1.134745 24 6 0 3.931039 -0.573821 0.499591 25 6 0 -2.812065 3.580258 -0.395590 26 6 0 5.129829 -0.655442 1.223763 27 6 0 3.964137 -0.089766 -0.816958 28 6 0 6.329470 -0.255655 0.656733 29 6 0 5.159002 0.311241 -1.394581 30 6 0 6.349591 0.232023 -0.658466 31 6 0 7.584893 0.644185 -1.247527 32 1 0 -1.542628 -2.019844 1.054483 33 1 0 -0.300463 1.052202 1.158508 34 1 0 -1.726047 0.385122 1.988289 35 1 0 -0.126058 -2.143077 -1.657140 36 1 0 -1.792339 -2.676691 -1.350656 37 1 0 -0.432881 -3.524740 -0.586520 38 1 0 -0.969630 1.204783 -1.298546 39 1 0 -2.689627 0.037814 -2.525140 40 1 0 -5.988798 -1.215322 0.951073 41 1 0 -5.101267 -0.239671 -3.142965 42 1 0 -3.649784 2.040185 2.217969 43 1 0 3.081135 -1.233092 3.242843 44 1 0 -2.880779 4.322630 -1.178449 45 1 0 5.131361 -1.046962 2.236298 46 1 0 3.035160 -0.032160 -1.374399 47 1 0 7.254502 -0.322834 1.220374 48 1 0 5.179400 0.688016 -2.412267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443492 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558914 4.266601 6.299782 0.000000 5 N 4.998822 3.442584 6.054512 2.947404 0.000000 6 N 2.562470 5.324260 8.682630 3.059110 4.796746 7 N 5.879770 4.574029 6.348972 2.793786 1.350469 8 N 7.090664 4.602923 5.845300 4.737500 2.188791 9 N 9.348453 12.788399 15.667161 9.403152 11.028023 10 C 3.819701 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120808 6.367643 2.394352 3.813485 12 C 3.595572 2.907618 6.363843 2.406878 1.443882 13 C 4.992521 2.372978 4.137125 2.422794 2.827204 14 C 3.952143 4.147231 6.399753 2.816485 4.995620 15 C 1.750776 4.153400 7.826522 2.989370 4.285524 16 C 5.224040 1.355136 3.593890 3.736508 3.319292 17 C 6.226580 3.619240 3.615195 2.750176 3.604291 18 C 2.538183 6.239467 9.936002 4.302073 5.611466 19 C 6.539888 2.339395 2.347080 4.867658 4.348022 20 C 7.383135 4.115794 2.357955 4.138651 4.572131 21 C 5.877038 3.475891 5.731602 4.168549 1.341924 22 C 1.713894 5.995723 10.129639 5.049016 5.793261 23 C 7.492604 3.596909 1.341143 4.996333 4.860668 24 C 3.977812 7.603920 11.070416 5.075733 6.564133 25 C 7.021203 5.092431 6.191984 3.991660 2.086440 26 C 4.708228 8.708393 12.385852 6.452650 7.719714 27 C 4.964740 8.000458 10.973661 4.764852 6.605868 28 C 6.082119 9.973184 13.472178 7.362942 8.731232 29 C 6.284175 9.359069 12.180604 5.932688 7.760120 30 C 6.762410 10.268888 13.382240 7.143044 8.752191 31 C 8.187733 11.653950 14.629082 8.365093 9.987808 32 H 2.799490 2.380469 6.075048 3.308997 4.055026 33 H 3.259608 3.880118 7.413363 2.557683 2.075297 34 H 3.275439 2.287057 6.392480 3.354552 2.058628 35 H 4.394589 4.987531 6.952217 2.517435 5.172429 36 H 4.824002 3.969102 5.469430 3.103882 5.121489 37 H 3.893228 4.672189 7.092059 3.844783 5.910825 38 H 5.153854 4.562923 6.350556 0.976454 2.469517 39 H 6.420445 4.494241 4.502812 2.327724 3.852891 40 H 6.956525 2.578316 2.610068 5.840514 5.032545 41 H 8.336565 5.200119 2.599406 4.761609 5.389341 42 H 5.765091 3.044187 5.746473 4.830972 2.129330 43 H 2.451459 6.803934 11.090200 6.082879 6.595914 44 H 7.966694 6.094435 6.628039 4.585486 3.127499 45 H 4.442547 8.700161 12.643260 6.964320 7.988892 46 H 4.885520 7.361806 10.034239 3.819613 5.919269 47 H 6.788877 10.843516 14.476037 8.409283 9.655104 48 H 7.107346 9.824882 12.281520 6.083385 8.049659 6 7 8 9 10 6 N 0.000000 7 N 5.103220 0.000000 8 N 6.963779 2.256432 0.000000 9 N 7.600623 10.649630 12.757276 0.000000 10 C 3.181548 2.946481 4.380434 10.282223 0.000000 11 C 2.481473 4.441094 5.821827 10.018446 1.556813 12 C 3.542395 2.417774 3.596315 10.326887 1.549607 13 C 4.625550 3.312489 4.120314 11.714481 1.531716 14 C 3.005880 5.362953 6.863222 10.067691 2.545497 15 C 1.296140 4.891764 6.455071 8.858928 2.527481 16 C 5.494210 4.140871 4.273507 12.836696 2.570995 17 C 5.437151 3.609934 4.433645 12.073919 2.543586 18 C 1.375197 5.967512 7.768296 6.859861 4.373479 19 C 6.826185 5.034093 4.723733 14.127947 3.861135 20 C 6.779561 4.595396 4.869363 13.426096 3.838689 21 C 6.039356 2.199213 1.322424 12.292868 3.504598 22 C 2.313879 6.416317 7.924829 7.771259 4.749338 23 C 7.357385 5.200963 4.985935 14.373151 4.327580 24 C 2.447093 6.680392 8.640858 5.392371 5.469684 25 C 6.416093 1.323813 1.353091 11.770753 4.038210 26 C 3.732657 7.887041 9.767122 4.832299 6.770294 27 C 2.823597 6.444589 8.575435 4.834664 5.503641 28 C 4.867320 8.737914 10.700427 3.509381 7.860371 29 C 4.207657 7.456356 9.620846 3.511749 6.795083 30 C 5.060683 8.548573 10.636628 2.592396 7.874592 31 C 6.455770 9.677418 11.782436 1.163117 9.189421 32 H 3.327603 4.928401 5.928490 10.927491 2.141949 33 H 2.962265 2.713229 4.211473 9.347439 2.162823 34 H 3.982576 3.298021 3.918900 10.980917 2.202740 35 H 2.758502 5.284891 7.046351 9.259437 2.814432 36 H 4.038090 5.455711 6.747066 11.014356 2.760776 37 H 3.258820 6.373954 7.828257 10.149505 3.496716 38 H 3.740511 1.953303 4.042310 9.572359 1.929180 39 H 5.193233 3.523889 4.778967 11.347634 2.703759 40 H 7.570608 5.853360 5.242604 14.984734 4.725327 41 H 7.517228 5.192418 5.483849 13.818881 4.710510 42 H 6.371670 3.226844 2.152265 12.903613 3.902732 43 H 3.357239 7.251079 8.663005 7.742015 5.762909 44 H 7.132983 2.102480 2.148239 11.960953 4.873171 45 H 4.091738 8.321601 10.052736 5.636731 7.076943 46 H 2.444734 5.667353 7.853746 5.657752 4.703881 47 H 5.835232 9.704711 11.608642 3.487455 8.849246 48 H 4.841994 7.573425 9.788688 3.491752 7.115599 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068513 0.000000 15 C 1.502261 2.881083 3.850548 2.488145 0.000000 16 C 3.168107 3.068563 1.394853 3.851795 4.482294 17 C 3.550555 3.642473 1.395775 3.601656 4.884643 18 C 3.663710 4.373646 5.853222 4.278155 2.216762 19 C 4.447355 4.371852 2.449456 4.873482 5.823141 20 C 4.730511 4.799568 2.439733 4.669540 6.144466 21 C 4.799522 2.524810 3.397122 5.990142 5.388676 22 C 3.912754 4.485396 6.146256 4.781227 2.437354 23 C 5.070582 5.068842 2.795994 5.193435 6.515971 24 C 4.920836 5.486491 6.971309 5.317289 3.576346 25 C 5.569211 3.463471 4.003478 6.467329 6.133067 26 C 6.151737 6.646253 8.278820 6.580478 4.721860 27 C 5.191322 5.704693 6.952387 5.363935 4.109770 28 C 7.340061 7.765149 9.369790 7.652364 5.968855 29 C 6.552469 6.973262 8.216036 6.630073 5.495407 30 C 7.515825 7.910987 9.345834 7.677557 6.295675 31 C 8.889095 9.231064 10.638667 8.981208 7.706390 32 H 1.095297 2.815236 2.628978 2.157688 2.114854 33 H 2.845615 1.092639 3.454805 4.177583 2.610693 34 H 2.741914 1.088946 2.866477 4.219518 3.052875 35 H 2.160986 4.174182 3.533957 1.090877 2.732916 36 H 2.169506 4.237267 2.696317 1.093251 3.441287 37 H 2.165775 4.704277 4.012759 1.093144 2.734627 38 H 3.223606 2.413609 2.709343 3.775494 3.728405 39 H 3.728234 3.887080 2.129099 3.586936 4.898417 40 H 5.167059 5.049549 3.426738 5.665430 6.474273 41 H 5.611495 5.714215 3.426394 5.367356 6.999816 42 H 4.961067 2.863638 3.702392 6.235235 5.549648 43 H 4.950101 5.346894 7.144500 5.831238 3.498584 44 H 6.419990 4.446146 4.796315 7.181421 6.979360 45 H 6.339335 6.845369 8.564268 6.879377 4.850033 46 H 4.532379 5.080851 6.087456 4.612794 3.698056 47 H 8.283571 8.682872 10.364393 8.624590 6.868907 48 H 7.016640 7.394641 8.453155 6.966548 6.129114 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608747 6.747586 0.000000 19 C 1.385581 2.785608 7.972285 0.000000 20 C 2.760894 1.391686 8.091655 2.427681 0.000000 21 C 3.418193 4.103054 6.809824 4.130957 4.722902 22 C 6.634619 7.237745 1.373191 7.995891 8.515454 23 C 2.370772 2.388284 8.606835 1.388909 1.387969 24 C 7.866112 7.703992 1.467808 9.219250 9.080188 25 C 4.583480 4.098604 7.262504 5.181813 4.745927 26 C 9.093470 9.071746 2.508741 10.461132 10.444405 27 C 8.031948 7.449374 2.476685 9.332403 8.826358 28 C 10.276634 10.049844 3.777743 11.634811 11.433414 29 C 9.346410 8.606797 3.756700 10.627029 9.970111 30 C 10.394031 9.846147 4.267508 11.714323 11.222775 31 C 11.732666 11.054493 5.696758 13.036381 12.418704 32 H 2.754104 3.837009 4.316358 3.981996 4.808248 33 H 4.122629 4.470439 3.578374 5.447833 5.721386 34 H 2.913908 4.171444 4.667899 4.197609 5.168463 35 H 4.574472 3.812148 4.068036 5.598451 4.977175 36 H 3.397572 2.968707 5.339137 4.182317 3.826910 37 H 4.575655 4.603041 4.330637 5.541909 5.561461 38 H 3.983906 2.881601 4.847936 5.033955 4.193097 39 H 3.353242 1.084438 6.520216 3.869964 2.151083 40 H 2.154526 3.869361 8.638896 1.083796 3.413687 41 H 3.845355 2.167293 8.855331 3.403135 1.084567 42 H 3.321681 4.597418 7.073055 3.959607 5.097019 43 H 7.551611 8.273532 2.218441 8.904094 9.539432 44 H 5.464848 4.624639 7.983977 5.941417 5.158415 45 H 9.236170 9.481598 2.741122 10.608029 10.829782 46 H 7.248714 6.472833 2.661147 8.503910 7.838995 47 H 11.220539 11.088748 4.656949 12.588050 12.471323 48 H 9.671685 8.674392 4.626699 10.894561 10.001360 21 22 23 24 25 21 C 0.000000 22 C 6.830913 0.000000 23 C 4.712966 8.823592 0.000000 24 C 7.818156 2.537824 9.737703 0.000000 25 C 2.087147 7.641165 5.230766 7.970393 0.000000 26 C 8.919996 3.035042 11.051848 1.402920 9.145334 27 C 7.923342 3.766526 9.658380 1.403105 7.717741 28 C 9.957468 4.416210 12.139254 2.424540 9.969417 29 C 9.072262 4.950328 10.880109 2.424689 8.673082 30 C 10.029444 5.215545 12.065331 2.799978 9.757854 31 C 11.259776 6.621174 13.324547 4.229256 10.837114 32 H 4.794820 4.235886 4.841731 5.688578 5.922442 33 H 3.252365 3.764117 6.105017 4.580801 3.887728 34 H 2.648849 4.459152 5.152746 5.927767 4.131732 35 H 6.298034 4.864041 5.739779 4.855315 6.446913 36 H 5.964613 5.803992 4.337249 6.372012 6.411038 37 H 6.875157 4.702333 5.954258 5.378788 7.495196 38 H 3.676527 5.578207 5.086712 5.514824 3.138913 39 H 4.574332 7.202069 3.376877 7.304541 4.135079 40 H 4.612955 8.512985 2.163377 9.950806 5.907853 41 H 5.540604 9.384133 2.145529 9.744866 5.232626 42 H 1.080805 6.891304 4.799880 8.200898 3.147108 43 H 7.560207 1.081076 9.794802 2.946593 8.434236 44 H 3.132077 8.475677 5.778772 8.555227 1.081067 45 H 9.111683 2.745388 11.316579 2.163513 9.562217 46 H 7.258099 4.022664 8.734276 2.146586 6.942454 47 H 10.845768 5.084063 13.141090 3.409975 10.917015 48 H 9.366133 5.891502 11.014418 3.410213 8.734733 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812631 6.127965 8.077159 7.506245 8.384046 33 H 5.692836 4.836669 6.776303 6.072318 6.942429 34 H 6.976412 6.361849 8.189933 7.671582 8.499688 35 H 6.175517 4.653137 7.112679 5.833050 6.969396 36 H 7.656990 6.333564 8.709467 7.566427 8.673568 37 H 6.515654 5.584436 7.613277 6.829120 7.753733 38 H 6.857542 5.123459 7.696288 6.194172 7.411272 39 H 8.699355 6.870716 9.568415 7.934350 9.231991 40 H 11.136055 10.171221 12.359099 11.493735 12.526823 41 H 11.131779 9.360252 12.045734 10.422738 11.726780 42 H 9.237773 8.468722 10.358274 9.676490 10.560815 43 H 2.933857 4.309161 4.265563 5.311139 5.296186 44 H 9.732506 8.151858 10.447836 8.987549 10.109559 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395079 1.084922 3.876587 2.151519 3.401147 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783044 0.000000 33 H 8.254352 3.315307 0.000000 34 H 9.860590 2.586407 1.779276 0.000000 35 H 8.209469 3.061822 4.262404 4.716027 0.000000 36 H 9.948434 2.505693 4.735635 4.530745 1.776280 37 H 9.060992 2.487798 4.900107 4.856845 1.774644 38 H 8.573024 4.032777 2.551113 3.470922 3.471075 39 H 10.371391 4.285238 4.506256 4.628191 3.475859 40 H 13.875760 4.519555 6.127140 4.669934 6.483458 41 H 12.857392 5.783726 6.574140 6.173511 5.530220 42 H 11.839613 4.719920 3.649180 2.548087 6.703192 43 H 6.631096 5.175623 4.582819 5.225086 5.926549 44 H 11.093513 6.855918 4.776515 5.183204 7.044359 45 H 4.584412 6.847285 5.922232 7.009737 6.633308 46 H 4.601479 5.550360 4.326412 5.843877 3.811720 47 H 2.671109 8.960851 7.679326 9.041082 8.128101 48 H 2.673002 8.033463 6.550723 8.194013 6.060791 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968048 4.812844 0.000000 39 H 3.090805 4.641438 2.413450 0.000000 40 H 5.004381 6.210138 6.009139 4.953679 0.000000 41 H 4.483352 6.254671 4.749605 2.504937 4.301250 42 H 6.199525 7.012989 4.499666 5.237220 4.204087 43 H 6.850909 5.680139 6.555619 8.257513 9.355010 44 H 7.085539 8.241590 3.658947 4.495528 6.698027 45 H 7.966170 6.713306 7.401862 9.220406 11.195450 46 H 5.504440 4.984595 4.192150 5.839717 9.393590 47 H 9.695162 8.521322 8.735841 10.632246 13.276071 48 H 7.813669 7.251095 6.270406 7.896651 11.817928 41 42 43 44 45 41 H 0.000000 42 H 6.003679 0.000000 43 H 10.426750 7.554467 0.000000 44 H 5.441001 4.163721 9.271369 0.000000 45 H 11.588565 9.308024 2.291551 10.231686 0.000000 46 H 8.329005 7.866905 4.771087 7.348533 4.296628 47 H 13.103841 11.201897 4.726092 11.404324 2.462557 48 H 10.348267 10.060911 6.330375 8.927442 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864664 0.0631278 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3646687763 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3103248485 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3324. Iteration 1 A*A^-1 deviation from orthogonality is 3.79D-15 for 1350 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3324. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2240 2107. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000431 -0.000001264 -0.000000806 2 9 0.000000123 -0.000000219 0.000000214 3 9 -0.000000452 0.000000883 0.000000825 4 8 -0.000000446 0.000000212 0.000000113 5 7 0.000000013 -0.000000110 0.000001155 6 7 -0.000000249 -0.000000582 -0.000000463 7 7 0.000000460 0.000000309 0.000001190 8 7 0.000000751 0.000000229 0.000001786 9 7 -0.000000329 -0.000000160 -0.000001021 10 6 -0.000000069 0.000000001 0.000000391 11 6 0.000000035 0.000000025 -0.000000300 12 6 0.000000278 -0.000000191 0.000000398 13 6 -0.000000073 0.000000379 0.000000284 14 6 -0.000000341 0.000000316 -0.000000511 15 6 -0.000000054 0.000000071 -0.000000477 16 6 0.000000135 0.000000091 0.000000522 17 6 -0.000000110 0.000000754 0.000000637 18 6 0.000000230 -0.000000650 -0.000000633 19 6 -0.000000025 0.000000328 0.000000570 20 6 -0.000000478 0.000000927 0.000000581 21 6 0.000000437 -0.000000238 0.000001004 22 6 0.000000245 -0.000000575 -0.000000553 23 6 -0.000000034 0.000000738 0.000000904 24 6 0.000000111 -0.000000495 -0.000000783 25 6 -0.000000346 0.000000154 0.000001414 26 6 0.000000355 -0.000000699 -0.000001012 27 6 -0.000000138 0.000000014 -0.000000776 28 6 -0.000000032 -0.000000684 -0.000001110 29 6 -0.000000112 0.000000022 -0.000000660 30 6 -0.000000070 -0.000000272 -0.000000917 31 6 -0.000000012 -0.000000143 -0.000001119 32 1 0.000000117 -0.000000253 -0.000000356 33 1 0.000000233 -0.000000243 0.000000381 34 1 0.000000308 -0.000000429 0.000000332 35 1 -0.000000389 0.000000486 -0.000000594 36 1 -0.000000392 0.000000504 -0.000000454 37 1 -0.000000331 0.000000200 -0.000000973 38 1 -0.000000093 0.000000520 0.000000453 39 1 -0.000000307 0.000000934 0.000000425 40 1 0.000000128 0.000000144 0.000000642 41 1 -0.000000524 0.000001266 0.000000720 42 1 0.000000512 -0.000000327 0.000001127 43 1 0.000000504 -0.000001079 -0.000000815 44 1 0.000000138 0.000000525 0.000001744 45 1 0.000000289 -0.000001051 -0.000001079 46 1 -0.000000246 0.000000183 -0.000000522 47 1 0.000000182 -0.000000898 -0.000001227 48 1 -0.000000363 0.000000344 -0.000000651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001786 RMS 0.000000602 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 0.000000082 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= -5.18D-11 DEPred=-1.48D-11 R= 3.50D+00 Trust test= 3.50D+00 RLast= 7.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-1.23228898D-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= 2.19664420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 -0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 -0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59496 0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65149 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 -0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.393995D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748935 -1.664397 2.622770 2 9 0 -3.555856 -0.969134 1.768338 3 9 0 -6.961812 -0.892983 -1.449288 4 8 0 -0.770956 0.251588 -1.224664 5 7 0 -2.109162 1.983783 0.749140 6 7 0 1.548945 -1.080081 0.259550 7 7 0 -1.832916 2.689715 -0.368498 8 7 0 -3.694804 3.487544 0.625649 9 7 0 8.590529 0.980005 -1.725804 10 6 0 -1.492862 -0.226087 -0.115076 11 6 0 -0.877928 -1.596631 0.293744 12 6 0 -1.355131 0.789130 1.047528 13 6 0 -2.971502 -0.419452 -0.464912 14 6 0 -0.803468 -2.546284 -0.903093 15 6 0 0.481907 -1.425987 0.908980 16 6 0 -3.932429 -0.776909 0.480846 17 6 0 -3.422347 -0.231629 -1.772447 18 6 0 2.645811 -0.977210 1.082636 19 6 0 -5.275404 -0.941796 0.182407 20 6 0 -4.759811 -0.387372 -2.124195 21 6 0 -3.227280 2.461617 1.316808 22 6 0 2.399120 -1.256203 2.404362 23 6 0 -5.667104 -0.739844 -1.134731 24 6 0 3.931034 -0.573825 0.499592 25 6 0 -2.812039 3.580256 -0.395618 26 6 0 5.129830 -0.655477 1.223752 27 6 0 3.964124 -0.089725 -0.816940 28 6 0 6.329468 -0.255676 0.656728 29 6 0 5.158986 0.311297 -1.394559 30 6 0 6.349581 0.232049 -0.658455 31 6 0 7.584880 0.644227 -1.247511 32 1 0 -1.542631 -2.019853 1.054487 33 1 0 -0.300453 1.052194 1.158491 34 1 0 -1.726041 0.385128 1.988279 35 1 0 -0.126065 -2.143099 -1.657136 36 1 0 -1.792347 -2.676708 -1.350648 37 1 0 -0.432891 -3.524758 -0.586511 38 1 0 -0.969628 1.204757 -1.298566 39 1 0 -2.689631 0.037790 -2.525141 40 1 0 -5.988800 -1.215298 0.951092 41 1 0 -5.101276 -0.239683 -3.142957 42 1 0 -3.649755 2.040216 2.217960 43 1 0 3.081134 -1.233100 3.242843 44 1 0 -2.880750 4.322624 -1.178481 45 1 0 5.131367 -1.047034 2.236273 46 1 0 3.035143 -0.032097 -1.374373 47 1 0 7.254504 -0.322878 1.220359 48 1 0 5.179378 0.688107 -2.412232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443498 0.000000 3 F 8.753991 4.686091 0.000000 4 O 4.558928 4.266602 6.299777 0.000000 5 N 4.998843 3.442587 6.054509 2.947405 0.000000 6 N 2.562469 5.324259 8.682633 3.059113 4.796739 7 N 5.879790 4.574032 6.348970 2.793787 1.350469 8 N 7.090684 4.602936 5.845316 4.737505 2.188791 9 N 9.348451 12.788386 15.667158 9.403145 11.027978 10 C 3.819711 2.890555 5.668711 1.407305 2.451575 11 C 2.841767 3.120813 6.367647 2.394352 3.813487 12 C 3.595591 2.907619 6.363841 2.406879 1.443882 13 C 4.992527 2.372979 4.137125 2.422791 2.827206 14 C 3.952138 4.147239 6.399761 2.816479 4.995620 15 C 1.750776 4.153402 7.826524 2.989376 4.285525 16 C 5.224045 1.355136 3.593891 3.736506 3.319293 17 C 6.226585 3.619240 3.615195 2.750170 3.604290 18 C 2.538183 6.239465 9.936003 4.302078 5.611459 19 C 6.539892 2.339395 2.347080 4.867655 4.348021 20 C 7.383140 4.115795 2.357955 4.138645 4.572129 21 C 5.877058 3.475901 5.731610 4.168553 1.341924 22 C 1.713894 5.995722 10.129640 5.049025 5.793262 23 C 7.492608 3.596909 1.341144 4.996328 4.860665 24 C 3.977812 7.603914 11.070415 5.075735 6.564115 25 C 7.021224 5.092437 6.191987 3.991662 2.086440 26 C 4.708228 8.708392 12.385853 6.452658 7.719712 27 C 4.964739 8.000445 10.973658 4.764842 6.605819 28 C 6.082118 9.973180 13.472178 7.362946 8.731219 29 C 6.284174 9.359054 12.180601 5.932677 7.760067 30 C 6.762409 10.268877 13.382238 7.143040 8.752156 31 C 8.187732 11.653938 14.629080 8.365087 9.987766 32 H 2.799489 2.380476 6.075051 3.308996 4.055033 33 H 3.259631 3.880119 7.413361 2.557689 2.075296 34 H 3.275460 2.287055 6.392475 3.354553 2.058627 35 H 4.394585 4.987538 6.952225 2.517427 5.172426 36 H 4.823997 3.969112 5.469440 3.103873 5.121490 37 H 3.893217 4.672199 7.092068 3.844778 5.910827 38 H 5.153871 4.562924 6.350551 0.976455 2.469518 39 H 6.420449 4.494241 4.502813 2.327716 3.852888 40 H 6.956528 2.578315 2.610069 5.840511 5.032544 41 H 8.336569 5.200119 2.599406 4.761602 5.389338 42 H 5.765111 3.044202 5.746484 4.830977 2.129330 43 H 2.451460 6.803931 11.090200 6.082888 6.595913 44 H 7.966715 6.094441 6.628044 4.585488 3.127499 45 H 4.442547 8.700165 12.643262 6.964332 7.988909 46 H 4.885520 7.361789 10.034234 3.819592 5.919203 47 H 6.788877 10.843514 14.476038 8.409290 9.655101 48 H 7.107344 9.824863 12.281515 6.083367 8.049588 6 7 8 9 10 6 N 0.000000 7 N 5.103213 0.000000 8 N 6.963772 2.256432 0.000000 9 N 7.600624 10.649581 12.757212 0.000000 10 C 3.181546 2.946483 4.380442 10.282211 0.000000 11 C 2.481472 4.441095 5.821836 10.018448 1.556813 12 C 3.542388 2.417774 3.596316 10.326855 1.549607 13 C 4.625550 3.312491 4.120328 11.714473 1.531715 14 C 3.005883 5.362951 6.863232 10.067707 2.545496 15 C 1.296140 4.891765 6.455074 8.858929 2.527482 16 C 5.494210 4.140873 4.273523 12.836686 2.570995 17 C 5.437152 3.609933 4.433660 12.073915 2.543585 18 C 1.375197 5.967505 7.768285 6.859861 4.373478 19 C 6.826185 5.034094 4.723750 14.127939 3.861135 20 C 6.779563 4.595395 4.869379 13.426094 3.838688 21 C 6.039349 2.199213 1.322424 12.292814 3.504604 22 C 2.313879 6.416319 7.924826 7.771257 4.749340 23 C 7.357387 5.200961 4.985952 14.373146 4.327579 24 C 2.447094 6.680374 8.640834 5.392371 5.469679 25 C 6.416086 1.323813 1.353091 11.770694 4.038215 26 C 3.732655 7.887040 9.767113 4.832299 6.770294 27 C 2.823602 6.444537 8.575377 4.834664 5.503626 28 C 4.867319 8.737901 10.700405 3.509382 7.860369 29 C 4.207661 7.456297 9.620779 3.511748 6.795068 30 C 5.060684 8.548535 10.636580 2.592396 7.874583 31 C 6.455772 9.677373 11.782378 1.163116 9.189410 32 H 3.327602 4.928406 5.928505 10.927493 2.141950 33 H 2.962256 2.713229 4.211468 9.347402 2.162825 34 H 3.982571 3.298021 3.918899 10.980887 2.202738 35 H 2.758505 5.284886 7.046356 9.259454 2.814431 36 H 4.038092 5.455709 6.747080 11.014372 2.760774 37 H 3.258825 6.373953 7.828268 10.149531 3.496716 38 H 3.740511 1.953303 4.042314 9.572337 1.929181 39 H 5.193233 3.523887 4.778980 11.347630 2.703757 40 H 7.570608 5.853360 5.242619 14.984724 4.725327 41 H 7.517230 5.192415 5.483864 13.818881 4.710509 42 H 6.371664 3.226844 2.152264 12.903561 3.902739 43 H 3.357239 7.251079 8.662997 7.742010 5.762910 44 H 7.132976 2.102480 2.148238 11.960891 4.873175 45 H 4.091733 8.321620 10.052750 5.636731 7.076948 46 H 2.444742 5.667278 7.853671 5.657752 4.703859 47 H 5.835230 9.704709 11.608632 3.487455 8.849246 48 H 4.841999 7.573345 9.788599 3.491752 7.115579 11 12 13 14 15 11 C 0.000000 12 C 2.547109 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529642 3.903106 3.068516 0.000000 15 C 1.502261 2.881085 3.850549 2.488145 0.000000 16 C 3.168110 3.068562 1.394853 3.851801 4.482295 17 C 3.550556 3.642470 1.395775 3.601657 4.884644 18 C 3.663710 4.373639 5.853221 4.278158 2.216762 19 C 4.447358 4.371851 2.449455 4.873490 5.823142 20 C 4.730512 4.799565 2.439733 4.669544 6.144468 21 C 4.799530 2.524810 3.397132 5.990150 5.388679 22 C 3.912754 4.485397 6.146257 4.781228 2.437355 23 C 5.070585 5.068839 2.795994 5.193442 6.515972 24 C 4.920836 5.486476 6.971306 5.317295 3.576347 25 C 5.569215 3.463472 4.003485 6.467332 6.133069 26 C 6.151735 6.646251 8.278821 6.580474 4.721859 27 C 5.191325 5.704656 6.952377 5.363957 4.109772 28 C 7.340060 7.765140 9.369788 7.652365 5.968854 29 C 6.552472 6.973223 8.216025 6.630095 5.495409 30 C 7.515826 7.910961 9.345827 7.677570 6.295675 31 C 8.889097 9.231034 10.638659 8.981223 7.706391 32 H 1.095297 2.815242 2.628979 2.157687 2.114854 33 H 2.845617 1.092639 3.454805 4.177582 2.610694 34 H 2.741917 1.088946 2.866473 4.219520 3.052877 35 H 2.160986 4.174179 3.533959 1.090877 2.732916 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704278 4.012762 1.093144 2.734628 38 H 3.223606 2.413611 2.709342 3.775489 3.728409 39 H 3.728232 3.887077 2.129099 3.586933 4.898417 40 H 5.167062 5.049547 3.426737 5.665439 6.474274 41 H 5.611496 5.714212 3.426394 5.367360 6.999818 42 H 4.961077 2.863640 3.702405 6.235248 5.549652 43 H 4.950102 5.346893 7.144499 5.831241 3.498585 44 H 6.419994 4.446146 4.796322 7.181423 6.979362 45 H 6.339330 6.845383 8.564271 6.879363 4.850029 46 H 4.532385 5.080800 6.087442 4.612827 3.698060 47 H 8.283569 8.682870 10.364393 8.624586 6.868906 48 H 7.016644 7.394589 8.453141 6.966579 6.129117 16 17 18 19 20 16 C 0.000000 17 C 2.373783 0.000000 18 C 6.608745 6.747587 0.000000 19 C 1.385581 2.785609 7.972284 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418204 4.103062 6.809814 4.130967 4.722911 22 C 6.634618 7.237746 1.373191 7.995890 8.515456 23 C 2.370772 2.388284 8.606835 1.388908 1.387969 24 C 7.866107 7.703991 1.467808 9.219247 9.080188 25 C 4.583487 4.098610 7.262497 5.181818 4.745931 26 C 9.093470 9.071747 2.508740 10.461131 10.444406 27 C 8.031937 7.449368 2.476685 9.332395 8.826355 28 C 10.276631 10.049844 3.777743 11.634809 11.433415 29 C 9.346398 8.606791 3.756700 10.627021 9.970107 30 C 10.394024 9.846144 4.267507 11.714317 11.222774 31 C 11.732657 11.054489 5.696758 13.036374 12.418702 32 H 2.754107 3.837009 4.316357 3.982000 4.808249 33 H 4.122629 4.470439 3.578366 5.447831 5.721385 34 H 2.913904 4.171439 4.667894 4.197604 5.168458 35 H 4.574478 3.812151 4.068039 5.598459 4.977180 36 H 3.397581 2.968708 5.339139 4.182328 3.826914 37 H 4.575663 4.603042 4.330641 5.541918 5.561465 38 H 3.983905 2.881596 4.847938 5.033953 4.193092 39 H 3.353242 1.084438 6.520216 3.869965 2.151084 40 H 2.154525 3.869361 8.638894 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321696 4.597428 7.073046 3.959622 5.097030 43 H 7.551609 8.273533 2.218441 8.904092 9.539432 44 H 5.464855 4.624645 7.983970 5.941423 5.158421 45 H 9.236173 9.481600 2.741121 10.608031 10.829784 46 H 7.248700 6.472825 2.661149 8.503900 7.838990 47 H 11.220538 11.088749 4.656948 12.588049 12.471325 48 H 9.671670 8.674383 4.626699 10.894549 10.001355 21 22 23 24 25 21 C 0.000000 22 C 6.830910 0.000000 23 C 4.712975 8.823592 0.000000 24 C 7.818134 2.537824 9.737702 0.000000 25 C 2.087147 7.641165 5.230769 7.970372 0.000000 26 C 8.919990 3.035043 11.051848 1.402920 9.145331 27 C 7.923290 3.766523 9.658375 1.403105 7.717685 28 C 9.957450 4.416210 12.139254 2.424540 9.969401 29 C 9.072202 4.950325 10.880103 2.424688 8.673017 30 C 10.029402 5.215543 12.065328 2.799977 9.757810 31 C 11.259727 6.621172 13.324543 4.229256 10.837062 32 H 4.794833 4.235886 4.841733 5.688578 5.922451 33 H 3.252361 3.764118 6.105015 4.580783 3.887727 34 H 2.648849 4.459153 5.152740 5.927755 4.131731 35 H 6.298038 4.864043 5.739787 4.855322 6.446912 36 H 5.964623 5.803993 4.337258 6.372017 6.411041 37 H 6.875166 4.702335 5.954265 5.378798 7.495199 38 H 3.676530 5.578214 5.086708 5.514818 3.138915 39 H 4.574339 7.202070 3.376877 7.304539 4.135084 40 H 4.612965 8.512983 2.163377 9.950802 5.907857 41 H 5.540612 9.384136 2.145529 9.744867 5.232629 42 H 1.080805 6.891300 4.799892 8.200876 3.147107 43 H 7.560201 1.081076 9.794801 2.946591 8.434233 44 H 3.132076 8.475678 5.778777 8.555206 1.081067 45 H 9.111697 2.745392 11.316581 2.163512 9.562236 46 H 7.258031 4.022661 8.734269 2.146587 6.942377 47 H 10.845760 5.084064 13.141090 3.409975 10.917011 48 H 9.366055 5.891499 11.014410 3.410213 8.734644 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812629 6.127967 8.077158 7.506248 8.384047 33 H 5.692835 4.836623 6.776292 6.072271 6.942398 34 H 6.976412 6.361817 8.189925 7.671547 8.499664 35 H 6.175513 4.653162 7.112681 5.833075 6.969410 36 H 7.656987 6.333583 8.709468 7.566448 8.673580 37 H 6.515650 5.584468 7.613280 6.829154 7.753754 38 H 6.857547 5.123432 7.696287 6.194143 7.411257 39 H 8.699356 6.870711 9.568414 7.934345 9.231988 40 H 11.136053 10.171212 12.359096 11.493725 12.526815 41 H 11.131781 9.360252 12.045736 10.422737 11.726781 42 H 9.237766 8.468674 10.358256 9.676435 10.560775 43 H 2.933859 4.309155 4.265562 5.311132 5.296181 44 H 9.732503 8.151800 10.447820 8.987481 10.109513 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150551 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254318 3.315312 0.000000 34 H 9.860563 2.586414 1.779276 0.000000 35 H 8.209485 3.061821 4.262401 4.716026 0.000000 36 H 9.948449 2.505692 4.735634 4.530747 1.776280 37 H 9.061016 2.487798 4.900108 4.856849 1.774644 38 H 8.573005 4.032779 2.551118 3.470923 3.471068 39 H 10.371388 4.285235 4.506255 4.628186 3.475857 40 H 13.875751 4.519559 6.127138 4.669929 6.483466 41 H 12.857393 5.783726 6.574138 6.173506 5.530224 42 H 11.839565 4.719937 3.649176 2.548087 6.703200 43 H 6.631091 5.175624 4.582818 5.225086 5.926551 44 H 11.093457 6.855926 4.776514 5.183204 7.044358 45 H 4.584413 6.847280 5.922249 7.009752 6.633293 46 H 4.601479 5.550365 4.326348 5.843832 3.811761 47 H 2.671109 8.960849 7.679324 9.041081 8.128097 48 H 2.673002 8.033467 6.550662 8.193967 6.060827 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968041 4.812839 0.000000 39 H 3.090801 4.641434 2.413443 0.000000 40 H 5.004392 6.210149 6.009136 4.953679 0.000000 41 H 4.483355 6.254674 4.749599 2.504938 4.301251 42 H 6.199541 7.013003 4.499670 5.237228 4.204100 43 H 6.850911 5.680143 6.555625 8.257514 9.355007 44 H 7.085542 8.241593 3.658948 4.495534 6.698032 45 H 7.966157 6.713285 7.401878 9.220408 11.195451 46 H 5.504470 4.984643 4.192106 5.839709 9.393578 47 H 9.695158 8.521317 8.735846 10.632247 13.276069 48 H 7.813699 7.251141 6.270364 7.896643 11.817915 41 42 43 44 45 41 H 0.000000 42 H 6.003689 0.000000 43 H 10.426751 7.554460 0.000000 44 H 5.441006 4.163721 9.271367 0.000000 45 H 11.588568 9.308037 2.291562 10.231705 0.000000 46 H 8.329003 7.866843 4.771080 7.348453 4.296628 47 H 13.103844 11.201888 4.726093 11.404320 2.462558 48 H 10.348266 10.060839 6.330366 8.927347 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864654 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3644528273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3101089708 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3617 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3617 233. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000179 -0.000000107 -0.000000443 2 9 0.000000343 -0.000000306 0.000000310 3 9 -0.000000131 0.000000917 0.000000941 4 8 0.000000197 0.000000581 0.000000318 5 7 0.000000457 -0.000000072 0.000000853 6 7 0.000000064 0.000000323 -0.000000718 7 7 -0.000000179 0.000000026 0.000000733 8 7 -0.000000122 -0.000000398 0.000001374 9 7 -0.000000087 -0.000000101 -0.000001151 10 6 0.000000004 0.000000233 -0.000000018 11 6 -0.000000107 -0.000000082 -0.000000263 12 6 0.000000213 -0.000000342 0.000000545 13 6 -0.000000214 0.000000269 0.000000554 14 6 -0.000000301 0.000000297 -0.000000680 15 6 0.000000112 -0.000000935 -0.000000406 16 6 -0.000000065 0.000000169 0.000000366 17 6 -0.000000461 0.000000720 0.000000384 18 6 0.000000094 -0.000000308 -0.000000661 19 6 0.000000046 0.000000296 0.000000653 20 6 -0.000000231 0.000000959 0.000000737 21 6 0.000000364 0.000000074 0.000001561 22 6 0.000000356 -0.000001394 -0.000000850 23 6 -0.000000462 0.000000679 0.000000579 24 6 0.000000004 -0.000000345 -0.000000790 25 6 0.000000857 0.000000713 0.000001774 26 6 0.000000021 -0.000000784 -0.000000950 27 6 -0.000000101 -0.000000106 -0.000000588 28 6 0.000000233 -0.000000598 -0.000001082 29 6 -0.000000228 0.000000021 -0.000000793 30 6 -0.000000097 -0.000000270 -0.000000970 31 6 -0.000000252 -0.000000238 -0.000000945 32 1 -0.000000041 -0.000000132 -0.000000294 33 1 0.000000328 -0.000000395 0.000000348 34 1 0.000000431 -0.000000482 0.000000447 35 1 -0.000000433 0.000000452 -0.000000573 36 1 -0.000000400 0.000000498 -0.000000483 37 1 -0.000000336 0.000000173 -0.000000883 38 1 -0.000000122 0.000000361 0.000000613 39 1 -0.000000494 0.000000866 0.000000480 40 1 0.000000024 0.000000140 0.000000609 41 1 -0.000000514 0.000001247 0.000000803 42 1 0.000000562 -0.000000439 0.000001213 43 1 0.000000409 -0.000001274 -0.000000868 44 1 0.000000128 0.000000527 0.000001686 45 1 0.000000298 -0.000001007 -0.000001155 46 1 -0.000000221 0.000000156 -0.000000454 47 1 0.000000188 -0.000000874 -0.000001270 48 1 -0.000000308 0.000000291 -0.000000593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001774 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000101 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= 1.36D-11 DEPred=-2.39D-11 R=-5.70D-01 Trust test=-5.70D-01 RLast= 8.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-2.26558882D-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= 2.19664428D-03 Quartic linear search produced a step of -0.66619. Iteration 1 RMS(Cart)= 0.00002058 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 -0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 -0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 0.00000 0.00000 -0.00000 0.00000 2.56084 R4 2.53439 -0.00000 -0.00000 0.00000 -0.00000 2.53439 R5 2.65942 0.00000 -0.00000 0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 -0.00000 0.00000 -0.00000 1.84523 R7 2.55202 0.00000 -0.00000 0.00000 0.00000 2.55202 R8 2.72854 -0.00000 -0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 -0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 -0.00000 0.00000 2.44935 R11 2.59875 -0.00000 -0.00000 0.00000 0.00000 2.59875 R12 2.50164 -0.00000 -0.00000 0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 -0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 -0.00000 0.00000 2.19797 R16 2.94195 -0.00000 -0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 -0.00000 -0.00000 0.00000 0.00000 2.92833 R18 2.89452 0.00000 0.00000 -0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 0.00000 2.83886 R21 2.06981 0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 0.00000 0.00000 -0.00000 0.00000 2.06479 R23 2.05781 0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 0.00000 0.00000 -0.00000 0.00000 2.63763 R26 2.06146 -0.00000 -0.00000 0.00000 -0.00000 2.06146 R27 2.06595 0.00000 -0.00000 0.00000 -0.00000 2.06595 R28 2.06574 0.00000 0.00000 -0.00000 0.00000 2.06574 R29 2.61837 0.00000 -0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 -0.00000 -0.00000 0.00000 -0.00000 2.62991 R31 2.04929 -0.00000 -0.00000 0.00000 -0.00000 2.04929 R32 2.59496 0.00000 -0.00000 0.00000 0.00000 2.59496 R33 2.77375 -0.00000 -0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 0.00000 0.00000 -0.00000 0.00000 2.04808 R36 2.62288 -0.00000 -0.00000 0.00000 0.00000 2.62288 R37 2.04954 -0.00000 -0.00000 0.00000 -0.00000 2.04954 R38 2.04242 0.00000 0.00000 -0.00000 0.00000 2.04242 R39 2.04294 -0.00000 -0.00000 0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 -0.00000 0.00000 0.00000 2.65114 R41 2.65149 -0.00000 -0.00000 0.00000 -0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 0.00000 -0.00000 0.00000 2.61881 R44 2.05148 -0.00000 -0.00000 0.00000 -0.00000 2.05148 R45 2.61995 0.00000 -0.00000 0.00000 -0.00000 2.61995 R46 2.05021 -0.00000 -0.00000 0.00000 -0.00000 2.05021 R47 2.65100 0.00000 -0.00000 0.00000 0.00000 2.65100 R48 2.05093 -0.00000 -0.00000 0.00000 -0.00000 2.05093 R49 2.64942 0.00000 -0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 -0.00000 0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 -0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 -0.00000 -0.00000 0.00000 0.00000 1.56047 A2 1.86151 -0.00000 -0.00000 0.00000 -0.00000 1.86151 A3 2.09060 0.00000 0.00000 -0.00000 -0.00000 2.09059 A4 1.91176 0.00000 -0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 -0.00000 -0.00000 -0.00000 -0.00000 2.26832 A6 1.95702 -0.00000 -0.00000 0.00000 -0.00000 1.95702 A7 1.78985 -0.00000 0.00000 -0.00000 0.00000 1.78985 A8 1.78952 0.00000 -0.00000 0.00000 -0.00000 1.78952 A9 1.87889 0.00000 0.00000 -0.00000 0.00000 1.87889 A10 1.90030 -0.00000 -0.00000 0.00000 -0.00000 1.90030 A11 1.93689 0.00000 0.00000 -0.00000 0.00000 1.93689 A12 1.92264 -0.00000 -0.00000 0.00000 -0.00000 1.92264 A13 1.90726 -0.00000 -0.00000 0.00000 -0.00000 1.90726 A14 1.91757 0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 0.00000 0.00000 -0.00000 0.00000 1.93940 A16 1.94453 -0.00000 -0.00000 0.00000 -0.00000 1.94453 A17 1.85756 -0.00000 -0.00000 0.00000 -0.00000 1.85756 A18 1.92505 0.00000 -0.00000 -0.00000 -0.00000 1.92505 A19 1.91038 -0.00000 0.00000 -0.00000 0.00000 1.91038 A20 1.88470 0.00000 0.00000 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-0.00158 D100 3.13945 -0.00000 -0.00000 -0.00000 -0.00000 3.13945 D101 -3.12983 -0.00000 -0.00000 -0.00000 -0.00000 -3.12983 D102 0.02596 -0.00000 -0.00000 -0.00000 -0.00000 0.02595 D103 0.00896 0.00000 -0.00000 -0.00000 -0.00000 0.00896 D104 -3.11844 0.00000 -0.00000 -0.00000 -0.00000 -3.11844 D105 3.13140 0.00000 0.00000 -0.00000 0.00000 3.13140 D106 -0.00692 0.00000 0.00000 0.00000 0.00000 -0.00692 D107 -0.00746 0.00000 0.00000 0.00000 0.00000 -0.00746 D108 3.13740 -0.00000 0.00000 0.00000 0.00000 3.13741 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13922 0.00000 -0.00000 0.00000 -0.00000 -3.13922 D111 3.12324 -0.00000 0.00000 0.00000 0.00000 3.12324 D112 -0.01164 -0.00000 0.00000 0.00000 0.00000 -0.01164 D113 0.00137 -0.00000 -0.00000 0.00000 -0.00000 0.00137 D114 -3.13818 -0.00000 -0.00000 0.00000 -0.00000 -3.13818 D115 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D116 0.00008 0.00000 -0.00000 -0.00000 -0.00000 0.00007 D117 -0.00189 0.00000 0.00000 -0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 -0.00000 0.00000 -3.14053 D119 3.13304 -0.00000 0.00000 0.00000 0.00000 3.13304 D120 -0.00560 0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00336 0.00000 -0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 -0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.343215D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664387 2.622768 2 9 0 -3.555856 -0.969136 1.768334 3 9 0 -6.961808 -0.892986 -1.449297 4 8 0 -0.770954 0.251604 -1.224657 5 7 0 -2.109169 1.983783 0.749154 6 7 0 1.548946 -1.080072 0.259549 7 7 0 -1.832924 2.689723 -0.368480 8 7 0 -3.694827 3.487527 0.625660 9 7 0 8.590537 0.979976 -1.725814 10 6 0 -1.492861 -0.226079 -0.115073 11 6 0 -0.877927 -1.596624 0.293741 12 6 0 -1.355133 0.789132 1.047536 13 6 0 -2.971500 -0.419446 -0.464914 14 6 0 -0.803464 -2.546273 -0.903100 15 6 0 0.481909 -1.425981 0.908978 16 6 0 -3.932428 -0.776909 0.480842 17 6 0 -3.422344 -0.231620 -1.772449 18 6 0 2.645812 -0.977205 1.082635 19 6 0 -5.275402 -0.941799 0.182401 20 6 0 -4.759807 -0.387366 -2.124199 21 6 0 -3.227296 2.461602 1.316818 22 6 0 2.399121 -1.256203 2.404361 23 6 0 -5.667101 -0.739844 -1.134737 24 6 0 3.931037 -0.573823 0.499591 25 6 0 -2.812055 3.580255 -0.395600 26 6 0 5.129828 -0.655446 1.223762 27 6 0 3.964133 -0.089760 -0.816954 28 6 0 6.329467 -0.255652 0.656735 29 6 0 5.158997 0.311255 -1.394575 30 6 0 6.349586 0.232036 -0.658461 31 6 0 7.584887 0.644206 -1.247519 32 1 0 -1.542630 -2.019849 1.054482 33 1 0 -0.300456 1.052198 1.158498 34 1 0 -1.726040 0.385124 1.988286 35 1 0 -0.126061 -2.143084 -1.657140 36 1 0 -1.792343 -2.676696 -1.350656 37 1 0 -0.432887 -3.524747 -0.586520 38 1 0 -0.969629 1.204772 -1.298555 39 1 0 -2.689629 0.037803 -2.525141 40 1 0 -5.988799 -1.215305 0.951083 41 1 0 -5.101271 -0.239675 -3.142961 42 1 0 -3.649772 2.040193 2.217965 43 1 0 3.081135 -1.233108 3.242841 44 1 0 -2.880770 4.322626 -1.178460 45 1 0 5.131361 -1.046972 2.236295 46 1 0 3.035156 -0.032152 -1.374394 47 1 0 7.254499 -0.322832 1.220376 48 1 0 5.179393 0.688037 -2.412258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443496 0.000000 3 F 8.753989 4.686091 0.000000 4 O 4.558922 4.266601 6.299780 0.000000 5 N 4.998833 3.442581 6.054510 2.947406 0.000000 6 N 2.562469 5.324260 8.682631 3.059112 4.796742 7 N 5.879782 4.574026 6.348970 2.793787 1.350469 8 N 7.090675 4.602919 5.845298 4.737500 2.188791 9 N 9.348452 12.788393 15.667160 9.403148 11.028002 10 C 3.819706 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120812 6.367644 2.394352 3.813486 12 C 3.595582 2.907617 6.363842 2.406878 1.443882 13 C 4.992524 2.372978 4.137125 2.422793 2.827205 14 C 3.952140 4.147237 6.399757 2.816481 4.995620 15 C 1.750776 4.153402 7.826523 2.989374 4.285525 16 C 5.224043 1.355136 3.593890 3.736507 3.319290 17 C 6.226582 3.619240 3.615195 2.750173 3.604292 18 C 2.538183 6.239466 9.936002 4.302076 5.611463 19 C 6.539890 2.339395 2.347080 4.867656 4.348019 20 C 7.383137 4.115795 2.357955 4.138648 4.572132 21 C 5.877049 3.475886 5.731599 4.168550 1.341924 22 C 1.713894 5.995723 10.129640 5.049022 5.793264 23 C 7.492606 3.596909 1.341143 4.996330 4.860666 24 C 3.977812 7.603917 11.070416 5.075735 6.564124 25 C 7.021216 5.092427 6.191980 3.991660 2.086440 26 C 4.708228 8.708391 12.385852 6.452652 7.719706 27 C 4.964740 8.000454 10.973660 4.764850 6.605852 28 C 6.082118 9.973181 13.472177 7.362943 8.731220 29 C 6.284175 9.359063 12.180603 5.932684 7.760101 30 C 6.762410 10.268882 13.382239 7.143042 8.752174 31 C 8.187733 11.653944 14.629081 8.365090 9.987788 32 H 2.799489 2.380475 6.075049 3.308996 4.055029 33 H 3.259623 3.880119 7.413362 2.557684 2.075297 34 H 3.275448 2.287057 6.392481 3.354552 2.058628 35 H 4.394586 4.987537 6.952221 2.517431 5.172428 36 H 4.823998 3.969110 5.469435 3.103877 5.121489 37 H 3.893222 4.672197 7.092063 3.844780 5.910826 38 H 5.153864 4.562922 6.350553 0.976454 2.469519 39 H 6.420446 4.494241 4.502813 2.327720 3.852892 40 H 6.956527 2.578316 2.610068 5.840512 5.032542 41 H 8.336566 5.200119 2.599406 4.761605 5.389341 42 H 5.765101 3.044183 5.746471 4.830973 2.129330 43 H 2.451459 6.803933 11.090201 6.082886 6.595918 44 H 7.966707 6.094431 6.628034 4.585486 3.127499 45 H 4.442547 8.700160 12.643260 6.964324 7.988889 46 H 4.885521 7.361802 10.034238 3.819609 5.919252 47 H 6.788877 10.843512 14.476036 8.409284 9.655093 48 H 7.107346 9.824875 12.281519 6.083379 8.049636 6 7 8 9 10 6 N 0.000000 7 N 5.103217 0.000000 8 N 6.963774 2.256432 0.000000 9 N 7.600623 10.649608 12.757249 0.000000 10 C 3.181547 2.946482 4.380435 10.282217 0.000000 11 C 2.481473 4.441095 5.821828 10.018447 1.556813 12 C 3.542389 2.417774 3.596315 10.326871 1.549607 13 C 4.625550 3.312489 4.120314 11.714477 1.531715 14 C 3.005882 5.362952 6.863223 10.067698 2.545497 15 C 1.296140 4.891765 6.455072 8.858929 2.527482 16 C 5.494210 4.140869 4.273505 12.836691 2.570995 17 C 5.437151 3.609935 4.433647 12.073917 2.543586 18 C 1.375198 5.967510 7.768292 6.859862 4.373479 19 C 6.826185 5.034091 4.723730 14.127943 3.861135 20 C 6.779562 4.595396 4.869364 13.426095 3.838689 21 C 6.039351 2.199213 1.322424 12.292844 3.504598 22 C 2.313879 6.416322 7.924831 7.771259 4.749340 23 C 7.357386 5.200961 4.985934 14.373149 4.327580 24 C 2.447093 6.680384 8.640848 5.392371 5.469681 25 C 6.416090 1.323813 1.353091 11.770728 4.038211 26 C 3.732657 7.887034 9.767112 4.832299 6.770292 27 C 2.823598 6.444574 8.575417 4.834664 5.503636 28 C 4.867320 8.737902 10.700412 3.509382 7.860368 29 C 4.207658 7.456336 9.620824 3.511748 6.795077 30 C 5.060684 8.548556 10.636608 2.592396 7.874588 31 C 6.455771 9.677398 11.782412 1.163117 9.189415 32 H 3.327603 4.928403 5.928493 10.927492 2.141950 33 H 2.962259 2.713228 4.211472 9.347419 2.162824 34 H 3.982570 3.298021 3.918900 10.980899 2.202739 35 H 2.758504 5.284889 7.046350 9.259444 2.814431 36 H 4.038091 5.455710 6.747067 11.014363 2.760775 37 H 3.258823 6.373954 7.828258 10.149517 3.496716 38 H 3.740511 1.953304 4.042311 9.572349 1.929180 39 H 5.193232 3.523891 4.778971 11.347632 2.703758 40 H 7.570608 5.853357 5.242599 14.984729 4.725327 41 H 7.517228 5.192418 5.483851 13.818880 4.710510 42 H 6.371665 3.226844 2.152265 12.903589 3.902732 43 H 3.357239 7.251085 8.663008 7.742015 5.762911 44 H 7.132980 2.102480 2.148238 11.960928 4.873171 45 H 4.091738 8.321599 10.052732 5.636731 7.076943 46 H 2.444735 5.667334 7.853727 5.657752 4.703875 47 H 5.835233 9.704701 11.608629 3.487455 8.849243 48 H 4.841995 7.573399 9.788661 3.491753 7.115592 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529643 3.903106 3.068514 0.000000 15 C 1.502261 2.881084 3.850549 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851799 4.482295 17 C 3.550554 3.642473 1.395775 3.601655 4.884643 18 C 3.663710 4.373642 5.853222 4.278157 2.216762 19 C 4.447357 4.371852 2.449455 4.873487 5.823141 20 C 4.730511 4.799568 2.439733 4.669541 6.144466 21 C 4.799523 2.524810 3.397122 5.990143 5.388677 22 C 3.912754 4.485398 6.146257 4.781227 2.437355 23 C 5.070583 5.068841 2.795994 5.193439 6.515971 24 C 4.920836 5.486482 6.971307 5.317292 3.576347 25 C 5.569212 3.463471 4.003478 6.467328 6.133068 26 C 6.151737 6.646246 8.278819 6.580481 4.721861 27 C 5.191322 5.704679 6.952384 5.363941 4.109771 28 C 7.340061 7.765139 9.369788 7.652368 5.968855 29 C 6.552470 6.973246 8.216032 6.630079 5.495407 30 C 7.515826 7.910973 9.345831 7.677563 6.295675 31 C 8.889096 9.231048 10.638663 8.981215 7.706391 32 H 1.095297 2.815239 2.628978 2.157687 2.114854 33 H 2.845617 1.092639 3.454805 4.177582 2.610695 34 H 2.741915 1.088946 2.866477 4.219519 3.052874 35 H 2.160986 4.174180 3.533958 1.090877 2.732916 36 H 2.169506 4.237267 2.696318 1.093251 3.441287 37 H 2.165775 4.704278 4.012760 1.093144 2.734627 38 H 3.223606 2.413610 2.709342 3.775491 3.728408 39 H 3.728231 3.887080 2.129099 3.586932 4.898416 40 H 5.167061 5.049548 3.426738 5.665436 6.474274 41 H 5.611494 5.714215 3.426394 5.367356 6.999816 42 H 4.961068 2.863638 3.702393 6.235237 5.549648 43 H 4.950102 5.346896 7.144501 5.831238 3.498585 44 H 6.419990 4.446145 4.796314 7.181420 6.979362 45 H 6.339335 6.845366 8.564267 6.879378 4.850033 46 H 4.532380 5.080836 6.087452 4.612800 3.698056 47 H 8.283571 8.682863 10.364391 8.624594 6.868908 48 H 7.016640 7.394622 8.453150 6.966556 6.129115 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608746 6.747587 0.000000 19 C 1.385581 2.785608 7.972284 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418190 4.103055 6.809819 4.130954 4.722902 22 C 6.634619 7.237746 1.373191 7.995891 8.515455 23 C 2.370772 2.388284 8.606835 1.388909 1.387969 24 C 7.866110 7.703992 1.467808 9.219248 9.080188 25 C 4.583477 4.098604 7.262503 5.181808 4.745925 26 C 9.093469 9.071745 2.508741 10.461130 10.444405 27 C 8.031944 7.449372 2.476685 9.332400 8.826358 28 C 10.276631 10.049843 3.777743 11.634809 11.433413 29 C 9.346406 8.606795 3.756700 10.627026 9.970110 30 C 10.394027 9.846145 4.267508 11.714320 11.222774 31 C 11.732662 11.054491 5.696758 13.036377 12.418703 32 H 2.754106 3.837008 4.316358 3.981998 4.808247 33 H 4.122629 4.470439 3.578370 5.447832 5.721385 34 H 2.913908 4.171444 4.667894 4.197609 5.168463 35 H 4.574476 3.812148 4.068037 5.598456 4.977177 36 H 3.397578 2.968705 5.339138 4.182324 3.826910 37 H 4.575660 4.603039 4.330639 5.541915 5.561462 38 H 3.983904 2.881599 4.847938 5.033953 4.193095 39 H 3.353242 1.084438 6.520216 3.869964 2.151084 40 H 2.154526 3.869361 8.638896 1.083796 3.413688 41 H 3.845355 2.167294 8.855332 3.403135 1.084567 42 H 3.321680 4.597419 7.073050 3.959605 5.097020 43 H 7.551611 8.273534 2.218441 8.904093 9.539433 44 H 5.464845 4.624639 7.983976 5.941412 5.158414 45 H 9.236169 9.481598 2.741122 10.608028 10.829782 46 H 7.248710 6.472831 2.661148 8.503908 7.838994 47 H 11.220537 11.088747 4.656949 12.588048 12.471323 48 H 9.671680 8.674389 4.626699 10.894557 10.001359 21 22 23 24 25 21 C 0.000000 22 C 6.830915 0.000000 23 C 4.712964 8.823593 0.000000 24 C 7.818146 2.537824 9.737702 0.000000 25 C 2.087147 7.641169 5.230762 7.970385 0.000000 26 C 8.919987 3.035042 11.051847 1.402920 9.145327 27 C 7.923325 3.766526 9.658378 1.403105 7.717725 28 C 9.957455 4.416210 12.139253 2.424540 9.969405 29 C 9.072241 4.950328 10.880107 2.424689 8.673061 30 C 10.029426 5.215545 12.065329 2.799978 9.757835 31 C 11.259754 6.621174 13.324545 4.229257 10.837092 32 H 4.794823 4.235886 4.841731 5.688578 5.922444 33 H 3.252365 3.764121 6.105016 4.580791 3.887727 34 H 2.648849 4.459151 5.152746 5.927757 4.131731 35 H 6.298034 4.864041 5.739783 4.855318 6.446911 36 H 5.964614 5.803992 4.337253 6.372014 6.411036 37 H 6.875158 4.702333 5.954261 5.378793 7.495195 38 H 3.676528 5.578213 5.086710 5.514822 3.138914 39 H 4.574334 7.202070 3.376877 7.304540 4.135082 40 H 4.612951 8.512984 2.163377 9.950804 5.907847 41 H 5.540605 9.384135 2.145529 9.744866 5.232625 42 H 1.080805 6.891304 4.799879 8.200887 3.147107 43 H 7.560209 1.081076 9.794802 2.946593 8.434241 44 H 3.132076 8.475682 5.778768 8.555220 1.081067 45 H 9.111678 2.745388 11.316579 2.163513 9.562216 46 H 7.258081 4.022664 8.734274 2.146586 6.942435 47 H 10.845756 5.084063 13.141089 3.409975 10.917005 48 H 9.366108 5.891502 11.014416 3.410213 8.734706 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812631 6.127965 8.077159 7.506246 8.384047 33 H 5.692829 4.836652 6.776291 6.072299 6.942412 34 H 6.976403 6.361835 8.189921 7.671566 8.499673 35 H 6.175519 4.653144 7.112684 5.833057 6.969402 36 H 7.656993 6.333569 8.709470 7.566433 8.673573 37 H 6.515659 5.584445 7.613284 6.829131 7.753743 38 H 6.857541 5.123452 7.696285 6.194162 7.411265 39 H 8.699355 6.870715 9.568414 7.934348 9.231989 40 H 11.136053 10.171218 12.359096 11.493731 12.526819 41 H 11.131780 9.360252 12.045734 10.422738 11.726780 42 H 9.237764 8.468706 10.358260 9.676470 10.560797 43 H 2.933857 4.309161 4.265563 5.311139 5.296185 44 H 9.732500 8.151842 10.447825 8.987528 10.109540 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395080 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254333 3.315311 0.000000 34 H 9.860574 2.586411 1.779276 0.000000 35 H 8.209476 3.061822 4.262401 4.716026 0.000000 36 H 9.948441 2.505692 4.735634 4.530747 1.776280 37 H 9.061004 2.487798 4.900108 4.856847 1.774644 38 H 8.573015 4.032778 2.551114 3.470922 3.471071 39 H 10.371389 4.285235 4.506255 4.628191 3.475856 40 H 13.875756 4.519558 6.127140 4.669934 6.483464 41 H 12.857392 5.783725 6.574139 6.173512 5.530220 42 H 11.839591 4.719924 3.649180 2.548088 6.703192 43 H 6.631095 5.175623 4.582824 5.225085 5.926549 44 H 11.093490 6.855920 4.776515 5.183204 7.044357 45 H 4.584412 6.847286 5.922229 7.009732 6.633309 46 H 4.601479 5.550361 4.326392 5.843862 3.811728 47 H 2.671109 8.960852 7.679316 9.041071 8.128105 48 H 2.673002 8.033463 6.550700 8.193995 6.060800 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968044 4.812841 0.000000 39 H 3.090799 4.641433 2.413448 0.000000 40 H 5.004389 6.210146 6.009136 4.953679 0.000000 41 H 4.483350 6.254670 4.749603 2.504938 4.301250 42 H 6.199527 7.012991 4.499668 5.237222 4.204083 43 H 6.850909 5.680138 6.555626 8.257514 9.355009 44 H 7.085537 8.241589 3.658947 4.495531 6.698021 45 H 7.966172 6.713308 7.401864 9.220406 11.195449 46 H 5.504446 4.984605 4.192140 5.839715 9.393586 47 H 9.695166 8.521328 8.735838 10.632245 13.276068 48 H 7.813677 7.251108 6.270393 7.896648 11.817923 41 42 43 44 45 41 H 0.000000 42 H 6.003680 0.000000 43 H 10.426751 7.554468 0.000000 44 H 5.441000 4.163721 9.271376 0.000000 45 H 11.588566 9.308019 2.291551 10.231685 0.000000 46 H 8.329005 7.866888 4.771087 7.348514 4.296628 47 H 13.103842 11.201884 4.726091 11.404314 2.462557 48 H 10.348267 10.060887 6.330374 8.927414 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864661 0.0631279 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3647407903 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3103968767 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-75410.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 -0.000000 -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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3186 2895. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1461 484. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000294 -0.000000904 -0.000000472 2 9 0.000000269 -0.000000298 0.000000442 3 9 -0.000000248 0.000000905 0.000000906 4 8 -0.000000128 0.000000408 0.000000192 5 7 0.000000331 -0.000000160 0.000000718 6 7 0.000000078 -0.000000206 -0.000000524 7 7 0.000000052 0.000000284 0.000001020 8 7 0.000000328 0.000000149 0.000001517 9 7 -0.000000218 -0.000000134 -0.000001081 10 6 0.000000003 0.000000195 0.000000241 11 6 -0.000000049 -0.000000003 -0.000000365 12 6 0.000000337 -0.000000246 0.000000438 13 6 -0.000000017 0.000000342 0.000000303 14 6 -0.000000317 0.000000286 -0.000000600 15 6 0.000000152 -0.000000230 -0.000000510 16 6 0.000000040 0.000000132 0.000000453 17 6 -0.000000444 0.000000743 0.000000360 18 6 0.000000017 -0.000000578 -0.000000762 19 6 -0.000000205 0.000000303 0.000000513 20 6 -0.000000327 0.000000925 0.000000763 21 6 0.000000374 -0.000000086 0.000001383 22 6 0.000000280 -0.000000794 -0.000000755 23 6 -0.000000154 0.000000748 0.000000619 24 6 -0.000000034 -0.000000428 -0.000000823 25 6 0.000000321 0.000000205 0.000001574 26 6 0.000000267 -0.000000766 -0.000000995 27 6 -0.000000099 0.000000027 -0.000000699 28 6 0.000000149 -0.000000557 -0.000001313 29 6 -0.000000016 0.000000008 -0.000000606 30 6 -0.000000032 -0.000000258 -0.000000975 31 6 -0.000000380 -0.000000265 -0.000000914 32 1 -0.000000017 -0.000000217 -0.000000276 33 1 0.000000270 -0.000000333 0.000000388 34 1 0.000000319 -0.000000493 0.000000434 35 1 -0.000000407 0.000000478 -0.000000573 36 1 -0.000000408 0.000000503 -0.000000465 37 1 -0.000000329 0.000000173 -0.000000924 38 1 -0.000000117 0.000000436 0.000000556 39 1 -0.000000418 0.000000891 0.000000506 40 1 0.000000081 0.000000132 0.000000674 41 1 -0.000000497 0.000001247 0.000000822 42 1 0.000000470 -0.000000432 0.000001267 43 1 0.000000451 -0.000001148 -0.000000829 44 1 0.000000117 0.000000514 0.000001753 45 1 0.000000289 -0.000001057 -0.000001091 46 1 -0.000000204 0.000000159 -0.000000467 47 1 0.000000136 -0.000000901 -0.000001244 48 1 -0.000000362 0.000000302 -0.000000577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001753 RMS 0.000000592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000045 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=-2.34D-11 R=-1.16D-01 Trust test=-1.16D-01 RLast= 7.73D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-2.30288579D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664418D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002414 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 -0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 -0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 -0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 -0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59496 0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 -0.00000 0.00000 -0.00000 -0.00000 1.86151 A3 2.09059 -0.00000 0.00000 0.00000 0.00000 2.09060 A4 1.91176 -0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 -0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 0.00000 0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 -0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 0.00000 0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 -0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 0.00000 0.00000 0.00000 0.00000 1.93689 A12 1.92264 0.00000 0.00000 -0.00000 -0.00000 1.92264 A13 1.90726 -0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 0.00000 0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 -0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 -0.00000 0.00000 -0.00000 -0.00000 1.91038 A20 1.88470 -0.00000 0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 -0.00000 0.00000 0.00000 0.00000 1.91835 A22 1.90272 0.00000 0.00000 -0.00000 -0.00000 1.90272 A23 1.88349 0.00000 0.00000 -0.00000 -0.00000 1.88349 A24 1.89623 0.00000 0.00000 0.00000 0.00000 1.89623 A25 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90749 -0.00000 0.00000 0.00000 0.00000 1.90749 A27 2.14424 -0.00000 0.00000 -0.00000 -0.00000 2.14424 A28 2.10457 0.00000 0.00000 0.00000 0.00000 2.10457 A29 2.03435 -0.00000 0.00000 0.00000 0.00000 2.03435 A30 1.91942 -0.00000 0.00000 -0.00000 -0.00000 1.91942 A31 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A32 1.92369 -0.00000 0.00000 0.00000 0.00000 1.92369 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89705 0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A38 2.17768 0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04553 0.00000 0.00000 -0.00000 -0.00000 2.04553 A41 2.15577 -0.00000 0.00000 -0.00000 -0.00000 2.15577 A42 2.13192 0.00000 0.00000 -0.00000 -0.00000 2.13191 A43 2.05488 -0.00000 0.00000 -0.00000 -0.00000 2.05488 A44 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637 A45 2.00160 0.00000 0.00000 0.00000 0.00000 2.00160 A46 2.07282 -0.00000 0.00000 0.00000 0.00000 2.07282 A47 2.20865 -0.00000 0.00000 -0.00000 -0.00000 2.20865 A48 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 A49 2.11211 -0.00000 0.00000 -0.00000 -0.00000 2.11211 A50 2.12194 0.00000 0.00000 0.00000 0.00000 2.12194 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12322 -0.00000 0.00000 0.00000 0.00000 2.12322 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 1.92807 -0.00000 0.00000 -0.00000 -0.00000 1.92807 A55 2.14073 0.00000 0.00000 0.00000 0.00000 2.14073 A56 2.21437 0.00000 0.00000 -0.00000 -0.00000 2.21437 A57 1.92199 0.00000 0.00000 -0.00000 -0.00000 1.92199 A58 2.11025 -0.00000 0.00000 0.00000 0.00000 2.11025 A59 2.25088 -0.00000 0.00000 -0.00000 -0.00000 2.25088 A60 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 A61 2.08615 -0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A63 2.12607 0.00000 0.00000 -0.00000 -0.00000 2.12607 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.07631 -0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 0.00000 0.00000 0.00000 0.00000 2.00532 A67 2.12209 -0.00000 0.00000 0.00000 0.00000 2.12209 A68 2.15574 -0.00000 0.00000 -0.00000 -0.00000 2.15574 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 0.00000 0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07171 -0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 0.00000 0.00000 0.00000 0.00000 2.10427 A75 2.09013 0.00000 0.00000 -0.00000 -0.00000 2.09013 A76 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A77 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A78 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10278 -0.00000 0.00000 -0.00000 -0.00000 2.10278 A80 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A81 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A82 2.09328 -0.00000 0.00000 0.00000 0.00000 2.09328 A83 2.09586 -0.00000 0.00000 -0.00000 -0.00000 2.09586 A84 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D1 0.00526 0.00000 0.00000 0.00000 0.00000 0.00526 D2 -3.12107 -0.00000 0.00000 0.00000 0.00000 -3.12107 D3 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D4 3.12494 -0.00000 0.00000 -0.00001 -0.00001 3.12494 D5 -2.84355 0.00000 0.00000 0.00000 0.00000 -2.84354 D6 -0.75946 0.00000 0.00000 0.00000 0.00000 -0.75946 D7 1.35325 0.00000 0.00000 0.00000 0.00000 1.35325 D8 3.00371 0.00000 0.00000 0.00001 0.00001 3.00372 D9 0.01494 0.00000 0.00000 -0.00000 -0.00000 0.01494 D10 -1.01661 0.00000 0.00000 0.00000 0.00000 -1.01660 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-0.00000 -0.00560 D121 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 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 0.000024 0.000004 NO Predicted change in Energy=-1.056155D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664389 2.622771 2 9 0 -3.555853 -0.969136 1.768337 3 9 0 -6.961813 -0.892985 -1.449284 4 8 0 -0.770954 0.251587 -1.224665 5 7 0 -2.109160 1.983782 0.749137 6 7 0 1.548944 -1.080079 0.259550 7 7 0 -1.832915 2.689713 -0.368502 8 7 0 -3.694801 3.487544 0.625646 9 7 0 8.590528 0.980005 -1.725802 10 6 0 -1.492861 -0.226087 -0.115078 11 6 0 -0.877929 -1.596631 0.293744 12 6 0 -1.355129 0.789129 1.047526 13 6 0 -2.971502 -0.419452 -0.464913 14 6 0 -0.803468 -2.546286 -0.903093 15 6 0 0.481907 -1.425987 0.908980 16 6 0 -3.932428 -0.776910 0.480846 17 6 0 -3.422349 -0.231629 -1.772448 18 6 0 2.645809 -0.977208 1.082636 19 6 0 -5.275403 -0.941797 0.182409 20 6 0 -4.759813 -0.387372 -2.124194 21 6 0 -3.227277 2.461618 1.316807 22 6 0 2.399119 -1.256201 2.404363 23 6 0 -5.667105 -0.739845 -1.134729 24 6 0 3.931033 -0.573823 0.499593 25 6 0 -2.812036 3.580256 -0.395620 26 6 0 5.129829 -0.655482 1.223751 27 6 0 3.964122 -0.089717 -0.816937 28 6 0 6.329467 -0.255681 0.656726 29 6 0 5.158985 0.311304 -1.394555 30 6 0 6.349580 0.232050 -0.658454 31 6 0 7.584879 0.644228 -1.247509 32 1 0 -1.542632 -2.019852 1.054487 33 1 0 -0.300452 1.052192 1.158489 34 1 0 -1.726039 0.385127 1.988277 35 1 0 -0.126065 -2.143102 -1.657135 36 1 0 -1.792347 -2.676710 -1.350648 37 1 0 -0.432892 -3.524760 -0.586509 38 1 0 -0.969625 1.204757 -1.298566 39 1 0 -2.689634 0.037790 -2.525142 40 1 0 -5.988798 -1.215300 0.951094 41 1 0 -5.101279 -0.239683 -3.142955 42 1 0 -3.649752 2.040219 2.217960 43 1 0 3.081133 -1.233098 3.242843 44 1 0 -2.880747 4.322623 -1.178484 45 1 0 5.131367 -1.047045 2.236269 46 1 0 3.035141 -0.032084 -1.374369 47 1 0 7.254504 -0.322889 1.220356 48 1 0 5.179376 0.688119 -2.412227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443491 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558924 4.266602 6.299780 0.000000 5 N 4.998835 3.442588 6.054510 2.947404 0.000000 6 N 2.562470 5.324255 8.682632 3.059110 4.796735 7 N 5.879783 4.574032 6.348969 2.793784 1.350469 8 N 7.090676 4.602939 5.845317 4.737504 2.188791 9 N 9.348450 12.788382 15.667159 9.403142 11.027974 10 C 3.819708 2.890555 5.668712 1.407305 2.451574 11 C 2.841767 3.120810 6.367646 2.394352 3.813486 12 C 3.595584 2.907619 6.363841 2.406878 1.443882 13 C 4.992524 2.372979 4.137125 2.422793 2.827205 14 C 3.952139 4.147236 6.399761 2.816480 4.995620 15 C 1.750777 4.153397 7.826523 2.989374 4.285522 16 C 5.224040 1.355136 3.593891 3.736508 3.319293 17 C 6.226583 3.619240 3.615195 2.750174 3.604290 18 C 2.538183 6.239460 9.936001 4.302075 5.611454 19 C 6.539887 2.339395 2.347080 4.867657 4.348022 20 C 7.383138 4.115795 2.357955 4.138649 4.572129 21 C 5.877050 3.475905 5.731612 4.168553 1.341924 22 C 1.713894 5.995717 10.129638 5.049023 5.793258 23 C 7.492605 3.596909 1.341144 4.996331 4.860666 24 C 3.977812 7.603910 11.070415 5.075732 6.564111 25 C 7.021217 5.092440 6.191990 3.991662 2.086440 26 C 4.708228 8.708389 12.385853 6.452656 7.719711 27 C 4.964739 8.000440 10.973658 4.764838 6.605812 28 C 6.082118 9.973177 13.472178 7.362944 8.731218 29 C 6.284174 9.359050 12.180602 5.932673 7.760060 30 C 6.762409 10.268873 13.382238 7.143037 8.752152 31 C 8.187731 11.653934 14.629080 8.365084 9.987762 32 H 2.799489 2.380471 6.075049 3.308997 4.055031 33 H 3.259623 3.880118 7.413361 2.557687 2.075297 34 H 3.275452 2.287055 6.392474 3.354552 2.058628 35 H 4.394586 4.987535 6.952227 2.517429 5.172426 36 H 4.823998 3.969110 5.469441 3.103875 5.121490 37 H 3.893221 4.672194 7.092068 3.844779 5.910826 38 H 5.153865 4.562925 6.350555 0.976455 2.469516 39 H 6.420449 4.494241 4.502813 2.327721 3.852888 40 H 6.956522 2.578315 2.610069 5.840513 5.032545 41 H 8.336568 5.200119 2.599406 4.761606 5.389337 42 H 5.765103 3.044206 5.746487 4.830978 2.129330 43 H 2.451460 6.803927 11.090198 6.082885 6.595910 44 H 7.966708 6.094443 6.628046 4.585487 3.127499 45 H 4.442547 8.700162 12.643261 6.964331 7.988911 46 H 4.885519 7.361784 10.034234 3.819587 5.919192 47 H 6.788877 10.843511 14.476038 8.409289 9.655102 48 H 7.107343 9.824858 12.281516 6.083362 8.049580 6 7 8 9 10 6 N 0.000000 7 N 5.103209 0.000000 8 N 6.963767 2.256432 0.000000 9 N 7.600623 10.649578 12.757208 0.000000 10 C 3.181544 2.946481 4.380441 10.282209 0.000000 11 C 2.481472 4.441094 5.821835 10.018448 1.556813 12 C 3.542384 2.417774 3.596316 10.326852 1.549606 13 C 4.625549 3.312489 4.120327 11.714472 1.531716 14 C 3.005885 5.362950 6.863231 10.067708 2.545497 15 C 1.296140 4.891762 6.455071 8.858928 2.527481 16 C 5.494207 4.140872 4.273523 12.836684 2.570995 17 C 5.437153 3.609931 4.433658 12.073916 2.543586 18 C 1.375197 5.967502 7.768281 6.859861 4.373476 19 C 6.826184 5.034094 4.723751 14.127938 3.861135 20 C 6.779564 4.595393 4.869378 13.426095 3.838689 21 C 6.039345 2.199213 1.322424 12.292809 3.504604 22 C 2.313879 6.416317 7.924822 7.771256 4.749339 23 C 7.357386 5.200960 4.985952 14.373147 4.327580 24 C 2.447093 6.680370 8.640829 5.392370 5.469677 25 C 6.416082 1.323813 1.353091 11.770690 4.038214 26 C 3.732654 7.887040 9.767113 4.832299 6.770294 27 C 2.823602 6.444530 8.575369 4.834663 5.503624 28 C 4.867318 8.737901 10.700404 3.509381 7.860368 29 C 4.207661 7.456291 9.620771 3.511748 6.795065 30 C 5.060684 8.548532 10.636576 2.592396 7.874581 31 C 6.455771 9.677370 11.782374 1.163116 9.189408 32 H 3.327603 4.928403 5.928502 10.927492 2.141950 33 H 2.962251 2.713230 4.211469 9.347399 2.162824 34 H 3.982567 3.298021 3.918900 10.980884 2.202738 35 H 2.758506 5.284885 7.046357 9.259454 2.814431 36 H 4.038093 5.455708 6.747080 11.014372 2.760775 37 H 3.258827 6.373952 7.828267 10.149532 3.496716 38 H 3.740506 1.953300 4.042312 9.572333 1.929180 39 H 5.193234 3.523884 4.778977 11.347633 2.703758 40 H 7.570606 5.853361 5.242622 14.984722 4.725327 41 H 7.517231 5.192413 5.483863 13.818883 4.710510 42 H 6.371660 3.226844 2.152265 12.903556 3.902740 43 H 3.357239 7.251077 8.662994 7.742008 5.762909 44 H 7.132972 2.102480 2.148238 11.960887 4.873174 45 H 4.091731 8.321623 10.052753 5.636731 7.076948 46 H 2.444743 5.667267 7.853659 5.657751 4.703856 47 H 5.835230 9.704711 11.608633 3.487455 8.849246 48 H 4.841999 7.573336 9.788589 3.491752 7.115576 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850549 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482293 17 C 3.550557 3.642471 1.395775 3.601659 4.884645 18 C 3.663709 4.373636 5.853220 4.278158 2.216762 19 C 4.447357 4.371851 2.449456 4.873490 5.823140 20 C 4.730513 4.799565 2.439733 4.669546 6.144468 21 C 4.799529 2.524811 3.397133 5.990151 5.388677 22 C 3.912754 4.485394 6.146255 4.781228 2.437355 23 C 5.070584 5.068839 2.795994 5.193443 6.515971 24 C 4.920836 5.486473 6.971305 5.317296 3.576346 25 C 5.569215 3.463472 4.003486 6.467332 6.133066 26 C 6.151734 6.646251 8.278820 6.580473 4.721858 27 C 5.191325 5.704650 6.952375 5.363960 4.109773 28 C 7.340059 7.765139 9.369788 7.652364 5.968854 29 C 6.552473 6.973218 8.216024 6.630098 5.495409 30 C 7.515826 7.910958 9.345827 7.677571 6.295675 31 C 8.889096 9.231031 10.638658 8.981223 7.706390 32 H 1.095297 2.815240 2.628978 2.157687 2.114854 33 H 2.845615 1.092639 3.454805 4.177581 2.610691 34 H 2.741916 1.088946 2.866473 4.219519 3.052874 35 H 2.160986 4.174179 3.533960 1.090877 2.732916 36 H 2.169506 4.237267 2.696320 1.093251 3.441287 37 H 2.165775 4.704277 4.012762 1.093144 2.734629 38 H 3.223606 2.413609 2.709344 3.775491 3.728407 39 H 3.728234 3.887077 2.129099 3.586937 4.898419 40 H 5.167060 5.049547 3.426738 5.665438 6.474271 41 H 5.611497 5.714212 3.426394 5.367362 6.999818 42 H 4.961077 2.863640 3.702406 6.235248 5.549649 43 H 4.950102 5.346891 7.144498 5.831241 3.498585 44 H 6.419993 4.446146 4.796321 7.181423 6.979360 45 H 6.339328 6.845384 8.564271 6.879359 4.850028 46 H 4.532386 5.080791 6.087440 4.612833 3.698061 47 H 8.283568 8.682871 10.364393 8.624584 6.868905 48 H 7.016645 7.394583 8.453139 6.966584 6.129117 16 17 18 19 20 16 C 0.000000 17 C 2.373783 0.000000 18 C 6.608742 6.747587 0.000000 19 C 1.385581 2.785609 7.972281 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418206 4.103063 6.809809 4.130970 4.722912 22 C 6.634615 7.237747 1.373191 7.995887 8.515456 23 C 2.370772 2.388284 8.606834 1.388908 1.387969 24 C 7.866105 7.703992 1.467808 9.219245 9.080188 25 C 4.583489 4.098610 7.262492 5.181821 4.745933 26 C 9.093468 9.071748 2.508740 10.461130 10.444407 27 C 8.031935 7.449369 2.476685 9.332393 8.826356 28 C 10.276629 10.049845 3.777743 11.634808 11.433416 29 C 9.346396 8.606792 3.756700 10.627019 9.970109 30 C 10.394022 9.846145 4.267507 11.714316 11.222775 31 C 11.732655 11.054490 5.696757 13.036372 12.418703 32 H 2.754104 3.837009 4.316357 3.981997 4.808248 33 H 4.122628 4.470439 3.578361 5.447831 5.721385 34 H 2.913903 4.171439 4.667891 4.197603 5.168457 35 H 4.574477 3.812154 4.068039 5.598459 4.977183 36 H 3.397580 2.968710 5.339140 4.182327 3.826916 37 H 4.575661 4.603044 4.330643 5.541917 5.561467 38 H 3.983907 2.881601 4.847934 5.033956 4.193097 39 H 3.353242 1.084438 6.520218 3.869965 2.151084 40 H 2.154525 3.869361 8.638891 1.083796 3.413688 41 H 3.845355 2.167293 8.855334 3.403135 1.084567 42 H 3.321699 4.597429 7.073041 3.959625 5.097031 43 H 7.551607 8.273533 2.218441 8.904089 9.539432 44 H 5.464856 4.624645 7.983965 5.941425 5.158421 45 H 9.236171 9.481601 2.741121 10.608029 10.829785 46 H 7.248697 6.472825 2.661149 8.503898 7.838991 47 H 11.220537 11.088751 4.656948 12.588048 12.471326 48 H 9.671668 8.674384 4.626699 10.894548 10.001356 21 22 23 24 25 21 C 0.000000 22 C 6.830906 0.000000 23 C 4.712977 8.823591 0.000000 24 C 7.818129 2.537824 9.737701 0.000000 25 C 2.087147 7.641161 5.230772 7.970367 0.000000 26 C 8.919989 3.035044 11.051848 1.402920 9.145330 27 C 7.923282 3.766523 9.658374 1.403105 7.717676 28 C 9.957449 4.416210 12.139254 2.424540 9.969399 29 C 9.072195 4.950324 10.880103 2.424688 8.673009 30 C 10.029397 5.215542 12.065328 2.799977 9.757805 31 C 11.259722 6.621171 13.324543 4.229256 10.837057 32 H 4.794832 4.235886 4.841731 5.688578 5.922449 33 H 3.252361 3.764115 6.105015 4.580778 3.887726 34 H 2.648849 4.459149 5.152740 5.927751 4.131731 35 H 6.298039 4.864042 5.739788 4.855322 6.446913 36 H 5.964625 5.803993 4.337259 6.372018 6.411042 37 H 6.875167 4.702335 5.954266 5.378800 7.495199 38 H 3.676529 5.578210 5.086712 5.514814 3.138914 39 H 4.574339 7.202072 3.376877 7.304542 4.135083 40 H 4.612968 8.512979 2.163377 9.950799 5.907861 41 H 5.540612 9.384136 2.145529 9.744869 5.232630 42 H 1.080805 6.891296 4.799895 8.200872 3.147107 43 H 7.560197 1.081076 9.794799 2.946591 8.434229 44 H 3.132076 8.475674 5.778779 8.555202 1.081067 45 H 9.111698 2.745393 11.316580 2.163512 9.562238 46 H 7.258020 4.022660 8.734268 2.146587 6.942364 47 H 10.845760 5.084064 13.141090 3.409975 10.917012 48 H 9.366045 5.891498 11.014411 3.410213 8.734633 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719401 2.451940 2.453043 1.429280 32 H 6.812628 6.127968 8.077157 7.506249 8.384047 33 H 5.692834 4.836616 6.776291 6.072265 6.942394 34 H 6.976411 6.361811 8.189924 7.671543 8.499661 35 H 6.175511 4.653165 7.112679 5.833079 6.969410 36 H 7.656985 6.333586 8.709467 7.566451 8.673580 37 H 6.515648 5.584474 7.613279 6.829159 7.753755 38 H 6.857544 5.123426 7.696285 6.194137 7.411252 39 H 8.699359 6.870713 9.568417 7.934347 9.231991 40 H 11.136051 10.171209 12.359094 11.493723 12.526813 41 H 11.131783 9.360254 12.045738 10.422740 11.726783 42 H 9.237765 8.468666 10.358254 9.676428 10.560770 43 H 2.933860 4.309154 4.265562 5.311131 5.296180 44 H 9.732502 8.151791 10.447819 8.987472 10.109508 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401147 47 H 2.150551 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151004 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254314 3.315310 0.000000 34 H 9.860560 2.586412 1.779276 0.000000 35 H 8.209485 3.061822 4.262400 4.716025 0.000000 36 H 9.948449 2.505692 4.735634 4.530746 1.776280 37 H 9.061017 2.487798 4.900106 4.856848 1.774644 38 H 8.573000 4.032778 2.551115 3.470921 3.471070 39 H 10.371390 4.285236 4.506256 4.628187 3.475862 40 H 13.875749 4.519556 6.127138 4.669929 6.483466 41 H 12.857395 5.783726 6.574139 6.173506 5.530228 42 H 11.839560 4.719936 3.649176 2.548088 6.703201 43 H 6.631089 5.175624 4.582815 5.225083 5.926551 44 H 11.093452 6.855925 4.776515 5.183204 7.044358 45 H 4.584413 6.847279 5.922251 7.009753 6.633289 46 H 4.601478 5.550367 4.326338 5.843825 3.811768 47 H 2.671109 8.960848 7.679325 9.041081 8.128095 48 H 2.673001 8.033468 6.550654 8.193961 6.060831 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812841 0.000000 39 H 3.090804 4.641438 2.413448 0.000000 40 H 5.004392 6.210147 6.009139 4.953679 0.000000 41 H 4.483357 6.254677 4.749605 2.504938 4.301251 42 H 6.199542 7.013003 4.499670 5.237228 4.204104 43 H 6.850911 5.680142 6.555621 8.257515 9.355003 44 H 7.085543 8.241592 3.658948 4.495532 6.698036 45 H 7.966153 6.713280 7.401876 9.220410 11.195448 46 H 5.504476 4.984652 4.192097 5.839710 9.393576 47 H 9.695156 8.521314 8.735844 10.632250 13.276067 48 H 7.813703 7.251148 6.270357 7.896645 11.817913 41 42 43 44 45 41 H 0.000000 42 H 6.003690 0.000000 43 H 10.426752 7.554455 0.000000 44 H 5.441006 4.163721 9.271364 0.000000 45 H 11.588569 9.308038 2.291564 10.231708 0.000000 46 H 8.329005 7.866832 4.771079 7.348441 4.296628 47 H 13.103846 11.201887 4.726094 11.404321 2.462558 48 H 10.348268 10.060830 6.330365 8.927336 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864656 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3648661172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3105222360 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3168 2865. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1113. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 809 242. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000375 -0.000000675 -0.000000761 2 9 0.000000193 -0.000000227 0.000000101 3 9 -0.000000257 0.000000907 0.000000884 4 8 -0.000000189 0.000000420 0.000000265 5 7 0.000000224 -0.000000030 0.000001184 6 7 -0.000000123 -0.000000139 -0.000000694 7 7 0.000000224 0.000000186 0.000001223 8 7 0.000000413 -0.000000018 0.000001855 9 7 -0.000000048 -0.000000079 -0.000001167 10 6 -0.000000007 0.000000080 0.000000035 11 6 -0.000000105 -0.000000143 -0.000000148 12 6 0.000000115 -0.000000163 0.000000568 13 6 -0.000000217 0.000000253 0.000000563 14 6 -0.000000271 0.000000330 -0.000000580 15 6 -0.000000146 -0.000000463 -0.000000364 16 6 -0.000000026 0.000000140 0.000000315 17 6 -0.000000095 0.000000730 0.000000722 18 6 0.000000313 -0.000000425 -0.000000585 19 6 0.000000327 0.000000321 0.000000787 20 6 -0.000000328 0.000000968 0.000000557 21 6 0.000000340 -0.000000216 0.000001065 22 6 0.000000326 -0.000000969 -0.000000696 23 6 -0.000000507 0.000000640 0.000000831 24 6 0.000000143 -0.000000422 -0.000000725 25 6 0.000000044 0.000000406 0.000001310 26 6 -0.000000023 -0.000000756 -0.000000984 27 6 -0.000000171 -0.000000144 -0.000000542 28 6 0.000000123 -0.000000737 -0.000000815 29 6 -0.000000404 0.000000059 -0.000000919 30 6 -0.000000079 -0.000000286 -0.000000933 31 6 -0.000000028 -0.000000162 -0.000001058 32 1 0.000000097 -0.000000147 -0.000000411 33 1 0.000000304 -0.000000373 0.000000363 34 1 0.000000437 -0.000000391 0.000000356 35 1 -0.000000429 0.000000455 -0.000000595 36 1 -0.000000383 0.000000509 -0.000000472 37 1 -0.000000347 0.000000199 -0.000000915 38 1 -0.000000143 0.000000387 0.000000471 39 1 -0.000000378 0.000000930 0.000000388 40 1 0.000000049 0.000000154 0.000000548 41 1 -0.000000547 0.000001263 0.000000695 42 1 0.000000625 -0.000000369 0.000001074 43 1 0.000000414 -0.000001215 -0.000000854 44 1 0.000000163 0.000000562 0.000001673 45 1 0.000000304 -0.000000971 -0.000001193 46 1 -0.000000243 0.000000164 -0.000000486 47 1 0.000000227 -0.000000856 -0.000001274 48 1 -0.000000289 0.000000316 -0.000000662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001855 RMS 0.000000596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000065 Search for a local minimum. Step number 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= -2.73D-12 DEPred=-1.06D-11 R= 2.58D-01 Trust test= 2.58D-01 RLast= 8.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-3.49007441D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664431D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 -0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 -0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59495 0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 -0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.569437D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664386 2.622768 2 9 0 -3.555855 -0.969134 1.768335 3 9 0 -6.961809 -0.892987 -1.449293 4 8 0 -0.770954 0.251602 -1.224660 5 7 0 -2.109168 1.983784 0.749152 6 7 0 1.548946 -1.080072 0.259549 7 7 0 -1.832925 2.689723 -0.368482 8 7 0 -3.694826 3.487527 0.625660 9 7 0 8.590538 0.979977 -1.725812 10 6 0 -1.492861 -0.226079 -0.115075 11 6 0 -0.877927 -1.596624 0.293740 12 6 0 -1.355132 0.789132 1.047533 13 6 0 -2.971501 -0.419446 -0.464914 14 6 0 -0.803464 -2.546274 -0.903100 15 6 0 0.481908 -1.425981 0.908978 16 6 0 -3.932428 -0.776908 0.480842 17 6 0 -3.422345 -0.231622 -1.772449 18 6 0 2.645812 -0.977205 1.082635 19 6 0 -5.275402 -0.941798 0.182403 20 6 0 -4.759808 -0.387368 -2.124198 21 6 0 -3.227294 2.461603 1.316817 22 6 0 2.399120 -1.256201 2.404361 23 6 0 -5.667102 -0.739845 -1.134735 24 6 0 3.931037 -0.573823 0.499592 25 6 0 -2.812056 3.580255 -0.395602 26 6 0 5.129828 -0.655451 1.223762 27 6 0 3.964132 -0.089754 -0.816951 28 6 0 6.329468 -0.255657 0.656735 29 6 0 5.158996 0.311261 -1.394572 30 6 0 6.349587 0.232036 -0.658459 31 6 0 7.584888 0.644206 -1.247517 32 1 0 -1.542630 -2.019848 1.054481 33 1 0 -0.300455 1.052198 1.158494 34 1 0 -1.726036 0.385125 1.988284 35 1 0 -0.126060 -2.143086 -1.657141 36 1 0 -1.792343 -2.676697 -1.350657 37 1 0 -0.432887 -3.524748 -0.586520 38 1 0 -0.969630 1.204771 -1.298559 39 1 0 -2.689630 0.037800 -2.525142 40 1 0 -5.988799 -1.215303 0.951086 41 1 0 -5.101273 -0.239678 -3.142960 42 1 0 -3.649768 2.040193 2.217966 43 1 0 3.081134 -1.233107 3.242842 44 1 0 -2.880772 4.322625 -1.178462 45 1 0 5.131361 -1.046982 2.236292 46 1 0 3.035155 -0.032143 -1.374391 47 1 0 7.254500 -0.322841 1.220374 48 1 0 5.179393 0.688047 -2.412254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443493 0.000000 3 F 8.753987 4.686091 0.000000 4 O 4.558922 4.266601 6.299780 0.000000 5 N 4.998832 3.442580 6.054510 2.947406 0.000000 6 N 2.562469 5.324259 8.682631 3.059113 4.796741 7 N 5.879782 4.574025 6.348969 2.793788 1.350469 8 N 7.090673 4.602917 5.845298 4.737501 2.188791 9 N 9.348452 12.788391 15.667161 9.403150 11.028000 10 C 3.819706 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120812 6.367644 2.394352 3.813486 12 C 3.595581 2.907616 6.363843 2.406878 1.443882 13 C 4.992523 2.372978 4.137125 2.422792 2.827205 14 C 3.952140 4.147239 6.399758 2.816482 4.995620 15 C 1.750776 4.153400 7.826522 2.989374 4.285524 16 C 5.224041 1.355136 3.593890 3.736507 3.319289 17 C 6.226581 3.619240 3.615195 2.750173 3.604293 18 C 2.538183 6.239464 9.936002 4.302077 5.611461 19 C 6.539888 2.339395 2.347080 4.867656 4.348019 20 C 7.383136 4.115794 2.357955 4.138648 4.572132 21 C 5.877046 3.475884 5.731600 4.168550 1.341924 22 C 1.713894 5.995721 10.129638 5.049023 5.793262 23 C 7.492604 3.596909 1.341143 4.996330 4.860666 24 C 3.977812 7.603915 11.070416 5.075736 6.564123 25 C 7.021215 5.092425 6.191979 3.991661 2.086440 26 C 4.708228 8.708389 12.385852 6.452654 7.719707 27 C 4.964740 8.000451 10.973661 4.764850 6.605847 28 C 6.082118 9.973179 13.472178 7.362945 8.731220 29 C 6.284175 9.359061 12.180605 5.932685 7.760097 30 C 6.762410 10.268880 13.382240 7.143044 8.752172 31 C 8.187733 11.653942 14.629082 8.365091 9.987786 32 H 2.799489 2.380475 6.075047 3.308996 4.055029 33 H 3.259623 3.880118 7.413362 2.557684 2.075297 34 H 3.275445 2.287057 6.392482 3.354552 2.058627 35 H 4.394586 4.987538 6.952223 2.517432 5.172429 36 H 4.823999 3.969112 5.469436 3.103876 5.121489 37 H 3.893222 4.672198 7.092064 3.844781 5.910826 38 H 5.153865 4.562921 6.350552 0.976454 2.469519 39 H 6.420446 4.494240 4.502813 2.327720 3.852893 40 H 6.956524 2.578316 2.610068 5.840512 5.032541 41 H 8.336565 5.200119 2.599406 4.761606 5.389342 42 H 5.765097 3.044180 5.746472 4.830972 2.129329 43 H 2.451459 6.803930 11.090199 6.082887 6.595916 44 H 7.966706 6.094429 6.628033 4.585487 3.127499 45 H 4.442547 8.700159 12.643260 6.964326 7.988892 46 H 4.885520 7.361799 10.034239 3.819607 5.919245 47 H 6.788877 10.843511 14.476037 8.409287 9.655095 48 H 7.107345 9.824872 12.281520 6.083379 8.049630 6 7 8 9 10 6 N 0.000000 7 N 5.103217 0.000000 8 N 6.963774 2.256432 0.000000 9 N 7.600623 10.649608 12.757249 0.000000 10 C 3.181546 2.946482 4.380435 10.282217 0.000000 11 C 2.481473 4.441095 5.821828 10.018447 1.556813 12 C 3.542388 2.417774 3.596315 10.326868 1.549607 13 C 4.625549 3.312489 4.120314 11.714477 1.531715 14 C 3.005883 5.362953 6.863223 10.067699 2.545497 15 C 1.296140 4.891766 6.455071 8.858929 2.527481 16 C 5.494209 4.140868 4.273503 12.836691 2.570995 17 C 5.437152 3.609935 4.433649 12.073919 2.543585 18 C 1.375198 5.967511 7.768291 6.859862 4.373478 19 C 6.826184 5.034090 4.723729 14.127943 3.861135 20 C 6.779562 4.595396 4.869365 13.426097 3.838689 21 C 6.039350 2.199213 1.322424 12.292842 3.504598 22 C 2.313879 6.416322 7.924829 7.771259 4.749340 23 C 7.357386 5.200960 4.985934 14.373150 4.327580 24 C 2.447093 6.680385 8.640847 5.392371 5.469681 25 C 6.416090 1.323813 1.353091 11.770729 4.038211 26 C 3.732657 7.887038 9.767114 4.832299 6.770292 27 C 2.823599 6.444571 8.575413 4.834664 5.503635 28 C 4.867320 8.737905 10.700414 3.509382 7.860369 29 C 4.207658 7.456334 9.620820 3.511749 6.795076 30 C 5.060684 8.548556 10.636607 2.592396 7.874587 31 C 6.455771 9.677398 11.782411 1.163117 9.189415 32 H 3.327603 4.928403 5.928492 10.927492 2.141949 33 H 2.962256 2.713229 4.211472 9.347416 2.162824 34 H 3.982567 3.298021 3.918900 10.980895 2.202740 35 H 2.758504 5.284891 7.046352 9.259445 2.814432 36 H 4.038091 5.455710 6.747068 11.014364 2.760775 37 H 3.258824 6.373954 7.828258 10.149519 3.496716 38 H 3.740512 1.953305 4.042312 9.572351 1.929180 39 H 5.193233 3.523892 4.778973 11.347635 2.703758 40 H 7.570608 5.853355 5.242597 14.984728 4.725327 41 H 7.517229 5.192418 5.483853 13.818884 4.710510 42 H 6.371662 3.226844 2.152265 12.903586 3.902732 43 H 3.357239 7.251084 8.663005 7.742014 5.762911 44 H 7.132981 2.102480 2.148239 11.960930 4.873172 45 H 4.091737 8.321604 10.052735 5.636731 7.076944 46 H 2.444735 5.667328 7.853720 5.657752 4.703873 47 H 5.835232 9.704705 11.608632 3.487455 8.849244 48 H 4.841995 7.573395 9.788655 3.491753 7.115591 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068515 0.000000 15 C 1.502261 2.881083 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482294 17 C 3.550554 3.642473 1.395775 3.601655 4.884643 18 C 3.663710 4.373640 5.853221 4.278157 2.216762 19 C 4.447357 4.371852 2.449455 4.873488 5.823140 20 C 4.730510 4.799568 2.439733 4.669541 6.144466 21 C 4.799523 2.524810 3.397122 5.990143 5.388675 22 C 3.912754 4.485396 6.146256 4.781227 2.437355 23 C 5.070583 5.068841 2.795994 5.193440 6.515970 24 C 4.920836 5.486480 6.971307 5.317293 3.576347 25 C 5.569212 3.463471 4.003478 6.467329 6.133068 26 C 6.151737 6.646246 8.278819 6.580479 4.721860 27 C 5.191323 5.704675 6.952383 5.363943 4.109771 28 C 7.340061 7.765138 9.369788 7.652367 5.968855 29 C 6.552470 6.973242 8.216032 6.630081 5.495407 30 C 7.515826 7.910970 9.345831 7.677564 6.295675 31 C 8.889096 9.231046 10.638663 8.981215 7.706391 32 H 1.095297 2.815240 2.628977 2.157687 2.114854 33 H 2.845617 1.092639 3.454805 4.177582 2.610694 34 H 2.741915 1.088946 2.866478 4.219519 3.052872 35 H 2.160986 4.174180 3.533960 1.090877 2.732916 36 H 2.169506 4.237268 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223607 2.413610 2.709341 3.775491 3.728409 39 H 3.728231 3.887080 2.129099 3.586932 4.898417 40 H 5.167061 5.049548 3.426738 5.665438 6.474273 41 H 5.611494 5.714215 3.426394 5.367356 6.999816 42 H 4.961067 2.863638 3.702393 6.235237 5.549645 43 H 4.950101 5.346894 7.144500 5.831238 3.498585 44 H 6.419991 4.446146 4.796314 7.181421 6.979362 45 H 6.339334 6.845367 8.564268 6.879376 4.850033 46 H 4.532380 5.080829 6.087451 4.612804 3.698057 47 H 8.283571 8.682864 10.364392 8.624592 6.868907 48 H 7.016641 7.394617 8.453150 6.966559 6.129115 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608745 6.747587 0.000000 19 C 1.385581 2.785608 7.972283 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418189 4.103056 6.809817 4.130953 4.722903 22 C 6.634617 7.237746 1.373191 7.995889 8.515455 23 C 2.370772 2.388284 8.606835 1.388909 1.387969 24 C 7.866109 7.703992 1.467808 9.219248 9.080189 25 C 4.583476 4.098605 7.262503 5.181806 4.745926 26 C 9.093468 9.071746 2.508741 10.461130 10.444406 27 C 8.031943 7.449373 2.476685 9.332400 8.826359 28 C 10.276631 10.049844 3.777743 11.634809 11.433415 29 C 9.346405 8.606796 3.756700 10.627026 9.970111 30 C 10.394027 9.846147 4.267508 11.714320 11.222776 31 C 11.732661 11.054492 5.696758 13.036377 12.418705 32 H 2.754105 3.837006 4.316358 3.981997 4.808246 33 H 4.122629 4.470439 3.578368 5.447832 5.721386 34 H 2.913908 4.171445 4.667890 4.197609 5.168464 35 H 4.574478 3.812150 4.068037 5.598458 4.977179 36 H 3.397580 2.968705 5.339138 4.182326 3.826911 37 H 4.575661 4.603039 4.330640 5.541915 5.561462 38 H 3.983903 2.881598 4.847940 5.033952 4.193094 39 H 3.353242 1.084438 6.520217 3.869964 2.151084 40 H 2.154526 3.869361 8.638894 1.083796 3.413687 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321679 4.597420 7.073047 3.959605 5.097021 43 H 7.551609 8.273533 2.218441 8.904091 9.539432 44 H 5.464843 4.624640 7.983977 5.941410 5.158414 45 H 9.236169 9.481599 2.741122 10.608027 10.829783 46 H 7.248708 6.472832 2.661148 8.503907 7.838995 47 H 11.220537 11.088748 4.656949 12.588047 12.471325 48 H 9.671679 8.674390 4.626699 10.894557 10.001360 21 22 23 24 25 21 C 0.000000 22 C 6.830912 0.000000 23 C 4.712965 8.823591 0.000000 24 C 7.818144 2.537824 9.737703 0.000000 25 C 2.087147 7.641169 5.230761 7.970385 0.000000 26 C 8.919988 3.035042 11.051847 1.402920 9.145331 27 C 7.923320 3.766526 9.658379 1.403105 7.717722 28 C 9.957455 4.416210 12.139254 2.424540 9.969408 29 C 9.072236 4.950328 10.880108 2.424689 8.673059 30 C 10.029423 5.215544 12.065330 2.799978 9.757836 31 C 11.259752 6.621174 13.324547 4.229257 10.837093 32 H 4.794822 4.235886 4.841730 5.688578 5.922444 33 H 3.252365 3.764120 6.105016 4.580788 3.887728 34 H 2.648849 4.459147 5.152747 5.927754 4.131731 35 H 6.298035 4.864041 5.739786 4.855319 6.446913 36 H 5.964614 5.803992 4.337255 6.372015 6.411036 37 H 6.875158 4.702333 5.954262 5.378795 7.495196 38 H 3.676529 5.578215 5.086709 5.514824 3.138915 39 H 4.574336 7.202070 3.376877 7.304542 4.135083 40 H 4.612949 8.512982 2.163376 9.950803 5.907845 41 H 5.540607 9.384134 2.145529 9.744868 5.232626 42 H 1.080804 6.891300 4.799880 8.200884 3.147107 43 H 7.560206 1.081076 9.794800 2.946593 8.434240 44 H 3.132076 8.475682 5.778767 8.555221 1.081067 45 H 9.111680 2.745389 11.316579 2.163512 9.562221 46 H 7.258074 4.022664 8.734274 2.146586 6.942429 47 H 10.845757 5.084063 13.141090 3.409975 10.917009 48 H 9.366102 5.891502 11.014417 3.410213 8.734702 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812631 6.127965 8.077159 7.506246 8.384047 33 H 5.692828 4.836646 6.776291 6.072293 6.942408 34 H 6.976401 6.361830 8.189919 7.671561 8.499669 35 H 6.175518 4.653146 7.112682 5.833060 6.969403 36 H 7.656991 6.333571 8.709469 7.566435 8.673574 37 H 6.515657 5.584449 7.613283 6.829134 7.753745 38 H 6.857545 5.123452 7.696288 6.194162 7.411267 39 H 8.699356 6.870716 9.568416 7.934350 9.231992 40 H 11.136052 10.171217 12.359096 11.493730 12.526818 41 H 11.131781 9.360254 12.045736 10.422740 11.726783 42 H 9.237762 8.468700 10.358258 9.676465 10.560793 43 H 2.933857 4.309160 4.265563 5.311138 5.296185 44 H 9.732504 8.151840 10.447829 8.987526 10.109542 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395079 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254330 3.315312 0.000000 34 H 9.860570 2.586411 1.779276 0.000000 35 H 8.209477 3.061822 4.262401 4.716026 0.000000 36 H 9.948441 2.505692 4.735634 4.530748 1.776280 37 H 9.061005 2.487798 4.900107 4.856847 1.774644 38 H 8.573017 4.032778 2.551114 3.470923 3.471072 39 H 10.371392 4.285234 4.506255 4.628192 3.475857 40 H 13.875755 4.519557 6.127140 4.669935 6.483466 41 H 12.857395 5.783723 6.574139 6.173513 5.530223 42 H 11.839588 4.719922 3.649180 2.548087 6.703193 43 H 6.631095 5.175623 4.582822 5.225081 5.926549 44 H 11.093492 6.855920 4.776515 5.183204 7.044359 45 H 4.584412 6.847285 5.922232 7.009732 6.633306 46 H 4.601479 5.550361 4.326383 5.843855 3.811733 47 H 2.671109 8.960852 7.679317 9.041070 8.128103 48 H 2.673002 8.033464 6.550693 8.193989 6.060804 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812842 0.000000 39 H 3.090798 4.641432 2.413447 0.000000 40 H 5.004391 6.210146 6.009135 4.953679 0.000000 41 H 4.483350 6.254670 4.749602 2.504938 4.301250 42 H 6.199528 7.012990 4.499668 5.237223 4.204082 43 H 6.850909 5.680138 6.555628 8.257515 9.355006 44 H 7.085538 8.241590 3.658948 4.495532 6.698019 45 H 7.966169 6.713304 7.401869 9.220407 11.195447 46 H 5.504449 4.984611 4.192137 5.839716 9.393585 47 H 9.695164 8.521326 8.735843 10.632247 13.276068 48 H 7.813679 7.251113 6.270392 7.896650 11.817923 41 42 43 44 45 41 H 0.000000 42 H 6.003682 0.000000 43 H 10.426751 7.554462 0.000000 44 H 5.441001 4.163721 9.271376 0.000000 45 H 11.588567 9.308019 2.291553 10.231691 0.000000 46 H 8.329007 7.866880 4.771086 7.348509 4.296628 47 H 13.103844 11.201883 4.726092 11.404320 2.462558 48 H 10.348270 10.060881 6.330373 8.927411 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864662 0.0631279 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3648539290 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3105100083 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3427 3133. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 3095 1660. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000301 -0.000000934 -0.000000543 2 9 0.000000248 -0.000000297 0.000000412 3 9 -0.000000322 0.000000893 0.000000876 4 8 -0.000000121 0.000000406 0.000000176 5 7 0.000000251 -0.000000132 0.000000768 6 7 -0.000000003 -0.000000243 -0.000000500 7 7 0.000000138 0.000000234 0.000001008 8 7 0.000000369 0.000000120 0.000001460 9 7 -0.000000336 -0.000000168 -0.000001022 10 6 -0.000000060 0.000000152 0.000000288 11 6 0.000000013 0.000000042 -0.000000374 12 6 0.000000316 -0.000000236 0.000000397 13 6 -0.000000052 0.000000370 0.000000291 14 6 -0.000000348 0.000000286 -0.000000572 15 6 0.000000137 -0.000000213 -0.000000461 16 6 0.000000090 0.000000117 0.000000518 17 6 -0.000000392 0.000000747 0.000000384 18 6 0.000000080 -0.000000573 -0.000000705 19 6 -0.000000233 0.000000304 0.000000478 20 6 -0.000000404 0.000000918 0.000000715 21 6 0.000000485 -0.000000122 0.000001357 22 6 0.000000248 -0.000000804 -0.000000756 23 6 -0.000000042 0.000000764 0.000000677 24 6 -0.000000008 -0.000000462 -0.000000836 25 6 0.000000234 0.000000264 0.000001624 26 6 0.000000270 -0.000000702 -0.000001027 27 6 -0.000000102 -0.000000011 -0.000000713 28 6 0.000000063 -0.000000641 -0.000001186 29 6 -0.000000127 0.000000011 -0.000000638 30 6 -0.000000146 -0.000000295 -0.000000904 31 6 -0.000000038 -0.000000153 -0.000001094 32 1 0.000000002 -0.000000234 -0.000000266 33 1 0.000000247 -0.000000289 0.000000371 34 1 0.000000316 -0.000000510 0.000000431 35 1 -0.000000396 0.000000486 -0.000000579 36 1 -0.000000408 0.000000499 -0.000000468 37 1 -0.000000328 0.000000178 -0.000000944 38 1 -0.000000086 0.000000459 0.000000546 39 1 -0.000000416 0.000000890 0.000000497 40 1 0.000000092 0.000000129 0.000000685 41 1 -0.000000493 0.000001251 0.000000822 42 1 0.000000432 -0.000000418 0.000001278 43 1 0.000000479 -0.000001132 -0.000000823 44 1 0.000000115 0.000000501 0.000001764 45 1 0.000000299 -0.000001060 -0.000001062 46 1 -0.000000202 0.000000179 -0.000000490 47 1 0.000000181 -0.000000894 -0.000001243 48 1 -0.000000343 0.000000325 -0.000000616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001764 RMS 0.000000591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000038 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= -1.05D-11 DEPred=-9.57D-12 R= 1.09D+00 Trust test= 1.09D+00 RLast= 7.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-1.74071838D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664418D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001981 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 -0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 -0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59496 0.00000 0.00000 -0.00000 -0.00000 2.59496 R33 2.77375 0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 -0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 -0.00000 0.00000 0.00000 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3.13550 D84 -0.00688 -0.00000 0.00000 -0.00000 -0.00000 -0.00688 D85 0.00364 0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.12485 0.00000 0.00000 0.00000 0.00000 -3.12485 D87 3.12882 0.00000 0.00000 -0.00000 -0.00000 3.12882 D88 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D89 -2.95863 0.00000 0.00000 0.00003 0.00003 -2.95860 D90 0.18577 0.00000 0.00000 0.00003 0.00003 0.18580 D91 0.19997 0.00000 0.00000 0.00003 0.00003 0.20000 D92 -2.93881 0.00000 0.00000 0.00003 0.00003 -2.93878 D93 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D94 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D95 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00291 -0.00000 0.00000 -0.00000 -0.00000 -0.00291 D99 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D100 3.13945 -0.00000 0.00000 -0.00000 -0.00000 3.13945 D101 -3.12983 0.00000 0.00000 0.00000 0.00000 -3.12983 D102 0.02595 0.00000 0.00000 0.00000 0.00000 0.02596 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D104 -3.11844 0.00000 0.00000 0.00000 0.00000 -3.11844 D105 3.13140 -0.00000 0.00000 -0.00000 -0.00000 3.13140 D106 -0.00692 -0.00000 0.00000 -0.00000 -0.00000 -0.00692 D107 -0.00746 -0.00000 0.00000 -0.00000 -0.00000 -0.00746 D108 3.13740 0.00000 0.00000 -0.00000 -0.00000 3.13740 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13922 D111 3.12324 0.00000 0.00000 -0.00000 -0.00000 3.12324 D112 -0.01164 -0.00000 0.00000 -0.00000 -0.00000 -0.01164 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13818 D115 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00008 D117 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D118 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D119 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D120 -0.00560 -0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 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 0.000020 0.000004 NO Predicted change in Energy=-7.220032D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664389 2.622772 2 9 0 -3.555854 -0.969136 1.768337 3 9 0 -6.961812 -0.892986 -1.449287 4 8 0 -0.770954 0.251590 -1.224664 5 7 0 -2.109162 1.983783 0.749139 6 7 0 1.548944 -1.080077 0.259551 7 7 0 -1.832915 2.689715 -0.368499 8 7 0 -3.694805 3.487541 0.625645 9 7 0 8.590529 0.980001 -1.725805 10 6 0 -1.492861 -0.226086 -0.115076 11 6 0 -0.877929 -1.596630 0.293745 12 6 0 -1.355130 0.789130 1.047527 13 6 0 -2.971501 -0.419451 -0.464913 14 6 0 -0.803468 -2.546284 -0.903092 15 6 0 0.481907 -1.425985 0.908981 16 6 0 -3.932428 -0.776910 0.480845 17 6 0 -3.422348 -0.231628 -1.772448 18 6 0 2.645810 -0.977208 1.082637 19 6 0 -5.275403 -0.941798 0.182408 20 6 0 -4.759811 -0.387372 -2.124195 21 6 0 -3.227281 2.461616 1.316807 22 6 0 2.399120 -1.256202 2.404363 23 6 0 -5.667104 -0.739846 -1.134730 24 6 0 3.931034 -0.573823 0.499593 25 6 0 -2.812038 3.580256 -0.395619 26 6 0 5.129830 -0.655481 1.223751 27 6 0 3.964123 -0.089720 -0.816938 28 6 0 6.329468 -0.255681 0.656726 29 6 0 5.158985 0.311301 -1.394557 30 6 0 6.349581 0.232048 -0.658455 31 6 0 7.584880 0.644225 -1.247512 32 1 0 -1.542632 -2.019850 1.054488 33 1 0 -0.300453 1.052194 1.158491 34 1 0 -1.726040 0.385128 1.988279 35 1 0 -0.126064 -2.143100 -1.657134 36 1 0 -1.792347 -2.676708 -1.350647 37 1 0 -0.432892 -3.524758 -0.586508 38 1 0 -0.969625 1.204759 -1.298564 39 1 0 -2.689633 0.037791 -2.525142 40 1 0 -5.988799 -1.215302 0.951092 41 1 0 -5.101277 -0.239683 -3.142956 42 1 0 -3.649756 2.040215 2.217958 43 1 0 3.081134 -1.233101 3.242843 44 1 0 -2.880750 4.322624 -1.178483 45 1 0 5.131367 -1.047041 2.236270 46 1 0 3.035142 -0.032087 -1.374369 47 1 0 7.254505 -0.322888 1.220356 48 1 0 5.179377 0.688114 -2.412229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443493 0.000000 3 F 8.753988 4.686091 0.000000 4 O 4.558924 4.266602 6.299781 0.000000 5 N 4.998837 3.442588 6.054510 2.947404 0.000000 6 N 2.562469 5.324256 8.682631 3.059110 4.796736 7 N 5.879784 4.574032 6.348971 2.793785 1.350469 8 N 7.090678 4.602936 5.845314 4.737503 2.188791 9 N 9.348451 12.788384 15.667158 9.403142 11.027978 10 C 3.819708 2.890555 5.668712 1.407305 2.451574 11 C 2.841766 3.120809 6.367645 2.394352 3.813486 12 C 3.595586 2.907619 6.363841 2.406878 1.443882 13 C 4.992525 2.372978 4.137125 2.422793 2.827205 14 C 3.952139 4.147235 6.399760 2.816481 4.995620 15 C 1.750776 4.153398 7.826523 2.989374 4.285523 16 C 5.224042 1.355136 3.593891 3.736508 3.319293 17 C 6.226584 3.619240 3.615195 2.750174 3.604290 18 C 2.538183 6.239461 9.936001 4.302075 5.611456 19 C 6.539889 2.339395 2.347080 4.867657 4.348022 20 C 7.383138 4.115795 2.357955 4.138649 4.572130 21 C 5.877052 3.475903 5.731610 4.168552 1.341924 22 C 1.713894 5.995719 10.129639 5.049023 5.793261 23 C 7.492606 3.596909 1.341144 4.996331 4.860666 24 C 3.977812 7.603911 11.070415 5.075732 6.564113 25 C 7.021218 5.092439 6.191990 3.991661 2.086440 26 C 4.708228 8.708390 12.385853 6.452655 7.719713 27 C 4.964739 8.000441 10.973657 4.764838 6.605815 28 C 6.082118 9.973178 13.472178 7.362944 8.731221 29 C 6.284174 9.359051 12.180601 5.932673 7.760064 30 C 6.762409 10.268875 13.382238 7.143037 8.752155 31 C 8.187732 11.653936 14.629080 8.365085 9.987766 32 H 2.799489 2.380471 6.075049 3.308997 4.055031 33 H 3.259625 3.880118 7.413362 2.557687 2.075297 34 H 3.275454 2.287055 6.392475 3.354552 2.058627 35 H 4.394585 4.987535 6.952225 2.517430 5.172427 36 H 4.823997 3.969108 5.469439 3.103876 5.121489 37 H 3.893220 4.672193 7.092067 3.844780 5.910826 38 H 5.153866 4.562925 6.350556 0.976455 2.469517 39 H 6.420450 4.494241 4.502813 2.327721 3.852888 40 H 6.956524 2.578315 2.610069 5.840513 5.032545 41 H 8.336568 5.200119 2.599406 4.761607 5.389338 42 H 5.765105 3.044203 5.746483 4.830976 2.129330 43 H 2.451460 6.803929 11.090199 6.082886 6.595913 44 H 7.966709 6.094443 6.628046 4.585487 3.127499 45 H 4.442548 8.700163 12.643261 6.964331 7.988912 46 H 4.885519 7.361785 10.034233 3.819587 5.919196 47 H 6.788877 10.843513 14.476038 8.409288 9.655104 48 H 7.107344 9.824859 12.281515 6.083363 8.049584 6 7 8 9 10 6 N 0.000000 7 N 5.103210 0.000000 8 N 6.963768 2.256432 0.000000 9 N 7.600624 10.649581 12.757214 0.000000 10 C 3.181544 2.946481 4.380440 10.282210 0.000000 11 C 2.481472 4.441094 5.821834 10.018448 1.556813 12 C 3.542385 2.417774 3.596316 10.326855 1.549606 13 C 4.625548 3.312490 4.120325 11.714472 1.531716 14 C 3.005884 5.362950 6.863230 10.067707 2.545497 15 C 1.296140 4.891763 6.455071 8.858929 2.527481 16 C 5.494207 4.140873 4.273521 12.836685 2.570995 17 C 5.437152 3.609933 4.433656 12.073915 2.543586 18 C 1.375197 5.967503 7.768283 6.859861 4.373477 19 C 6.826183 5.034095 4.723748 14.127939 3.861135 20 C 6.779563 4.595395 4.869375 13.426094 3.838689 21 C 6.039346 2.199213 1.322424 12.292814 3.504603 22 C 2.313879 6.416318 7.924825 7.771257 4.749340 23 C 7.357386 5.200962 4.985949 14.373147 4.327580 24 C 2.447093 6.680372 8.640833 5.392371 5.469678 25 C 6.416083 1.323813 1.353091 11.770695 4.038214 26 C 3.732655 7.887041 9.767116 4.832299 6.770294 27 C 2.823602 6.444533 8.575373 4.834664 5.503624 28 C 4.867319 8.737903 10.700408 3.509381 7.860368 29 C 4.207661 7.456294 9.620776 3.511748 6.795066 30 C 5.060684 8.548534 10.636580 2.592396 7.874582 31 C 6.455771 9.677373 11.782379 1.163116 9.189409 32 H 3.327603 4.928403 5.928501 10.927492 2.141950 33 H 2.962252 2.713230 4.211469 9.347402 2.162824 34 H 3.982568 3.298021 3.918900 10.980887 2.202738 35 H 2.758505 5.284886 7.046355 9.259453 2.814431 36 H 4.038092 5.455709 6.747077 11.014371 2.760775 37 H 3.258827 6.373952 7.828265 10.149531 3.496716 38 H 3.740506 1.953301 4.042312 9.572335 1.929180 39 H 5.193234 3.523886 4.778975 11.347632 2.703758 40 H 7.570606 5.853362 5.242619 14.984723 4.725327 41 H 7.517230 5.192415 5.483860 13.818882 4.710510 42 H 6.371661 3.226844 2.152265 12.903562 3.902738 43 H 3.357239 7.251079 8.662998 7.742010 5.762910 44 H 7.132973 2.102480 2.148238 11.960891 4.873174 45 H 4.091732 8.321622 10.052755 5.636731 7.076949 46 H 2.444742 5.667271 7.853664 5.657752 4.703856 47 H 5.835230 9.704712 11.608636 3.487455 8.849246 48 H 4.841999 7.573340 9.788595 3.491752 7.115577 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850549 2.488145 0.000000 16 C 3.168108 3.068562 1.394853 3.851799 4.482293 17 C 3.550556 3.642471 1.395775 3.601659 4.884645 18 C 3.663709 4.373637 5.853220 4.278158 2.216762 19 C 4.447357 4.371851 2.449456 4.873488 5.823140 20 C 4.730513 4.799566 2.439733 4.669545 6.144468 21 C 4.799528 2.524810 3.397131 5.990149 5.388677 22 C 3.912754 4.485396 6.146256 4.781227 2.437355 23 C 5.070584 5.068839 2.795994 5.193441 6.515971 24 C 4.920836 5.486475 6.971305 5.317295 3.576346 25 C 5.569214 3.463472 4.003485 6.467332 6.133067 26 C 6.151734 6.646252 8.278820 6.580473 4.721858 27 C 5.191325 5.704653 6.952376 5.363958 4.109772 28 C 7.340059 7.765141 9.369788 7.652364 5.968854 29 C 6.552472 6.973220 8.216024 6.630096 5.495408 30 C 7.515826 7.910960 9.345827 7.677570 6.295675 31 C 8.889096 9.231034 10.638658 8.981222 7.706391 32 H 1.095297 2.815240 2.628978 2.157687 2.114854 33 H 2.845615 1.092639 3.454805 4.177582 2.610692 34 H 2.741915 1.088946 2.866474 4.219519 3.052875 35 H 2.160986 4.174179 3.533960 1.090877 2.732916 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709344 3.775491 3.728407 39 H 3.728234 3.887078 2.129099 3.586936 4.898419 40 H 5.167060 5.049547 3.426738 5.665436 6.474271 41 H 5.611496 5.714213 3.426394 5.367361 6.999818 42 H 4.961075 2.863639 3.702403 6.235246 5.549649 43 H 4.950102 5.346893 7.144500 5.831240 3.498585 44 H 6.419993 4.446146 4.796321 7.181423 6.979360 45 H 6.339329 6.845384 8.564271 6.879360 4.850029 46 H 4.532385 5.080794 6.087440 4.612831 3.698060 47 H 8.283568 8.682872 10.364394 8.624583 6.868905 48 H 7.016644 7.394586 8.453139 6.966581 6.129117 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785609 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418204 4.103061 6.809812 4.130968 4.722910 22 C 6.634616 7.237747 1.373191 7.995888 8.515456 23 C 2.370772 2.388284 8.606834 1.388908 1.387969 24 C 7.866106 7.703991 1.467808 9.219245 9.080188 25 C 4.583488 4.098609 7.262494 5.181820 4.745932 26 C 9.093469 9.071748 2.508740 10.461130 10.444407 27 C 8.031935 7.449368 2.476685 9.332393 8.826355 28 C 10.276630 10.049845 3.777743 11.634808 11.433415 29 C 9.346397 8.606791 3.756700 10.627019 9.970108 30 C 10.394022 9.846144 4.267507 11.714316 11.222774 31 C 11.732656 11.054489 5.696758 13.036373 12.418702 32 H 2.754104 3.837009 4.316357 3.981997 4.808248 33 H 4.122629 4.470439 3.578364 5.447832 5.721385 34 H 2.913904 4.171440 4.667892 4.197604 5.168458 35 H 4.574477 3.812153 4.068038 5.598458 4.977182 36 H 3.397579 2.968709 5.339139 4.182326 3.826915 37 H 4.575660 4.603043 4.330642 5.541915 5.561466 38 H 3.983907 2.881601 4.847934 5.033956 4.193097 39 H 3.353242 1.084438 6.520218 3.869965 2.151084 40 H 2.154525 3.869361 8.638892 1.083796 3.413688 41 H 3.845355 2.167294 8.855334 3.403135 1.084567 42 H 3.321696 4.597426 7.073044 3.959621 5.097028 43 H 7.551608 8.273534 2.218441 8.904091 9.539433 44 H 5.464855 4.624644 7.983967 5.941425 5.158421 45 H 9.236172 9.481601 2.741121 10.608030 10.829785 46 H 7.248697 6.472824 2.661148 8.503898 7.838990 47 H 11.220538 11.088750 4.656948 12.588049 12.471326 48 H 9.671668 8.674383 4.626699 10.894548 10.001355 21 22 23 24 25 21 C 0.000000 22 C 6.830910 0.000000 23 C 4.712975 8.823592 0.000000 24 C 7.818132 2.537824 9.737701 0.000000 25 C 2.087147 7.641164 5.230772 7.970370 0.000000 26 C 8.919992 3.035044 11.051848 1.402920 9.145332 27 C 7.923286 3.766523 9.658374 1.403105 7.717680 28 C 9.957452 4.416211 12.139253 2.424540 9.969402 29 C 9.072200 4.950325 10.880103 2.424688 8.673013 30 C 10.029402 5.215543 12.065327 2.799977 9.757809 31 C 11.259727 6.621172 13.324543 4.229256 10.837062 32 H 4.794830 4.235886 4.841731 5.688578 5.922448 33 H 3.252362 3.764117 6.105015 4.580781 3.887726 34 H 2.648849 4.459151 5.152741 5.927753 4.131731 35 H 6.298038 4.864042 5.739787 4.855321 6.446913 36 H 5.964622 5.803993 4.337257 6.372017 6.411041 37 H 6.875165 4.702334 5.954264 5.378799 7.495199 38 H 3.676529 5.578211 5.086712 5.514814 3.138914 39 H 4.574337 7.202072 3.376877 7.304541 4.135082 40 H 4.612966 8.512981 2.163377 9.950800 5.907860 41 H 5.540611 9.384136 2.145529 9.744868 5.232630 42 H 1.080805 6.891300 4.799891 8.200875 3.147107 43 H 7.560201 1.081076 9.794800 2.946591 8.434233 44 H 3.132076 8.475677 5.778779 8.555204 1.081067 45 H 9.111700 2.745393 11.316581 2.163512 9.562239 46 H 7.258024 4.022661 8.734268 2.146587 6.942369 47 H 10.845764 5.084065 13.141090 3.409975 10.917014 48 H 9.366051 5.891498 11.014410 3.410213 8.734639 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812628 6.127968 8.077157 7.506248 8.384047 33 H 5.692836 4.836620 6.776293 6.072268 6.942397 34 H 6.976412 6.361814 8.189925 7.671545 8.499664 35 H 6.175511 4.653163 7.112679 5.833076 6.969409 36 H 7.656985 6.333585 8.709466 7.566449 8.673579 37 H 6.515648 5.584471 7.613278 6.829157 7.753754 38 H 6.857545 5.123427 7.696285 6.194138 7.411253 39 H 8.699358 6.870712 9.568416 7.934346 9.231990 40 H 11.136052 10.171210 12.359094 11.493723 12.526814 41 H 11.131782 9.360252 12.045737 10.422738 11.726782 42 H 9.237768 8.468670 10.358258 9.676432 10.560775 43 H 2.933860 4.309155 4.265563 5.311132 5.296181 44 H 9.732504 8.151795 10.447821 8.987477 10.109512 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254317 3.315310 0.000000 34 H 9.860563 2.586411 1.779276 0.000000 35 H 8.209484 3.061822 4.262401 4.716026 0.000000 36 H 9.948448 2.505692 4.735634 4.530746 1.776280 37 H 9.061016 2.487798 4.900107 4.856847 1.774644 38 H 8.573002 4.032778 2.551115 3.470921 3.471071 39 H 10.371389 4.285236 4.506256 4.628187 3.475861 40 H 13.875750 4.519556 6.127139 4.669930 6.483464 41 H 12.857394 5.783726 6.574139 6.173507 5.530227 42 H 11.839566 4.719933 3.649177 2.548088 6.703199 43 H 6.631091 5.175624 4.582818 5.225085 5.926550 44 H 11.093457 6.855924 4.776514 5.183204 7.044358 45 H 4.584413 6.847279 5.922252 7.009753 6.633290 46 H 4.601479 5.550366 4.326342 5.843828 3.811765 47 H 2.671109 8.960849 7.679327 9.041083 8.128094 48 H 2.673002 8.033468 6.550659 8.193964 6.060829 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968044 4.812841 0.000000 39 H 3.090804 4.641437 2.413449 0.000000 40 H 5.004390 6.210145 6.009139 4.953679 0.000000 41 H 4.483356 6.254676 4.749605 2.504938 4.301250 42 H 6.199539 7.013001 4.499669 5.237226 4.204100 43 H 6.850910 5.680141 6.555623 8.257516 9.355005 44 H 7.085542 8.241592 3.658947 4.495532 6.698035 45 H 7.966154 6.713281 7.401876 9.220410 11.195449 46 H 5.504473 4.984649 4.192099 5.839709 9.393576 47 H 9.695156 8.521314 8.735844 10.632249 13.276068 48 H 7.813701 7.251145 6.270359 7.896644 11.817913 41 42 43 44 45 41 H 0.000000 42 H 6.003687 0.000000 43 H 10.426752 7.554460 0.000000 44 H 5.441006 4.163721 9.271367 0.000000 45 H 11.588568 9.308040 2.291564 10.231708 0.000000 46 H 8.329004 7.866837 4.771079 7.348445 4.296628 47 H 13.103845 11.201891 4.726094 11.404323 2.462558 48 H 10.348266 10.060835 6.330366 8.927342 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864656 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3647977686 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3104538828 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2115 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1350 251. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000306 -0.000000701 -0.000000568 2 9 0.000000229 -0.000000252 0.000000277 3 9 -0.000000207 0.000000910 0.000000914 4 8 -0.000000218 0.000000382 0.000000260 5 7 0.000000406 -0.000000039 0.000000986 6 7 0.000000077 -0.000000101 -0.000000574 7 7 0.000000103 0.000000242 0.000001159 8 7 0.000000373 0.000000098 0.000001678 9 7 -0.000000117 -0.000000102 -0.000001134 10 6 0.000000048 0.000000127 0.000000096 11 6 -0.000000144 -0.000000077 -0.000000255 12 6 0.000000156 -0.000000197 0.000000522 13 6 -0.000000066 0.000000311 0.000000413 14 6 -0.000000281 0.000000309 -0.000000611 15 6 0.000000022 -0.000000441 -0.000000461 16 6 -0.000000037 0.000000126 0.000000381 17 6 -0.000000264 0.000000739 0.000000551 18 6 0.000000109 -0.000000448 -0.000000717 19 6 0.000000117 0.000000312 0.000000686 20 6 -0.000000308 0.000000947 0.000000678 21 6 0.000000261 -0.000000201 0.000001181 22 6 0.000000388 -0.000000946 -0.000000807 23 6 -0.000000404 0.000000686 0.000000676 24 6 0.000000038 -0.000000421 -0.000000753 25 6 0.000000166 0.000000297 0.000001443 26 6 -0.000000013 -0.000000760 -0.000001003 27 6 -0.000000157 -0.000000127 -0.000000536 28 6 0.000000160 -0.000000696 -0.000000882 29 6 -0.000000389 0.000000027 -0.000000863 30 6 -0.000000134 -0.000000297 -0.000000927 31 6 0.000000011 -0.000000147 -0.000001080 32 1 0.000000049 -0.000000187 -0.000000351 33 1 0.000000305 -0.000000370 0.000000365 34 1 0.000000397 -0.000000432 0.000000411 35 1 -0.000000418 0.000000469 -0.000000584 36 1 -0.000000401 0.000000507 -0.000000469 37 1 -0.000000337 0.000000187 -0.000000909 38 1 -0.000000148 0.000000402 0.000000502 39 1 -0.000000387 0.000000918 0.000000444 40 1 0.000000053 0.000000144 0.000000598 41 1 -0.000000522 0.000001256 0.000000756 42 1 0.000000565 -0.000000405 0.000001173 43 1 0.000000414 -0.000001208 -0.000000840 44 1 0.000000150 0.000000538 0.000001709 45 1 0.000000307 -0.000000977 -0.000001151 46 1 -0.000000193 0.000000150 -0.000000470 47 1 0.000000223 -0.000000852 -0.000001264 48 1 -0.000000286 0.000000304 -0.000000651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001709 RMS 0.000000590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000042 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 DE= 2.64D-11 DEPred=-7.22D-12 R=-3.65D+00 Trust test=-3.65D+00 RLast= 7.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-2.61396529D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 -0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59496 -0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 -0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 -0.00000 0.00000 -0.00000 -0.00000 1.86151 A3 2.09060 0.00000 0.00000 0.00000 0.00000 2.09060 A4 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 -0.00000 0.00000 -0.00000 -0.00000 2.26832 A6 1.95702 -0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 0.00000 0.00000 0.00000 0.00000 1.78985 A8 1.78952 -0.00000 0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 0.00000 0.00000 -0.00000 -0.00000 1.90030 A11 1.93689 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 -0.00000 0.00000 -0.00000 -0.00000 1.92264 A13 1.90726 0.00000 0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.94453 -0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 -0.00000 0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 -0.00000 0.00000 -0.00000 -0.00000 1.92505 A19 1.91038 -0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88470 0.00000 0.00000 0.00000 0.00000 1.88471 A21 1.91835 0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A23 1.88349 -0.00000 0.00000 0.00000 0.00000 1.88349 A24 1.89623 -0.00000 0.00000 -0.00000 -0.00000 1.89623 A25 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90749 -0.00000 0.00000 -0.00000 -0.00000 1.90749 A27 2.14424 0.00000 0.00000 0.00000 0.00000 2.14424 A28 2.10457 -0.00000 0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 0.00000 0.00000 -0.00000 -0.00000 2.03435 A30 1.91942 0.00000 0.00000 0.00000 0.00000 1.91942 A31 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A32 1.92369 -0.00000 0.00000 -0.00000 -0.00000 1.92369 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12173 -0.00000 0.00000 0.00000 0.00000 2.12173 A38 2.17768 0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04553 0.00000 0.00000 0.00000 0.00000 2.04553 A41 2.15577 0.00000 0.00000 0.00000 0.00000 2.15578 A42 2.13191 0.00000 0.00000 0.00000 0.00000 2.13192 A43 2.05488 0.00000 0.00000 0.00000 0.00000 2.05488 A44 2.09637 -0.00000 0.00000 -0.00000 -0.00000 2.09637 A45 2.00160 0.00000 0.00000 -0.00000 -0.00000 2.00160 A46 2.07282 0.00000 0.00000 -0.00000 -0.00000 2.07282 A47 2.20865 -0.00000 0.00000 0.00000 0.00000 2.20865 A48 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 A49 2.11211 0.00000 0.00000 0.00000 0.00000 2.11211 A50 2.12194 -0.00000 0.00000 -0.00000 -0.00000 2.12194 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12322 0.00000 0.00000 -0.00000 -0.00000 2.12321 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 1.92807 0.00000 0.00000 0.00000 0.00000 1.92807 A55 2.14073 -0.00000 0.00000 -0.00000 -0.00000 2.14072 A56 2.21437 0.00000 0.00000 0.00000 0.00000 2.21437 A57 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A58 2.11025 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.08999 A78 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A79 2.10278 0.00000 0.00000 0.00000 0.00000 2.10278 A80 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A81 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A82 2.09328 0.00000 0.00000 -0.00000 -0.00000 2.09328 A83 2.09586 0.00000 0.00000 0.00000 0.00000 2.09586 A84 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 A85 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D1 0.00526 -0.00000 0.00000 -0.00000 -0.00000 0.00526 D2 -3.12107 0.00000 0.00000 -0.00000 -0.00000 -3.12107 D3 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00477 D4 3.12494 0.00000 0.00000 0.00001 0.00001 3.12494 D5 -2.84355 -0.00000 0.00000 -0.00001 -0.00001 -2.84355 D6 -0.75946 -0.00000 0.00000 -0.00001 -0.00001 -0.75946 D7 1.35325 -0.00000 0.00000 -0.00000 -0.00000 1.35325 D8 3.00372 -0.00000 0.00000 -0.00001 -0.00001 3.00371 D9 0.01494 0.00000 0.00000 0.00000 0.00000 0.01494 D10 -1.01660 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 3.13550 D84 -0.00688 0.00000 0.00000 0.00000 0.00000 -0.00688 D85 0.00364 -0.00000 0.00000 -0.00000 -0.00000 0.00364 D86 -3.12485 -0.00000 0.00000 -0.00001 -0.00001 -3.12485 D87 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D88 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D89 -2.95860 -0.00000 0.00000 -0.00004 -0.00004 -2.95864 D90 0.18580 -0.00000 0.00000 -0.00004 -0.00004 0.18576 D91 0.20000 -0.00000 0.00000 -0.00004 -0.00004 0.19996 D92 -2.93878 -0.00000 0.00000 -0.00005 -0.00005 -2.93882 D93 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D94 0.00085 -0.00000 0.00000 -0.00000 -0.00000 0.00085 D95 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D96 3.13976 -0.00000 0.00000 -0.00000 -0.00000 3.13976 D97 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D98 -0.00291 0.00000 0.00000 0.00000 0.00000 -0.00291 D99 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 D100 3.13945 0.00000 0.00000 0.00000 0.00000 3.13945 D101 -3.12983 -0.00000 0.00000 -0.00000 -0.00000 -3.12983 D102 0.02596 -0.00000 0.00000 -0.00001 -0.00001 0.02595 D103 0.00896 0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11844 -0.00000 0.00000 -0.00001 -0.00001 -3.11844 D105 3.13140 0.00000 0.00000 0.00000 0.00000 3.13140 D106 -0.00692 0.00000 0.00000 0.00000 0.00000 -0.00692 D107 -0.00746 0.00000 0.00000 0.00000 0.00000 -0.00746 D108 3.13740 -0.00000 0.00000 0.00000 0.00000 3.13741 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13922 -0.00000 0.00000 -0.00000 -0.00000 -3.13922 D111 3.12324 -0.00000 0.00000 0.00000 0.00000 3.12324 D112 -0.01164 0.00000 0.00000 0.00000 0.00000 -0.01164 D113 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13818 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D116 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00007 D117 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D119 3.13304 0.00000 0.00000 0.00000 0.00000 3.13304 D120 -0.00560 0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.270172D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664384 2.622768 2 9 0 -3.555856 -0.969136 1.768333 3 9 0 -6.961807 -0.892987 -1.449298 4 8 0 -0.770954 0.251607 -1.224657 5 7 0 -2.109170 1.983783 0.749157 6 7 0 1.548946 -1.080071 0.259548 7 7 0 -1.832927 2.689725 -0.368476 8 7 0 -3.694830 3.487525 0.625665 9 7 0 8.590540 0.979969 -1.725816 10 6 0 -1.492861 -0.226077 -0.115074 11 6 0 -0.877926 -1.596622 0.293740 12 6 0 -1.355133 0.789132 1.047537 13 6 0 -2.971500 -0.419445 -0.464914 14 6 0 -0.803463 -2.546270 -0.903102 15 6 0 0.481909 -1.425980 0.908977 16 6 0 -3.932428 -0.776908 0.480841 17 6 0 -3.422344 -0.231619 -1.772449 18 6 0 2.645812 -0.977203 1.082635 19 6 0 -5.275402 -0.941799 0.182400 20 6 0 -4.759806 -0.387366 -2.124200 21 6 0 -3.227298 2.461600 1.316822 22 6 0 2.399121 -1.256201 2.404360 23 6 0 -5.667101 -0.739845 -1.134739 24 6 0 3.931037 -0.573823 0.499591 25 6 0 -2.812060 3.580255 -0.395595 26 6 0 5.129827 -0.655439 1.223765 27 6 0 3.964135 -0.089767 -0.816957 28 6 0 6.329467 -0.255647 0.656738 29 6 0 5.158999 0.311245 -1.394579 30 6 0 6.349588 0.232032 -0.658462 31 6 0 7.584889 0.644200 -1.247520 32 1 0 -1.542630 -2.019848 1.054480 33 1 0 -0.300456 1.052199 1.158498 34 1 0 -1.726038 0.385123 1.988287 35 1 0 -0.126059 -2.143082 -1.657142 36 1 0 -1.792342 -2.676693 -1.350659 37 1 0 -0.432886 -3.524745 -0.586523 38 1 0 -0.969631 1.204775 -1.298554 39 1 0 -2.689629 0.037805 -2.525141 40 1 0 -5.988799 -1.215306 0.951081 41 1 0 -5.101270 -0.239675 -3.142962 42 1 0 -3.649772 2.040188 2.217969 43 1 0 3.081134 -1.233108 3.242841 44 1 0 -2.880775 4.322627 -1.178454 45 1 0 5.131359 -1.046958 2.236301 46 1 0 3.035159 -0.032165 -1.374399 47 1 0 7.254498 -0.322821 1.220381 48 1 0 5.179398 0.688020 -2.412265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443494 0.000000 3 F 8.753987 4.686091 0.000000 4 O 4.558920 4.266601 6.299780 0.000000 5 N 4.998830 3.442579 6.054511 2.947406 0.000000 6 N 2.562469 5.324260 8.682631 3.059112 4.796742 7 N 5.879779 4.574024 6.348969 2.793788 1.350469 8 N 7.090671 4.602915 5.845297 4.737501 2.188791 9 N 9.348453 12.788394 15.667161 9.403150 11.028007 10 C 3.819705 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120813 6.367644 2.394352 3.813486 12 C 3.595579 2.907616 6.363843 2.406878 1.443882 13 C 4.992522 2.372978 4.137125 2.422793 2.827205 14 C 3.952141 4.147238 6.399756 2.816482 4.995620 15 C 1.750776 4.153401 7.826522 2.989374 4.285524 16 C 5.224041 1.355136 3.593890 3.736507 3.319289 17 C 6.226580 3.619240 3.615195 2.750173 3.604294 18 C 2.538183 6.239466 9.936002 4.302076 5.611462 19 C 6.539888 2.339395 2.347080 4.867656 4.348019 20 C 7.383135 4.115794 2.357955 4.138648 4.572133 21 C 5.877045 3.475882 5.731599 4.168550 1.341924 22 C 1.713894 5.995722 10.129638 5.049022 5.793262 23 C 7.492604 3.596909 1.341143 4.996330 4.860667 24 C 3.977812 7.603917 11.070415 5.075735 6.564125 25 C 7.021213 5.092423 6.191978 3.991661 2.086440 26 C 4.708228 8.708390 12.385851 6.452652 7.719704 27 C 4.964740 8.000455 10.973661 4.764853 6.605858 28 C 6.082119 9.973180 13.472177 7.362943 8.731219 29 C 6.284175 9.359064 12.180604 5.932687 7.760108 30 C 6.762410 10.268883 13.382239 7.143044 8.752178 31 C 8.187734 11.653945 14.629082 8.365092 9.987792 32 H 2.799490 2.380475 6.075047 3.308996 4.055028 33 H 3.259620 3.880118 7.413363 2.557684 2.075297 34 H 3.275443 2.287057 6.392482 3.354552 2.058628 35 H 4.394586 4.987538 6.952222 2.517433 5.172429 36 H 4.823999 3.969112 5.469434 3.103877 5.121489 37 H 3.893223 4.672197 7.092062 3.844781 5.910826 38 H 5.153863 4.562921 6.350552 0.976454 2.469519 39 H 6.420445 4.494241 4.502813 2.327721 3.852894 40 H 6.956526 2.578316 2.610068 5.840512 5.032541 41 H 8.336565 5.200119 2.599406 4.761606 5.389343 42 H 5.765096 3.044178 5.746472 4.830972 2.129329 43 H 2.451459 6.803932 11.090199 6.082886 6.595916 44 H 7.966704 6.094427 6.628033 4.585487 3.127499 45 H 4.442547 8.700158 12.643259 6.964323 7.988883 46 H 4.885520 7.361804 10.034239 3.819613 5.919262 47 H 6.788877 10.843511 14.476036 8.409284 9.655090 48 H 7.107346 9.824877 12.281520 6.083383 8.049647 6 7 8 9 10 6 N 0.000000 7 N 5.103219 0.000000 8 N 6.963775 2.256432 0.000000 9 N 7.600623 10.649615 12.757258 0.000000 10 C 3.181547 2.946482 4.380434 10.282218 0.000000 11 C 2.481473 4.441095 5.821828 10.018447 1.556813 12 C 3.542389 2.417774 3.596315 10.326873 1.549607 13 C 4.625550 3.312489 4.120313 11.714478 1.531715 14 C 3.005882 5.362953 6.863222 10.067697 2.545497 15 C 1.296140 4.891766 6.455071 8.858929 2.527481 16 C 5.494210 4.140868 4.273502 12.836693 2.570995 17 C 5.437151 3.609936 4.433648 12.073918 2.543586 18 C 1.375198 5.967511 7.768293 6.859862 4.373479 19 C 6.826185 5.034090 4.723728 14.127945 3.861135 20 C 6.779562 4.595397 4.869364 13.426096 3.838689 21 C 6.039352 2.199213 1.322424 12.292850 3.504597 22 C 2.313879 6.416321 7.924830 7.771260 4.749339 23 C 7.357386 5.200961 4.985933 14.373150 4.327580 24 C 2.447093 6.680387 8.640851 5.392372 5.469682 25 C 6.416091 1.323813 1.353091 11.770737 4.038211 26 C 3.732658 7.887034 9.767111 4.832300 6.770291 27 C 2.823597 6.444583 8.575426 4.834665 5.503638 28 C 4.867321 8.737903 10.700413 3.509382 7.860368 29 C 4.207657 7.456346 9.620834 3.511749 6.795079 30 C 5.060683 8.548561 10.636614 2.592397 7.874589 31 C 6.455771 9.677405 11.782419 1.163117 9.189416 32 H 3.327603 4.928403 5.928491 10.927492 2.141949 33 H 2.962258 2.713229 4.211473 9.347422 2.162823 34 H 3.982569 3.298021 3.918900 10.980901 2.202740 35 H 2.758503 5.284892 7.046352 9.259442 2.814432 36 H 4.038091 5.455710 6.747067 11.014361 2.760775 37 H 3.258823 6.373955 7.828258 10.149515 3.496716 38 H 3.740513 1.953305 4.042311 9.572354 1.929180 39 H 5.193232 3.523893 4.778973 11.347634 2.703758 40 H 7.570609 5.853355 5.242596 14.984730 4.725327 41 H 7.517228 5.192419 5.483853 13.818882 4.710510 42 H 6.371664 3.226844 2.152265 12.903594 3.902731 43 H 3.357239 7.251084 8.663006 7.742016 5.762910 44 H 7.132982 2.102480 2.148239 11.960938 4.873171 45 H 4.091739 8.321595 10.052726 5.636731 7.076941 46 H 2.444733 5.667348 7.853740 5.657753 4.703878 47 H 5.835233 9.704700 11.608627 3.487455 8.849243 48 H 4.841994 7.573414 9.788675 3.491753 7.115595 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068515 0.000000 15 C 1.502261 2.881083 3.850548 2.488144 0.000000 16 C 3.168109 3.068562 1.394853 3.851800 4.482294 17 C 3.550554 3.642474 1.395775 3.601654 4.884643 18 C 3.663710 4.373641 5.853221 4.278156 2.216762 19 C 4.447356 4.371852 2.449455 4.873487 5.823141 20 C 4.730510 4.799568 2.439733 4.669540 6.144466 21 C 4.799522 2.524810 3.397121 5.990142 5.388676 22 C 3.912754 4.485396 6.146256 4.781227 2.437354 23 C 5.070583 5.068842 2.795994 5.193438 6.515971 24 C 4.920836 5.486482 6.971307 5.317292 3.576347 25 C 5.569211 3.463471 4.003477 6.467329 6.133068 26 C 6.151738 6.646243 8.278818 6.580482 4.721861 27 C 5.191322 5.704684 6.952385 5.363937 4.109770 28 C 7.340061 7.765138 9.369788 7.652369 5.968856 29 C 6.552469 6.973251 8.216033 6.630075 5.495407 30 C 7.515825 7.910975 9.345832 7.677562 6.295675 31 C 8.889096 9.231051 10.638664 8.981213 7.706391 32 H 1.095297 2.815239 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177582 2.610694 34 H 2.741915 1.088946 2.866478 4.219519 3.052873 35 H 2.160986 4.174181 3.533959 1.090877 2.732916 36 H 2.169506 4.237268 2.696318 1.093251 3.441287 37 H 2.165775 4.704277 4.012760 1.093144 2.734627 38 H 3.223607 2.413610 2.709341 3.775492 3.728409 39 H 3.728231 3.887081 2.129099 3.586931 4.898416 40 H 5.167061 5.049548 3.426738 5.665437 6.474274 41 H 5.611493 5.714216 3.426394 5.367355 6.999815 42 H 4.961066 2.863638 3.702392 6.235235 5.549645 43 H 4.950101 5.346894 7.144500 5.831238 3.498584 44 H 6.419990 4.446145 4.796313 7.181421 6.979362 45 H 6.339336 6.845360 8.564266 6.879382 4.850034 46 H 4.532378 5.080843 6.087455 4.612794 3.698055 47 H 8.283572 8.682860 10.364391 8.624595 6.868908 48 H 7.016639 7.394629 8.453152 6.966551 6.129114 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608746 6.747586 0.000000 19 C 1.385581 2.785608 7.972284 0.000000 20 C 2.760894 1.391686 8.091655 2.427681 0.000000 21 C 3.418188 4.103056 6.809819 4.130952 4.722903 22 C 6.634618 7.237745 1.373191 7.995889 8.515454 23 C 2.370772 2.388284 8.606835 1.388909 1.387969 24 C 7.866110 7.703992 1.467808 9.219248 9.080188 25 C 4.583475 4.098605 7.262504 5.181806 4.745926 26 C 9.093468 9.071745 2.508741 10.461130 10.444404 27 C 8.031946 7.449373 2.476685 9.332401 8.826359 28 C 10.276631 10.049843 3.777743 11.634809 11.433413 29 C 9.346407 8.606796 3.756700 10.627027 9.970111 30 C 10.394028 9.846146 4.267508 11.714321 11.222775 31 C 11.732663 11.054492 5.696759 13.036378 12.418704 32 H 2.754105 3.837006 4.316358 3.981997 4.808246 33 H 4.122629 4.470439 3.578369 5.447832 5.721386 34 H 2.913909 4.171446 4.667892 4.197610 5.168465 35 H 4.574477 3.812149 4.068037 5.598457 4.977177 36 H 3.397579 2.968704 5.339138 4.182324 3.826909 37 H 4.575660 4.603038 4.330640 5.541914 5.561460 38 H 3.983903 2.881598 4.847940 5.033951 4.193093 39 H 3.353242 1.084438 6.520216 3.869964 2.151083 40 H 2.154526 3.869361 8.638895 1.083796 3.413687 41 H 3.845355 2.167294 8.855332 3.403135 1.084567 42 H 3.321677 4.597420 7.073049 3.959603 5.097021 43 H 7.551610 8.273533 2.218442 8.904092 9.539431 44 H 5.464842 4.624639 7.983978 5.941409 5.158413 45 H 9.236168 9.481597 2.741122 10.608027 10.829782 46 H 7.248712 6.472833 2.661147 8.503910 7.838996 47 H 11.220536 11.088747 4.656949 12.588047 12.471323 48 H 9.671682 8.674391 4.626699 10.894559 10.001360 21 22 23 24 25 21 C 0.000000 22 C 6.830913 0.000000 23 C 4.712964 8.823592 0.000000 24 C 7.818147 2.537824 9.737703 0.000000 25 C 2.087147 7.641168 5.230761 7.970388 0.000000 26 C 8.919985 3.035042 11.051847 1.402920 9.145327 27 C 7.923332 3.766526 9.658379 1.403105 7.717735 28 C 9.957454 4.416210 12.139253 2.424540 9.969406 29 C 9.072249 4.950329 10.880108 2.424689 8.673072 30 C 10.029430 5.215545 12.065330 2.799978 9.757842 31 C 11.259760 6.621175 13.324547 4.229257 10.837100 32 H 4.794821 4.235886 4.841730 5.688578 5.922443 33 H 3.252365 3.764119 6.105017 4.580791 3.887728 34 H 2.648849 4.459147 5.152748 5.927756 4.131731 35 H 6.298034 4.864041 5.739784 4.855317 6.446913 36 H 5.964613 5.803992 4.337253 6.372014 6.411036 37 H 6.875157 4.702333 5.954260 5.378793 7.495195 38 H 3.676528 5.578214 5.086708 5.514825 3.138915 39 H 4.574336 7.202069 3.376877 7.304541 4.135083 40 H 4.612948 8.512984 2.163376 9.950804 5.907844 41 H 5.540607 9.384134 2.145529 9.744867 5.232626 42 H 1.080805 6.891301 4.799879 8.200887 3.147107 43 H 7.560207 1.081076 9.794801 2.946593 8.434240 44 H 3.132076 8.475682 5.778767 8.555224 1.081067 45 H 9.111672 2.745387 11.316578 2.163513 9.562211 46 H 7.258092 4.022665 8.734276 2.146586 6.942450 47 H 10.845753 5.084063 13.141089 3.409975 10.917004 48 H 9.366120 5.891503 11.014418 3.410213 8.734722 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453045 1.429280 32 H 6.812632 6.127964 8.077160 7.506245 8.384046 33 H 5.692825 4.836657 6.776290 6.072303 6.942413 34 H 6.976399 6.361838 8.189919 7.671569 8.499673 35 H 6.175520 4.653139 7.112684 5.833053 6.969400 36 H 7.656994 6.333565 8.709471 7.566429 8.673571 37 H 6.515661 5.584440 7.613286 6.829126 7.753741 38 H 6.857542 5.123459 7.696287 6.194169 7.411270 39 H 8.699355 6.870716 9.568414 7.934349 9.231991 40 H 11.136052 10.171219 12.359096 11.493733 12.526820 41 H 11.131779 9.360253 12.045734 10.422739 11.726781 42 H 9.237760 8.468711 10.358258 9.676477 10.560799 43 H 2.933856 4.309162 4.265563 5.311140 5.296187 44 H 9.732500 8.151853 10.447827 8.987540 10.109548 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395079 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254336 3.315311 0.000000 34 H 9.860575 2.586411 1.779276 0.000000 35 H 8.209474 3.061822 4.262401 4.716026 0.000000 36 H 9.948439 2.505693 4.735634 4.530748 1.776280 37 H 9.061002 2.487797 4.900107 4.856846 1.774644 38 H 8.573020 4.032777 2.551114 3.470923 3.471073 39 H 10.371391 4.285233 4.506256 4.628193 3.475856 40 H 13.875757 4.519558 6.127140 4.669936 6.483465 41 H 12.857394 5.783723 6.574139 6.173514 5.530221 42 H 11.839595 4.719920 3.649181 2.548087 6.703192 43 H 6.631097 5.175623 4.582822 5.225082 5.926549 44 H 11.093499 6.855919 4.776515 5.183204 7.044359 45 H 4.584413 6.847287 5.922223 7.009726 6.633312 46 H 4.601480 5.550359 4.326401 5.843867 3.811721 47 H 2.671109 8.960853 7.679313 9.041067 8.128106 48 H 2.673002 8.033462 6.550708 8.194000 6.060794 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812842 0.000000 39 H 3.090798 4.641432 2.413447 0.000000 40 H 5.004390 6.210145 6.009135 4.953679 0.000000 41 H 4.483349 6.254668 4.749601 2.504937 4.301250 42 H 6.199526 7.012989 4.499667 5.237223 4.204081 43 H 6.850909 5.680138 6.555627 8.257514 9.355008 44 H 7.085537 8.241590 3.658948 4.495532 6.698018 45 H 7.966175 6.713314 7.401863 9.220405 11.195447 46 H 5.504439 4.984596 4.192150 5.839717 9.393589 47 H 9.695167 8.521332 8.735839 10.632245 13.276068 48 H 7.813671 7.251100 6.270402 7.896651 11.817926 41 42 43 44 45 41 H 0.000000 42 H 6.003682 0.000000 43 H 10.426750 7.554464 0.000000 44 H 5.441001 4.163721 9.271375 0.000000 45 H 11.588566 9.308011 2.291549 10.231680 0.000000 46 H 8.329007 7.866897 4.771089 7.348530 4.296628 47 H 13.103842 11.201880 4.726091 11.404313 2.462557 48 H 10.348269 10.060897 6.330376 8.927432 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864662 0.0631279 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3647908995 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3104469767 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3093 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 1461 484. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000336 -0.000000992 -0.000000600 2 9 0.000000223 -0.000000288 0.000000366 3 9 -0.000000392 0.000000884 0.000000847 4 8 -0.000000150 0.000000402 0.000000145 5 7 0.000000091 -0.000000080 0.000000801 6 7 -0.000000156 -0.000000349 -0.000000459 7 7 0.000000180 0.000000171 0.000001038 8 7 0.000000316 0.000000042 0.000001527 9 7 -0.000000326 -0.000000167 -0.000001025 10 6 -0.000000094 0.000000130 0.000000315 11 6 0.000000069 -0.000000001 -0.000000370 12 6 0.000000332 -0.000000221 0.000000386 13 6 -0.000000113 0.000000362 0.000000327 14 6 -0.000000362 0.000000296 -0.000000550 15 6 0.000000095 -0.000000114 -0.000000532 16 6 0.000000107 0.000000128 0.000000479 17 6 -0.000000317 0.000000750 0.000000441 18 6 0.000000123 -0.000000591 -0.000000667 19 6 -0.000000219 0.000000309 0.000000465 20 6 -0.000000444 0.000000920 0.000000678 21 6 0.000000606 -0.000000155 0.000001368 22 6 0.000000253 -0.000000768 -0.000000658 23 6 0.000000021 0.000000756 0.000000803 24 6 0.000000092 -0.000000455 -0.000000811 25 6 0.000000285 0.000000291 0.000001594 26 6 0.000000309 -0.000000693 -0.000001038 27 6 -0.000000107 -0.000000002 -0.000000722 28 6 -0.000000003 -0.000000644 -0.000001199 29 6 -0.000000063 0.000000017 -0.000000632 30 6 -0.000000087 -0.000000276 -0.000000924 31 6 -0.000000130 -0.000000179 -0.000001063 32 1 0.000000026 -0.000000239 -0.000000267 33 1 0.000000233 -0.000000266 0.000000374 34 1 0.000000305 -0.000000507 0.000000401 35 1 -0.000000397 0.000000483 -0.000000576 36 1 -0.000000395 0.000000499 -0.000000461 37 1 -0.000000330 0.000000191 -0.000000960 38 1 -0.000000064 0.000000465 0.000000541 39 1 -0.000000388 0.000000897 0.000000487 40 1 0.000000124 0.000000134 0.000000680 41 1 -0.000000503 0.000001257 0.000000785 42 1 0.000000447 -0.000000371 0.000001210 43 1 0.000000484 -0.000001113 -0.000000841 44 1 0.000000092 0.000000538 0.000001741 45 1 0.000000300 -0.000001066 -0.000001080 46 1 -0.000000224 0.000000186 -0.000000516 47 1 0.000000175 -0.000000904 -0.000001233 48 1 -0.000000358 0.000000331 -0.000000618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001741 RMS 0.000000592 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 0.000000041 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= -2.41D-11 DEPred=-1.27D-11 R= 1.90D+00 Trust test= 1.90D+00 RLast= 9.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-2.66040408D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664417D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 -0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59496 0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.283090D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748934 -1.664388 2.622772 2 9 0 -3.555854 -0.969138 1.768336 3 9 0 -6.961811 -0.892988 -1.449289 4 8 0 -0.770954 0.251591 -1.224662 5 7 0 -2.109163 1.983783 0.749140 6 7 0 1.548944 -1.080077 0.259551 7 7 0 -1.832916 2.689715 -0.368498 8 7 0 -3.694806 3.487542 0.625647 9 7 0 8.590530 0.979999 -1.725807 10 6 0 -1.492862 -0.226085 -0.115076 11 6 0 -0.877928 -1.596629 0.293745 12 6 0 -1.355132 0.789130 1.047529 13 6 0 -2.971501 -0.419451 -0.464913 14 6 0 -0.803467 -2.546283 -0.903091 15 6 0 0.481907 -1.425984 0.908981 16 6 0 -3.932428 -0.776911 0.480844 17 6 0 -3.422347 -0.231628 -1.772448 18 6 0 2.645810 -0.977207 1.082637 19 6 0 -5.275403 -0.941800 0.182406 20 6 0 -4.759811 -0.387372 -2.124196 21 6 0 -3.227282 2.461616 1.316808 22 6 0 2.399120 -1.256200 2.404363 23 6 0 -5.667104 -0.739847 -1.134732 24 6 0 3.931034 -0.573823 0.499593 25 6 0 -2.812039 3.580257 -0.395618 26 6 0 5.129830 -0.655480 1.223751 27 6 0 3.964123 -0.089721 -0.816939 28 6 0 6.329469 -0.255681 0.656725 29 6 0 5.158986 0.311299 -1.394558 30 6 0 6.349581 0.232047 -0.658456 31 6 0 7.584881 0.644223 -1.247513 32 1 0 -1.542632 -2.019850 1.054488 33 1 0 -0.300455 1.052194 1.158493 34 1 0 -1.726042 0.385128 1.988279 35 1 0 -0.126064 -2.143099 -1.657134 36 1 0 -1.792347 -2.676708 -1.350647 37 1 0 -0.432891 -3.524757 -0.586508 38 1 0 -0.969625 1.204760 -1.298563 39 1 0 -2.689632 0.037793 -2.525141 40 1 0 -5.988799 -1.215304 0.951090 41 1 0 -5.101276 -0.239682 -3.142957 42 1 0 -3.649758 2.040215 2.217959 43 1 0 3.081134 -1.233098 3.242843 44 1 0 -2.880750 4.322625 -1.178481 45 1 0 5.131368 -1.047040 2.236271 46 1 0 3.035142 -0.032089 -1.374370 47 1 0 7.254505 -0.322887 1.220356 48 1 0 5.179378 0.688111 -2.412231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443494 0.000000 3 F 8.753989 4.686091 0.000000 4 O 4.558924 4.266602 6.299780 0.000000 5 N 4.998837 3.442589 6.054510 2.947404 0.000000 6 N 2.562469 5.324257 8.682632 3.059110 4.796737 7 N 5.879784 4.574033 6.348971 2.793785 1.350469 8 N 7.090679 4.602938 5.845316 4.737503 2.188791 9 N 9.348451 12.788386 15.667158 9.403143 11.027982 10 C 3.819708 2.890555 5.668712 1.407305 2.451574 11 C 2.841767 3.120809 6.367646 2.394352 3.813486 12 C 3.595586 2.907619 6.363841 2.406879 1.443882 13 C 4.992525 2.372978 4.137125 2.422793 2.827205 14 C 3.952139 4.147234 6.399759 2.816481 4.995620 15 C 1.750776 4.153398 7.826523 2.989374 4.285523 16 C 5.224043 1.355136 3.593891 3.736508 3.319294 17 C 6.226584 3.619240 3.615195 2.750174 3.604290 18 C 2.538183 6.239463 9.936002 4.302075 5.611458 19 C 6.539890 2.339395 2.347080 4.867657 4.348022 20 C 7.383139 4.115795 2.357955 4.138649 4.572129 21 C 5.877053 3.475904 5.731611 4.168553 1.341924 22 C 1.713894 5.995720 10.129639 5.049022 5.793261 23 C 7.492606 3.596909 1.341144 4.996331 4.860666 24 C 3.977812 7.603912 11.070415 5.075732 6.564115 25 C 7.021218 5.092440 6.191991 3.991661 2.086440 26 C 4.708228 8.708391 12.385853 6.452655 7.719715 27 C 4.964739 8.000443 10.973657 4.764839 6.605818 28 C 6.082118 9.973180 13.472178 7.362944 8.731223 29 C 6.284174 9.359052 12.180601 5.932674 7.760067 30 C 6.762409 10.268876 13.382238 7.143038 8.752158 31 C 8.187732 11.653938 14.629080 8.365085 9.987769 32 H 2.799489 2.380471 6.075050 3.308997 4.055031 33 H 3.259624 3.880118 7.413362 2.557687 2.075297 34 H 3.275455 2.287055 6.392474 3.354552 2.058627 35 H 4.394586 4.987534 6.952224 2.517430 5.172426 36 H 4.823998 3.969107 5.469438 3.103876 5.121489 37 H 3.893220 4.672193 7.092066 3.844780 5.910826 38 H 5.153865 4.562925 6.350556 0.976455 2.469517 39 H 6.420449 4.494241 4.502813 2.327720 3.852888 40 H 6.956525 2.578315 2.610069 5.840512 5.032546 41 H 8.336569 5.200119 2.599406 4.761606 5.389338 42 H 5.765106 3.044205 5.746484 4.830976 2.129330 43 H 2.451460 6.803930 11.090200 6.082885 6.595913 44 H 7.966709 6.094444 6.628047 4.585487 3.127499 45 H 4.442547 8.700164 12.643261 6.964330 7.988913 46 H 4.885519 7.361787 10.034233 3.819588 5.919199 47 H 6.788877 10.843514 14.476038 8.409288 9.655106 48 H 7.107344 9.824861 12.281515 6.083364 8.049588 6 7 8 9 10 6 N 0.000000 7 N 5.103211 0.000000 8 N 6.963770 2.256432 0.000000 9 N 7.600624 10.649584 12.757217 0.000000 10 C 3.181545 2.946481 4.380440 10.282211 0.000000 11 C 2.481472 4.441094 5.821834 10.018448 1.556813 12 C 3.542386 2.417774 3.596316 10.326858 1.549606 13 C 4.625549 3.312490 4.120326 11.714473 1.531716 14 C 3.005884 5.362950 6.863230 10.067706 2.545496 15 C 1.296140 4.891763 6.455072 8.858929 2.527481 16 C 5.494208 4.140873 4.273523 12.836686 2.570995 17 C 5.437152 3.609932 4.433657 12.073915 2.543586 18 C 1.375197 5.967504 7.768284 6.859861 4.373477 19 C 6.826184 5.034095 4.723750 14.127940 3.861135 20 C 6.779563 4.595395 4.869376 13.426094 3.838689 21 C 6.039348 2.199213 1.322424 12.292818 3.504603 22 C 2.313879 6.416318 7.924826 7.771257 4.749340 23 C 7.357386 5.200962 4.985951 14.373147 4.327580 24 C 2.447093 6.680373 8.640834 5.392371 5.469678 25 C 6.416084 1.323813 1.353091 11.770697 4.038214 26 C 3.732655 7.887042 9.767117 4.832299 6.770294 27 C 2.823602 6.444535 8.575376 4.834664 5.503625 28 C 4.867319 8.737904 10.700410 3.509382 7.860369 29 C 4.207661 7.456297 9.620779 3.511748 6.795067 30 C 5.060684 8.548536 10.636583 2.592396 7.874583 31 C 6.455771 9.677376 11.782382 1.163116 9.189410 32 H 3.327603 4.928403 5.928501 10.927492 2.141950 33 H 2.962255 2.713230 4.211469 9.347406 2.162824 34 H 3.982570 3.298021 3.918900 10.980891 2.202738 35 H 2.758505 5.284886 7.046356 9.259453 2.814431 36 H 4.038092 5.455709 6.747078 11.014371 2.760775 37 H 3.258826 6.373952 7.828266 10.149529 3.496716 38 H 3.740507 1.953301 4.042312 9.572336 1.929180 39 H 5.193233 3.523885 4.778976 11.347632 2.703758 40 H 7.570606 5.853362 5.242621 14.984724 4.725327 41 H 7.517230 5.192415 5.483861 13.818881 4.710510 42 H 6.371663 3.226844 2.152265 12.903565 3.902739 43 H 3.357239 7.251079 8.662998 7.742010 5.762910 44 H 7.132974 2.102480 2.148238 11.960893 4.873174 45 H 4.091732 8.321623 10.052755 5.636732 7.076949 46 H 2.444742 5.667274 7.853667 5.657752 4.703858 47 H 5.835230 9.704713 11.608638 3.487455 8.849247 48 H 4.841999 7.573343 9.788598 3.491752 7.115578 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529642 3.903106 3.068515 0.000000 15 C 1.502261 2.881083 3.850549 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851798 4.482293 17 C 3.550557 3.642471 1.395775 3.601659 4.884645 18 C 3.663709 4.373639 5.853221 4.278158 2.216762 19 C 4.447357 4.371851 2.449456 4.873488 5.823141 20 C 4.730513 4.799565 2.439733 4.669545 6.144468 21 C 4.799529 2.524810 3.397132 5.990149 5.388678 22 C 3.912754 4.485397 6.146257 4.781227 2.437355 23 C 5.070584 5.068839 2.795994 5.193441 6.515971 24 C 4.920836 5.486477 6.971305 5.317295 3.576347 25 C 5.569215 3.463472 4.003486 6.467332 6.133067 26 C 6.151734 6.646254 8.278821 6.580472 4.721858 27 C 5.191325 5.704656 6.952376 5.363957 4.109772 28 C 7.340059 7.765143 9.369788 7.652363 5.968854 29 C 6.552472 6.973223 8.216025 6.630095 5.495408 30 C 7.515826 7.910963 9.345827 7.677569 6.295675 31 C 8.889096 9.231037 10.638659 8.981221 7.706391 32 H 1.095297 2.815240 2.628978 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177582 2.610692 34 H 2.741916 1.088946 2.866473 4.219519 3.052876 35 H 2.160986 4.174180 3.533959 1.090877 2.732916 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704278 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709344 3.775491 3.728406 39 H 3.728234 3.887077 2.129099 3.586937 4.898419 40 H 5.167060 5.049547 3.426737 5.665435 6.474272 41 H 5.611497 5.714212 3.426394 5.367361 6.999818 42 H 4.961076 2.863639 3.702404 6.235246 5.549650 43 H 4.950102 5.346894 7.144500 5.831240 3.498585 44 H 6.419993 4.446146 4.796322 7.181423 6.979360 45 H 6.339329 6.845386 8.564272 6.879360 4.850029 46 H 4.532385 5.080797 6.087440 4.612830 3.698060 47 H 8.283568 8.682874 10.364394 8.624583 6.868905 48 H 7.016645 7.394590 8.453140 6.966580 6.129117 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608744 6.747587 0.000000 19 C 1.385581 2.785609 7.972283 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418205 4.103061 6.809813 4.130969 4.722910 22 C 6.634617 7.237747 1.373191 7.995889 8.515456 23 C 2.370772 2.388284 8.606835 1.388908 1.387969 24 C 7.866107 7.703991 1.467808 9.219246 9.080188 25 C 4.583489 4.098610 7.262495 5.181821 4.745933 26 C 9.093469 9.071747 2.508740 10.461131 10.444407 27 C 8.031936 7.449368 2.476685 9.332394 8.826355 28 C 10.276631 10.049844 3.777743 11.634809 11.433415 29 C 9.346398 8.606791 3.756700 10.627020 9.970107 30 C 10.394023 9.846144 4.267507 11.714317 11.222774 31 C 11.732657 11.054490 5.696758 13.036374 12.418702 32 H 2.754104 3.837009 4.316357 3.981997 4.808249 33 H 4.122629 4.470439 3.578365 5.447832 5.721385 34 H 2.913903 4.171439 4.667894 4.197604 5.168458 35 H 4.574476 3.812152 4.068038 5.598457 4.977181 36 H 3.397578 2.968709 5.339139 4.182324 3.826915 37 H 4.575659 4.603043 4.330641 5.541915 5.561466 38 H 3.983907 2.881601 4.847934 5.033956 4.193097 39 H 3.353242 1.084438 6.520217 3.869965 2.151084 40 H 2.154525 3.869361 8.638893 1.083796 3.413688 41 H 3.845355 2.167294 8.855334 3.403135 1.084567 42 H 3.321697 4.597427 7.073046 3.959622 5.097029 43 H 7.551609 8.273534 2.218441 8.904092 9.539433 44 H 5.464857 4.624645 7.983968 5.941426 5.158422 45 H 9.236173 9.481601 2.741121 10.608030 10.829785 46 H 7.248698 6.472824 2.661149 8.503898 7.838989 47 H 11.220539 11.088750 4.656949 12.588050 12.471326 48 H 9.671669 8.674383 4.626699 10.894549 10.001355 21 22 23 24 25 21 C 0.000000 22 C 6.830910 0.000000 23 C 4.712976 8.823592 0.000000 24 C 7.818134 2.537824 9.737701 0.000000 25 C 2.087147 7.641164 5.230773 7.970371 0.000000 26 C 8.919993 3.035044 11.051848 1.402920 9.145332 27 C 7.923289 3.766523 9.658374 1.403105 7.717682 28 C 9.957454 4.416211 12.139254 2.424540 9.969403 29 C 9.072203 4.950325 10.880103 2.424688 8.673016 30 C 10.029405 5.215543 12.065328 2.799977 9.757811 31 C 11.259730 6.621172 13.324543 4.229256 10.837064 32 H 4.794830 4.235886 4.841731 5.688578 5.922449 33 H 3.252361 3.764117 6.105015 4.580783 3.887726 34 H 2.648849 4.459153 5.152740 5.927756 4.131731 35 H 6.298038 4.864042 5.739786 4.855321 6.446913 36 H 5.964623 5.803993 4.337256 6.372017 6.411042 37 H 6.875165 4.702334 5.954264 5.378798 7.495199 38 H 3.676529 5.578210 5.086712 5.514815 3.138914 39 H 4.574337 7.202071 3.376877 7.304541 4.135082 40 H 4.612967 8.512982 2.163377 9.950801 5.907862 41 H 5.540611 9.384136 2.145529 9.744868 5.232630 42 H 1.080805 6.891301 4.799892 8.200877 3.147107 43 H 7.560202 1.081076 9.794801 2.946591 8.434232 44 H 3.132076 8.475676 5.778780 8.555205 1.081067 45 H 9.111701 2.745393 11.316581 2.163512 9.562239 46 H 7.258028 4.022661 8.734268 2.146587 6.942372 47 H 10.845765 5.084065 13.141091 3.409975 10.917015 48 H 9.366054 5.891498 11.014410 3.410213 8.734642 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812628 6.127968 8.077157 7.506248 8.384047 33 H 5.692838 4.836623 6.776296 6.072272 6.942400 34 H 6.976414 6.361817 8.189928 7.671548 8.499667 35 H 6.175511 4.653163 7.112679 5.833076 6.969409 36 H 7.656985 6.333584 8.709466 7.566448 8.673579 37 H 6.515647 5.584470 7.613277 6.829155 7.753752 38 H 6.857545 5.123428 7.696285 6.194139 7.411254 39 H 8.699357 6.870712 9.568416 7.934345 9.231989 40 H 11.136052 10.171210 12.359095 11.493724 12.526815 41 H 11.131782 9.360252 12.045736 10.422737 11.726781 42 H 9.237770 8.468673 10.358260 9.676436 10.560778 43 H 2.933860 4.309155 4.265563 5.311132 5.296181 44 H 9.732504 8.151797 10.447822 8.987479 10.109514 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254321 3.315309 0.000000 34 H 9.860566 2.586411 1.779276 0.000000 35 H 8.209484 3.061822 4.262401 4.716026 0.000000 36 H 9.948448 2.505692 4.735634 4.530746 1.776280 37 H 9.061014 2.487798 4.900107 4.856848 1.774644 38 H 8.573003 4.032778 2.551115 3.470921 3.471070 39 H 10.371389 4.285237 4.506256 4.628187 3.475861 40 H 13.875751 4.519556 6.127138 4.669929 6.483463 41 H 12.857394 5.783727 6.574139 6.173506 5.530226 42 H 11.839569 4.719934 3.649177 2.548088 6.703199 43 H 6.631091 5.175624 4.582818 5.225087 5.926551 44 H 11.093459 6.855924 4.776514 5.183204 7.044358 45 H 4.584413 6.847279 5.922253 7.009756 6.633290 46 H 4.601479 5.550366 4.326346 5.843831 3.811764 47 H 2.671109 8.960849 7.679329 9.041085 8.128095 48 H 2.673002 8.033468 6.550663 8.193968 6.060828 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968044 4.812841 0.000000 39 H 3.090805 4.641438 2.413448 0.000000 40 H 5.004388 6.210145 6.009139 4.953679 0.000000 41 H 4.483356 6.254676 4.749605 2.504938 4.301251 42 H 6.199539 7.013001 4.499669 5.237226 4.204102 43 H 6.850910 5.680141 6.555622 8.257515 9.355006 44 H 7.085543 8.241593 3.658948 4.495532 6.698037 45 H 7.966154 6.713280 7.401876 9.220409 11.195450 46 H 5.504473 4.984647 4.192100 5.839709 9.393576 47 H 9.695156 8.521313 8.735844 10.632248 13.276069 48 H 7.813700 7.251143 6.270360 7.896644 11.817914 41 42 43 44 45 41 H 0.000000 42 H 6.003687 0.000000 43 H 10.426752 7.554461 0.000000 44 H 5.441006 4.163721 9.271366 0.000000 45 H 11.588568 9.308042 2.291563 10.231708 0.000000 46 H 8.329003 7.866840 4.771080 7.348448 4.296628 47 H 13.103845 11.201894 4.726094 11.404324 2.462558 48 H 10.348266 10.060839 6.330366 8.927345 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864656 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3646566500 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3103127724 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3490 797. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2485 984. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000270 -0.000000630 -0.000000517 2 9 0.000000216 -0.000000243 0.000000212 3 9 -0.000000234 0.000000910 0.000000904 4 8 -0.000000161 0.000000354 0.000000274 5 7 0.000000317 -0.000000153 0.000001305 6 7 0.000000098 -0.000000041 -0.000000602 7 7 0.000000249 0.000000266 0.000000954 8 7 0.000000529 -0.000000119 0.000001738 9 7 -0.000000035 -0.000000076 -0.000001175 10 6 0.000000003 0.000000088 0.000000045 11 6 -0.000000193 -0.000000072 -0.000000256 12 6 0.000000181 -0.000000284 0.000000514 13 6 -0.000000150 0.000000306 0.000000454 14 6 -0.000000280 0.000000317 -0.000000632 15 6 0.000000091 -0.000000505 -0.000000459 16 6 -0.000000003 0.000000140 0.000000369 17 6 -0.000000211 0.000000731 0.000000619 18 6 0.000000042 -0.000000433 -0.000000776 19 6 0.000000216 0.000000311 0.000000770 20 6 -0.000000267 0.000000968 0.000000625 21 6 0.000000130 -0.000000007 0.000001051 22 6 0.000000387 -0.000001012 -0.000000786 23 6 -0.000000465 0.000000669 0.000000685 24 6 0.000000066 -0.000000405 -0.000000750 25 6 -0.000000065 0.000000481 0.000001503 26 6 0.000000047 -0.000000757 -0.000000983 27 6 -0.000000130 -0.000000102 -0.000000604 28 6 0.000000186 -0.000000616 -0.000001071 29 6 -0.000000191 0.000000016 -0.000000767 30 6 0.000000018 -0.000000239 -0.000001019 31 6 -0.000000428 -0.000000295 -0.000000864 32 1 0.000000055 -0.000000175 -0.000000356 33 1 0.000000345 -0.000000359 0.000000362 34 1 0.000000407 -0.000000419 0.000000406 35 1 -0.000000424 0.000000461 -0.000000578 36 1 -0.000000387 0.000000509 -0.000000462 37 1 -0.000000338 0.000000188 -0.000000903 38 1 -0.000000163 0.000000420 0.000000509 39 1 -0.000000399 0.000000917 0.000000431 40 1 0.000000035 0.000000144 0.000000586 41 1 -0.000000537 0.000001256 0.000000739 42 1 0.000000632 -0.000000387 0.000001103 43 1 0.000000417 -0.000001216 -0.000000832 44 1 0.000000184 0.000000507 0.000001711 45 1 0.000000294 -0.000000978 -0.000001148 46 1 -0.000000205 0.000000144 -0.000000458 47 1 0.000000171 -0.000000857 -0.000001265 48 1 -0.000000319 0.000000282 -0.000000606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001738 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000053 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= 2.23D-11 DEPred=-1.28D-11 R=-1.74D+00 Trust test=-1.74D+00 RLast= 9.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-3.94945902D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664430D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003103 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 -0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 -0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 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0.00000 -0.00001 -0.00001 0.02595 D103 0.00896 0.00000 0.00000 -0.00000 -0.00000 0.00896 D104 -3.11844 -0.00000 0.00000 -0.00001 -0.00001 -3.11844 D105 3.13140 0.00000 0.00000 0.00000 0.00000 3.13140 D106 -0.00692 0.00000 0.00000 0.00000 0.00000 -0.00692 D107 -0.00746 0.00000 0.00000 0.00000 0.00000 -0.00746 D108 3.13740 -0.00000 0.00000 0.00000 0.00000 3.13741 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13922 -0.00000 0.00000 -0.00000 -0.00000 -3.13922 D111 3.12324 -0.00000 0.00000 0.00000 0.00000 3.12324 D112 -0.01164 0.00000 0.00000 0.00000 0.00000 -0.01164 D113 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13818 -0.00000 0.00000 -0.00000 -0.00000 -3.13818 D115 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D116 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00007 D117 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D119 3.13304 0.00000 0.00000 0.00000 0.00000 3.13304 D120 -0.00560 0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.772752D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748932 -1.664382 2.622766 2 9 0 -3.555855 -0.969135 1.768333 3 9 0 -6.961808 -0.892986 -1.449296 4 8 0 -0.770954 0.251609 -1.224658 5 7 0 -2.109171 1.983783 0.749159 6 7 0 1.548947 -1.080070 0.259547 7 7 0 -1.832930 2.689726 -0.368474 8 7 0 -3.694833 3.487522 0.625670 9 7 0 8.590542 0.979964 -1.725815 10 6 0 -1.492861 -0.226077 -0.115075 11 6 0 -0.877926 -1.596622 0.293737 12 6 0 -1.355132 0.789131 1.047536 13 6 0 -2.971500 -0.419444 -0.464915 14 6 0 -0.803462 -2.546269 -0.903106 15 6 0 0.481909 -1.425979 0.908975 16 6 0 -3.932427 -0.776908 0.480841 17 6 0 -3.422345 -0.231618 -1.772449 18 6 0 2.645812 -0.977203 1.082634 19 6 0 -5.275401 -0.941798 0.182401 20 6 0 -4.759807 -0.387364 -2.124199 21 6 0 -3.227299 2.461597 1.316825 22 6 0 2.399120 -1.256200 2.404359 23 6 0 -5.667101 -0.739844 -1.134738 24 6 0 3.931038 -0.573823 0.499591 25 6 0 -2.812064 3.580255 -0.395591 26 6 0 5.129826 -0.655431 1.223769 27 6 0 3.964138 -0.089775 -0.816960 28 6 0 6.329466 -0.255640 0.656742 29 6 0 5.159002 0.311236 -1.394581 30 6 0 6.349589 0.232030 -0.658461 31 6 0 7.584891 0.644197 -1.247520 32 1 0 -1.542630 -2.019848 1.054477 33 1 0 -0.300455 1.052199 1.158497 34 1 0 -1.726035 0.385121 1.988286 35 1 0 -0.126058 -2.143080 -1.657145 36 1 0 -1.792340 -2.676692 -1.350663 37 1 0 -0.432885 -3.524744 -0.586527 38 1 0 -0.969632 1.204777 -1.298555 39 1 0 -2.689630 0.037806 -2.525142 40 1 0 -5.988799 -1.215306 0.951082 41 1 0 -5.101272 -0.239673 -3.142961 42 1 0 -3.649772 2.040183 2.217972 43 1 0 3.081132 -1.233107 3.242841 44 1 0 -2.880781 4.322628 -1.178449 45 1 0 5.131356 -1.046943 2.236307 46 1 0 3.035163 -0.032179 -1.374405 47 1 0 7.254496 -0.322808 1.220387 48 1 0 5.179402 0.688004 -2.412270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443491 0.000000 3 F 8.753985 4.686091 0.000000 4 O 4.558920 4.266600 6.299780 0.000000 5 N 4.998826 3.442577 6.054510 2.947406 0.000000 6 N 2.562469 5.324259 8.682631 3.059113 4.796743 7 N 5.879777 4.574022 6.348968 2.793789 1.350469 8 N 7.090667 4.602910 5.845294 4.737501 2.188791 9 N 9.348453 12.788394 15.667163 9.403152 11.028010 10 C 3.819703 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120813 6.367644 2.394352 3.813485 12 C 3.595576 2.907616 6.363843 2.406878 1.443882 13 C 4.992520 2.372978 4.137125 2.422793 2.827204 14 C 3.952141 4.147240 6.399757 2.816482 4.995620 15 C 1.750776 4.153401 7.826522 2.989374 4.285524 16 C 5.224039 1.355136 3.593890 3.736507 3.319288 17 C 6.226579 3.619240 3.615195 2.750174 3.604294 18 C 2.538183 6.239464 9.936001 4.302077 5.611462 19 C 6.539886 2.339395 2.347080 4.867656 4.348018 20 C 7.383134 4.115794 2.357955 4.138648 4.572133 21 C 5.877040 3.475878 5.731597 4.168550 1.341924 22 C 1.713894 5.995720 10.129637 5.049022 5.793260 23 C 7.492602 3.596909 1.341143 4.996331 4.860666 24 C 3.977812 7.603916 11.070416 5.075737 6.564126 25 C 7.021210 5.092420 6.191975 3.991662 2.086440 26 C 4.708227 8.708387 12.385851 6.452652 7.719700 27 C 4.964741 8.000456 10.973663 4.764857 6.605865 28 C 6.082118 9.973178 13.472178 7.362943 8.731217 29 C 6.284176 9.359066 12.180607 5.932691 7.760115 30 C 6.762410 10.268882 13.382241 7.143046 8.752180 31 C 8.187734 11.653944 14.629084 8.365094 9.987795 32 H 2.799490 2.380476 6.075047 3.308996 4.055028 33 H 3.259618 3.880118 7.413363 2.557683 2.075297 34 H 3.275438 2.287057 6.392484 3.354552 2.058628 35 H 4.394587 4.987539 6.952223 2.517433 5.172430 36 H 4.824000 3.969114 5.469436 3.103877 5.121490 37 H 3.893225 4.672198 7.092063 3.844781 5.910826 38 H 5.153862 4.562920 6.350551 0.976454 2.469520 39 H 6.420444 4.494241 4.502813 2.327721 3.852896 40 H 6.956523 2.578316 2.610068 5.840512 5.032539 41 H 8.336563 5.200119 2.599406 4.761606 5.389344 42 H 5.765090 3.044174 5.746470 4.830972 2.129329 43 H 2.451459 6.803929 11.090198 6.082886 6.595914 44 H 7.966702 6.094424 6.628029 4.585488 3.127499 45 H 4.442547 8.700154 12.643258 6.964322 7.988875 46 H 4.885521 7.361807 10.034242 3.819619 5.919273 47 H 6.788877 10.843508 14.476036 8.409284 9.655085 48 H 7.107346 9.824880 12.281524 6.083388 8.049657 6 7 8 9 10 6 N 0.000000 7 N 5.103221 0.000000 8 N 6.963776 2.256432 0.000000 9 N 7.600623 10.649621 12.757264 0.000000 10 C 3.181547 2.946483 4.380434 10.282220 0.000000 11 C 2.481473 4.441096 5.821826 10.018447 1.556813 12 C 3.542389 2.417774 3.596315 10.326874 1.549607 13 C 4.625550 3.312488 4.120311 11.714480 1.531715 14 C 3.005882 5.362954 6.863222 10.067695 2.545497 15 C 1.296140 4.891767 6.455070 8.858929 2.527481 16 C 5.494210 4.140866 4.273498 12.836693 2.570995 17 C 5.437152 3.609936 4.433647 12.073921 2.543586 18 C 1.375198 5.967512 7.768292 6.859862 4.373479 19 C 6.826185 5.034088 4.723723 14.127946 3.861135 20 C 6.779562 4.595396 4.869363 13.426099 3.838689 21 C 6.039351 2.199213 1.322424 12.292854 3.504597 22 C 2.313879 6.416321 7.924828 7.771260 4.749339 23 C 7.357386 5.200959 4.985930 14.373152 4.327580 24 C 2.447093 6.680390 8.640852 5.392371 5.469682 25 C 6.416093 1.323813 1.353091 11.770744 4.038210 26 C 3.732658 7.887032 9.767108 4.832299 6.770290 27 C 2.823597 6.444591 8.575434 4.834664 5.503640 28 C 4.867321 8.737903 10.700411 3.509381 7.860368 29 C 4.207657 7.456355 9.620843 3.511749 6.795081 30 C 5.060683 8.548566 10.636618 2.592396 7.874590 31 C 6.455770 9.677410 11.782424 1.163117 9.189417 32 H 3.327603 4.928402 5.928489 10.927491 2.141949 33 H 2.962258 2.713229 4.211473 9.347422 2.162823 34 H 3.982566 3.298021 3.918900 10.980899 2.202740 35 H 2.758503 5.284893 7.046352 9.259441 2.814433 36 H 4.038091 5.455710 6.747066 11.014360 2.760775 37 H 3.258823 6.373955 7.828256 10.149513 3.496716 38 H 3.740514 1.953306 4.042312 9.572358 1.929180 39 H 5.193233 3.523894 4.778974 11.347637 2.703758 40 H 7.570609 5.853353 5.242590 14.984731 4.725327 41 H 7.517229 5.192419 5.483852 13.818885 4.710510 42 H 6.371663 3.226844 2.152265 12.903596 3.902730 43 H 3.357239 7.251084 8.663004 7.742016 5.762910 44 H 7.132984 2.102480 2.148239 11.960947 4.873171 45 H 4.091740 8.321589 10.052718 5.636730 7.076939 46 H 2.444732 5.667362 7.853753 5.657752 4.703882 47 H 5.835234 9.704697 11.608623 3.487455 8.849242 48 H 4.841993 7.573427 9.788689 3.491753 7.115599 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068515 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851801 4.482294 17 C 3.550553 3.642474 1.395775 3.601655 4.884643 18 C 3.663710 4.373639 5.853221 4.278157 2.216762 19 C 4.447356 4.371852 2.449455 4.873489 5.823140 20 C 4.730510 4.799569 2.439733 4.669540 6.144466 21 C 4.799521 2.524810 3.397120 5.990141 5.388674 22 C 3.912754 4.485394 6.146255 4.781227 2.437354 23 C 5.070582 5.068842 2.795994 5.193439 6.515970 24 C 4.920836 5.486482 6.971308 5.317292 3.576347 25 C 5.569211 3.463471 4.003475 6.467329 6.133068 26 C 6.151738 6.646240 8.278818 6.580484 4.721861 27 C 5.191321 5.704687 6.952388 5.363934 4.109770 28 C 7.340062 7.765135 9.369788 7.652370 5.968856 29 C 6.552469 6.973254 8.216036 6.630073 5.495406 30 C 7.515825 7.910975 9.345833 7.677561 6.295675 31 C 8.889095 9.231051 10.638665 8.981211 7.706390 32 H 1.095297 2.815239 2.628976 2.157687 2.114854 33 H 2.845617 1.092639 3.454805 4.177582 2.610694 34 H 2.741914 1.088946 2.866479 4.219519 3.052870 35 H 2.160986 4.174181 3.533960 1.090877 2.732916 36 H 2.169506 4.237268 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012760 1.093144 2.734627 38 H 3.223607 2.413610 2.709340 3.775492 3.728410 39 H 3.728230 3.887081 2.129099 3.586931 4.898416 40 H 5.167061 5.049548 3.426738 5.665438 6.474273 41 H 5.611493 5.714216 3.426394 5.367355 6.999815 42 H 4.961064 2.863638 3.702391 6.235234 5.549643 43 H 4.950101 5.346892 7.144499 5.831238 3.498584 44 H 6.419990 4.446145 4.796311 7.181421 6.979363 45 H 6.339337 6.845354 8.564265 6.879386 4.850035 46 H 4.532377 5.080850 6.087458 4.612788 3.698055 47 H 8.283572 8.682856 10.364390 8.624598 6.868908 48 H 7.016639 7.394635 8.453156 6.966546 6.129114 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608745 6.747587 0.000000 19 C 1.385581 2.785608 7.972283 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418185 4.103055 6.809818 4.130949 4.722903 22 C 6.634616 7.237745 1.373191 7.995888 8.515454 23 C 2.370772 2.388284 8.606835 1.388909 1.387969 24 C 7.866110 7.703993 1.467808 9.219248 9.080189 25 C 4.583472 4.098604 7.262505 5.181802 4.745924 26 C 9.093467 9.071745 2.508741 10.461128 10.444405 27 C 8.031947 7.449376 2.476685 9.332403 8.826361 28 C 10.276630 10.049844 3.777743 11.634808 11.433415 29 C 9.346409 8.606799 3.756700 10.627029 9.970114 30 C 10.394029 9.846148 4.267508 11.714322 11.222777 31 C 11.732663 11.054494 5.696758 13.036379 12.418706 32 H 2.754105 3.837005 4.316358 3.981996 4.808245 33 H 4.122629 4.470439 3.578368 5.447832 5.721386 34 H 2.913910 4.171447 4.667888 4.197611 5.168467 35 H 4.574479 3.812150 4.068037 5.598459 4.977179 36 H 3.397581 2.968704 5.339138 4.182326 3.826910 37 H 4.575661 4.603038 4.330640 5.541915 5.561461 38 H 3.983902 2.881598 4.847941 5.033951 4.193093 39 H 3.353242 1.084438 6.520217 3.869964 2.151083 40 H 2.154526 3.869361 8.638895 1.083796 3.413687 41 H 3.845355 2.167294 8.855332 3.403135 1.084567 42 H 3.321674 4.597419 7.073046 3.959601 5.097020 43 H 7.551608 8.273532 2.218442 8.904090 9.539431 44 H 5.464839 4.624638 7.983979 5.941406 5.158412 45 H 9.236165 9.481597 2.741122 10.608024 10.829781 46 H 7.248715 6.472837 2.661147 8.503913 7.838999 47 H 11.220534 11.088747 4.656949 12.588046 12.471324 48 H 9.671685 8.674395 4.626699 10.894562 10.001365 21 22 23 24 25 21 C 0.000000 22 C 6.830910 0.000000 23 C 4.712962 8.823590 0.000000 24 C 7.818147 2.537825 9.737703 0.000000 25 C 2.087147 7.641168 5.230758 7.970391 0.000000 26 C 8.919981 3.035041 11.051847 1.402920 9.145325 27 C 7.923339 3.766527 9.658382 1.403105 7.717744 28 C 9.957452 4.416210 12.139254 2.424540 9.969406 29 C 9.072256 4.950329 10.880111 2.424689 8.673083 30 C 10.029432 5.215545 12.065332 2.799978 9.757848 31 C 11.259763 6.621174 13.324548 4.229257 10.837107 32 H 4.794819 4.235886 4.841729 5.688578 5.922442 33 H 3.252366 3.764118 6.105017 4.580790 3.887728 34 H 2.648849 4.459143 5.152749 5.927754 4.131731 35 H 6.298034 4.864041 5.739786 4.855317 6.446914 36 H 5.964613 5.803992 4.337254 6.372014 6.411036 37 H 6.875156 4.702334 5.954261 5.378793 7.495196 38 H 3.676529 5.578214 5.086708 5.514827 3.138916 39 H 4.574337 7.202069 3.376877 7.304542 4.135084 40 H 4.612945 8.512982 2.163376 9.950804 5.907840 41 H 5.540607 9.384133 2.145529 9.744868 5.232625 42 H 1.080804 6.891296 4.799878 8.200886 3.147107 43 H 7.560204 1.081076 9.794799 2.946594 8.434239 44 H 3.132076 8.475682 5.778764 8.555227 1.081067 45 H 9.111663 2.745386 11.316577 2.163513 9.562205 46 H 7.258103 4.022666 8.734279 2.146586 6.942464 47 H 10.845747 5.084062 13.141088 3.409975 10.917001 48 H 9.366131 5.891504 11.014421 3.410213 8.734737 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812632 6.127964 8.077160 7.506245 8.384046 33 H 5.692821 4.836661 6.776286 6.072307 6.942413 34 H 6.976394 6.361840 8.189914 7.671571 8.499672 35 H 6.175523 4.653136 7.112685 5.833050 6.969399 36 H 7.656996 6.333563 8.709472 7.566426 8.673571 37 H 6.515664 5.584435 7.613288 6.829121 7.753740 38 H 6.857542 5.123464 7.696287 6.194175 7.411273 39 H 8.699356 6.870719 9.568416 7.934353 9.231993 40 H 11.136051 10.171221 12.359095 11.493735 12.526820 41 H 11.131781 9.360256 12.045736 10.422742 11.726784 42 H 9.237754 8.468716 10.358254 9.676482 10.560800 43 H 2.933855 4.309163 4.265562 5.311141 5.296187 44 H 9.732499 8.151864 10.447828 8.987552 10.109555 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395079 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783044 0.000000 33 H 8.254336 3.315312 0.000000 34 H 9.860573 2.586410 1.779276 0.000000 35 H 8.209473 3.061822 4.262400 4.716026 0.000000 36 H 9.948437 2.505693 4.735634 4.530748 1.776280 37 H 9.061000 2.487797 4.900107 4.856846 1.774644 38 H 8.573023 4.032777 2.551113 3.470923 3.471073 39 H 10.371394 4.285233 4.506256 4.628194 3.475857 40 H 13.875757 4.519557 6.127140 4.669937 6.483467 41 H 12.857397 5.783722 6.574140 6.173515 5.530222 42 H 11.839597 4.719918 3.649181 2.548087 6.703191 43 H 6.631097 5.175623 4.582821 5.225077 5.926549 44 H 11.093508 6.855918 4.776515 5.183204 7.044361 45 H 4.584412 6.847288 5.922216 7.009717 6.633316 46 H 4.601479 5.550358 4.326409 5.843872 3.811714 47 H 2.671109 8.960853 7.679308 9.041061 8.128109 48 H 2.673002 8.033462 6.550714 8.194004 6.060789 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812842 0.000000 39 H 3.090797 4.641432 2.413447 0.000000 40 H 5.004392 6.210147 6.009134 4.953679 0.000000 41 H 4.483349 6.254668 4.749602 2.504937 4.301250 42 H 6.199525 7.012987 4.499668 5.237224 4.204077 43 H 6.850909 5.680139 6.555627 8.257514 9.355005 44 H 7.085537 8.241590 3.658949 4.495533 6.698013 45 H 7.966179 6.713320 7.401861 9.220406 11.195445 46 H 5.504435 4.984588 4.192159 5.839721 9.393591 47 H 9.695170 8.521336 8.735838 10.632247 13.276066 48 H 7.813666 7.251093 6.270410 7.896655 11.817929 41 42 43 44 45 41 H 0.000000 42 H 6.003682 0.000000 43 H 10.426750 7.554459 0.000000 44 H 5.441000 4.163721 9.271375 0.000000 45 H 11.588566 9.308001 2.291546 10.231675 0.000000 46 H 8.329010 7.866906 4.771090 7.348546 4.296628 47 H 13.103843 11.201873 4.726090 11.404312 2.462557 48 H 10.348273 10.060906 6.330378 8.927449 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864665 0.0631279 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3649130353 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3105691021 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= -0.000001 -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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2811. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1350 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2811. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2564 212. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000369 -0.000001094 -0.000000641 2 9 0.000000237 -0.000000302 0.000000441 3 9 -0.000000351 0.000000888 0.000000860 4 8 -0.000000186 0.000000409 0.000000117 5 7 0.000000186 -0.000000082 0.000000621 6 7 -0.000000149 -0.000000421 -0.000000451 7 7 0.000000116 0.000000215 0.000001143 8 7 0.000000259 0.000000249 0.000001447 9 7 -0.000000356 -0.000000175 -0.000001010 10 6 -0.000000058 0.000000166 0.000000400 11 6 0.000000110 -0.000000011 -0.000000370 12 6 0.000000324 -0.000000167 0.000000372 13 6 0.000000009 0.000000376 0.000000279 14 6 -0.000000363 0.000000298 -0.000000524 15 6 0.000000032 -0.000000014 -0.000000524 16 6 0.000000063 0.000000108 0.000000528 17 6 -0.000000394 0.000000758 0.000000339 18 6 0.000000170 -0.000000616 -0.000000629 19 6 -0.000000337 0.000000311 0.000000365 20 6 -0.000000495 0.000000899 0.000000734 21 6 0.000000665 -0.000000241 0.000001405 22 6 0.000000231 -0.000000688 -0.000000664 23 6 0.000000098 0.000000776 0.000000783 24 6 0.000000031 -0.000000474 -0.000000824 25 6 0.000000359 0.000000121 0.000001583 26 6 0.000000345 -0.000000694 -0.000001013 27 6 -0.000000130 -0.000000001 -0.000000733 28 6 -0.000000006 -0.000000663 -0.000001171 29 6 -0.000000113 0.000000022 -0.000000642 30 6 -0.000000097 -0.000000286 -0.000000898 31 6 0.000000003 -0.000000135 -0.000001130 32 1 0.000000016 -0.000000255 -0.000000262 33 1 0.000000194 -0.000000273 0.000000372 34 1 0.000000295 -0.000000513 0.000000415 35 1 -0.000000387 0.000000491 -0.000000589 36 1 -0.000000413 0.000000499 -0.000000468 37 1 -0.000000330 0.000000186 -0.000000966 38 1 -0.000000062 0.000000472 0.000000528 39 1 -0.000000379 0.000000898 0.000000496 40 1 0.000000139 0.000000133 0.000000694 41 1 -0.000000483 0.000001254 0.000000817 42 1 0.000000383 -0.000000408 0.000001308 43 1 0.000000488 -0.000001101 -0.000000844 44 1 0.000000079 0.000000541 0.000001754 45 1 0.000000299 -0.000001076 -0.000001074 46 1 -0.000000223 0.000000190 -0.000000517 47 1 0.000000176 -0.000000910 -0.000001226 48 1 -0.000000364 0.000000341 -0.000000634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001754 RMS 0.000000597 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 0.000000059 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= -5.18D-11 DEPred=-1.77D-11 R= 2.92D+00 Trust test= 2.92D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-5.09839786D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664415D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003315 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 -0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 -0.00000 0.00000 -0.00000 -0.00000 2.09059 A4 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 -0.00000 0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 -0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 -0.00000 0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 -0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 -0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 -0.00000 0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 0.00000 0.00000 -0.00000 -0.00000 1.91038 A20 1.88471 -0.00000 0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 -0.00000 0.00000 0.00000 0.00000 1.91835 A22 1.90272 -0.00000 0.00000 -0.00000 -0.00000 1.90272 A23 1.88349 0.00000 0.00000 -0.00000 -0.00000 1.88349 A24 1.89623 0.00000 0.00000 0.00000 0.00000 1.89623 A25 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90749 0.00000 0.00000 0.00000 0.00000 1.90749 A27 2.14424 -0.00000 0.00000 -0.00000 -0.00000 2.14424 A28 2.10457 0.00000 0.00000 0.00000 0.00000 2.10457 A29 2.03435 -0.00000 0.00000 0.00000 0.00000 2.03435 A30 1.91942 -0.00000 0.00000 -0.00000 -0.00000 1.91942 A31 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A32 1.92369 0.00000 0.00000 0.00000 0.00000 1.92369 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89485 -0.00000 0.00000 -0.00000 -0.00000 1.89485 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A38 2.17768 -0.00000 0.00000 0.00000 0.00000 2.17768 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04553 -0.00000 0.00000 -0.00000 -0.00000 2.04553 A41 2.15578 -0.00000 0.00000 -0.00000 -0.00000 2.15577 A42 2.13192 -0.00000 0.00000 -0.00000 -0.00000 2.13191 A43 2.05488 -0.00000 0.00000 -0.00000 -0.00000 2.05488 A44 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637 A45 2.00160 -0.00000 0.00000 0.00000 0.00000 2.00160 A46 2.07282 -0.00000 0.00000 0.00000 0.00000 2.07282 A47 2.20865 0.00000 0.00000 -0.00000 -0.00000 2.20865 A48 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 A49 2.11211 -0.00000 0.00000 -0.00000 -0.00000 2.11211 A50 2.12194 0.00000 0.00000 0.00000 0.00000 2.12194 A51 2.06741 0.00000 0.00000 -0.00000 -0.00000 2.06741 A52 2.12322 -0.00000 0.00000 -0.00000 -0.00000 2.12322 A53 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A54 1.92807 -0.00000 0.00000 -0.00000 -0.00000 1.92807 A55 2.14072 0.00000 0.00000 0.00000 0.00000 2.14073 A56 2.21437 -0.00000 0.00000 -0.00000 -0.00000 2.21437 A57 1.92199 -0.00000 0.00000 -0.00000 -0.00000 1.92199 A58 2.11025 0.00000 0.00000 0.00000 0.00000 2.11025 A59 2.25088 -0.00000 0.00000 -0.00000 -0.00000 2.25088 A60 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 A61 2.08615 -0.00000 0.00000 -0.00000 -0.00000 2.08615 A62 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A63 2.12607 0.00000 0.00000 -0.00000 -0.00000 2.12607 A64 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A65 2.07631 -0.00000 0.00000 0.00000 0.00000 2.07631 A66 2.00532 0.00000 0.00000 0.00000 0.00000 2.00532 A67 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A68 2.15574 -0.00000 0.00000 -0.00000 -0.00000 2.15574 A69 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A70 2.09860 0.00000 0.00000 -0.00000 -0.00000 2.09860 A71 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A72 2.10719 -0.00000 0.00000 -0.00000 -0.00000 2.10719 A73 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 A74 2.10427 -0.00000 0.00000 -0.00000 -0.00000 2.10427 A75 2.09013 0.00000 0.00000 0.00000 0.00000 2.09013 A76 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A77 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A78 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10278 -0.00000 0.00000 -0.00000 -0.00000 2.10278 A80 2.08972 0.00000 0.00000 0.00000 0.00000 2.08972 A81 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A82 2.09328 0.00000 0.00000 0.00000 0.00000 2.09328 A83 2.09586 -0.00000 0.00000 -0.00000 -0.00000 2.09586 A84 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D1 0.00526 0.00000 0.00000 0.00001 0.00001 0.00526 D2 -3.12107 0.00000 0.00000 0.00000 0.00000 -3.12107 D3 -0.00477 -0.00000 0.00000 -0.00001 -0.00001 -0.00478 D4 3.12495 -0.00000 0.00000 -0.00001 -0.00001 3.12494 D5 -2.84355 -0.00000 0.00000 0.00001 0.00001 -2.84354 D6 -0.75947 0.00000 0.00000 0.00001 0.00001 -0.75946 D7 1.35325 0.00000 0.00000 0.00001 0.00001 1.35326 D8 3.00371 0.00000 0.00000 0.00001 0.00001 3.00372 D9 0.01494 -0.00000 0.00000 -0.00000 -0.00000 0.01494 D10 -1.01661 0.00000 0.00000 0.00000 0.00000 -1.01660 D11 1.06003 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0.00001 0.00001 0.02596 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D104 -3.11844 0.00000 0.00000 0.00001 0.00001 -3.11844 D105 3.13140 -0.00000 0.00000 -0.00000 -0.00000 3.13140 D106 -0.00692 -0.00000 0.00000 -0.00000 -0.00000 -0.00692 D107 -0.00746 -0.00000 0.00000 -0.00000 -0.00000 -0.00746 D108 3.13741 0.00000 0.00000 -0.00000 -0.00000 3.13740 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13922 D111 3.12324 0.00000 0.00000 -0.00000 -0.00000 3.12324 D112 -0.01164 -0.00000 0.00000 -0.00000 -0.00000 -0.01164 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13818 D115 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00008 D117 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D118 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D119 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D120 -0.00560 -0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? 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=-2.139892D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748935 -1.664389 2.622773 2 9 0 -3.555855 -0.969138 1.768336 3 9 0 -6.961811 -0.892988 -1.449290 4 8 0 -0.770954 0.251590 -1.224662 5 7 0 -2.109164 1.983783 0.749139 6 7 0 1.548944 -1.080078 0.259551 7 7 0 -1.832915 2.689715 -0.368499 8 7 0 -3.694805 3.487544 0.625645 9 7 0 8.590529 0.980001 -1.725807 10 6 0 -1.492862 -0.226086 -0.115075 11 6 0 -0.877928 -1.596629 0.293747 12 6 0 -1.355133 0.789130 1.047529 13 6 0 -2.971501 -0.419452 -0.464913 14 6 0 -0.803468 -2.546284 -0.903090 15 6 0 0.481907 -1.425984 0.908982 16 6 0 -3.932428 -0.776912 0.480844 17 6 0 -3.422347 -0.231628 -1.772448 18 6 0 2.645810 -0.977207 1.082637 19 6 0 -5.275403 -0.941800 0.182406 20 6 0 -4.759810 -0.387372 -2.124196 21 6 0 -3.227282 2.461618 1.316806 22 6 0 2.399120 -1.256199 2.404364 23 6 0 -5.667103 -0.739847 -1.134732 24 6 0 3.931034 -0.573823 0.499592 25 6 0 -2.812037 3.580257 -0.395619 26 6 0 5.129831 -0.655483 1.223749 27 6 0 3.964122 -0.089718 -0.816938 28 6 0 6.329469 -0.255684 0.656724 29 6 0 5.158985 0.311303 -1.394557 30 6 0 6.349581 0.232048 -0.658457 31 6 0 7.584880 0.644224 -1.247513 32 1 0 -1.542631 -2.019850 1.054490 33 1 0 -0.300455 1.052194 1.158494 34 1 0 -1.726044 0.385128 1.988279 35 1 0 -0.126065 -2.143100 -1.657133 36 1 0 -1.792347 -2.676709 -1.350645 37 1 0 -0.432891 -3.524758 -0.586507 38 1 0 -0.969625 1.204759 -1.298563 39 1 0 -2.689632 0.037792 -2.525141 40 1 0 -5.988799 -1.215305 0.951089 41 1 0 -5.101275 -0.239683 -3.142957 42 1 0 -3.649759 2.040218 2.217958 43 1 0 3.081135 -1.233097 3.242844 44 1 0 -2.880747 4.322625 -1.178483 45 1 0 5.131369 -1.047046 2.236268 46 1 0 3.035141 -0.032083 -1.374368 47 1 0 7.254506 -0.322893 1.220353 48 1 0 5.179376 0.688118 -2.412228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443495 0.000000 3 F 8.753991 4.686091 0.000000 4 O 4.558924 4.266602 6.299780 0.000000 5 N 4.998839 3.442590 6.054510 2.947404 0.000000 6 N 2.562469 5.324257 8.682632 3.059110 4.796738 7 N 5.879785 4.574035 6.348971 2.793784 1.350469 8 N 7.090681 4.602942 5.845318 4.737503 2.188791 9 N 9.348451 12.788386 15.667157 9.403142 11.027980 10 C 3.819709 2.890555 5.668712 1.407305 2.451574 11 C 2.841767 3.120810 6.367646 2.394352 3.813486 12 C 3.595587 2.907620 6.363840 2.406879 1.443882 13 C 4.992526 2.372979 4.137125 2.422793 2.827205 14 C 3.952139 4.147233 6.399759 2.816481 4.995619 15 C 1.750776 4.153399 7.826524 2.989374 4.285524 16 C 5.224044 1.355136 3.593891 3.736508 3.319294 17 C 6.226585 3.619240 3.615195 2.750173 3.604289 18 C 2.538183 6.239464 9.936002 4.302075 5.611458 19 C 6.539891 2.339395 2.347080 4.867657 4.348023 20 C 7.383140 4.115795 2.357955 4.138648 4.572129 21 C 5.877055 3.475907 5.731612 4.168553 1.341924 22 C 1.713894 5.995721 10.129640 5.049022 5.793262 23 C 7.492607 3.596909 1.341144 4.996330 4.860666 24 C 3.977812 7.603913 11.070415 5.075732 6.564116 25 C 7.021220 5.092442 6.191992 3.991661 2.086440 26 C 4.708228 8.708393 12.385853 6.452656 7.719717 27 C 4.964739 8.000443 10.973656 4.764838 6.605816 28 C 6.082118 9.973181 13.472178 7.362944 8.731224 29 C 6.284174 9.359053 12.180600 5.932673 7.760065 30 C 6.762409 10.268877 13.382237 7.143037 8.752157 31 C 8.187732 11.653938 14.629079 8.365085 9.987768 32 H 2.799489 2.380471 6.075051 3.308997 4.055031 33 H 3.259625 3.880119 7.413361 2.557688 2.075296 34 H 3.275458 2.287055 6.392473 3.354552 2.058627 35 H 4.394585 4.987533 6.952223 2.517429 5.172426 36 H 4.823997 3.969106 5.469438 3.103876 5.121489 37 H 3.893219 4.672193 7.092067 3.844779 5.910826 38 H 5.153866 4.562926 6.350556 0.976455 2.469516 39 H 6.420450 4.494241 4.502813 2.327720 3.852887 40 H 6.956526 2.578315 2.610069 5.840512 5.032546 41 H 8.336569 5.200119 2.599406 4.761606 5.389337 42 H 5.765110 3.044208 5.746485 4.830977 2.129330 43 H 2.451460 6.803931 11.090201 6.082885 6.595913 44 H 7.966710 6.094446 6.628049 4.585487 3.127499 45 H 4.442547 8.700166 12.643262 6.964331 7.988917 46 H 4.885519 7.361786 10.034232 3.819586 5.919195 47 H 6.788877 10.843516 14.476038 8.409289 9.655108 48 H 7.107344 9.824860 12.281513 6.083362 8.049584 6 7 8 9 10 6 N 0.000000 7 N 5.103210 0.000000 8 N 6.963770 2.256432 0.000000 9 N 7.600624 10.649582 12.757214 0.000000 10 C 3.181545 2.946481 4.380441 10.282211 0.000000 11 C 2.481472 4.441094 5.821835 10.018448 1.556813 12 C 3.542387 2.417774 3.596316 10.326858 1.549606 13 C 4.625549 3.312490 4.120328 11.714472 1.531716 14 C 3.005884 5.362950 6.863231 10.067706 2.545496 15 C 1.296140 4.891763 6.455073 8.858929 2.527481 16 C 5.494208 4.140874 4.273525 12.836686 2.570995 17 C 5.437152 3.609932 4.433658 12.073914 2.543586 18 C 1.375197 5.967503 7.768285 6.859861 4.373477 19 C 6.826184 5.034096 4.723753 14.127939 3.861135 20 C 6.779563 4.595395 4.869378 13.426093 3.838689 21 C 6.039349 2.199213 1.322424 12.292816 3.504604 22 C 2.313879 6.416318 7.924826 7.771257 4.749340 23 C 7.357386 5.200962 4.985953 14.373146 4.327580 24 C 2.447093 6.680372 8.640834 5.392371 5.469678 25 C 6.416084 1.323813 1.353091 11.770694 4.038214 26 C 3.732655 7.887043 9.767118 4.832299 6.770295 27 C 2.823602 6.444532 8.575372 4.834664 5.503624 28 C 4.867319 8.737904 10.700410 3.509382 7.860369 29 C 4.207661 7.456293 9.620775 3.511748 6.795066 30 C 5.060684 8.548535 10.636581 2.592396 7.874583 31 C 6.455771 9.677374 11.782380 1.163116 9.189410 32 H 3.327602 4.928404 5.928503 10.927492 2.141950 33 H 2.962256 2.713229 4.211468 9.347406 2.162825 34 H 3.982571 3.298021 3.918900 10.980892 2.202738 35 H 2.758505 5.284885 7.046356 9.259453 2.814431 36 H 4.038092 5.455709 6.747079 11.014371 2.760775 37 H 3.258825 6.373952 7.828267 10.149529 3.496716 38 H 3.740507 1.953300 4.042312 9.572335 1.929181 39 H 5.193233 3.523884 4.778976 11.347630 2.703758 40 H 7.570607 5.853363 5.242625 14.984724 4.725327 41 H 7.517230 5.192414 5.483862 13.818880 4.710510 42 H 6.371665 3.226844 2.152265 12.903564 3.902740 43 H 3.357239 7.251078 8.662998 7.742009 5.762910 44 H 7.132973 2.102480 2.148238 11.960889 4.873175 45 H 4.091731 8.321625 10.052759 5.636731 7.076950 46 H 2.444743 5.667268 7.853661 5.657752 4.703856 47 H 5.835230 9.704714 11.608639 3.487455 8.849248 48 H 4.841999 7.573338 9.788592 3.491752 7.115577 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522062 0.000000 14 C 1.529642 3.903106 3.068515 0.000000 15 C 1.502261 2.881084 3.850549 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851798 4.482294 17 C 3.550557 3.642470 1.395775 3.601659 4.884645 18 C 3.663709 4.373640 5.853221 4.278158 2.216762 19 C 4.447357 4.371851 2.449456 4.873487 5.823141 20 C 4.730513 4.799565 2.439733 4.669545 6.144468 21 C 4.799530 2.524811 3.397133 5.990150 5.388678 22 C 3.912754 4.485397 6.146257 4.781228 2.437355 23 C 5.070584 5.068839 2.795994 5.193441 6.515972 24 C 4.920836 5.486477 6.971305 5.317295 3.576346 25 C 5.569215 3.463472 4.003487 6.467332 6.133067 26 C 6.151734 6.646256 8.278821 6.580472 4.721858 27 C 5.191325 5.704654 6.952375 5.363959 4.109773 28 C 7.340059 7.765144 9.369789 7.652363 5.968854 29 C 6.552473 6.973222 8.216024 6.630097 5.495409 30 C 7.515826 7.910963 9.345827 7.677569 6.295675 31 C 8.889096 9.231037 10.638659 8.981222 7.706391 32 H 1.095297 2.815240 2.628979 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177582 2.610693 34 H 2.741916 1.088946 2.866473 4.219519 3.052877 35 H 2.160986 4.174180 3.533958 1.090877 2.732916 36 H 2.169506 4.237267 2.696318 1.093251 3.441287 37 H 2.165775 4.704278 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709344 3.775491 3.728406 39 H 3.728234 3.887077 2.129099 3.586937 4.898419 40 H 5.167060 5.049547 3.426737 5.665435 6.474272 41 H 5.611497 5.714212 3.426394 5.367361 6.999818 42 H 4.961077 2.863640 3.702405 6.235247 5.549652 43 H 4.950102 5.346894 7.144500 5.831240 3.498585 44 H 6.419993 4.446146 4.796323 7.181423 6.979360 45 H 6.339328 6.845389 8.564272 6.879358 4.850028 46 H 4.532386 5.080795 6.087439 4.612832 3.698060 47 H 8.283568 8.682876 10.364395 8.624582 6.868905 48 H 7.016645 7.394587 8.453138 6.966582 6.129117 16 17 18 19 20 16 C 0.000000 17 C 2.373783 0.000000 18 C 6.608744 6.747587 0.000000 19 C 1.385581 2.785609 7.972283 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418207 4.103062 6.809814 4.130971 4.722911 22 C 6.634618 7.237747 1.373191 7.995890 8.515456 23 C 2.370772 2.388284 8.606835 1.388908 1.387969 24 C 7.866107 7.703991 1.467808 9.219246 9.080187 25 C 4.583491 4.098610 7.262494 5.181823 4.745933 26 C 9.093470 9.071747 2.508740 10.461132 10.444406 27 C 8.031936 7.449367 2.476685 9.332393 8.826354 28 C 10.276631 10.049844 3.777743 11.634810 11.433415 29 C 9.346397 8.606790 3.756700 10.627019 9.970106 30 C 10.394023 9.846144 4.267507 11.714317 11.222773 31 C 11.732657 11.054489 5.696758 13.036373 12.418701 32 H 2.754105 3.837010 4.316357 3.981998 4.808250 33 H 4.122629 4.470439 3.578366 5.447832 5.721385 34 H 2.913903 4.171439 4.667896 4.197603 5.168457 35 H 4.574475 3.812151 4.068038 5.598456 4.977180 36 H 3.397577 2.968710 5.339139 4.182324 3.826915 37 H 4.575659 4.603043 4.330641 5.541915 5.561466 38 H 3.983907 2.881601 4.847934 5.033956 4.193097 39 H 3.353242 1.084438 6.520217 3.869965 2.151084 40 H 2.154525 3.869361 8.638893 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321699 4.597427 7.073047 3.959624 5.097029 43 H 7.551610 8.273534 2.218441 8.904092 9.539433 44 H 5.464858 4.624645 7.983967 5.941428 5.158423 45 H 9.236174 9.481601 2.741121 10.608032 10.829785 46 H 7.248697 6.472823 2.661149 8.503898 7.838988 47 H 11.220540 11.088750 4.656948 12.588050 12.471326 48 H 9.671668 8.674381 4.626699 10.894548 10.001353 21 22 23 24 25 21 C 0.000000 22 C 6.830911 0.000000 23 C 4.712977 8.823593 0.000000 24 C 7.818134 2.537824 9.737701 0.000000 25 C 2.087147 7.641163 5.230774 7.970370 0.000000 26 C 8.919995 3.035044 11.051848 1.402920 9.145333 27 C 7.923287 3.766523 9.658373 1.403105 7.717678 28 C 9.957456 4.416211 12.139254 2.424540 9.969403 29 C 9.072200 4.950325 10.880102 2.424688 8.673012 30 C 10.029404 5.215542 12.065327 2.799977 9.757809 31 C 11.259729 6.621172 13.324543 4.229256 10.837061 32 H 4.794832 4.235886 4.841732 5.688578 5.922450 33 H 3.252361 3.764118 6.105015 4.580784 3.887726 34 H 2.648849 4.459155 5.152739 5.927757 4.131731 35 H 6.298038 4.864042 5.739785 4.855321 6.446912 36 H 5.964624 5.803993 4.337256 6.372017 6.411042 37 H 6.875167 4.702334 5.954264 5.378798 7.495199 38 H 3.676529 5.578210 5.086712 5.514814 3.138914 39 H 4.574337 7.202071 3.376877 7.304540 4.135082 40 H 4.612970 8.512983 2.163377 9.950801 5.907864 41 H 5.540611 9.384136 2.145529 9.744867 5.232630 42 H 1.080805 6.891302 4.799893 8.200878 3.147107 43 H 7.560202 1.081076 9.794802 2.946591 8.434231 44 H 3.132076 8.475675 5.778782 8.555203 1.081067 45 H 9.111705 2.745393 11.316582 2.163512 9.562242 46 H 7.258023 4.022660 8.734267 2.146587 6.942366 47 H 10.845768 5.084065 13.141091 3.409975 10.917016 48 H 9.366050 5.891498 11.014408 3.410213 8.734636 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812628 6.127968 8.077157 7.506249 8.384047 33 H 5.692840 4.836622 6.776298 6.072271 6.942401 34 H 6.976418 6.361817 8.189931 7.671548 8.499668 35 H 6.175510 4.653164 7.112678 5.833077 6.969409 36 H 7.656984 6.333585 8.709465 7.566449 8.673579 37 H 6.515645 5.584472 7.613276 6.829157 7.753753 38 H 6.857545 5.123426 7.696285 6.194137 7.411253 39 H 8.699357 6.870710 9.568415 7.934344 9.231988 40 H 11.136053 10.171210 12.359096 11.493723 12.526815 41 H 11.131781 9.360251 12.045736 10.422736 11.726780 42 H 9.237773 8.468672 10.358262 9.676434 10.560778 43 H 2.933860 4.309154 4.265563 5.311131 5.296181 44 H 9.732505 8.151793 10.447822 8.987474 10.109511 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150551 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254321 3.315309 0.000000 34 H 9.860567 2.586411 1.779276 0.000000 35 H 8.209484 3.061822 4.262402 4.716026 0.000000 36 H 9.948448 2.505692 4.735634 4.530745 1.776280 37 H 9.061015 2.487798 4.900107 4.856848 1.774644 38 H 8.573002 4.032778 2.551116 3.470921 3.471070 39 H 10.371388 4.285238 4.506256 4.628186 3.475860 40 H 13.875751 4.519557 6.127138 4.669928 6.483462 41 H 12.857392 5.783728 6.574139 6.173505 5.530225 42 H 11.839569 4.719936 3.649176 2.548088 6.703200 43 H 6.631090 5.175624 4.582818 5.225089 5.926551 44 H 11.093455 6.855925 4.776514 5.183204 7.044358 45 H 4.584413 6.847279 5.922256 7.009760 6.633288 46 H 4.601479 5.550366 4.326344 5.843830 3.811767 47 H 2.671109 8.960848 7.679331 9.041089 8.128093 48 H 2.673002 8.033468 6.550661 8.193967 6.060830 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968045 4.812841 0.000000 39 H 3.090805 4.641438 2.413448 0.000000 40 H 5.004387 6.210144 6.009139 4.953679 0.000000 41 H 4.483357 6.254676 4.749604 2.504938 4.301251 42 H 6.199540 7.013003 4.499669 5.237226 4.204104 43 H 6.850911 5.680142 6.555621 8.257515 9.355007 44 H 7.085543 8.241593 3.658947 4.495531 6.698039 45 H 7.966152 6.713277 7.401877 9.220409 11.195451 46 H 5.504475 4.984651 4.192097 5.839707 9.393575 47 H 9.695155 8.521311 8.735845 10.632248 13.276070 48 H 7.813702 7.251146 6.270357 7.896642 11.817913 41 42 43 44 45 41 H 0.000000 42 H 6.003687 0.000000 43 H 10.426752 7.554462 0.000000 44 H 5.441007 4.163721 9.271365 0.000000 45 H 11.588568 9.308047 2.291565 10.231710 0.000000 46 H 8.329002 7.866837 4.771079 7.348441 4.296628 47 H 13.103844 11.201897 4.726094 11.404324 2.462558 48 H 10.348264 10.060835 6.330365 8.927337 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864654 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3645583196 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3102144519 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= 0.000001 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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 421. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2422 764. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 421. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3430 3127. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000268 -0.000000448 -0.000000567 2 9 0.000000228 -0.000000238 0.000000184 3 9 -0.000000233 0.000000909 0.000000911 4 8 -0.000000153 0.000000410 0.000000315 5 7 0.000000366 0.000000029 0.000001133 6 7 0.000000033 0.000000069 -0.000000687 7 7 0.000000056 0.000000189 0.000001069 8 7 0.000000268 -0.000000081 0.000001819 9 7 -0.000000054 -0.000000085 -0.000001168 10 6 0.000000005 0.000000096 -0.000000012 11 6 -0.000000198 -0.000000064 -0.000000240 12 6 0.000000148 -0.000000248 0.000000576 13 6 -0.000000206 0.000000285 0.000000444 14 6 -0.000000272 0.000000315 -0.000000663 15 6 0.000000066 -0.000000695 -0.000000388 16 6 0.000000029 0.000000152 0.000000329 17 6 -0.000000198 0.000000721 0.000000671 18 6 0.000000091 -0.000000397 -0.000000707 19 6 0.000000265 0.000000304 0.000000833 20 6 -0.000000208 0.000000980 0.000000626 21 6 0.000000235 -0.000000204 0.000001178 22 6 0.000000375 -0.000001144 -0.000000760 23 6 -0.000000537 0.000000666 0.000000634 24 6 0.000000083 -0.000000383 -0.000000749 25 6 0.000000320 0.000000437 0.000001363 26 6 0.000000018 -0.000000780 -0.000000956 27 6 -0.000000121 -0.000000098 -0.000000621 28 6 0.000000202 -0.000000628 -0.000001022 29 6 -0.000000229 0.000000021 -0.000000804 30 6 -0.000000054 -0.000000251 -0.000001010 31 6 -0.000000304 -0.000000254 -0.000000913 32 1 0.000000060 -0.000000154 -0.000000372 33 1 0.000000326 -0.000000388 0.000000362 34 1 0.000000431 -0.000000418 0.000000395 35 1 -0.000000437 0.000000450 -0.000000569 36 1 -0.000000376 0.000000508 -0.000000459 37 1 -0.000000338 0.000000188 -0.000000893 38 1 -0.000000150 0.000000362 0.000000521 39 1 -0.000000423 0.000000905 0.000000442 40 1 0.000000015 0.000000143 0.000000584 41 1 -0.000000545 0.000001256 0.000000732 42 1 0.000000633 -0.000000363 0.000001092 43 1 0.000000412 -0.000001234 -0.000000844 44 1 0.000000148 0.000000560 0.000001680 45 1 0.000000293 -0.000000981 -0.000001165 46 1 -0.000000220 0.000000152 -0.000000450 47 1 0.000000192 -0.000000864 -0.000001270 48 1 -0.000000310 0.000000294 -0.000000603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001819 RMS 0.000000596 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 0.000000056 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= 9.00D-11 DEPred=-2.14D-11 R=-4.21D+00 Trust test=-4.21D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-4.75087385D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664431D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002358 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 -0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 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2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.441388D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748932 -1.664381 2.622768 2 9 0 -3.555854 -0.969135 1.768334 3 9 0 -6.961809 -0.892986 -1.449293 4 8 0 -0.770954 0.251603 -1.224660 5 7 0 -2.109168 1.983783 0.749153 6 7 0 1.548946 -1.080071 0.259548 7 7 0 -1.832926 2.689722 -0.368481 8 7 0 -3.694827 3.487525 0.625662 9 7 0 8.590539 0.979973 -1.725812 10 6 0 -1.492861 -0.226079 -0.115076 11 6 0 -0.877927 -1.596624 0.293739 12 6 0 -1.355131 0.789131 1.047533 13 6 0 -2.971500 -0.419446 -0.464914 14 6 0 -0.803463 -2.546273 -0.903102 15 6 0 0.481908 -1.425981 0.908977 16 6 0 -3.932427 -0.776908 0.480842 17 6 0 -3.422346 -0.231621 -1.772449 18 6 0 2.645811 -0.977203 1.082635 19 6 0 -5.275402 -0.941798 0.182403 20 6 0 -4.759809 -0.387367 -2.124198 21 6 0 -3.227295 2.461601 1.316819 22 6 0 2.399120 -1.256200 2.404360 23 6 0 -5.667102 -0.739844 -1.134735 24 6 0 3.931037 -0.573822 0.499592 25 6 0 -2.812057 3.580255 -0.395599 26 6 0 5.129827 -0.655446 1.223763 27 6 0 3.964133 -0.089758 -0.816953 28 6 0 6.329467 -0.255653 0.656737 29 6 0 5.158998 0.311256 -1.394574 30 6 0 6.349587 0.232035 -0.658460 31 6 0 7.584888 0.644204 -1.247517 32 1 0 -1.542630 -2.019849 1.054480 33 1 0 -0.300454 1.052198 1.158494 34 1 0 -1.726036 0.385123 1.988284 35 1 0 -0.126060 -2.143086 -1.657142 36 1 0 -1.792342 -2.676697 -1.350658 37 1 0 -0.432886 -3.524748 -0.586521 38 1 0 -0.969630 1.204772 -1.298558 39 1 0 -2.689631 0.037802 -2.525142 40 1 0 -5.988798 -1.215304 0.951086 41 1 0 -5.101273 -0.239676 -3.142959 42 1 0 -3.649768 2.040190 2.217967 43 1 0 3.081133 -1.233105 3.242842 44 1 0 -2.880773 4.322626 -1.178459 45 1 0 5.131359 -1.046974 2.236295 46 1 0 3.035157 -0.032149 -1.374394 47 1 0 7.254499 -0.322834 1.220377 48 1 0 5.179395 0.688038 -2.412257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443490 0.000000 3 F 8.753985 4.686091 0.000000 4 O 4.558920 4.266600 6.299780 0.000000 5 N 4.998826 3.442579 6.054510 2.947406 0.000000 6 N 2.562469 5.324258 8.682631 3.059112 4.796740 7 N 5.879777 4.574024 6.348968 2.793788 1.350469 8 N 7.090667 4.602915 5.845295 4.737501 2.188791 9 N 9.348452 12.788390 15.667162 9.403150 11.028002 10 C 3.819704 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120812 6.367644 2.394352 3.813485 12 C 3.595576 2.907616 6.363843 2.406878 1.443882 13 C 4.992521 2.372978 4.137125 2.422793 2.827204 14 C 3.952142 4.147238 6.399758 2.816482 4.995620 15 C 1.750776 4.153399 7.826522 2.989374 4.285523 16 C 5.224038 1.355136 3.593890 3.736507 3.319289 17 C 6.226579 3.619240 3.615195 2.750174 3.604293 18 C 2.538183 6.239463 9.936001 4.302076 5.611459 19 C 6.539885 2.339395 2.347080 4.867657 4.348018 20 C 7.383134 4.115794 2.357955 4.138649 4.572132 21 C 5.877040 3.475883 5.731599 4.168550 1.341924 22 C 1.713894 5.995719 10.129637 5.049022 5.793260 23 C 7.492602 3.596909 1.341143 4.996331 4.860666 24 C 3.977812 7.603914 11.070416 5.075735 6.564122 25 C 7.021209 5.092424 6.191978 3.991662 2.086440 26 C 4.708228 8.708387 12.385852 6.452653 7.719705 27 C 4.964740 8.000451 10.973662 4.764851 6.605850 28 C 6.082118 9.973177 13.472178 7.362944 8.731219 29 C 6.284175 9.359061 12.180605 5.932685 7.760100 30 C 6.762410 10.268880 13.382240 7.143043 8.752173 31 C 8.187733 11.653941 14.629083 8.365092 9.987787 32 H 2.799490 2.380474 6.075047 3.308996 4.055028 33 H 3.259617 3.880118 7.413362 2.557683 2.075297 34 H 3.275439 2.287057 6.392482 3.354552 2.058628 35 H 4.394587 4.987538 6.952224 2.517432 5.172429 36 H 4.824000 3.969113 5.469437 3.103877 5.121490 37 H 3.893225 4.672197 7.092064 3.844781 5.910825 38 H 5.153861 4.562921 6.350553 0.976454 2.469519 39 H 6.420445 4.494240 4.502813 2.327721 3.852894 40 H 6.956522 2.578316 2.610068 5.840512 5.032540 41 H 8.336564 5.200119 2.599406 4.761606 5.389342 42 H 5.765090 3.044179 5.746471 4.830972 2.129329 43 H 2.451459 6.803928 11.090198 6.082886 6.595913 44 H 7.966701 6.094428 6.628032 4.585488 3.127499 45 H 4.442547 8.700156 12.643259 6.964325 7.988887 46 H 4.885520 7.361800 10.034240 3.819609 5.919249 47 H 6.788877 10.843509 14.476036 8.409285 9.655092 48 H 7.107345 9.824873 12.281522 6.083380 8.049635 6 7 8 9 10 6 N 0.000000 7 N 5.103217 0.000000 8 N 6.963773 2.256432 0.000000 9 N 7.600623 10.649611 12.757252 0.000000 10 C 3.181546 2.946482 4.380434 10.282217 0.000000 11 C 2.481473 4.441095 5.821827 10.018447 1.556813 12 C 3.542386 2.417774 3.596315 10.326869 1.549607 13 C 4.625549 3.312488 4.120313 11.714478 1.531715 14 C 3.005883 5.362953 6.863223 10.067698 2.545497 15 C 1.296140 4.891765 6.455070 8.858929 2.527481 16 C 5.494209 4.140867 4.273501 12.836691 2.570995 17 C 5.437152 3.609934 4.433647 12.073919 2.543586 18 C 1.375198 5.967510 7.768289 6.859862 4.373478 19 C 6.826184 5.034089 4.723727 14.127944 3.861135 20 C 6.779562 4.595395 4.869363 13.426098 3.838689 21 C 6.039349 2.199213 1.322424 12.292844 3.504598 22 C 2.313879 6.416320 7.924827 7.771259 4.749339 23 C 7.357386 5.200959 4.985931 14.373151 4.327580 24 C 2.447093 6.680385 8.640847 5.392371 5.469681 25 C 6.416089 1.323813 1.353091 11.770732 4.038211 26 C 3.732657 7.887036 9.767112 4.832299 6.770291 27 C 2.823598 6.444574 8.575417 4.834664 5.503635 28 C 4.867320 8.737904 10.700412 3.509381 7.860368 29 C 4.207658 7.456338 9.620824 3.511748 6.795077 30 C 5.060684 8.548558 10.636609 2.592396 7.874587 31 C 6.455770 9.677400 11.782413 1.163117 9.189415 32 H 3.327603 4.928402 5.928491 10.927491 2.141949 33 H 2.962255 2.713229 4.211472 9.347416 2.162824 34 H 3.982565 3.298021 3.918900 10.980895 2.202740 35 H 2.758504 5.284891 7.046352 9.259444 2.814432 36 H 4.038091 5.455710 6.747068 11.014363 2.760775 37 H 3.258824 6.373954 7.828258 10.149517 3.496716 38 H 3.740511 1.953305 4.042312 9.572351 1.929180 39 H 5.193233 3.523892 4.778972 11.347636 2.703758 40 H 7.570607 5.853354 5.242595 14.984729 4.725327 41 H 7.517229 5.192418 5.483851 13.818885 4.710510 42 H 6.371661 3.226844 2.152265 12.903587 3.902731 43 H 3.357239 7.251083 8.663003 7.742015 5.762910 44 H 7.132981 2.102480 2.148239 11.960933 4.873172 45 H 4.091737 8.321600 10.052730 5.636731 7.076942 46 H 2.444735 5.667334 7.853726 5.657752 4.703874 47 H 5.835233 9.704703 11.608629 3.487455 8.849243 48 H 4.841995 7.573401 9.788662 3.491753 7.115592 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881082 3.850548 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851801 4.482293 17 C 3.550554 3.642473 1.395775 3.601656 4.884643 18 C 3.663710 4.373638 5.853221 4.278157 2.216762 19 C 4.447356 4.371851 2.449455 4.873489 5.823140 20 C 4.730510 4.799568 2.439733 4.669542 6.144466 21 C 4.799522 2.524810 3.397121 5.990142 5.388674 22 C 3.912754 4.485394 6.146255 4.781227 2.437354 23 C 5.070583 5.068841 2.795994 5.193440 6.515970 24 C 4.920836 5.486479 6.971307 5.317293 3.576347 25 C 5.569212 3.463471 4.003477 6.467330 6.133067 26 C 6.151737 6.646243 8.278819 6.580480 4.721860 27 C 5.191323 5.704676 6.952384 5.363942 4.109771 28 C 7.340061 7.765137 9.369788 7.652368 5.968855 29 C 6.552470 6.973244 8.216033 6.630080 5.495407 30 C 7.515825 7.910970 9.345831 7.677563 6.295675 31 C 8.889095 9.231046 10.638663 8.981214 7.706390 32 H 1.095297 2.815239 2.628977 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177582 2.610693 34 H 2.741914 1.088946 2.866478 4.219519 3.052870 35 H 2.160986 4.174180 3.533960 1.090877 2.732916 36 H 2.169506 4.237268 2.696320 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709341 3.775492 3.728408 39 H 3.728231 3.887080 2.129099 3.586933 4.898417 40 H 5.167061 5.049547 3.426738 5.665438 6.474272 41 H 5.611494 5.714215 3.426394 5.367357 6.999816 42 H 4.961066 2.863638 3.702392 6.235236 5.549644 43 H 4.950101 5.346892 7.144499 5.831238 3.498585 44 H 6.419991 4.446146 4.796313 7.181422 6.979362 45 H 6.339334 6.845363 8.564267 6.879377 4.850033 46 H 4.532380 5.080833 6.087453 4.612802 3.698057 47 H 8.283571 8.682861 10.364391 8.624593 6.868907 48 H 7.016640 7.394620 8.453151 6.966557 6.129115 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608744 6.747587 0.000000 19 C 1.385581 2.785608 7.972282 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418188 4.103055 6.809815 4.130952 4.722903 22 C 6.634616 7.237745 1.373191 7.995888 8.515454 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866108 7.703993 1.467808 9.219247 9.080189 25 C 4.583475 4.098605 7.262501 5.181806 4.745925 26 C 9.093467 9.071746 2.508741 10.461129 10.444406 27 C 8.031944 7.449374 2.476685 9.332400 8.826360 28 C 10.276630 10.049844 3.777743 11.634808 11.433415 29 C 9.346405 8.606797 3.756700 10.627026 9.970112 30 C 10.394027 9.846147 4.267508 11.714320 11.222777 31 C 11.732661 11.054493 5.696758 13.036377 12.418706 32 H 2.754104 3.837006 4.316358 3.981996 4.808246 33 H 4.122629 4.470439 3.578366 5.447832 5.721386 34 H 2.913909 4.171445 4.667888 4.197610 5.168465 35 H 4.574478 3.812151 4.068038 5.598459 4.977180 36 H 3.397581 2.968706 5.339139 4.182327 3.826912 37 H 4.575661 4.603040 4.330641 5.541916 5.561463 38 H 3.983903 2.881599 4.847939 5.033952 4.193094 39 H 3.353242 1.084438 6.520217 3.869964 2.151083 40 H 2.154526 3.869361 8.638893 1.083796 3.413687 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321678 4.597420 7.073045 3.959603 5.097020 43 H 7.551608 8.273533 2.218441 8.904090 9.539431 44 H 5.464842 4.624639 7.983976 5.941409 5.158413 45 H 9.236167 9.481598 2.741122 10.608026 10.829782 46 H 7.248709 6.472833 2.661148 8.503908 7.838997 47 H 11.220535 11.088748 4.656949 12.588047 12.471325 48 H 9.671680 8.674392 4.626699 10.894558 10.001362 21 22 23 24 25 21 C 0.000000 22 C 6.830909 0.000000 23 C 4.712964 8.823591 0.000000 24 C 7.818143 2.537824 9.737703 0.000000 25 C 2.087147 7.641167 5.230761 7.970385 0.000000 26 C 8.919985 3.035042 11.051847 1.402920 9.145328 27 C 7.923323 3.766526 9.658379 1.403105 7.717726 28 C 9.957453 4.416210 12.139254 2.424540 9.969406 29 C 9.072240 4.950328 10.880108 2.424689 8.673063 30 C 10.029424 5.215544 12.065331 2.799978 9.757838 31 C 11.259754 6.621174 13.324547 4.229256 10.837095 32 H 4.794820 4.235886 4.841729 5.688578 5.922443 33 H 3.252365 3.764117 6.105016 4.580787 3.887728 34 H 2.648849 4.459144 5.152747 5.927752 4.131731 35 H 6.298035 4.864041 5.739786 4.855319 6.446914 36 H 5.964614 5.803992 4.337256 6.372015 6.411037 37 H 6.875157 4.702334 5.954262 5.378794 7.495196 38 H 3.676529 5.578213 5.086709 5.514823 3.138916 39 H 4.574336 7.202070 3.376877 7.304542 4.135084 40 H 4.612948 8.512981 2.163377 9.950802 5.907844 41 H 5.540606 9.384134 2.145529 9.744868 5.232626 42 H 1.080804 6.891297 4.799879 8.200882 3.147107 43 H 7.560203 1.081076 9.794799 2.946593 8.434238 44 H 3.132077 8.475680 5.778766 8.555221 1.081067 45 H 9.111675 2.745388 11.316578 2.163513 9.562216 46 H 7.258079 4.022664 8.734276 2.146586 6.942436 47 H 10.845754 5.084063 13.141089 3.409975 10.917007 48 H 9.366107 5.891502 11.014418 3.410213 8.734709 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812631 6.127965 8.077159 7.506246 8.384046 33 H 5.692826 4.836648 6.776289 6.072295 6.942408 34 H 6.976398 6.361831 8.189917 7.671562 8.499669 35 H 6.175519 4.653144 7.112683 5.833058 6.969402 36 H 7.656992 6.333570 8.709470 7.566433 8.673573 37 H 6.515659 5.584446 7.613284 6.829132 7.753744 38 H 6.857543 5.123453 7.696287 6.194164 7.411267 39 H 8.699357 6.870718 9.568416 7.934351 9.231993 40 H 11.136051 10.171217 12.359095 11.493731 12.526818 41 H 11.131781 9.360255 12.045737 10.422742 11.726784 42 H 9.237759 8.468702 10.358256 9.676467 10.560793 43 H 2.933857 4.309161 4.265563 5.311139 5.296185 44 H 9.732502 8.151844 10.447828 8.987531 10.109544 45 H 1.085595 3.406025 2.134632 3.876695 3.391098 46 H 3.395079 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783044 0.000000 33 H 8.254331 3.315311 0.000000 34 H 9.860570 2.586410 1.779276 0.000000 35 H 8.209476 3.061822 4.262400 4.716025 0.000000 36 H 9.948440 2.505693 4.735634 4.530748 1.776280 37 H 9.061004 2.487798 4.900107 4.856846 1.774644 38 H 8.573017 4.032777 2.551113 3.470922 3.471073 39 H 10.371393 4.285234 4.506256 4.628192 3.475858 40 H 13.875755 4.519557 6.127140 4.669935 6.483466 41 H 12.857396 5.783723 6.574139 6.173513 5.530224 42 H 11.839589 4.719920 3.649180 2.548087 6.703192 43 H 6.631095 5.175623 4.582820 5.225078 5.926549 44 H 11.093495 6.855919 4.776515 5.183204 7.044360 45 H 4.584412 6.847285 5.922227 7.009727 6.633308 46 H 4.601479 5.550361 4.326387 5.843857 3.811730 47 H 2.671109 8.960852 7.679314 9.041067 8.128104 48 H 2.673002 8.033464 6.550696 8.193991 6.060801 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812842 0.000000 39 H 3.090799 4.641434 2.413448 0.000000 40 H 5.004392 6.210147 6.009136 4.953679 0.000000 41 H 4.483351 6.254671 4.749603 2.504938 4.301250 42 H 6.199527 7.012989 4.499668 5.237223 4.204080 43 H 6.850909 5.680139 6.555626 8.257515 9.355005 44 H 7.085538 8.241591 3.658949 4.495532 6.698018 45 H 7.966171 6.713307 7.401866 9.220407 11.195446 46 H 5.504447 4.984607 4.192140 5.839718 9.393586 47 H 9.695165 8.521328 8.735841 10.632248 13.276066 48 H 7.813677 7.251109 6.270395 7.896652 11.817924 41 42 43 44 45 41 H 0.000000 42 H 6.003681 0.000000 43 H 10.426751 7.554459 0.000000 44 H 5.441000 4.163721 9.271373 0.000000 45 H 11.588567 9.308013 2.291552 10.231687 0.000000 46 H 8.329009 7.866884 4.771087 7.348516 4.296628 47 H 13.103844 11.201880 4.726092 11.404318 2.462558 48 H 10.348272 10.060885 6.330374 8.927419 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864664 0.0631279 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3650604251 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3107164891 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= -0.000001 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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2136. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 3168 2865. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2136. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3348 2807. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000399 -0.000001284 -0.000000639 2 9 0.000000225 -0.000000299 0.000000429 3 9 -0.000000296 0.000000896 0.000000877 4 8 -0.000000211 0.000000396 0.000000144 5 7 0.000000282 -0.000000181 0.000000704 6 7 -0.000000020 -0.000000493 -0.000000470 7 7 0.000000216 0.000000343 0.000001281 8 7 0.000000505 0.000000391 0.000001555 9 7 -0.000000290 -0.000000151 -0.000001043 10 6 -0.000000027 0.000000147 0.000000350 11 6 0.000000039 -0.000000003 -0.000000336 12 6 0.000000270 -0.000000146 0.000000393 13 6 0.000000023 0.000000364 0.000000309 14 6 -0.000000333 0.000000303 -0.000000523 15 6 0.000000003 0.000000126 -0.000000480 16 6 0.000000008 0.000000106 0.000000483 17 6 -0.000000366 0.000000755 0.000000381 18 6 0.000000163 -0.000000645 -0.000000689 19 6 -0.000000231 0.000000315 0.000000432 20 6 -0.000000477 0.000000901 0.000000722 21 6 0.000000498 -0.000000227 0.000001229 22 6 0.000000230 -0.000000532 -0.000000713 23 6 -0.000000021 0.000000755 0.000000763 24 6 0.000000010 -0.000000503 -0.000000823 25 6 0.000000012 0.000000026 0.000001441 26 6 0.000000266 -0.000000690 -0.000001037 27 6 -0.000000139 -0.000000037 -0.000000671 28 6 0.000000041 -0.000000685 -0.000001116 29 6 -0.000000191 0.000000035 -0.000000672 30 6 -0.000000100 -0.000000299 -0.000000885 31 6 -0.000000016 -0.000000144 -0.000001108 32 1 0.000000030 -0.000000256 -0.000000290 33 1 0.000000224 -0.000000289 0.000000372 34 1 0.000000316 -0.000000488 0.000000412 35 1 -0.000000388 0.000000491 -0.000000592 36 1 -0.000000420 0.000000504 -0.000000470 37 1 -0.000000333 0.000000184 -0.000000953 38 1 -0.000000088 0.000000466 0.000000503 39 1 -0.000000368 0.000000909 0.000000471 40 1 0.000000122 0.000000137 0.000000666 41 1 -0.000000492 0.000001254 0.000000805 42 1 0.000000414 -0.000000425 0.000001296 43 1 0.000000471 -0.000001106 -0.000000826 44 1 0.000000113 0.000000508 0.000001783 45 1 0.000000303 -0.000001053 -0.000001082 46 1 -0.000000206 0.000000183 -0.000000498 47 1 0.000000178 -0.000000895 -0.000001246 48 1 -0.000000342 0.000000337 -0.000000640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001783 RMS 0.000000597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000056 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 264 DE= -5.28D-11 DEPred=-1.44D-11 R= 3.66D+00 Trust test= 3.66D+00 RLast= 8.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-6.71732979D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664418D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002431 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 -0.00000 0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 0.00000 0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 -0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 -0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59496 -0.00000 0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 0.00000 0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 -0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 -0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 -0.00000 0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A3 2.09060 -0.00000 0.00000 0.00000 0.00000 2.09060 A4 1.91176 -0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 0.00000 0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 -0.00000 0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 -0.00000 0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 -0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 0.00000 0.00000 1.92264 A13 1.90726 -0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 -0.00000 0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 0.00000 0.00000 1.94453 A17 1.85756 0.00000 0.00000 0.00000 0.00000 1.85756 A18 1.92505 -0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 0.00000 0.00000 -0.00000 -0.00000 1.91038 A20 1.88471 -0.00000 0.00000 -0.00000 -0.00000 1.88470 A21 1.91835 -0.00000 0.00000 0.00000 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0.00001 0.02596 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D104 -3.11844 0.00000 0.00000 0.00000 0.00000 -3.11844 D105 3.13140 -0.00000 0.00000 -0.00000 -0.00000 3.13140 D106 -0.00692 -0.00000 0.00000 -0.00000 -0.00000 -0.00692 D107 -0.00746 -0.00000 0.00000 -0.00000 -0.00000 -0.00746 D108 3.13740 0.00000 0.00000 -0.00000 -0.00000 3.13740 D109 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13922 D111 3.12324 0.00000 0.00000 -0.00000 -0.00000 3.12324 D112 -0.01164 -0.00000 0.00000 -0.00000 -0.00000 -0.01164 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13818 0.00000 0.00000 0.00000 0.00000 -3.13818 D115 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D116 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00008 D117 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D118 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D119 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D120 -0.00560 -0.00000 0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.796460D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748936 -1.664394 2.622772 2 9 0 -3.555856 -0.969136 1.768337 3 9 0 -6.961811 -0.892988 -1.449289 4 8 0 -0.770954 0.251589 -1.224663 5 7 0 -2.109163 1.983784 0.749139 6 7 0 1.548944 -1.080079 0.259551 7 7 0 -1.832915 2.689715 -0.368499 8 7 0 -3.694804 3.487545 0.625644 9 7 0 8.590528 0.980004 -1.725806 10 6 0 -1.492862 -0.226086 -0.115075 11 6 0 -0.877929 -1.596630 0.293747 12 6 0 -1.355132 0.789131 1.047528 13 6 0 -2.971501 -0.419452 -0.464913 14 6 0 -0.803468 -2.546284 -0.903090 15 6 0 0.481907 -1.425985 0.908982 16 6 0 -3.932429 -0.776911 0.480845 17 6 0 -3.422347 -0.231629 -1.772448 18 6 0 2.645811 -0.977209 1.082637 19 6 0 -5.275403 -0.941799 0.182407 20 6 0 -4.759810 -0.387373 -2.124195 21 6 0 -3.227281 2.461618 1.316805 22 6 0 2.399121 -1.256201 2.404363 23 6 0 -5.667104 -0.739847 -1.134732 24 6 0 3.931034 -0.573824 0.499592 25 6 0 -2.812038 3.580256 -0.395621 26 6 0 5.129831 -0.655485 1.223749 27 6 0 3.964122 -0.089717 -0.816937 28 6 0 6.329469 -0.255684 0.656724 29 6 0 5.158984 0.311305 -1.394556 30 6 0 6.349580 0.232049 -0.658456 31 6 0 7.584879 0.644227 -1.247512 32 1 0 -1.542632 -2.019850 1.054490 33 1 0 -0.300454 1.052194 1.158493 34 1 0 -1.726043 0.385129 1.988279 35 1 0 -0.126065 -2.143100 -1.657133 36 1 0 -1.792347 -2.676708 -1.350645 37 1 0 -0.432892 -3.524758 -0.586507 38 1 0 -0.969626 1.204759 -1.298564 39 1 0 -2.689632 0.037791 -2.525141 40 1 0 -5.988800 -1.215302 0.951090 41 1 0 -5.101275 -0.239685 -3.142957 42 1 0 -3.649758 2.040219 2.217957 43 1 0 3.081135 -1.233099 3.242843 44 1 0 -2.880748 4.322624 -1.178485 45 1 0 5.131369 -1.047048 2.236267 46 1 0 3.035140 -0.032082 -1.374367 47 1 0 7.254506 -0.322894 1.220353 48 1 0 5.179375 0.688121 -2.412227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443497 0.000000 3 F 8.753991 4.686091 0.000000 4 O 4.558926 4.266602 6.299779 0.000000 5 N 4.998843 3.442589 6.054510 2.947404 0.000000 6 N 2.562469 5.324258 8.682632 3.059111 4.796738 7 N 5.879789 4.574034 6.348972 2.793785 1.350469 8 N 7.090685 4.602940 5.845318 4.737503 2.188791 9 N 9.348451 12.788386 15.667157 9.403142 11.027978 10 C 3.819711 2.890555 5.668712 1.407305 2.451574 11 C 2.841767 3.120811 6.367646 2.394352 3.813487 12 C 3.595591 2.907620 6.363841 2.406879 1.443882 13 C 4.992527 2.372979 4.137125 2.422793 2.827206 14 C 3.952137 4.147235 6.399759 2.816480 4.995620 15 C 1.750776 4.153400 7.826524 2.989374 4.285524 16 C 5.224045 1.355136 3.593891 3.736507 3.319294 17 C 6.226586 3.619240 3.615195 2.750173 3.604290 18 C 2.538183 6.239464 9.936002 4.302076 5.611459 19 C 6.539892 2.339395 2.347080 4.867657 4.348023 20 C 7.383140 4.115795 2.357955 4.138647 4.572130 21 C 5.877059 3.475905 5.731612 4.168552 1.341924 22 C 1.713894 5.995722 10.129640 5.049023 5.793263 23 C 7.492608 3.596909 1.341144 4.996330 4.860666 24 C 3.977811 7.603914 11.070415 5.075732 6.564115 25 C 7.021224 5.092441 6.191991 3.991661 2.086440 26 C 4.708228 8.708393 12.385853 6.452656 7.719717 27 C 4.964739 8.000443 10.973656 4.764838 6.605815 28 C 6.082118 9.973181 13.472178 7.362944 8.731223 29 C 6.284174 9.359052 12.180599 5.932673 7.760063 30 C 6.762409 10.268877 13.382237 7.143038 8.752156 31 C 8.187732 11.653938 14.629079 8.365085 9.987766 32 H 2.799489 2.380473 6.075050 3.308997 4.055032 33 H 3.259630 3.880119 7.413362 2.557688 2.075296 34 H 3.275461 2.287056 6.392474 3.354552 2.058627 35 H 4.394584 4.987535 6.952223 2.517429 5.172426 36 H 4.823996 3.969108 5.469437 3.103875 5.121489 37 H 3.893217 4.672194 7.092066 3.844779 5.910826 38 H 5.153869 4.562925 6.350554 0.976455 2.469517 39 H 6.420450 4.494241 4.502813 2.327719 3.852888 40 H 6.956528 2.578315 2.610069 5.840512 5.032546 41 H 8.336570 5.200119 2.599406 4.761605 5.389338 42 H 5.765113 3.044206 5.746485 4.830977 2.129330 43 H 2.451460 6.803932 11.090201 6.082886 6.595914 44 H 7.966715 6.094444 6.628047 4.585486 3.127499 45 H 4.442547 8.700167 12.643262 6.964332 7.988917 46 H 4.885519 7.361786 10.034232 3.819586 5.919193 47 H 6.788877 10.843516 14.476038 8.409289 9.655107 48 H 7.107344 9.824860 12.281513 6.083362 8.049581 6 7 8 9 10 6 N 0.000000 7 N 5.103211 0.000000 8 N 6.963771 2.256432 0.000000 9 N 7.600624 10.649580 12.757212 0.000000 10 C 3.181546 2.946482 4.380441 10.282210 0.000000 11 C 2.481472 4.441094 5.821836 10.018448 1.556813 12 C 3.542388 2.417774 3.596316 10.326856 1.549607 13 C 4.625549 3.312491 4.120328 11.714472 1.531716 14 C 3.005883 5.362950 6.863231 10.067707 2.545496 15 C 1.296140 4.891763 6.455073 8.858929 2.527482 16 C 5.494209 4.140874 4.273525 12.836686 2.570995 17 C 5.437152 3.609933 4.433659 12.073914 2.543586 18 C 1.375197 5.967504 7.768285 6.859861 4.373478 19 C 6.826184 5.034096 4.723753 14.127939 3.861135 20 C 6.779563 4.595396 4.869378 13.426093 3.838689 21 C 6.039349 2.199213 1.322424 12.292814 3.504604 22 C 2.313879 6.416319 7.924827 7.771257 4.749340 23 C 7.357386 5.200963 4.985953 14.373145 4.327580 24 C 2.447093 6.680372 8.640834 5.392371 5.469678 25 C 6.416084 1.323813 1.353091 11.770693 4.038214 26 C 3.732654 7.887043 9.767119 4.832299 6.770295 27 C 2.823602 6.444531 8.575371 4.834664 5.503624 28 C 4.867319 8.737904 10.700410 3.509382 7.860369 29 C 4.207661 7.456291 9.620773 3.511748 6.795066 30 C 5.060684 8.548533 10.636579 2.592396 7.874582 31 C 6.455771 9.677372 11.782378 1.163116 9.189409 32 H 3.327603 4.928405 5.928504 10.927492 2.141950 33 H 2.962256 2.713229 4.211469 9.347404 2.162824 34 H 3.982571 3.298021 3.918900 10.980890 2.202738 35 H 2.758505 5.284886 7.046356 9.259454 2.814431 36 H 4.038092 5.455709 6.747079 11.014372 2.760774 37 H 3.258825 6.373952 7.828267 10.149531 3.496716 38 H 3.740508 1.953301 4.042312 9.572335 1.929181 39 H 5.193233 3.523886 4.778977 11.347630 2.703758 40 H 7.570607 5.853363 5.242623 14.984723 4.725327 41 H 7.517230 5.192416 5.483863 13.818879 4.710510 42 H 6.371665 3.226844 2.152265 12.903562 3.902739 43 H 3.357239 7.251079 8.662999 7.742009 5.762910 44 H 7.132974 2.102480 2.148238 11.960888 4.873174 45 H 4.091731 8.321626 10.052759 5.636732 7.076950 46 H 2.444743 5.667267 7.853660 5.657752 4.703856 47 H 5.835230 9.704714 11.608639 3.487455 8.849248 48 H 4.841999 7.573335 9.788590 3.491752 7.115576 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529642 3.903106 3.068515 0.000000 15 C 1.502261 2.881084 3.850549 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851799 4.482294 17 C 3.550556 3.642471 1.395775 3.601658 4.884645 18 C 3.663709 4.373640 5.853221 4.278157 2.216762 19 C 4.447357 4.371851 2.449456 4.873488 5.823141 20 C 4.730513 4.799565 2.439733 4.669544 6.144468 21 C 4.799529 2.524811 3.397132 5.990150 5.388679 22 C 3.912754 4.485398 6.146257 4.781227 2.437355 23 C 5.070584 5.068839 2.795994 5.193440 6.515972 24 C 4.920836 5.486477 6.971305 5.317295 3.576346 25 C 5.569215 3.463472 4.003486 6.467331 6.133067 26 C 6.151734 6.646256 8.278821 6.580472 4.721858 27 C 5.191325 5.704653 6.952375 5.363959 4.109773 28 C 7.340059 7.765144 9.369789 7.652363 5.968854 29 C 6.552473 6.973221 8.216024 6.630097 5.495409 30 C 7.515826 7.910962 9.345827 7.677570 6.295675 31 C 8.889096 9.231035 10.638658 8.981222 7.706391 32 H 1.095297 2.815241 2.628979 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177582 2.610693 34 H 2.741917 1.088946 2.866473 4.219519 3.052878 35 H 2.160986 4.174180 3.533958 1.090877 2.732916 36 H 2.169506 4.237267 2.696318 1.093251 3.441287 37 H 2.165775 4.704278 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709343 3.775491 3.728407 39 H 3.728233 3.887077 2.129099 3.586935 4.898418 40 H 5.167061 5.049547 3.426738 5.665436 6.474273 41 H 5.611496 5.714212 3.426394 5.367360 6.999818 42 H 4.961077 2.863640 3.702405 6.235247 5.549652 43 H 4.950102 5.346895 7.144500 5.831240 3.498585 44 H 6.419993 4.446146 4.796322 7.181422 6.979361 45 H 6.339328 6.845389 8.564272 6.879358 4.850028 46 H 4.532386 5.080793 6.087439 4.612833 3.698060 47 H 8.283568 8.682876 10.364394 8.624582 6.868905 48 H 7.016645 7.394585 8.453138 6.966583 6.129117 16 17 18 19 20 16 C 0.000000 17 C 2.373783 0.000000 18 C 6.608744 6.747587 0.000000 19 C 1.385581 2.785609 7.972283 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418206 4.103062 6.809815 4.130970 4.722911 22 C 6.634618 7.237747 1.373191 7.995890 8.515456 23 C 2.370772 2.388284 8.606835 1.388908 1.387969 24 C 7.866107 7.703991 1.467808 9.219246 9.080187 25 C 4.583489 4.098609 7.262496 5.181821 4.745932 26 C 9.093470 9.071747 2.508740 10.461132 10.444406 27 C 8.031935 7.449367 2.476685 9.332393 8.826354 28 C 10.276631 10.049844 3.777743 11.634810 11.433414 29 C 9.346397 8.606789 3.756700 10.627019 9.970106 30 C 10.394023 9.846143 4.267507 11.714317 11.222773 31 C 11.732657 11.054488 5.696758 13.036373 12.418701 32 H 2.754106 3.837009 4.316357 3.981998 4.808249 33 H 4.122629 4.470439 3.578367 5.447832 5.721385 34 H 2.913903 4.171439 4.667896 4.197604 5.168458 35 H 4.574476 3.812151 4.068038 5.598457 4.977180 36 H 3.397578 2.968708 5.339139 4.182324 3.826914 37 H 4.575660 4.603042 4.330641 5.541915 5.561465 38 H 3.983906 2.881599 4.847936 5.033955 4.193095 39 H 3.353242 1.084438 6.520217 3.869965 2.151084 40 H 2.154525 3.869361 8.638894 1.083796 3.413688 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321698 4.597427 7.073047 3.959624 5.097029 43 H 7.551610 8.273534 2.218441 8.904093 9.539433 44 H 5.464857 4.624645 7.983968 5.941426 5.158422 45 H 9.236174 9.481601 2.741121 10.608032 10.829785 46 H 7.248696 6.472822 2.661148 8.503897 7.838988 47 H 11.220540 11.088750 4.656948 12.588050 12.471325 48 H 9.671667 8.674381 4.626699 10.894547 10.001353 21 22 23 24 25 21 C 0.000000 22 C 6.830912 0.000000 23 C 4.712977 8.823593 0.000000 24 C 7.818134 2.537824 9.737701 0.000000 25 C 2.087147 7.641165 5.230772 7.970370 0.000000 26 C 8.919995 3.035044 11.051848 1.402920 9.145334 27 C 7.923285 3.766523 9.658373 1.403105 7.717678 28 C 9.957455 4.416211 12.139254 2.424540 9.969404 29 C 9.072198 4.950324 10.880101 2.424688 8.673010 30 C 10.029403 5.215542 12.065327 2.799977 9.757808 31 C 11.259727 6.621172 13.324542 4.229256 10.837060 32 H 4.794832 4.235886 4.841732 5.688578 5.922450 33 H 3.252361 3.764119 6.105015 4.580784 3.887727 34 H 2.648849 4.459155 5.152740 5.927757 4.131731 35 H 6.298038 4.864042 5.739785 4.855321 6.446912 36 H 5.964623 5.803993 4.337255 6.372017 6.411041 37 H 6.875166 4.702334 5.954263 5.378798 7.495198 38 H 3.676528 5.578212 5.086711 5.514816 3.138913 39 H 4.574337 7.202071 3.376877 7.304539 4.135082 40 H 4.612968 8.512983 2.163377 9.950801 5.907862 41 H 5.540611 9.384136 2.145529 9.744867 5.232630 42 H 1.080805 6.891303 4.799893 8.200878 3.147107 43 H 7.560203 1.081076 9.794802 2.946591 8.434234 44 H 3.132076 8.475677 5.778780 8.555204 1.081067 45 H 9.111706 2.745393 11.316582 2.163512 9.562243 46 H 7.258022 4.022660 8.734266 2.146587 6.942364 47 H 10.845768 5.084065 13.141091 3.409975 10.917017 48 H 9.366047 5.891498 11.014408 3.410213 8.734633 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812628 6.127968 8.077157 7.506249 8.384047 33 H 5.692840 4.836620 6.776297 6.072269 6.942399 34 H 6.976417 6.361815 8.189930 7.671546 8.499666 35 H 6.175510 4.653164 7.112678 5.833078 6.969409 36 H 7.656984 6.333586 8.709465 7.566450 8.673579 37 H 6.515646 5.584472 7.613277 6.829158 7.753754 38 H 6.857547 5.123427 7.696287 6.194137 7.411254 39 H 8.699356 6.870710 9.568415 7.934343 9.231988 40 H 11.136054 10.171210 12.359096 11.493723 12.526815 41 H 11.131781 9.360250 12.045735 10.422736 11.726780 42 H 9.237773 8.468670 10.358261 9.676432 10.560776 43 H 2.933860 4.309154 4.265563 5.311131 5.296181 44 H 9.732506 8.151792 10.447822 8.987472 10.109510 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254319 3.315310 0.000000 34 H 9.860565 2.586413 1.779276 0.000000 35 H 8.209485 3.061821 4.262401 4.716026 0.000000 36 H 9.948448 2.505692 4.735634 4.530746 1.776280 37 H 9.061016 2.487798 4.900107 4.856849 1.774644 38 H 8.573002 4.032778 2.551116 3.470922 3.471070 39 H 10.371387 4.285237 4.506256 4.628186 3.475859 40 H 13.875751 4.519557 6.127139 4.669929 6.483463 41 H 12.857392 5.783727 6.574139 6.173506 5.530224 42 H 11.839567 4.719936 3.649177 2.548088 6.703200 43 H 6.631090 5.175624 4.582819 5.225089 5.926550 44 H 11.093454 6.855925 4.776514 5.183204 7.044357 45 H 4.584413 6.847279 5.922257 7.009760 6.633288 46 H 4.601479 5.550366 4.326341 5.843828 3.811767 47 H 2.671109 8.960848 7.679331 9.041088 8.128093 48 H 2.673002 8.033468 6.550658 8.193965 6.060831 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812841 0.000000 39 H 3.090803 4.641436 2.413447 0.000000 40 H 5.004388 6.210145 6.009138 4.953679 0.000000 41 H 4.483355 6.254674 4.749603 2.504938 4.301250 42 H 6.199540 7.013003 4.499669 5.237226 4.204103 43 H 6.850910 5.680141 6.555623 8.257515 9.355007 44 H 7.085542 8.241592 3.658946 4.495531 6.698037 45 H 7.966152 6.713277 7.401879 9.220409 11.195452 46 H 5.504475 4.984652 4.192097 5.839707 9.393575 47 H 9.695155 8.521312 8.735846 10.632248 13.276070 48 H 7.813702 7.251147 6.270357 7.896641 11.817912 41 42 43 44 45 41 H 0.000000 42 H 6.003688 0.000000 43 H 10.426752 7.554463 0.000000 44 H 5.441006 4.163721 9.271367 0.000000 45 H 11.588568 9.308047 2.291565 10.231712 0.000000 46 H 8.329002 7.866835 4.771079 7.348440 4.296628 47 H 13.103844 11.201896 4.726094 11.404325 2.462558 48 H 10.348264 10.060833 6.330365 8.927335 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864654 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3644893108 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3101454475 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= 0.000001 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2411 1628. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1402. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1533 430. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000194 -0.000000168 -0.000000522 2 9 0.000000260 -0.000000246 0.000000203 3 9 -0.000000226 0.000000910 0.000000910 4 8 -0.000000071 0.000000420 0.000000304 5 7 0.000000336 0.000000057 0.000001064 6 7 -0.000000029 0.000000227 -0.000000629 7 7 -0.000000051 0.000000028 0.000000824 8 7 0.000000081 -0.000000341 0.000001589 9 7 -0.000000089 -0.000000095 -0.000001147 10 6 0.000000016 0.000000125 -0.000000003 11 6 -0.000000151 -0.000000062 -0.000000245 12 6 0.000000194 -0.000000304 0.000000554 13 6 -0.000000206 0.000000291 0.000000492 14 6 -0.000000293 0.000000299 -0.000000669 15 6 0.000000101 -0.000000928 -0.000000466 16 6 0.000000018 0.000000147 0.000000380 17 6 -0.000000268 0.000000727 0.000000575 18 6 0.000000088 -0.000000329 -0.000000671 19 6 0.000000181 0.000000306 0.000000754 20 6 -0.000000240 0.000000971 0.000000649 21 6 0.000000308 -0.000000060 0.000001373 22 6 0.000000419 -0.000001355 -0.000000798 23 6 -0.000000475 0.000000674 0.000000647 24 6 0.000000066 -0.000000353 -0.000000751 25 6 0.000000599 0.000000663 0.000001661 26 6 0.000000038 -0.000000782 -0.000000969 27 6 -0.000000099 -0.000000084 -0.000000618 28 6 0.000000191 -0.000000613 -0.000001053 29 6 -0.000000208 0.000000013 -0.000000796 30 6 -0.000000070 -0.000000254 -0.000000996 31 6 -0.000000278 -0.000000248 -0.000000937 32 1 0.000000028 -0.000000140 -0.000000341 33 1 0.000000328 -0.000000379 0.000000361 34 1 0.000000413 -0.000000444 0.000000409 35 1 -0.000000432 0.000000454 -0.000000573 36 1 -0.000000384 0.000000500 -0.000000470 37 1 -0.000000336 0.000000186 -0.000000897 38 1 -0.000000139 0.000000387 0.000000548 39 1 -0.000000430 0.000000898 0.000000451 40 1 0.000000030 0.000000143 0.000000596 41 1 -0.000000532 0.000001255 0.000000750 42 1 0.000000609 -0.000000376 0.000001118 43 1 0.000000422 -0.000001251 -0.000000851 44 1 0.000000138 0.000000548 0.000001670 45 1 0.000000295 -0.000000995 -0.000001153 46 1 -0.000000225 0.000000155 -0.000000463 47 1 0.000000192 -0.000000869 -0.000001265 48 1 -0.000000311 0.000000293 -0.000000598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001670 RMS 0.000000602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000070 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= 3.73D-11 DEPred=-1.80D-11 R=-2.08D+00 Trust test=-2.08D+00 RLast= 9.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-1.23535283D-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= 2.19664429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002000 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 -0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 -0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 -0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 -0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 -0.00000 0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 -0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 0.00000 0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59495 0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 -0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04953 0.00000 0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 -0.00000 0.00000 -0.00000 -0.00000 1.86151 A3 2.09060 0.00000 0.00000 -0.00000 -0.00000 2.09059 A4 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A5 2.26832 -0.00000 0.00000 -0.00000 -0.00000 2.26832 A6 1.95702 -0.00000 0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 -0.00000 0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 0.00000 0.00000 0.00000 0.00000 1.78952 A9 1.87889 0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 0.00000 0.00000 -0.00000 -0.00000 1.90030 A11 1.93689 0.00000 0.00000 0.00000 0.00000 1.93689 A12 1.92264 -0.00000 0.00000 -0.00000 -0.00000 1.92264 A13 1.90726 0.00000 0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.94453 -0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 -0.00000 0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 0.00000 0.00000 0.00000 0.00000 1.92505 A19 1.91038 -0.00000 0.00000 0.00000 0.00000 1.91038 A20 1.88470 0.00000 0.00000 0.00000 0.00000 1.88471 A21 1.91835 -0.00000 0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A23 1.88349 -0.00000 0.00000 0.00000 0.00000 1.88349 A24 1.89623 -0.00000 0.00000 -0.00000 -0.00000 1.89623 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90749 -0.00000 0.00000 -0.00000 -0.00000 1.90749 A27 2.14424 -0.00000 0.00000 -0.00000 -0.00000 2.14424 A28 2.10457 0.00000 0.00000 0.00000 0.00000 2.10457 A29 2.03435 0.00000 0.00000 -0.00000 -0.00000 2.03435 A30 1.91942 0.00000 0.00000 0.00000 0.00000 1.91942 A31 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A32 1.92369 -0.00000 0.00000 -0.00000 -0.00000 1.92369 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A38 2.17768 0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04553 0.00000 0.00000 0.00000 0.00000 2.04553 A41 2.15577 0.00000 0.00000 0.00000 0.00000 2.15578 A42 2.13191 0.00000 0.00000 0.00000 0.00000 2.13192 A43 2.05488 0.00000 0.00000 0.00000 0.00000 2.05488 A44 2.09637 -0.00000 0.00000 -0.00000 -0.00000 2.09637 A45 2.00160 0.00000 0.00000 -0.00000 -0.00000 2.00160 A46 2.07282 0.00000 0.00000 -0.00000 -0.00000 2.07282 A47 2.20865 -0.00000 0.00000 0.00000 0.00000 2.20865 A48 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 A49 2.11211 0.00000 0.00000 0.00000 0.00000 2.11211 A50 2.12194 -0.00000 0.00000 -0.00000 -0.00000 2.12194 A51 2.06741 -0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12322 0.00000 0.00000 -0.00000 -0.00000 2.12322 A53 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A54 1.92807 -0.00000 0.00000 -0.00000 -0.00000 1.92807 A55 2.14073 -0.00000 0.00000 -0.00000 -0.00000 2.14072 A56 2.21437 0.00000 0.00000 0.00000 0.00000 2.21437 A57 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A58 2.11025 -0.00000 0.00000 -0.00000 -0.00000 2.11025 A59 2.25088 0.00000 0.00000 0.00000 0.00000 2.25088 A60 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08615 0.00000 0.00000 0.00000 0.00000 2.08615 A62 2.12777 -0.00000 0.00000 -0.00000 -0.00000 2.12777 A63 2.12607 -0.00000 0.00000 0.00000 0.00000 2.12607 A64 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A65 2.07631 0.00000 0.00000 -0.00000 -0.00000 2.07631 A66 2.00532 -0.00000 0.00000 -0.00000 -0.00000 2.00532 A67 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A68 2.15574 0.00000 0.00000 0.00000 0.00000 2.15574 A69 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09860 0.00000 0.00000 0.00000 0.00000 2.09860 A71 2.07653 0.00000 0.00000 -0.00000 -0.00000 2.07653 A72 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A73 2.07171 -0.00000 0.00000 -0.00000 -0.00000 2.07171 A74 2.10427 0.00000 0.00000 0.00000 0.00000 2.10427 A75 2.09013 -0.00000 0.00000 -0.00000 -0.00000 2.09013 A76 2.10304 0.00000 0.00000 0.00000 0.00000 2.10304 A77 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08999 A78 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A79 2.10278 0.00000 0.00000 0.00000 0.00000 2.10278 A80 2.08972 -0.00000 0.00000 -0.00000 -0.00000 2.08972 A81 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A82 2.09328 -0.00000 0.00000 -0.00000 -0.00000 2.09328 A83 2.09586 0.00000 0.00000 0.00000 0.00000 2.09586 A84 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 A85 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D1 0.00527 -0.00000 0.00000 -0.00002 -0.00002 0.00525 D2 -3.12107 -0.00000 0.00000 -0.00001 -0.00001 -3.12107 D3 -0.00478 0.00000 0.00000 0.00002 0.00002 -0.00477 D4 3.12494 0.00000 0.00000 0.00001 0.00001 3.12495 D5 -2.84355 0.00000 0.00000 -0.00000 -0.00000 -2.84355 D6 -0.75946 -0.00000 0.00000 -0.00000 -0.00000 -0.75946 D7 1.35325 -0.00000 0.00000 -0.00000 -0.00000 1.35325 D8 3.00372 0.00000 0.00000 -0.00000 -0.00000 3.00371 D9 0.01494 0.00000 0.00000 0.00001 0.00001 0.01494 D10 -1.01660 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.427867D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748930 -1.664376 2.622770 2 9 0 -3.555852 -0.969135 1.768334 3 9 0 -6.961810 -0.892986 -1.449290 4 8 0 -0.770953 0.251601 -1.224661 5 7 0 -2.109167 1.983782 0.749151 6 7 0 1.548945 -1.080070 0.259549 7 7 0 -1.832925 2.689721 -0.368485 8 7 0 -3.694826 3.487524 0.625657 9 7 0 8.590538 0.979975 -1.725811 10 6 0 -1.492861 -0.226080 -0.115077 11 6 0 -0.877927 -1.596625 0.293740 12 6 0 -1.355130 0.789131 1.047532 13 6 0 -2.971500 -0.419446 -0.464915 14 6 0 -0.803464 -2.546276 -0.903100 15 6 0 0.481908 -1.425980 0.908977 16 6 0 -3.932427 -0.776908 0.480842 17 6 0 -3.422347 -0.231622 -1.772449 18 6 0 2.645811 -0.977202 1.082636 19 6 0 -5.275401 -0.941798 0.182404 20 6 0 -4.759810 -0.387367 -2.124197 21 6 0 -3.227293 2.461601 1.316816 22 6 0 2.399119 -1.256200 2.404361 23 6 0 -5.667102 -0.739845 -1.134734 24 6 0 3.931036 -0.573821 0.499592 25 6 0 -2.812054 3.580255 -0.395602 26 6 0 5.129828 -0.655454 1.223761 27 6 0 3.964131 -0.089748 -0.816950 28 6 0 6.329467 -0.255660 0.656734 29 6 0 5.158996 0.311265 -1.394570 30 6 0 6.349586 0.232037 -0.658459 31 6 0 7.584887 0.644206 -1.247516 32 1 0 -1.542631 -2.019848 1.054481 33 1 0 -0.300453 1.052197 1.158492 34 1 0 -1.726035 0.385124 1.988283 35 1 0 -0.126060 -2.143089 -1.657141 36 1 0 -1.792342 -2.676699 -1.350657 37 1 0 -0.432887 -3.524750 -0.586518 38 1 0 -0.969628 1.204770 -1.298559 39 1 0 -2.689632 0.037800 -2.525143 40 1 0 -5.988797 -1.215304 0.951087 41 1 0 -5.101275 -0.239677 -3.142958 42 1 0 -3.649767 2.040192 2.217964 43 1 0 3.081133 -1.233105 3.242842 44 1 0 -2.880770 4.322625 -1.178463 45 1 0 5.131361 -1.046988 2.236290 46 1 0 3.035154 -0.032134 -1.374388 47 1 0 7.254501 -0.322848 1.220373 48 1 0 5.179392 0.688054 -2.412251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443487 0.000000 3 F 8.753984 4.686091 0.000000 4 O 4.558918 4.266601 6.299781 0.000000 5 N 4.998823 3.442580 6.054509 2.947406 0.000000 6 N 2.562469 5.324255 8.682631 3.059110 4.796737 7 N 5.879773 4.574024 6.348968 2.793787 1.350469 8 N 7.090663 4.602916 5.845294 4.737500 2.188791 9 N 9.348452 12.788388 15.667162 9.403148 11.027999 10 C 3.819702 2.890554 5.668712 1.407305 2.451574 11 C 2.841766 3.120810 6.367644 2.394352 3.813485 12 C 3.595572 2.907616 6.363842 2.406878 1.443882 13 C 4.992519 2.372978 4.137125 2.422794 2.827204 14 C 3.952142 4.147237 6.399759 2.816483 4.995620 15 C 1.750776 4.153397 7.826522 2.989374 4.285522 16 C 5.224036 1.355136 3.593890 3.736508 3.319289 17 C 6.226579 3.619240 3.615195 2.750175 3.604292 18 C 2.538183 6.239461 9.936001 4.302075 5.611457 19 C 6.539883 2.339395 2.347080 4.867657 4.348018 20 C 7.383133 4.115794 2.357955 4.138650 4.572131 21 C 5.877036 3.475884 5.731598 4.168550 1.341924 22 C 1.713894 5.995717 10.129637 5.049022 5.793259 23 C 7.492601 3.596909 1.341143 4.996332 4.860665 24 C 3.977812 7.603912 11.070415 5.075734 6.564120 25 C 7.021206 5.092426 6.191980 3.991662 2.086440 26 C 4.708228 8.708386 12.385852 6.452653 7.719706 27 C 4.964739 8.000448 10.973661 4.764848 6.605842 28 C 6.082119 9.973176 13.472178 7.362943 8.731220 29 C 6.284175 9.359058 12.180605 5.932682 7.760093 30 C 6.762410 10.268878 13.382240 7.143042 8.752170 31 C 8.187733 11.653939 14.629083 8.365090 9.987784 32 H 2.799490 2.380471 6.075046 3.308996 4.055027 33 H 3.259614 3.880118 7.413362 2.557683 2.075297 34 H 3.275435 2.287056 6.392481 3.354552 2.058628 35 H 4.394588 4.987536 6.952225 2.517433 5.172429 36 H 4.824001 3.969111 5.469438 3.103878 5.121490 37 H 3.893226 4.672195 7.092065 3.844781 5.910825 38 H 5.153859 4.562921 6.350555 0.976454 2.469519 39 H 6.420445 4.494240 4.502813 2.327723 3.852893 40 H 6.956519 2.578316 2.610068 5.840513 5.032540 41 H 8.336563 5.200119 2.599406 4.761608 5.389341 42 H 5.765087 3.044180 5.746470 4.830972 2.129329 43 H 2.451459 6.803927 11.090198 6.082886 6.595913 44 H 7.966698 6.094430 6.628034 4.585488 3.127499 45 H 4.442548 8.700156 12.643259 6.964325 7.988892 46 H 4.885519 7.361795 10.034239 3.819604 5.919237 47 H 6.788877 10.843508 14.476037 8.409286 9.655095 48 H 7.107345 9.824869 12.281521 6.083376 8.049625 6 7 8 9 10 6 N 0.000000 7 N 5.103214 0.000000 8 N 6.963770 2.256432 0.000000 9 N 7.600623 10.649607 12.757248 0.000000 10 C 3.181544 2.946482 4.380433 10.282216 0.000000 11 C 2.481472 4.441094 5.821826 10.018447 1.556813 12 C 3.542384 2.417774 3.596315 10.326867 1.549607 13 C 4.625548 3.312488 4.120312 11.714477 1.531716 14 C 3.005884 5.362953 6.863222 10.067699 2.545497 15 C 1.296140 4.891764 6.455068 8.858929 2.527481 16 C 5.494207 4.140867 4.273501 12.836690 2.570995 17 C 5.437152 3.609934 4.433645 12.073920 2.543586 18 C 1.375198 5.967507 7.768287 6.859861 4.373477 19 C 6.826183 5.034089 4.723726 14.127943 3.861135 20 C 6.779562 4.595395 4.869361 13.426099 3.838689 21 C 6.039346 2.199213 1.322424 12.292840 3.504597 22 C 2.313879 6.416320 7.924827 7.771259 4.749339 23 C 7.357385 5.200959 4.985930 14.373151 4.327580 24 C 2.447093 6.680382 8.640844 5.392371 5.469680 25 C 6.416086 1.323813 1.353091 11.770727 4.038211 26 C 3.732657 7.887037 9.767114 4.832299 6.770292 27 C 2.823599 6.444566 8.575408 4.834664 5.503633 28 C 4.867320 8.737905 10.700414 3.509381 7.860368 29 C 4.207658 7.456330 9.620816 3.511748 6.795074 30 C 5.060683 8.548554 10.636605 2.592396 7.874586 31 C 6.455770 9.677397 11.782410 1.163117 9.189414 32 H 3.327603 4.928401 5.928489 10.927492 2.141949 33 H 2.962252 2.713229 4.211472 9.347414 2.162824 34 H 3.982563 3.298021 3.918900 10.980893 2.202739 35 H 2.758505 5.284891 7.046351 9.259445 2.814432 36 H 4.038092 5.455710 6.747067 11.014364 2.760776 37 H 3.258826 6.373954 7.828257 10.149519 3.496716 38 H 3.740508 1.953304 4.042311 9.572348 1.929180 39 H 5.193234 3.523890 4.778970 11.347637 2.703759 40 H 7.570606 5.853355 5.242595 14.984727 4.725327 41 H 7.517230 5.192417 5.483848 13.818886 4.710510 42 H 6.371658 3.226844 2.152265 12.903584 3.902731 43 H 3.357239 7.251083 8.663003 7.742014 5.762910 44 H 7.132977 2.102480 2.148239 11.960928 4.873172 45 H 4.091736 8.321605 10.052737 5.636731 7.076943 46 H 2.444736 5.667321 7.853713 5.657752 4.703870 47 H 5.835232 9.704707 11.608634 3.487455 8.849244 48 H 4.841996 7.573390 9.788650 3.491752 7.115589 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.518800 2.522064 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881080 3.850548 2.488145 0.000000 16 C 3.168108 3.068562 1.394853 3.851800 4.482292 17 C 3.550555 3.642473 1.395775 3.601658 4.884644 18 C 3.663710 4.373636 5.853220 4.278157 2.216762 19 C 4.447356 4.371851 2.449455 4.873489 5.823139 20 C 4.730511 4.799568 2.439733 4.669543 6.144466 21 C 4.799521 2.524810 3.397121 5.990142 5.388673 22 C 3.912754 4.485393 6.146255 4.781227 2.437354 23 C 5.070583 5.068841 2.795994 5.193441 6.515970 24 C 4.920836 5.486477 6.971306 5.317293 3.576347 25 C 5.569212 3.463471 4.003478 6.467330 6.133066 26 C 6.151736 6.646244 8.278819 6.580478 4.721860 27 C 5.191323 5.704671 6.952382 5.363946 4.109771 28 C 7.340060 7.765137 9.369788 7.652366 5.968855 29 C 6.552470 6.973239 8.216031 6.630083 5.495408 30 C 7.515825 7.910968 9.345830 7.677564 6.295675 31 C 8.889096 9.231044 10.638663 8.981215 7.706390 32 H 1.095297 2.815238 2.628976 2.157688 2.114854 33 H 2.845616 1.092639 3.454805 4.177581 2.610691 34 H 2.741914 1.088946 2.866478 4.219518 3.052869 35 H 2.160986 4.174180 3.533961 1.090877 2.732916 36 H 2.169506 4.237268 2.696320 1.093251 3.441287 37 H 2.165775 4.704276 4.012761 1.093144 2.734628 38 H 3.223606 2.413609 2.709342 3.775492 3.728407 39 H 3.728233 3.887080 2.129099 3.586935 4.898418 40 H 5.167060 5.049547 3.426738 5.665437 6.474271 41 H 5.611494 5.714215 3.426394 5.367359 6.999817 42 H 4.961065 2.863638 3.702391 6.235235 5.549642 43 H 4.950101 5.346892 7.144499 5.831238 3.498585 44 H 6.419991 4.446146 4.796314 7.181422 6.979361 45 H 6.339333 6.845367 8.564267 6.879373 4.850032 46 H 4.532381 5.080823 6.087450 4.612809 3.698057 47 H 8.283570 8.682863 10.364392 8.624590 6.868907 48 H 7.016641 7.394613 8.453149 6.966562 6.129116 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608743 6.747587 0.000000 19 C 1.385581 2.785608 7.972281 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418188 4.103054 6.809813 4.130952 4.722902 22 C 6.634615 7.237746 1.373191 7.995887 8.515455 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866107 7.703993 1.467808 9.219246 9.080189 25 C 4.583477 4.098605 7.262499 5.181808 4.745926 26 C 9.093467 9.071747 2.508741 10.461128 10.444406 27 C 8.031941 7.449373 2.476685 9.332398 8.826359 28 C 10.276629 10.049845 3.777743 11.634808 11.433416 29 C 9.346403 8.606797 3.756700 10.627025 9.970112 30 C 10.394026 9.846148 4.267508 11.714319 11.222777 31 C 11.732660 11.054494 5.696758 13.036376 12.418706 32 H 2.754103 3.837006 4.316358 3.981995 4.808245 33 H 4.122629 4.470439 3.578364 5.447832 5.721386 34 H 2.913908 4.171445 4.667886 4.197609 5.168464 35 H 4.574478 3.812153 4.068038 5.598459 4.977182 36 H 3.397581 2.968708 5.339139 4.182327 3.826913 37 H 4.575660 4.603042 4.330641 5.541915 5.561464 38 H 3.983904 2.881601 4.847936 5.033954 4.193097 39 H 3.353242 1.084438 6.520218 3.869964 2.151083 40 H 2.154526 3.869361 8.638892 1.083796 3.413687 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321677 4.597418 7.073043 3.959603 5.097019 43 H 7.551607 8.273533 2.218441 8.904089 9.539432 44 H 5.464844 4.624639 7.983973 5.941411 5.158414 45 H 9.236167 9.481599 2.741122 10.608026 10.829783 46 H 7.248706 6.472832 2.661148 8.503906 7.838996 47 H 11.220535 11.088750 4.656949 12.588047 12.471325 48 H 9.671677 8.674391 4.626699 10.894556 10.001362 21 22 23 24 25 21 C 0.000000 22 C 6.830909 0.000000 23 C 4.712963 8.823590 0.000000 24 C 7.818140 2.537824 9.737702 0.000000 25 C 2.087147 7.641166 5.230762 7.970381 0.000000 26 C 8.919987 3.035042 11.051847 1.402920 9.145329 27 C 7.923315 3.766525 9.658379 1.403105 7.717716 28 C 9.957454 4.416210 12.139254 2.424540 9.969407 29 C 9.072232 4.950327 10.880108 2.424689 8.673054 30 C 10.029421 5.215544 12.065330 2.799978 9.757833 31 C 11.259750 6.621174 13.324547 4.229256 10.837091 32 H 4.794819 4.235886 4.841729 5.688578 5.922442 33 H 3.252365 3.764117 6.105016 4.580784 3.887727 34 H 2.648849 4.459144 5.152747 5.927750 4.131731 35 H 6.298034 4.864041 5.739787 4.855319 6.446915 36 H 5.964614 5.803992 4.337257 6.372015 6.411038 37 H 6.875157 4.702333 5.954263 5.378796 7.495197 38 H 3.676528 5.578212 5.086711 5.514820 3.138916 39 H 4.574335 7.202071 3.376877 7.304543 4.135083 40 H 4.612949 8.512980 2.163377 9.950801 5.907847 41 H 5.540605 9.384135 2.145529 9.744869 5.232626 42 H 1.080805 6.891296 4.799878 8.200880 3.147107 43 H 7.560203 1.081076 9.794799 2.946592 8.434237 44 H 3.132077 8.475680 5.778768 8.555218 1.081067 45 H 9.111681 2.745389 11.316578 2.163512 9.562221 46 H 7.258067 4.022663 8.734274 2.146586 6.942421 47 H 10.845757 5.084064 13.141090 3.409975 10.917010 48 H 9.366097 5.891502 11.014417 3.410213 8.734696 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812630 6.127966 8.077159 7.506246 8.384047 33 H 5.692827 4.836640 6.776289 6.072289 6.942406 34 H 6.976400 6.361826 8.189917 7.671558 8.499667 35 H 6.175517 4.653149 7.112682 5.833062 6.969403 36 H 7.656990 6.333573 8.709469 7.566436 8.673574 37 H 6.515656 5.584452 7.613282 6.829137 7.753745 38 H 6.857542 5.123447 7.696286 6.194158 7.411264 39 H 8.699358 6.870718 9.568418 7.934352 9.231994 40 H 11.136050 10.171215 12.359094 11.493729 12.526817 41 H 11.131782 9.360256 12.045738 10.422742 11.726785 42 H 9.237761 8.468695 10.358257 9.676461 10.560791 43 H 2.933858 4.309160 4.265563 5.311138 5.296185 44 H 9.732504 8.151835 10.447828 8.987522 10.109540 45 H 1.085595 3.406025 2.134633 3.876695 3.391098 46 H 3.395080 1.084922 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254328 3.315310 0.000000 34 H 9.860568 2.586409 1.779276 0.000000 35 H 8.209477 3.061822 4.262400 4.716025 0.000000 36 H 9.948441 2.505693 4.735634 4.530747 1.776280 37 H 9.061005 2.487798 4.900106 4.856845 1.774644 38 H 8.573014 4.032777 2.551112 3.470922 3.471073 39 H 10.371394 4.285234 4.506256 4.628192 3.475861 40 H 13.875754 4.519555 6.127139 4.669934 6.483466 41 H 12.857398 5.783723 6.574139 6.173513 5.530226 42 H 11.839586 4.719919 3.649180 2.548087 6.703192 43 H 6.631095 5.175623 4.582820 5.225079 5.926549 44 H 11.093490 6.855918 4.776515 5.183204 7.044361 45 H 4.584412 6.847284 5.922232 7.009731 6.633303 46 H 4.601479 5.550362 4.326376 5.843849 3.811738 47 H 2.671109 8.960851 7.679317 9.041069 8.128101 48 H 2.673002 8.033465 6.550688 8.193985 6.060807 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968045 4.812842 0.000000 39 H 3.090802 4.641436 2.413450 0.000000 40 H 5.004392 6.210146 6.009137 4.953679 0.000000 41 H 4.483353 6.254673 4.749605 2.504937 4.301250 42 H 6.199527 7.012988 4.499667 5.237222 4.204080 43 H 6.850909 5.680138 6.555625 8.257516 9.355003 44 H 7.085539 8.241591 3.658949 4.495532 6.698020 45 H 7.966167 6.713301 7.401867 9.220409 11.195445 46 H 5.504453 4.984617 4.192130 5.839717 9.393584 47 H 9.695163 8.521324 8.735841 10.632249 13.276066 48 H 7.813682 7.251117 6.270387 7.896652 11.817922 41 42 43 44 45 41 H 0.000000 42 H 6.003679 0.000000 43 H 10.426751 7.554459 0.000000 44 H 5.441001 4.163721 9.271373 0.000000 45 H 11.588568 9.308019 2.291554 10.231692 0.000000 46 H 8.329009 7.866873 4.771085 7.348501 4.296628 47 H 13.103846 11.201883 4.726092 11.404321 2.462558 48 H 10.348272 10.060876 6.330373 8.927405 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864665 0.0631279 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3652923865 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3109484350 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= -0.000001 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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1487. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1350 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1487. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2319 1775. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000517 -0.000001730 -0.000000697 2 9 0.000000180 -0.000000287 0.000000430 3 9 -0.000000326 0.000000893 0.000000870 4 8 -0.000000343 0.000000354 0.000000138 5 7 0.000000242 -0.000000211 0.000000800 6 7 0.000000032 -0.000000755 -0.000000514 7 7 0.000000435 0.000000576 0.000001554 8 7 0.000000834 0.000000712 0.000001853 9 7 -0.000000281 -0.000000151 -0.000001050 10 6 -0.000000036 0.000000106 0.000000355 11 6 -0.000000002 -0.000000003 -0.000000346 12 6 0.000000243 -0.000000084 0.000000400 13 6 0.000000044 0.000000372 0.000000227 14 6 -0.000000311 0.000000321 -0.000000498 15 6 -0.000000036 0.000000510 -0.000000418 16 6 0.000000035 0.000000104 0.000000433 17 6 -0.000000280 0.000000749 0.000000484 18 6 0.000000154 -0.000000762 -0.000000738 19 6 -0.000000175 0.000000315 0.000000490 20 6 -0.000000453 0.000000906 0.000000697 21 6 0.000000376 -0.000000380 0.000000994 22 6 0.000000167 -0.000000206 -0.000000636 23 6 -0.000000044 0.000000755 0.000000767 24 6 0.000000046 -0.000000551 -0.000000819 25 6 -0.000000437 -0.000000298 0.000001092 26 6 0.000000260 -0.000000674 -0.000001034 27 6 -0.000000158 -0.000000050 -0.000000675 28 6 0.000000030 -0.000000705 -0.000001089 29 6 -0.000000197 0.000000047 -0.000000676 30 6 -0.000000090 -0.000000299 -0.000000896 31 6 -0.000000019 -0.000000139 -0.000001100 32 1 0.000000070 -0.000000285 -0.000000315 33 1 0.000000220 -0.000000283 0.000000377 34 1 0.000000319 -0.000000461 0.000000398 35 1 -0.000000391 0.000000491 -0.000000587 36 1 -0.000000411 0.000000515 -0.000000456 37 1 -0.000000334 0.000000186 -0.000000958 38 1 -0.000000106 0.000000455 0.000000467 39 1 -0.000000351 0.000000921 0.000000467 40 1 0.000000113 0.000000137 0.000000662 41 1 -0.000000500 0.000001255 0.000000787 42 1 0.000000438 -0.000000413 0.000001258 43 1 0.000000458 -0.000001070 -0.000000813 44 1 0.000000132 0.000000525 0.000001790 45 1 0.000000304 -0.000001038 -0.000001088 46 1 -0.000000203 0.000000182 -0.000000496 47 1 0.000000179 -0.000000891 -0.000001246 48 1 -0.000000343 0.000000337 -0.000000646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001853 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000464 RMS 0.000000096 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= -6.87D-11 DEPred=-2.43D-11 R= 2.83D+00 Trust test= 2.83D+00 RLast= 8.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-2.61297192D-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= 2.19664420D-03 Quartic linear search produced a step of -0.12562. Iteration 1 RMS(Cart)= 0.00003588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 0.00000 0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 0.00000 0.00000 0.00000 0.00000 2.56084 R4 2.53439 0.00000 0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 0.00000 0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 0.00000 0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 -0.00000 -0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 -0.00000 0.00000 0.00000 2.53587 R10 2.44935 -0.00000 -0.00000 0.00000 0.00000 2.44935 R11 2.59875 -0.00000 -0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 0.00000 0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 -0.00000 -0.00000 0.00000 0.00000 2.55697 R15 2.19797 -0.00000 -0.00000 0.00000 0.00000 2.19797 R16 2.94195 0.00000 0.00000 -0.00000 0.00000 2.94195 R17 2.92833 0.00000 -0.00000 0.00000 0.00000 2.92833 R18 2.89452 -0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 -0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 0.00000 0.00000 2.83886 R21 2.06981 0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 -0.00000 -0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 0.00000 0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 0.00000 0.00000 0.00000 0.00000 2.63589 R25 2.63763 -0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 0.00000 0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 -0.00000 -0.00000 0.00000 0.00000 2.06574 R29 2.61837 0.00000 0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 -0.00000 0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R32 2.59496 -0.00000 -0.00000 0.00000 0.00000 2.59496 R33 2.77375 0.00000 -0.00000 0.00000 0.00000 2.77376 R34 2.62466 -0.00000 -0.00000 0.00000 0.00000 2.62466 R35 2.04808 -0.00000 -0.00000 0.00000 0.00000 2.04808 R36 2.62288 -0.00000 -0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 -0.00000 -0.00000 0.00000 -0.00000 2.04954 R38 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R39 2.04294 0.00000 0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65149 R42 2.04292 -0.00000 -0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 -0.00000 -0.00000 -0.00000 2.61881 R44 2.05148 0.00000 0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 -0.00000 -0.00000 0.00000 0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R49 2.64942 0.00000 0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 0.00000 0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 0.00000 0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 -0.00000 -0.00000 0.00000 0.00000 1.56047 A2 1.86151 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.106069D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748935 -1.664421 2.622755 2 9 0 -3.555852 -0.969119 1.768338 3 9 0 -6.961810 -0.892973 -1.449286 4 8 0 -0.770956 0.251612 -1.224661 5 7 0 -2.109163 1.983785 0.749166 6 7 0 1.548946 -1.080069 0.259545 7 7 0 -1.832925 2.689731 -0.368465 8 7 0 -3.694842 3.487507 0.625670 9 7 0 8.590540 0.979976 -1.725810 10 6 0 -1.492860 -0.226073 -0.115076 11 6 0 -0.877927 -1.596622 0.293730 12 6 0 -1.355123 0.789133 1.047536 13 6 0 -2.971500 -0.419437 -0.464912 14 6 0 -0.803464 -2.546262 -0.903118 15 6 0 0.481909 -1.425987 0.908969 16 6 0 -3.932427 -0.776896 0.480846 17 6 0 -3.422346 -0.231615 -1.772447 18 6 0 2.645813 -0.977213 1.082632 19 6 0 -5.275401 -0.941784 0.182408 20 6 0 -4.759809 -0.387359 -2.124194 21 6 0 -3.227301 2.461584 1.316825 22 6 0 2.399121 -1.256230 2.404354 23 6 0 -5.667103 -0.739833 -1.134730 24 6 0 3.931038 -0.573827 0.499592 25 6 0 -2.812069 3.580248 -0.395588 26 6 0 5.129820 -0.655393 1.223785 27 6 0 3.964143 -0.089815 -0.816972 28 6 0 6.329459 -0.255599 0.656758 29 6 0 5.159007 0.311200 -1.394592 30 6 0 6.349588 0.232034 -0.658458 31 6 0 7.584889 0.644205 -1.247516 32 1 0 -1.542632 -2.019852 1.054466 33 1 0 -0.300445 1.052201 1.158487 34 1 0 -1.726017 0.385122 1.988290 35 1 0 -0.126057 -2.143071 -1.657154 36 1 0 -1.792342 -2.676679 -1.350678 37 1 0 -0.432890 -3.524740 -0.586544 38 1 0 -0.969633 1.204781 -1.298556 39 1 0 -2.689631 0.037805 -2.525141 40 1 0 -5.988799 -1.215286 0.951091 41 1 0 -5.101274 -0.239671 -3.142956 42 1 0 -3.649774 2.040166 2.217970 43 1 0 3.081135 -1.233155 3.242835 44 1 0 -2.880790 4.322622 -1.178445 45 1 0 5.131347 -1.046871 2.236335 46 1 0 3.035173 -0.032248 -1.374427 47 1 0 7.254484 -0.322735 1.220415 48 1 0 5.179411 0.687942 -2.412291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443497 0.000000 3 F 8.753984 4.686091 0.000000 4 O 4.558933 4.266600 6.299778 0.000000 5 N 4.998847 3.442566 6.054511 2.947408 0.000000 6 N 2.562469 5.324259 8.682631 3.059116 4.796738 7 N 5.879799 4.574013 6.348969 2.793792 1.350469 8 N 7.090688 4.602882 5.845266 4.737494 2.188791 9 N 9.348455 12.788388 15.667162 9.403152 11.028000 10 C 3.819713 2.890555 5.668711 1.407305 2.451574 11 C 2.841766 3.120819 6.367642 2.394352 3.813486 12 C 3.595595 2.907613 6.363846 2.406878 1.443882 13 C 4.992526 2.372978 4.137125 2.422791 2.827204 14 C 3.952134 4.147252 6.399757 2.816478 4.995620 15 C 1.750776 4.153403 7.826520 2.989379 4.285526 16 C 5.224043 1.355136 3.593890 3.736506 3.319283 17 C 6.226582 3.619240 3.615195 2.750172 3.604299 18 C 2.538184 6.239464 9.936001 4.302084 5.611462 19 C 6.539888 2.339395 2.347080 4.867655 4.348014 20 C 7.383135 4.115794 2.357955 4.138646 4.572138 21 C 5.877060 3.475851 5.731578 4.168544 1.341925 22 C 1.713894 5.995720 10.129636 5.049033 5.793270 23 C 7.492603 3.596909 1.341143 4.996329 4.860667 24 C 3.977812 7.603913 11.070416 5.075741 6.564122 25 C 7.021232 5.092399 6.191957 3.991657 2.086440 26 C 4.708228 8.708379 12.385849 6.452651 7.719676 27 C 4.964743 8.000459 10.973666 4.764866 6.605881 28 C 6.082119 9.973169 13.472175 7.362941 8.731193 29 C 6.284178 9.359066 12.180609 5.932697 7.760125 30 C 6.762412 10.268878 13.382241 7.143047 8.752172 31 C 8.187735 11.653940 14.629083 8.365094 9.987786 32 H 2.799489 2.380485 6.075041 3.308996 4.055030 33 H 3.259649 3.880120 7.413364 2.557678 2.075296 34 H 3.275448 2.287060 6.392494 3.354552 2.058628 35 H 4.394581 4.987550 6.952227 2.517430 5.172429 36 H 4.823995 3.969130 5.469436 3.103869 5.121488 37 H 3.893212 4.672211 7.092060 3.844779 5.910825 38 H 5.153880 4.562917 6.350549 0.976454 2.469523 39 H 6.420448 4.494241 4.502813 2.327719 3.852904 40 H 6.956525 2.578317 2.610067 5.840511 5.032534 41 H 8.336564 5.200119 2.599406 4.761604 5.389350 42 H 5.765107 3.044140 5.746447 4.830965 2.129329 43 H 2.451458 6.803929 11.090197 6.082899 6.595929 44 H 7.966725 6.094404 6.628009 4.585483 3.127499 45 H 4.442546 8.700143 12.643256 6.964319 7.988838 46 H 4.885523 7.361815 10.034247 3.819637 5.919310 47 H 6.788877 10.843496 14.476032 8.409279 9.655051 48 H 7.107349 9.824883 12.281527 6.083397 8.049679 6 7 8 9 10 6 N 0.000000 7 N 5.103219 0.000000 8 N 6.963771 2.256432 0.000000 9 N 7.600622 10.649613 12.757263 0.000000 10 C 3.181545 2.946484 4.380424 10.282215 0.000000 11 C 2.481473 4.441097 5.821817 10.018445 1.556813 12 C 3.542381 2.417774 3.596314 10.326862 1.549607 13 C 4.625549 3.312489 4.120292 11.714477 1.531715 14 C 3.005884 5.362954 6.863209 10.067694 2.545496 15 C 1.296140 4.891772 6.455070 8.858928 2.527483 16 C 5.494209 4.140862 4.273471 12.836690 2.570995 17 C 5.437151 3.609943 4.433631 12.073920 2.543585 18 C 1.375198 5.967517 7.768297 6.859863 4.373480 19 C 6.826184 5.034085 4.723692 14.127943 3.861135 20 C 6.779562 4.595403 4.869343 13.426099 3.838688 21 C 6.039345 2.199213 1.322424 12.292850 3.504588 22 C 2.313879 6.416335 7.924844 7.771263 4.749344 23 C 7.357386 5.200961 4.985903 14.373151 4.327580 24 C 2.447093 6.680389 8.640854 5.392372 5.469681 25 C 6.416090 1.323813 1.353091 11.770743 4.038203 26 C 3.732662 7.887010 9.767088 4.832299 6.770284 27 C 2.823592 6.444613 8.575459 4.834664 5.503645 28 C 4.867323 8.737881 10.700394 3.509381 7.860361 29 C 4.207653 7.456370 9.620864 3.511749 6.795083 30 C 5.060683 8.548561 10.636619 2.592396 7.874587 31 C 6.455770 9.677403 11.782424 1.163117 9.189414 32 H 3.327603 4.928405 5.928480 10.927491 2.141949 33 H 2.962249 2.713224 4.211477 9.347406 2.162822 34 H 3.982553 3.298022 3.918902 10.980880 2.202742 35 H 2.758504 5.284893 7.046341 9.259438 2.814433 36 H 4.038092 5.455708 6.747048 11.014358 2.760773 37 H 3.258828 6.373956 7.828244 10.149516 3.496715 38 H 3.740516 1.953310 4.042307 9.572355 1.929180 39 H 5.193232 3.523906 4.778965 11.347637 2.703758 40 H 7.570609 5.853348 5.242557 14.984728 4.725328 41 H 7.517228 5.192428 5.483836 13.818886 4.710510 42 H 6.371655 3.226844 2.152265 12.903591 3.902720 43 H 3.357240 7.251104 8.663028 7.742023 5.762916 44 H 7.132983 2.102480 2.148239 11.960949 4.873164 45 H 4.091747 8.321554 10.052683 5.636729 7.076931 46 H 2.444722 5.667407 7.853799 5.657753 4.703893 47 H 5.835237 9.704664 11.608592 3.487455 8.849232 48 H 4.841987 7.573456 9.788725 3.491753 7.115603 11 12 13 14 15 11 C 0.000000 12 C 2.547109 0.000000 13 C 2.518799 2.522066 0.000000 14 C 1.529643 3.903106 3.068516 0.000000 15 C 1.502261 2.881083 3.850548 2.488144 0.000000 16 C 3.168112 3.068563 1.394853 3.851808 4.482295 17 C 3.550549 3.642477 1.395775 3.601648 4.884641 18 C 3.663710 4.373636 5.853222 4.278157 2.216763 19 C 4.447357 4.371853 2.449455 4.873494 5.823140 20 C 4.730506 4.799573 2.439733 4.669535 6.144464 21 C 4.799513 2.524809 3.397103 5.990130 5.388673 22 C 3.912754 4.485400 6.146258 4.781224 2.437354 23 C 5.070581 5.068845 2.795994 5.193440 6.515969 24 C 4.920836 5.486474 6.971308 5.317293 3.576347 25 C 5.569205 3.463470 4.003462 6.467319 6.133070 26 C 6.151742 6.646217 8.278814 6.580498 4.721864 27 C 5.191317 5.704694 6.952391 5.363920 4.109768 28 C 7.340064 7.765113 9.369783 7.652381 5.968858 29 C 6.552464 6.973256 8.216038 6.630060 5.495404 30 C 7.515825 7.910964 9.345831 7.677561 6.295675 31 C 8.889094 9.231039 10.638663 8.981211 7.706390 32 H 1.095297 2.815244 2.628974 2.157687 2.114854 33 H 2.845619 1.092639 3.454805 4.177580 2.610699 34 H 2.741915 1.088946 2.866486 4.219521 3.052865 35 H 2.160986 4.174179 3.533963 1.090877 2.732914 36 H 2.169506 4.237268 2.696319 1.093251 3.441286 37 H 2.165775 4.704278 4.012760 1.093144 2.734627 38 H 3.223607 2.413611 2.709339 3.775488 3.728416 39 H 3.728224 3.887085 2.129099 3.586919 4.898415 40 H 5.167064 5.049549 3.426738 5.665447 6.474274 41 H 5.611487 5.714220 3.426394 5.367347 6.999813 42 H 4.961054 2.863637 3.702372 6.235222 5.549639 43 H 4.950101 5.346903 7.144502 5.831233 3.498584 44 H 6.419985 4.446144 4.796298 7.181410 6.979365 45 H 6.339346 6.845323 8.564259 6.879412 4.850041 46 H 4.532369 5.080873 6.087467 4.612758 3.698049 47 H 8.283577 8.682827 10.364383 8.624616 6.868912 48 H 7.016631 7.394645 8.453160 6.966525 6.129110 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608745 6.747588 0.000000 19 C 1.385581 2.785608 7.972283 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418160 4.103043 6.809820 4.130924 4.722888 22 C 6.634617 7.237747 1.373191 7.995888 8.515455 23 C 2.370772 2.388284 8.606835 1.388909 1.387969 24 C 7.866108 7.703994 1.467808 9.219247 9.080190 25 C 4.583453 4.098594 7.262511 5.181781 4.745912 26 C 9.093461 9.071744 2.508742 10.461124 10.444404 27 C 8.031951 7.449380 2.476685 9.332406 8.826365 28 C 10.276624 10.049842 3.777744 11.634803 11.433413 29 C 9.346411 8.606802 3.756701 10.627031 9.970117 30 C 10.394026 9.846148 4.267509 11.714320 11.222778 31 C 11.732660 11.054494 5.696759 13.036377 12.418706 32 H 2.754106 3.836998 4.316359 3.981995 4.808238 33 H 4.122630 4.470439 3.578367 5.447834 5.721386 34 H 2.913918 4.171455 4.667876 4.197620 5.168476 35 H 4.574486 3.812148 4.068036 5.598466 4.977179 36 H 3.397590 2.968694 5.339138 4.182334 3.826902 37 H 4.575667 4.603030 4.330641 5.541919 5.561453 38 H 3.983900 2.881597 4.847949 5.033948 4.193092 39 H 3.353242 1.084438 6.520219 3.869964 2.151083 40 H 2.154526 3.869361 8.638894 1.083796 3.413687 41 H 3.845355 2.167294 8.855333 3.403135 1.084567 42 H 3.321645 4.597405 7.073045 3.959571 5.097004 43 H 7.551609 8.273536 2.218443 8.904089 9.539433 44 H 5.464820 4.624628 7.983988 5.941385 5.158398 45 H 9.236158 9.481595 2.741124 10.608019 10.829780 46 H 7.248723 6.472845 2.661147 8.503919 7.839005 47 H 11.220526 11.088744 4.656950 12.588039 12.471321 48 H 9.671689 8.674399 4.626699 10.894566 10.001368 21 22 23 24 25 21 C 0.000000 22 C 6.830922 0.000000 23 C 4.712942 8.823591 0.000000 24 C 7.818146 2.537826 9.737703 0.000000 25 C 2.087147 7.641185 5.230740 7.970394 0.000000 26 C 8.919960 3.035039 11.051844 1.402921 9.145306 27 C 7.923358 3.766531 9.658385 1.403105 7.717771 28 C 9.957432 4.416210 12.139251 2.424540 9.969388 29 C 9.072271 4.950333 10.880113 2.424689 8.673105 30 C 10.029429 5.215548 12.065331 2.799978 9.757849 31 C 11.259759 6.621177 13.324547 4.229257 10.837107 32 H 4.794811 4.235886 4.841724 5.688579 5.922436 33 H 3.252371 3.764133 6.105018 4.580781 3.887728 34 H 2.648852 4.459138 5.152760 5.927737 4.131732 35 H 6.298025 4.864037 5.739790 4.855317 6.446906 36 H 5.964598 5.803990 4.337255 6.372014 6.411020 37 H 6.875146 4.702329 5.954259 5.378796 7.495186 38 H 3.676525 5.578228 5.086706 5.514831 3.138912 39 H 4.574330 7.202073 3.376877 7.304544 4.135081 40 H 4.612917 8.512981 2.163376 9.950803 5.907817 41 H 5.540596 9.384134 2.145529 9.744870 5.232616 42 H 1.080805 6.891306 4.799855 8.200883 3.147107 43 H 7.560224 1.081076 9.794800 2.946596 8.434265 44 H 3.132076 8.475701 5.778745 8.555233 1.081067 45 H 9.111628 2.745381 11.316575 2.163513 9.562171 46 H 7.258142 4.022671 8.734285 2.146586 6.942514 47 H 10.845716 5.084061 13.141084 3.409975 10.916971 48 H 9.366158 5.891509 11.014425 3.410214 8.734775 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791245 1.386419 2.428839 0.000000 30 C 2.412095 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812637 6.127960 8.077164 7.506241 8.384046 33 H 5.692795 4.836668 6.776261 6.072307 6.942399 34 H 6.976363 6.361838 8.189884 7.671565 8.499654 35 H 6.175535 4.653118 7.112695 5.833035 6.969398 36 H 7.657008 6.333548 8.709482 7.566413 8.673569 37 H 6.515688 5.584417 7.613308 6.829107 7.753744 38 H 6.857534 5.123481 7.696279 6.194186 7.411273 39 H 8.699355 6.870724 9.568415 7.934356 9.231994 40 H 11.136046 10.171224 12.359090 11.493736 12.526818 41 H 11.131781 9.360260 12.045736 10.422745 11.726785 42 H 9.237733 8.468732 10.358234 9.676495 10.560796 43 H 2.933852 4.309172 4.265562 5.311151 5.296193 44 H 9.732482 8.151894 10.447812 8.987578 10.109558 45 H 1.085595 3.406025 2.134631 3.876694 3.391098 46 H 3.395079 1.084922 3.876586 2.151519 3.401148 47 H 2.150552 3.877053 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783044 0.000000 33 H 8.254320 3.315321 0.000000 34 H 9.860554 2.586417 1.779275 0.000000 35 H 8.209470 3.061821 4.262394 4.716025 0.000000 36 H 9.948436 2.505693 4.735632 4.530754 1.776280 37 H 9.061003 2.487796 4.900108 4.856847 1.774644 38 H 8.573022 4.032778 2.551109 3.470924 3.471070 39 H 10.371394 4.285225 4.506254 4.628200 3.475850 40 H 13.875755 4.519559 6.127142 4.669946 6.483476 41 H 12.857398 5.783713 6.574139 6.173525 5.530219 42 H 11.839592 4.719908 3.649189 2.548090 6.703181 43 H 6.631103 5.175622 4.582842 5.225076 5.926544 44 H 11.093510 6.855912 4.776514 5.183205 7.044352 45 H 4.584411 6.847298 5.922181 7.009677 6.633341 46 H 4.601479 5.550350 4.326434 5.843885 3.811678 47 H 2.671109 8.960859 7.679274 9.041023 8.128125 48 H 2.673002 8.033455 6.550722 8.194006 6.060764 36 37 38 39 40 36 H 0.000000 37 H 1.775167 0.000000 38 H 3.968035 4.812840 0.000000 39 H 3.090780 4.641419 2.413449 0.000000 40 H 5.004404 6.210154 6.009131 4.953679 0.000000 41 H 4.483337 6.254657 4.749601 2.504937 4.301250 42 H 6.199510 7.012975 4.499664 5.237215 4.204044 43 H 6.850905 5.680130 6.555646 8.257520 9.355004 44 H 7.085520 8.241580 3.658945 4.495529 6.697990 45 H 7.966203 6.713361 7.401848 9.220405 11.195438 46 H 5.504406 4.984549 4.192191 5.839729 9.393598 47 H 9.695186 8.521365 8.735825 10.632244 13.276058 48 H 7.813644 7.251067 6.270428 7.896660 11.817932 41 42 43 44 45 41 H 0.000000 42 H 6.003669 0.000000 43 H 10.426752 7.554476 0.000000 44 H 5.440989 4.163721 9.271403 0.000000 45 H 11.588567 9.307965 2.291530 10.231643 0.000000 46 H 8.329015 7.866939 4.771101 7.348599 4.296628 47 H 13.103843 11.201842 4.726087 11.404283 2.462556 48 H 10.348277 10.060930 6.330389 8.927492 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864667 0.0631279 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3651970501 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3108530778 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= 0.000000 -0.000003 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.77D-15 for 2238. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3617 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2238. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1461 484. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000181 -0.000000558 -0.000000457 2 9 0.000000243 -0.000000275 0.000000229 3 9 -0.000000517 0.000000880 0.000000797 4 8 0.000000037 0.000000435 0.000000087 5 7 -0.000000410 -0.000000205 0.000000696 6 7 -0.000000212 -0.000000179 -0.000000345 7 7 0.000000046 -0.000000211 0.000000556 8 7 -0.000000044 -0.000000535 0.000001215 9 7 -0.000000343 -0.000000186 -0.000001017 10 6 -0.000000168 0.000000252 0.000000389 11 6 0.000000149 -0.000000019 -0.000000369 12 6 0.000000671 -0.000000349 0.000000401 13 6 -0.000000271 0.000000264 0.000000467 14 6 -0.000000426 0.000000207 -0.000000584 15 6 0.000000190 -0.000000364 -0.000000717 16 6 0.000000254 0.000000138 0.000000543 17 6 -0.000000329 0.000000795 0.000000419 18 6 0.000000188 -0.000000524 -0.000000659 19 6 -0.000000310 0.000000315 0.000000399 20 6 -0.000000432 0.000000937 0.000000609 21 6 0.000000998 0.000000221 0.000001740 22 6 0.000000251 -0.000001019 -0.000000749 23 6 0.000000140 0.000000728 0.000000967 24 6 0.000000038 -0.000000354 -0.000000803 25 6 0.000000736 0.000000882 0.000002136 26 6 0.000000267 -0.000000854 -0.000001097 27 6 -0.000000174 0.000000150 -0.000000580 28 6 -0.000000057 -0.000000636 -0.000001113 29 6 -0.000000139 -0.000000030 -0.000000685 30 6 -0.000000112 -0.000000296 -0.000000911 31 6 0.000000040 -0.000000097 -0.000001154 32 1 -0.000000013 -0.000000143 -0.000000212 33 1 0.000000266 -0.000000312 0.000000469 34 1 0.000000200 -0.000000518 0.000000319 35 1 -0.000000397 0.000000476 -0.000000576 36 1 -0.000000384 0.000000476 -0.000000474 37 1 -0.000000323 0.000000174 -0.000000972 38 1 -0.000000062 0.000000497 0.000000617 39 1 -0.000000402 0.000000898 0.000000490 40 1 0.000000161 0.000000129 0.000000701 41 1 -0.000000513 0.000001262 0.000000768 42 1 0.000000437 -0.000000357 0.000001103 43 1 0.000000505 -0.000001106 -0.000000868 44 1 0.000000067 0.000000530 0.000001720 45 1 0.000000308 -0.000001095 -0.000001096 46 1 -0.000000194 0.000000151 -0.000000544 47 1 0.000000216 -0.000000904 -0.000001200 48 1 -0.000000357 0.000000329 -0.000000652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002136 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000474 RMS 0.000000094 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= 7.91D-11 DEPred=-2.11D-11 R=-3.76D+00 Trust test=-3.76D+00 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-2.03755343D-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= 2.19664395D-03 Quartic linear search produced a step of -0.92699. Iteration 1 RMS(Cart)= 0.00006107 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 -0.00000 -0.00000 0.00000 -0.00000 2.56084 R4 2.53439 0.00000 0.00000 0.00000 0.00000 2.53439 R5 2.65942 0.00000 0.00000 0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 0.00000 -0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 -0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 -0.00000 -0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 -0.00000 -0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 -0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 0.00000 0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 0.00000 0.00000 0.00000 2.49902 R14 2.55697 -0.00000 -0.00000 -0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 -0.00000 -0.00000 -0.00000 2.19797 R16 2.94195 -0.00000 -0.00000 0.00000 0.00000 2.94195 R17 2.92833 -0.00000 -0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 0.00000 -0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 -0.00000 -0.00000 0.00000 -0.00000 2.83886 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.06479 0.00000 0.00000 -0.00000 -0.00000 2.06479 R23 2.05781 -0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 -0.00000 -0.00000 0.00000 0.00000 2.63589 R25 2.63763 0.00000 0.00000 -0.00000 0.00000 2.63763 R26 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 R27 2.06595 -0.00000 -0.00000 0.00000 -0.00000 2.06595 R28 2.06574 0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R30 2.62991 0.00000 -0.00000 0.00000 0.00000 2.62991 R31 2.04929 -0.00000 -0.00000 0.00000 -0.00000 2.04929 R32 2.59496 -0.00000 -0.00000 -0.00000 -0.00000 2.59495 R33 2.77376 0.00000 -0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 -0.00000 -0.00000 -0.00000 -0.00000 2.62466 R35 2.04808 -0.00000 -0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 0.00000 0.00000 -0.00000 -0.00000 2.62288 R37 2.04954 0.00000 0.00000 -0.00000 -0.00000 2.04953 R38 2.04242 -0.00000 -0.00000 0.00000 0.00000 2.04242 R39 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 R40 2.65114 -0.00000 -0.00000 -0.00000 -0.00000 2.65114 R41 2.65149 0.00000 -0.00000 0.00000 -0.00000 2.65148 R42 2.04292 0.00000 0.00000 -0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 0.00000 -0.00000 0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 0.00000 0.00000 2.61995 R46 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 0.00000 -0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R49 2.64942 -0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 0.00000 0.00000 2.70095 A1 1.56047 -0.00000 -0.00000 -0.00000 -0.00000 1.56047 A2 1.86151 -0.00000 -0.00000 0.00000 0.00000 1.86151 A3 2.09059 -0.00000 0.00000 0.00000 0.00000 2.09060 A4 1.91176 0.00000 0.00000 -0.00000 0.00000 1.91176 A5 2.26832 0.00000 0.00000 0.00000 0.00000 2.26832 A6 1.95702 0.00000 -0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 -0.00000 -0.00000 0.00000 -0.00000 1.78985 A8 1.78952 0.00000 0.00000 -0.00000 0.00000 1.78952 A9 1.87889 0.00000 -0.00000 -0.00000 -0.00000 1.87889 A10 1.90030 -0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 0.00000 0.00000 -0.00000 0.00000 1.93689 A12 1.92264 -0.00000 -0.00000 0.00000 0.00000 1.92264 A13 1.90726 0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 -0.00000 -0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 0.00000 0.00000 -0.00000 -0.00000 1.93940 A16 1.94453 -0.00000 -0.00000 0.00000 -0.00000 1.94453 A17 1.85756 -0.00000 -0.00000 0.00000 0.00000 1.85756 A18 1.92505 0.00000 0.00000 -0.00000 0.00000 1.92505 A19 1.91038 -0.00000 0.00000 -0.00000 0.00000 1.91038 A20 1.88471 0.00000 0.00000 -0.00000 -0.00000 1.88470 A21 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0.00000 0.00112 D82 -3.14126 -0.00000 -0.00000 0.00000 -0.00000 -3.14126 D83 3.13550 -0.00000 -0.00000 0.00000 -0.00000 3.13550 D84 -0.00688 -0.00000 -0.00000 -0.00000 -0.00000 -0.00688 D85 0.00364 -0.00000 -0.00001 0.00002 0.00001 0.00365 D86 -3.12486 0.00000 0.00001 0.00001 0.00002 -3.12484 D87 3.12883 -0.00000 -0.00001 0.00001 -0.00000 3.12882 D88 0.00033 0.00000 0.00000 -0.00000 0.00000 0.00033 D89 -2.95869 0.00000 0.00006 0.00005 0.00011 -2.95858 D90 0.18571 0.00000 0.00006 0.00005 0.00011 0.18582 D91 0.19990 0.00000 0.00007 0.00005 0.00012 0.20003 D92 -2.93888 0.00000 0.00007 0.00006 0.00012 -2.93876 D93 -3.14129 -0.00000 0.00000 -0.00000 0.00000 -3.14129 D94 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D95 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D96 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D97 3.13924 0.00000 0.00000 -0.00000 0.00000 3.13924 D98 -0.00291 0.00000 0.00000 -0.00000 -0.00000 -0.00291 D99 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D100 3.13945 -0.00000 0.00000 -0.00000 -0.00000 3.13945 D101 -3.12983 0.00000 0.00000 0.00000 0.00001 -3.12983 D102 0.02595 0.00000 0.00001 0.00001 0.00001 0.02596 D103 0.00896 0.00000 0.00000 0.00000 0.00001 0.00896 D104 -3.11845 0.00000 0.00001 0.00001 0.00001 -3.11844 D105 3.13140 -0.00000 -0.00000 -0.00000 -0.00001 3.13140 D106 -0.00691 -0.00000 -0.00000 -0.00000 -0.00001 -0.00692 D107 -0.00746 -0.00000 -0.00000 -0.00000 -0.00001 -0.00746 D108 3.13741 -0.00000 -0.00000 -0.00000 -0.00001 3.13740 D109 -0.00434 -0.00000 -0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13922 0.00000 -0.00000 0.00000 0.00000 -3.13922 D111 3.12325 -0.00000 -0.00001 -0.00000 -0.00001 3.12324 D112 -0.01164 -0.00000 -0.00000 -0.00000 -0.00001 -0.01164 D113 0.00137 -0.00000 -0.00000 0.00000 0.00000 0.00137 D114 -3.13818 -0.00000 -0.00000 0.00000 0.00000 -3.13818 D115 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D116 0.00007 0.00000 0.00000 0.00000 0.00000 0.00008 D117 -0.00189 -0.00000 -0.00000 -0.00000 -0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 -0.00000 0.00000 -3.14053 D119 3.13305 -0.00000 -0.00000 -0.00000 -0.00001 3.13304 D120 -0.00560 -0.00000 -0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 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 0.000061 0.000004 NO Predicted change in Energy=-5.147630D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748937 -1.664393 2.622774 2 9 0 -3.555858 -0.969136 1.768338 3 9 0 -6.961810 -0.892991 -1.449293 4 8 0 -0.770955 0.251588 -1.224662 5 7 0 -2.109165 1.983785 0.749137 6 7 0 1.548945 -1.080082 0.259552 7 7 0 -1.832917 2.689714 -0.368502 8 7 0 -3.694801 3.487551 0.625645 9 7 0 8.590528 0.980005 -1.725806 10 6 0 -1.492862 -0.226086 -0.115074 11 6 0 -0.877928 -1.596630 0.293749 12 6 0 -1.355134 0.789132 1.047528 13 6 0 -2.971502 -0.419454 -0.464912 14 6 0 -0.803468 -2.546285 -0.903086 15 6 0 0.481908 -1.425984 0.908984 16 6 0 -3.932430 -0.776912 0.480845 17 6 0 -3.422346 -0.231632 -1.772448 18 6 0 2.645811 -0.977209 1.082637 19 6 0 -5.275404 -0.941801 0.182405 20 6 0 -4.759808 -0.387377 -2.124197 21 6 0 -3.227280 2.461623 1.316805 22 6 0 2.399121 -1.256195 2.404365 23 6 0 -5.667103 -0.739850 -1.134734 24 6 0 3.931034 -0.573825 0.499592 25 6 0 -2.812038 3.580257 -0.395624 26 6 0 5.129834 -0.655498 1.223744 27 6 0 3.964120 -0.089705 -0.816933 28 6 0 6.329471 -0.255697 0.656719 29 6 0 5.158982 0.311317 -1.394552 30 6 0 6.349580 0.232049 -0.658456 31 6 0 7.584879 0.644227 -1.247513 32 1 0 -1.542631 -2.019850 1.054493 33 1 0 -0.300457 1.052196 1.158494 34 1 0 -1.726047 0.385131 1.988279 35 1 0 -0.126066 -2.143101 -1.657130 36 1 0 -1.792348 -2.676710 -1.350641 37 1 0 -0.432891 -3.524758 -0.586502 38 1 0 -0.969628 1.204756 -1.298565 39 1 0 -2.689629 0.037787 -2.525141 40 1 0 -5.988801 -1.215304 0.951088 41 1 0 -5.101272 -0.239689 -3.142960 42 1 0 -3.649756 2.040226 2.217959 43 1 0 3.081135 -1.233087 3.242845 44 1 0 -2.880748 4.322624 -1.178489 45 1 0 5.131373 -1.047073 2.236258 46 1 0 3.035137 -0.032062 -1.374360 47 1 0 7.254510 -0.322916 1.220344 48 1 0 5.179371 0.688143 -2.412219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443502 0.000000 3 F 8.753994 4.686091 0.000000 4 O 4.558927 4.266602 6.299778 0.000000 5 N 4.998846 3.442591 6.054511 2.947404 0.000000 6 N 2.562469 5.324261 8.682632 3.059112 4.796742 7 N 5.879792 4.574035 6.348971 2.793785 1.350469 8 N 7.090688 4.602946 5.845329 4.737506 2.188791 9 N 9.348451 12.788388 15.667156 9.403143 11.027979 10 C 3.819712 2.890556 5.668712 1.407305 2.451575 11 C 2.841767 3.120812 6.367646 2.394352 3.813488 12 C 3.595594 2.907620 6.363841 2.406879 1.443882 13 C 4.992529 2.372979 4.137125 2.422792 2.827206 14 C 3.952137 4.147235 6.399758 2.816480 4.995620 15 C 1.750776 4.153402 7.826524 2.989374 4.285526 16 C 5.224048 1.355136 3.593891 3.736507 3.319295 17 C 6.226586 3.619240 3.615195 2.750171 3.604290 18 C 2.538183 6.239467 9.936003 4.302076 5.611461 19 C 6.539895 2.339395 2.347080 4.867656 4.348023 20 C 7.383142 4.115795 2.357955 4.138646 4.572130 21 C 5.877063 3.475910 5.731619 4.168555 1.341924 22 C 1.713894 5.995724 10.129641 5.049022 5.793262 23 C 7.492611 3.596909 1.341144 4.996328 4.860667 24 C 3.977811 7.603917 11.070415 5.075733 6.564118 25 C 7.021227 5.092443 6.191993 3.991662 2.086440 26 C 4.708228 8.708398 12.385854 6.452658 7.719725 27 C 4.964738 8.000443 10.973655 4.764836 6.605810 28 C 6.082118 9.973185 13.472178 7.362946 8.731231 29 C 6.284173 9.359053 12.180598 5.932671 7.760059 30 C 6.762408 10.268879 13.382236 7.143038 8.752158 31 C 8.187732 11.653940 14.629078 8.365085 9.987768 32 H 2.799489 2.380475 6.075052 3.308997 4.055033 33 H 3.259631 3.880119 7.413362 2.557689 2.075297 34 H 3.275466 2.287055 6.392473 3.354553 2.058627 35 H 4.394584 4.987535 6.952221 2.517429 5.172426 36 H 4.823996 3.969106 5.469436 3.103875 5.121489 37 H 3.893216 4.672195 7.092066 3.844779 5.910827 38 H 5.153871 4.562925 6.350552 0.976455 2.469517 39 H 6.420450 4.494241 4.502813 2.327717 3.852887 40 H 6.956531 2.578315 2.610069 5.840511 5.032547 41 H 8.336571 5.200119 2.599406 4.761603 5.389338 42 H 5.765117 3.044213 5.746495 4.830979 2.129330 43 H 2.451461 6.803934 11.090202 6.082884 6.595912 44 H 7.966717 6.094446 6.628050 4.585487 3.127499 45 H 4.442547 8.700173 12.643263 6.964335 7.988931 46 H 4.885519 7.361784 10.034230 3.819581 5.919182 47 H 6.788877 10.843521 14.476039 8.409292 9.655118 48 H 7.107343 9.824859 12.281510 6.083359 8.049572 6 7 8 9 10 6 N 0.000000 7 N 5.103215 0.000000 8 N 6.963775 2.256432 0.000000 9 N 7.600624 10.649581 12.757210 0.000000 10 C 3.181547 2.946482 4.380445 10.282211 0.000000 11 C 2.481472 4.441095 5.821840 10.018448 1.556814 12 C 3.542392 2.417775 3.596317 10.326858 1.549607 13 C 4.625550 3.312491 4.120335 11.714472 1.531715 14 C 3.005882 5.362950 6.863236 10.067708 2.545496 15 C 1.296140 4.891764 6.455076 8.858929 2.527482 16 C 5.494210 4.140875 4.273532 12.836686 2.570995 17 C 5.437152 3.609932 4.433667 12.073912 2.543585 18 C 1.375197 5.967506 7.768287 6.859861 4.373478 19 C 6.826186 5.034096 4.723762 14.127939 3.861135 20 C 6.779562 4.595395 4.869388 13.426091 3.838688 21 C 6.039353 2.199213 1.322424 12.292813 3.504607 22 C 2.313879 6.416318 7.924825 7.771256 4.749340 23 C 7.357386 5.200962 4.985963 14.373145 4.327579 24 C 2.447093 6.680375 8.640835 5.392370 5.469679 25 C 6.416088 1.323813 1.353091 11.770692 4.038215 26 C 3.732653 7.887052 9.767126 4.832299 6.770297 27 C 2.823604 6.444525 8.575364 4.834664 5.503623 28 C 4.867318 8.737912 10.700416 3.509382 7.860372 29 C 4.207662 7.456286 9.620766 3.511748 6.795065 30 C 5.060684 8.548535 10.636578 2.592396 7.874583 31 C 6.455772 9.677373 11.782376 1.163116 9.189410 32 H 3.327602 4.928405 5.928509 10.927493 2.141951 33 H 2.962261 2.713231 4.211467 9.347406 2.162825 34 H 3.982577 3.298021 3.918899 10.980893 2.202738 35 H 2.758503 5.284885 7.046359 9.259455 2.814430 36 H 4.038091 5.455708 6.747085 11.014373 2.760774 37 H 3.258823 6.373952 7.828272 10.149531 3.496716 38 H 3.740511 1.953301 4.042314 9.572336 1.929181 39 H 5.193232 3.523885 4.778984 11.347628 2.703757 40 H 7.570609 5.853363 5.242632 14.984724 4.725327 41 H 7.517229 5.192414 5.483873 13.818877 4.710510 42 H 6.371669 3.226844 2.152265 12.903561 3.902743 43 H 3.357239 7.251076 8.662994 7.742007 5.762909 44 H 7.132977 2.102480 2.148238 11.960887 4.873176 45 H 4.091729 8.321639 10.052772 5.636732 7.076954 46 H 2.444745 5.667253 7.853646 5.657752 4.703852 47 H 5.835229 9.704725 11.608649 3.487455 8.849251 48 H 4.842001 7.573325 9.788577 3.491752 7.115574 11 12 13 14 15 11 C 0.000000 12 C 2.547109 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529642 3.903106 3.068514 0.000000 15 C 1.502261 2.881086 3.850549 2.488145 0.000000 16 C 3.168110 3.068562 1.394853 3.851798 4.482295 17 C 3.550556 3.642470 1.395775 3.601656 4.884644 18 C 3.663709 4.373643 5.853222 4.278157 2.216762 19 C 4.447358 4.371851 2.449456 4.873487 5.823143 20 C 4.730513 4.799565 2.439733 4.669542 6.144468 21 C 4.799533 2.524811 3.397138 5.990153 5.388681 22 C 3.912754 4.485398 6.146257 4.781228 2.437355 23 C 5.070585 5.068839 2.795994 5.193439 6.515972 24 C 4.920836 5.486480 6.971306 5.317294 3.576346 25 C 5.569216 3.463472 4.003488 6.467333 6.133069 26 C 6.151733 6.646263 8.278823 6.580467 4.721857 27 C 5.191326 5.704651 6.952374 5.363963 4.109773 28 C 7.340058 7.765150 9.369790 7.652360 5.968853 29 C 6.552474 6.973219 8.216022 6.630101 5.495409 30 C 7.515826 7.910964 9.345827 7.677570 6.295675 31 C 8.889097 9.231037 10.638658 8.981223 7.706391 32 H 1.095297 2.815241 2.628980 2.157687 2.114854 33 H 2.845616 1.092639 3.454805 4.177583 2.610694 34 H 2.741918 1.088946 2.866472 4.219520 3.052881 35 H 2.160986 4.174180 3.533957 1.090877 2.732916 36 H 2.169506 4.237267 2.696317 1.093251 3.441287 37 H 2.165775 4.704279 4.012760 1.093144 2.734628 38 H 3.223606 2.413610 2.709342 3.775490 3.728408 39 H 3.728233 3.887076 2.129099 3.586934 4.898417 40 H 5.167061 5.049547 3.426737 5.665435 6.474274 41 H 5.611496 5.714212 3.426394 5.367359 6.999817 42 H 4.961082 2.863640 3.702412 6.235252 5.549655 43 H 4.950102 5.346894 7.144500 5.831241 3.498585 44 H 6.419995 4.446146 4.796324 7.181424 6.979362 45 H 6.339326 6.845400 8.564275 6.879350 4.850026 46 H 4.532388 5.080786 6.087436 4.612842 3.698062 47 H 8.283567 8.682885 10.364397 8.624577 6.868904 48 H 7.016647 7.394580 8.453136 6.966590 6.129118 16 17 18 19 20 16 C 0.000000 17 C 2.373783 0.000000 18 C 6.608746 6.747586 0.000000 19 C 1.385581 2.785609 7.972285 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418212 4.103067 6.809817 4.130977 4.722917 22 C 6.634619 7.237746 1.373191 7.995892 8.515456 23 C 2.370772 2.388284 8.606835 1.388908 1.387969 24 C 7.866108 7.703990 1.467808 9.219248 9.080186 25 C 4.583492 4.098612 7.262498 5.181824 4.745935 26 C 9.093473 9.071747 2.508740 10.461134 10.444406 27 C 8.031935 7.449364 2.476685 9.332393 8.826351 28 C 10.276634 10.049844 3.777742 11.634812 11.433414 29 C 9.346396 8.606787 3.756700 10.627018 9.970104 30 C 10.394024 9.846142 4.267507 11.714317 11.222772 31 C 11.732658 11.054487 5.696758 13.036373 12.418699 32 H 2.754107 3.837010 4.316357 3.982000 4.808250 33 H 4.122629 4.470439 3.578370 5.447832 5.721385 34 H 2.913903 4.171438 4.667901 4.197603 5.168456 35 H 4.574474 3.812148 4.068038 5.598455 4.977177 36 H 3.397576 2.968707 5.339138 4.182323 3.826913 37 H 4.575660 4.603041 4.330640 5.541915 5.561464 38 H 3.983905 2.881597 4.847938 5.033953 4.193092 39 H 3.353242 1.084438 6.520215 3.869965 2.151084 40 H 2.154525 3.869361 8.638896 1.083796 3.413688 41 H 3.845355 2.167294 8.855332 3.403135 1.084567 42 H 3.321707 4.597434 7.073050 3.959634 5.097038 43 H 7.551611 8.273532 2.218441 8.904094 9.539432 44 H 5.464859 4.624647 7.983970 5.941429 5.158424 45 H 9.236178 9.481601 2.741120 10.608035 10.829785 46 H 7.248694 6.472819 2.661149 8.503895 7.838985 47 H 11.220543 11.088750 4.656948 12.588053 12.471325 48 H 9.671666 8.674378 4.626699 10.894545 10.001350 21 22 23 24 25 21 C 0.000000 22 C 6.830911 0.000000 23 C 4.712983 8.823593 0.000000 24 C 7.818136 2.537823 9.737701 0.000000 25 C 2.087147 7.641164 5.230775 7.970372 0.000000 26 C 8.920003 3.035044 11.051849 1.402920 9.145343 27 C 7.923279 3.766521 9.658372 1.403105 7.717671 28 C 9.957461 4.416211 12.139254 2.424540 9.969411 29 C 9.072193 4.950323 10.880100 2.424688 8.673004 30 C 10.029403 5.215542 12.065326 2.799977 9.757809 31 C 11.259727 6.621171 13.324542 4.229256 10.837060 32 H 4.794836 4.235886 4.841734 5.688578 5.922452 33 H 3.252360 3.764118 6.105015 4.580787 3.887727 34 H 2.648848 4.459158 5.152739 5.927761 4.131731 35 H 6.298041 4.864043 5.739783 4.855321 6.446912 36 H 5.964627 5.803993 4.337254 6.372016 6.411042 37 H 6.875170 4.702335 5.954263 5.378797 7.495200 38 H 3.676530 5.578212 5.086709 5.514818 3.138914 39 H 4.574342 7.202069 3.376877 7.304537 4.135084 40 H 4.612975 8.512985 2.163377 9.950803 5.907864 41 H 5.540617 9.384135 2.145529 9.744865 5.232632 42 H 1.080805 6.891303 4.799903 8.200880 3.147107 43 H 7.560200 1.081076 9.794802 2.946590 8.434230 44 H 3.132076 8.475676 5.778783 8.555206 1.081067 45 H 9.111719 2.745395 11.316583 2.163512 9.562257 46 H 7.258010 4.022658 8.734264 2.146587 6.942350 47 H 10.845778 5.084065 13.141092 3.409975 10.917028 48 H 9.366037 5.891496 11.014406 3.410213 8.734621 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812627 6.127969 8.077156 7.506249 8.384047 33 H 5.692849 4.836618 6.776305 6.072267 6.942402 34 H 6.976426 6.361815 8.189938 7.671546 8.499670 35 H 6.175506 4.653169 7.112675 5.833082 6.969410 36 H 7.656980 6.333590 8.709462 7.566454 8.673580 37 H 6.515639 5.584478 7.613271 6.829163 7.753753 38 H 6.857552 5.123424 7.696292 6.194135 7.411256 39 H 8.699355 6.870707 9.568413 7.934340 9.231986 40 H 11.136057 10.171210 12.359099 11.493723 12.526816 41 H 11.131780 9.360248 12.045734 10.422733 11.726778 42 H 9.237780 8.468665 10.358267 9.676427 10.560776 43 H 2.933862 4.309151 4.265563 5.311128 5.296179 44 H 9.732514 8.151784 10.447829 8.987465 10.109510 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254322 3.315309 0.000000 34 H 9.860569 2.586413 1.779276 0.000000 35 H 8.209486 3.061821 4.262403 4.716027 0.000000 36 H 9.948449 2.505692 4.735635 4.530745 1.776280 37 H 9.061016 2.487798 4.900108 4.856850 1.774644 38 H 8.573004 4.032779 2.551119 3.470922 3.471069 39 H 10.371385 4.285237 4.506255 4.628185 3.475856 40 H 13.875752 4.519559 6.127139 4.669928 6.483462 41 H 12.857390 5.783728 6.574139 6.173505 5.530221 42 H 11.839566 4.719942 3.649174 2.548087 6.703204 43 H 6.631088 5.175625 4.582816 5.225090 5.926552 44 H 11.093454 6.855928 4.776515 5.183204 7.044358 45 H 4.584413 6.847276 5.922270 7.009772 6.633280 46 H 4.601479 5.550368 4.326332 5.843823 3.811778 47 H 2.671109 8.960847 7.679341 9.041098 8.128089 48 H 2.673002 8.033470 6.550653 8.193961 6.060839 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968043 4.812840 0.000000 39 H 3.090803 4.641435 2.413443 0.000000 40 H 5.004387 6.210145 6.009137 4.953679 0.000000 41 H 4.483354 6.254673 4.749600 2.504938 4.301251 42 H 6.199545 7.013008 4.499671 5.237232 4.204113 43 H 6.850912 5.680144 6.555621 8.257512 9.355010 44 H 7.085544 8.241593 3.658947 4.495534 6.698039 45 H 7.966145 6.713265 7.401887 9.220408 11.195456 46 H 5.504483 4.984663 4.192089 5.839703 9.393574 47 H 9.695150 8.521304 8.735853 10.632247 13.276074 48 H 7.813709 7.251156 6.270352 7.896638 11.817911 41 42 43 44 45 41 H 0.000000 42 H 6.003696 0.000000 43 H 10.426751 7.554460 0.000000 44 H 5.441009 4.163721 9.271363 0.000000 45 H 11.588567 9.308060 2.291570 10.231726 0.000000 46 H 8.328998 7.866824 4.771075 7.348425 4.296628 47 H 13.103843 11.201906 4.726096 11.404337 2.462559 48 H 10.348260 10.060823 6.330361 8.927321 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864651 0.0631281 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3641074572 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3097636249 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= 0.000001 0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000001 0.000002 -0.000002 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.00D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3617 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 3350 2945. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000057 0.000000357 -0.000000453 2 9 0.000000316 -0.000000261 0.000000207 3 9 -0.000000162 0.000000916 0.000000929 4 8 0.000000078 0.000000477 0.000000328 5 7 0.000000486 0.000000084 0.000001034 6 7 -0.000000073 0.000000561 -0.000000606 7 7 -0.000000293 -0.000000213 0.000000550 8 7 -0.000000286 -0.000000692 0.000001270 9 7 -0.000000054 -0.000000078 -0.000001161 10 6 0.000000034 0.000000140 -0.000000054 11 6 -0.000000138 -0.000000083 -0.000000237 12 6 0.000000153 -0.000000355 0.000000552 13 6 -0.000000236 0.000000283 0.000000603 14 6 -0.000000303 0.000000289 -0.000000704 15 6 0.000000150 -0.000001380 -0.000000515 16 6 -0.000000059 0.000000161 0.000000390 17 6 -0.000000354 0.000000720 0.000000479 18 6 0.000000067 -0.000000167 -0.000000641 19 6 0.000000185 0.000000305 0.000000729 20 6 -0.000000259 0.000000968 0.000000682 21 6 0.000000386 0.000000088 0.000001578 22 6 0.000000526 -0.000001770 -0.000000878 23 6 -0.000000508 0.000000668 0.000000616 24 6 0.000000057 -0.000000297 -0.000000744 25 6 0.000001062 0.000001035 0.000002008 26 6 0.000000012 -0.000000781 -0.000000954 27 6 -0.000000079 -0.000000112 -0.000000620 28 6 0.000000221 -0.000000586 -0.000001071 29 6 -0.000000199 0.000000001 -0.000000804 30 6 -0.000000051 -0.000000239 -0.000001003 31 6 -0.000000357 -0.000000290 -0.000000902 32 1 -0.000000022 -0.000000105 -0.000000322 33 1 0.000000344 -0.000000391 0.000000340 34 1 0.000000436 -0.000000473 0.000000444 35 1 -0.000000435 0.000000450 -0.000000573 36 1 -0.000000389 0.000000493 -0.000000484 37 1 -0.000000338 0.000000192 -0.000000884 38 1 -0.000000118 0.000000390 0.000000586 39 1 -0.000000455 0.000000882 0.000000450 40 1 0.000000028 0.000000146 0.000000586 41 1 -0.000000525 0.000001254 0.000000765 42 1 0.000000604 -0.000000390 0.000001169 43 1 0.000000427 -0.000001307 -0.000000865 44 1 0.000000126 0.000000531 0.000001653 45 1 0.000000290 -0.000000997 -0.000001157 46 1 -0.000000230 0.000000156 -0.000000457 47 1 0.000000186 -0.000000866 -0.000001271 48 1 -0.000000309 0.000000286 -0.000000587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002008 RMS 0.000000636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000614 RMS 0.000000126 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 268 DE= -3.18D-11 DEPred=-5.15D-11 R= 6.18D-01 Trust test= 6.18D-01 RLast= 2.63D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-4.48266229D-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: 0.65291 0.34709 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 -0.00000 0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 -0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 0.00000 2.56084 R4 2.53439 -0.00000 -0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 -0.00000 0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 -0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 -0.00000 -0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 -0.00000 -0.00000 -0.00000 -0.00000 2.50164 R13 2.49902 -0.00000 -0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 -0.00000 -0.00000 -0.00000 -0.00000 2.94195 R17 2.92833 -0.00000 0.00000 -0.00000 -0.00000 2.92833 R18 2.89452 0.00000 -0.00000 0.00000 0.00000 2.89452 R19 2.89061 0.00000 0.00000 0.00000 0.00000 2.89061 R20 2.83886 -0.00000 0.00000 -0.00000 -0.00000 2.83886 R21 2.06981 -0.00000 -0.00000 0.00000 -0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 0.00000 -0.00000 0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 -0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 0.00000 -0.00000 0.00000 0.00000 2.63763 R26 2.06146 -0.00000 -0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 0.00000 0.00000 0.00000 0.00000 2.06595 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 -0.00000 -0.00000 0.00000 -0.00000 2.61837 R30 2.62991 -0.00000 -0.00000 -0.00000 -0.00000 2.62991 R31 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R32 2.59495 0.00000 0.00000 -0.00000 0.00000 2.59496 R33 2.77375 -0.00000 0.00000 -0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 -0.00000 0.00000 2.62466 R35 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04953 0.00000 0.00000 -0.00000 0.00000 2.04953 R38 2.04242 -0.00000 -0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 -0.00000 -0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 -0.00000 0.00000 2.65114 R41 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 -0.00000 0.00000 0.00000 2.61881 R44 2.05148 -0.00000 -0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 0.00000 -0.00000 -0.00000 -0.00000 2.61995 R46 2.05021 -0.00000 -0.00000 0.00000 -0.00000 2.05021 R47 2.65100 -0.00000 0.00000 -0.00000 0.00000 2.65100 R48 2.05093 -0.00000 -0.00000 0.00000 -0.00000 2.05093 R49 2.64942 -0.00000 -0.00000 -0.00000 -0.00000 2.64942 R50 2.05108 -0.00000 -0.00000 -0.00000 -0.00000 2.05108 R51 2.70095 -0.00000 -0.00000 -0.00000 -0.00000 2.70095 A1 1.56047 0.00000 0.00000 -0.00000 0.00000 1.56047 A2 1.86151 -0.00000 -0.00000 -0.00000 -0.00000 1.86151 A3 2.09060 0.00000 -0.00000 -0.00000 -0.00000 2.09059 A4 1.91176 0.00000 -0.00000 0.00000 0.00000 1.91176 A5 2.26832 -0.00000 -0.00000 -0.00000 -0.00000 2.26832 A6 1.95702 -0.00000 0.00000 -0.00000 0.00000 1.95702 A7 1.78985 -0.00000 0.00000 -0.00000 -0.00000 1.78985 A8 1.78952 0.00000 -0.00000 0.00000 0.00000 1.78952 A9 1.87889 0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 -0.00000 -0.00000 -0.00000 -0.00000 1.90030 A11 1.93689 0.00000 -0.00000 0.00000 0.00000 1.93689 A12 1.92264 -0.00000 -0.00000 -0.00000 -0.00000 1.92264 A13 1.90726 0.00000 -0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 0.00000 0.00000 -0.00000 0.00000 1.91757 A15 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A16 1.94453 -0.00000 0.00000 -0.00000 -0.00000 1.94453 A17 1.85756 -0.00000 -0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 0.00000 -0.00000 0.00000 0.00000 1.92505 A19 1.91038 -0.00000 -0.00000 0.00000 0.00000 1.91038 A20 1.88470 0.00000 0.00000 0.00000 0.00000 1.88471 A21 1.91835 -0.00000 -0.00000 -0.00000 -0.00000 1.91835 A22 1.90272 0.00000 -0.00000 0.00000 0.00000 1.90272 A23 1.88349 0.00000 0.00000 0.00000 0.00000 1.88349 A24 1.89623 -0.00000 -0.00000 -0.00000 -0.00000 1.89623 A25 1.95500 0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90749 -0.00000 -0.00000 0.00000 -0.00000 1.90749 A27 2.14424 -0.00000 0.00000 -0.00000 -0.00000 2.14424 A28 2.10457 0.00000 0.00000 0.00000 0.00000 2.10457 A29 2.03435 -0.00000 -0.00000 -0.00000 -0.00000 2.03435 A30 1.91942 0.00000 0.00000 0.00000 0.00000 1.91942 A31 1.92874 0.00000 -0.00000 0.00000 0.00000 1.92874 A32 1.92369 -0.00000 -0.00000 -0.00000 -0.00000 1.92369 A33 1.89949 -0.00000 -0.00000 -0.00000 -0.00000 1.89949 A34 1.89705 0.00000 0.00000 -0.00000 0.00000 1.89705 A35 1.89485 0.00000 0.00000 -0.00000 -0.00000 1.89485 A36 1.98367 0.00000 -0.00000 0.00000 0.00000 1.98367 A37 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A38 2.17768 0.00000 -0.00000 0.00000 -0.00000 2.17768 A39 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A40 2.04553 0.00000 0.00000 0.00000 0.00000 2.04553 A41 2.15577 0.00000 0.00000 0.00000 0.00000 2.15578 A42 2.13191 -0.00000 0.00000 -0.00000 -0.00000 2.13191 A43 2.05488 0.00000 0.00000 0.00000 0.00000 2.05488 A44 2.09637 -0.00000 -0.00000 -0.00000 -0.00000 2.09637 A45 2.00160 0.00000 -0.00000 0.00000 -0.00000 2.00160 A46 2.07282 0.00000 -0.00000 0.00000 -0.00000 2.07282 A47 2.20865 -0.00000 0.00000 0.00000 0.00000 2.20865 A48 2.04913 0.00000 0.00000 -0.00000 0.00000 2.04913 A49 2.11211 0.00000 0.00000 0.00000 0.00000 2.11211 A50 2.12194 -0.00000 -0.00000 -0.00000 -0.00000 2.12194 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.12322 -0.00000 -0.00000 -0.00000 -0.00000 2.12322 A53 2.09256 -0.00000 -0.00000 -0.00000 -0.00000 2.09256 A54 1.92807 -0.00000 0.00000 -0.00000 -0.00000 1.92807 A55 2.14073 -0.00000 -0.00000 -0.00000 -0.00000 2.14073 A56 2.21437 0.00000 0.00000 0.00000 0.00000 2.21437 A57 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A58 2.11025 -0.00000 -0.00000 -0.00000 -0.00000 2.11025 A59 2.25087 0.00000 0.00000 -0.00000 0.00000 2.25088 A60 2.06926 0.00000 -0.00000 0.00000 0.00000 2.06926 A61 2.08615 0.00000 0.00000 0.00000 0.00000 2.08615 A62 2.12777 -0.00000 -0.00000 -0.00000 -0.00000 2.12777 A63 2.12607 -0.00000 0.00000 -0.00000 0.00000 2.12607 A64 2.08080 -0.00000 -0.00000 0.00000 -0.00000 2.08080 A65 2.07631 0.00000 -0.00000 0.00000 -0.00000 2.07631 A66 2.00532 -0.00000 0.00000 0.00000 0.00000 2.00532 A67 2.12209 -0.00000 -0.00000 0.00000 -0.00000 2.12209 A68 2.15574 0.00000 0.00000 -0.00000 0.00000 2.15574 A69 2.10797 -0.00000 0.00000 -0.00000 0.00000 2.10797 A70 2.09860 -0.00000 0.00000 -0.00000 0.00000 2.09860 A71 2.07653 0.00000 -0.00000 0.00000 -0.00000 2.07653 A72 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A73 2.07171 -0.00000 -0.00000 -0.00000 -0.00000 2.07171 A74 2.10427 0.00000 0.00000 -0.00000 0.00000 2.10427 A75 2.09013 -0.00000 0.00000 -0.00000 0.00000 2.09013 A76 2.10304 0.00000 0.00000 0.00000 0.00000 2.10304 A77 2.08999 -0.00000 -0.00000 0.00000 -0.00000 2.08999 A78 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A79 2.10278 0.00000 0.00000 0.00000 0.00000 2.10278 A80 2.08972 -0.00000 -0.00000 -0.00000 -0.00000 2.08972 A81 2.09405 0.00000 -0.00000 0.00000 -0.00000 2.09405 A82 2.09328 -0.00000 -0.00000 -0.00000 -0.00000 2.09328 A83 2.09586 0.00000 0.00000 0.00000 0.00000 2.09586 A84 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 A85 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D1 0.00527 -0.00000 -0.00000 -0.00002 -0.00003 0.00524 D2 -3.12107 -0.00000 -0.00000 -0.00001 -0.00001 -3.12107 D3 -0.00479 0.00000 0.00000 0.00002 0.00003 -0.00476 D4 3.12493 0.00000 0.00001 0.00001 0.00001 3.12495 D5 -2.84355 0.00000 -0.00000 0.00000 0.00000 -2.84355 D6 -0.75946 -0.00000 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-3.13818 D115 3.13963 0.00000 -0.00000 0.00000 -0.00000 3.13963 D116 0.00008 0.00000 -0.00000 0.00000 -0.00000 0.00008 D117 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 -0.00000 0.00000 0.00000 -3.14053 D119 3.13304 -0.00000 0.00000 -0.00000 0.00000 3.13304 D120 -0.00560 0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00336 0.00000 -0.00000 0.00000 -0.00000 0.00336 D122 -3.14118 -0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 -0.00000 0.00000 -0.00000 -3.14025 D124 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.805890D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748929 -1.664370 2.622772 2 9 0 -3.555851 -0.969138 1.768333 3 9 0 -6.961811 -0.892988 -1.449288 4 8 0 -0.770952 0.251599 -1.224662 5 7 0 -2.109166 1.983782 0.749147 6 7 0 1.548944 -1.080069 0.259550 7 7 0 -1.832923 2.689718 -0.368489 8 7 0 -3.694822 3.487527 0.625653 9 7 0 8.590537 0.979977 -1.725810 10 6 0 -1.492861 -0.226081 -0.115078 11 6 0 -0.877927 -1.596625 0.293741 12 6 0 -1.355131 0.789130 1.047530 13 6 0 -2.971501 -0.419448 -0.464915 14 6 0 -0.803465 -2.546278 -0.903097 15 6 0 0.481907 -1.425980 0.908978 16 6 0 -3.932426 -0.776911 0.480842 17 6 0 -3.422348 -0.231622 -1.772449 18 6 0 2.645810 -0.977201 1.082636 19 6 0 -5.275401 -0.941801 0.182405 20 6 0 -4.759811 -0.387368 -2.124196 21 6 0 -3.227290 2.461605 1.316814 22 6 0 2.399119 -1.256198 2.404362 23 6 0 -5.667103 -0.739846 -1.134732 24 6 0 3.931035 -0.573820 0.499593 25 6 0 -2.812049 3.580256 -0.395605 26 6 0 5.129828 -0.655463 1.223758 27 6 0 3.964129 -0.089737 -0.816946 28 6 0 6.329468 -0.255669 0.656731 29 6 0 5.158993 0.311277 -1.394566 30 6 0 6.349585 0.232038 -0.658458 31 6 0 7.584886 0.644207 -1.247516 32 1 0 -1.542631 -2.019847 1.054483 33 1 0 -0.300453 1.052196 1.158492 34 1 0 -1.726037 0.385124 1.988281 35 1 0 -0.126061 -2.143093 -1.657139 36 1 0 -1.792343 -2.676703 -1.350654 37 1 0 -0.432888 -3.524752 -0.586514 38 1 0 -0.969625 1.204768 -1.298559 39 1 0 -2.689634 0.037800 -2.525143 40 1 0 -5.988796 -1.215307 0.951089 41 1 0 -5.101277 -0.239677 -3.142957 42 1 0 -3.649765 2.040197 2.217962 43 1 0 3.081133 -1.233102 3.242842 44 1 0 -2.880764 4.322626 -1.178467 45 1 0 5.131362 -1.047006 2.236284 46 1 0 3.035150 -0.032116 -1.374382 47 1 0 7.254502 -0.322864 1.220367 48 1 0 5.179388 0.688073 -2.412244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443483 0.000000 3 F 8.753982 4.686091 0.000000 4 O 4.558916 4.266601 6.299783 0.000000 5 N 4.998818 3.442582 6.054509 2.947405 0.000000 6 N 2.562469 5.324253 8.682631 3.059108 4.796734 7 N 5.879769 4.574027 6.348968 2.793786 1.350469 8 N 7.090659 4.602923 5.845298 4.737501 2.188791 9 N 9.348452 12.788386 15.667163 9.403146 11.027996 10 C 3.819701 2.890553 5.668712 1.407305 2.451573 11 C 2.841766 3.120807 6.367644 2.394353 3.813484 12 C 3.595569 2.907616 6.363842 2.406878 1.443882 13 C 4.992518 2.372978 4.137125 2.422795 2.827204 14 C 3.952144 4.147233 6.399759 2.816484 4.995619 15 C 1.750776 4.153394 7.826522 2.989372 4.285520 16 C 5.224034 1.355136 3.593890 3.736508 3.319290 17 C 6.226579 3.619240 3.615195 2.750177 3.604291 18 C 2.538183 6.239458 9.936001 4.302073 5.611455 19 C 6.539881 2.339395 2.347080 4.867659 4.348019 20 C 7.383133 4.115794 2.357955 4.138652 4.572130 21 C 5.877032 3.475891 5.731602 4.168551 1.341924 22 C 1.713894 5.995715 10.129637 5.049021 5.793258 23 C 7.492599 3.596909 1.341143 4.996333 4.860665 24 C 3.977812 7.603909 11.070415 5.075732 6.564117 25 C 7.021201 5.092432 6.191986 3.991662 2.086440 26 C 4.708228 8.708385 12.385852 6.452653 7.719709 27 C 4.964739 8.000444 10.973660 4.764843 6.605834 28 C 6.082119 9.973175 13.472178 7.362943 8.731221 29 C 6.284174 9.359054 12.180605 5.932679 7.760085 30 C 6.762409 10.268876 13.382240 7.143040 8.752167 31 C 8.187733 11.653937 14.629083 8.365088 9.987781 32 H 2.799490 2.380467 6.075046 3.308996 4.055026 33 H 3.259608 3.880117 7.413362 2.557683 2.075297 34 H 3.275432 2.287055 6.392478 3.354551 2.058628 35 H 4.394589 4.987533 6.952226 2.517434 5.172428 36 H 4.824001 3.969108 5.469439 3.103879 5.121490 37 H 3.893229 4.672191 7.092066 3.844782 5.910825 38 H 5.153854 4.562923 6.350558 0.976454 2.469518 39 H 6.420446 4.494241 4.502813 2.327725 3.852890 40 H 6.956516 2.578316 2.610068 5.840514 5.032542 41 H 8.336564 5.200119 2.599406 4.761610 5.389339 42 H 5.765083 3.044188 5.746473 4.830973 2.129330 43 H 2.451460 6.803925 11.090197 6.082884 6.595912 44 H 7.966693 6.094435 6.628040 4.585488 3.127499 45 H 4.442548 8.700156 12.643259 6.964326 7.988899 46 H 4.885519 7.361791 10.034238 3.819597 5.919223 47 H 6.788878 10.843508 14.476037 8.409286 9.655100 48 H 7.107344 9.824865 12.281521 6.083372 8.049614 6 7 8 9 10 6 N 0.000000 7 N 5.103210 0.000000 8 N 6.963767 2.256432 0.000000 9 N 7.600623 10.649603 12.757242 0.000000 10 C 3.181543 2.946480 4.380434 10.282215 0.000000 11 C 2.481472 4.441093 5.821827 10.018447 1.556813 12 C 3.542382 2.417774 3.596315 10.326865 1.549606 13 C 4.625548 3.312487 4.120314 11.714477 1.531716 14 C 3.005885 5.362952 6.863223 10.067701 2.545497 15 C 1.296140 4.891762 6.455067 8.858929 2.527480 16 C 5.494206 4.140869 4.273506 12.836689 2.570995 17 C 5.437152 3.609932 4.433645 12.073920 2.543586 18 C 1.375198 5.967504 7.768284 6.859861 4.373476 19 C 6.826182 5.034091 4.723732 14.127942 3.861135 20 C 6.779563 4.595394 4.869362 13.426099 3.838689 21 C 6.039343 2.199214 1.322424 12.292836 3.504599 22 C 2.313879 6.416318 7.924825 7.771258 4.749339 23 C 7.357385 5.200959 4.985934 14.373151 4.327580 24 C 2.447093 6.680379 8.640840 5.392371 5.469679 25 C 6.416083 1.323813 1.353091 11.770720 4.038212 26 C 3.732656 7.887039 9.767116 4.832299 6.770292 27 C 2.823600 6.444555 8.575397 4.834664 5.503630 28 C 4.867319 8.737906 10.700415 3.509381 7.860368 29 C 4.207659 7.456320 9.620805 3.511748 6.795072 30 C 5.060684 8.548550 10.636600 2.592396 7.874585 31 C 6.455771 9.677393 11.782404 1.163117 9.189413 32 H 3.327603 4.928400 5.928490 10.927492 2.141949 33 H 2.962249 2.713229 4.211472 9.347413 2.162824 34 H 3.982562 3.298021 3.918900 10.980893 2.202739 35 H 2.758506 5.284890 7.046352 9.259447 2.814432 36 H 4.038093 5.455710 6.747069 11.014366 2.760776 37 H 3.258828 6.373953 7.828258 10.149521 3.496716 38 H 3.740504 1.953302 4.042311 9.572344 1.929180 39 H 5.193235 3.523887 4.778968 11.347638 2.703760 40 H 7.570604 5.853357 5.242602 14.984726 4.725327 41 H 7.517231 5.192415 5.483849 13.818887 4.710511 42 H 6.371657 3.226844 2.152265 12.903581 3.902733 43 H 3.357239 7.251081 8.663000 7.742013 5.762910 44 H 7.132974 2.102480 2.148238 11.960921 4.873172 45 H 4.091735 8.321612 10.052743 5.636731 7.076945 46 H 2.444738 5.667304 7.853696 5.657752 4.703865 47 H 5.835231 9.704711 11.608638 3.487455 8.849245 48 H 4.841997 7.573376 9.788635 3.491752 7.115586 11 12 13 14 15 11 C 0.000000 12 C 2.547106 0.000000 13 C 2.518800 2.522063 0.000000 14 C 1.529643 3.903105 3.068516 0.000000 15 C 1.502261 2.881079 3.850548 2.488145 0.000000 16 C 3.168107 3.068561 1.394853 3.851799 4.482291 17 C 3.550556 3.642472 1.395775 3.601660 4.884645 18 C 3.663710 4.373635 5.853220 4.278158 2.216762 19 C 4.447355 4.371851 2.449456 4.873487 5.823138 20 C 4.730512 4.799567 2.439733 4.669546 6.144467 21 C 4.799522 2.524810 3.397124 5.990144 5.388672 22 C 3.912754 4.485393 6.146255 4.781227 2.437355 23 C 5.070583 5.068840 2.795994 5.193441 6.515970 24 C 4.920836 5.486476 6.971306 5.317294 3.576347 25 C 5.569212 3.463471 4.003481 6.467332 6.133065 26 C 6.151735 6.646247 8.278819 6.580476 4.721859 27 C 5.191324 5.704665 6.952380 5.363950 4.109772 28 C 7.340060 7.765139 9.369788 7.652365 5.968854 29 C 6.552471 6.973234 8.216029 6.630088 5.495408 30 C 7.515825 7.910967 9.345830 7.677566 6.295675 31 C 8.889096 9.231042 10.638662 8.981217 7.706391 32 H 1.095297 2.815237 2.628976 2.157688 2.114854 33 H 2.845615 1.092639 3.454805 4.177581 2.610689 34 H 2.741913 1.088946 2.866476 4.219517 3.052869 35 H 2.160986 4.174180 3.533961 1.090877 2.732917 36 H 2.169506 4.237267 2.696321 1.093251 3.441287 37 H 2.165775 4.704276 4.012762 1.093144 2.734629 38 H 3.223606 2.413608 2.709344 3.775493 3.728405 39 H 3.728235 3.887080 2.129099 3.586939 4.898420 40 H 5.167058 5.049547 3.426738 5.665435 6.474269 41 H 5.611496 5.714214 3.426394 5.367362 6.999818 42 H 4.961067 2.863638 3.702394 6.235238 5.549642 43 H 4.950101 5.346892 7.144499 5.831238 3.498585 44 H 6.419991 4.446146 4.796316 7.181424 6.979359 45 H 6.339331 6.845372 8.564268 6.879368 4.850030 46 H 4.532383 5.080813 6.087447 4.612817 3.698059 47 H 8.283569 8.682867 10.364393 8.624587 6.868906 48 H 7.016643 7.394605 8.453146 6.966569 6.129116 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608741 6.747588 0.000000 19 C 1.385581 2.785608 7.972280 0.000000 20 C 2.760894 1.391686 8.091656 2.427681 0.000000 21 C 3.418193 4.103056 6.809811 4.130957 4.722903 22 C 6.634614 7.237747 1.373191 7.995886 8.515455 23 C 2.370772 2.388284 8.606834 1.388909 1.387969 24 C 7.866106 7.703993 1.467808 9.219245 9.080189 25 C 4.583482 4.098607 7.262495 5.181814 4.745930 26 C 9.093466 9.071748 2.508740 10.461128 10.444407 27 C 8.031939 7.449373 2.476685 9.332397 8.826359 28 C 10.276629 10.049846 3.777743 11.634808 11.433417 29 C 9.346401 8.606797 3.756700 10.627023 9.970113 30 C 10.394024 9.846148 4.267507 11.714318 11.222778 31 C 11.732659 11.054494 5.696758 13.036376 12.418707 32 H 2.754101 3.837008 4.316358 3.981994 4.808247 33 H 4.122628 4.470439 3.578362 5.447832 5.721386 34 H 2.913906 4.171443 4.667886 4.197607 5.168462 35 H 4.574477 3.812155 4.068039 5.598458 4.977184 36 H 3.397579 2.968711 5.339139 4.182326 3.826916 37 H 4.575659 4.603044 4.330642 5.541914 5.561467 38 H 3.983907 2.881604 4.847932 5.033957 4.193100 39 H 3.353242 1.084438 6.520219 3.869964 2.151084 40 H 2.154526 3.869361 8.638890 1.083796 3.413688 41 H 3.845355 2.167294 8.855334 3.403135 1.084567 42 H 3.321683 4.597419 7.073041 3.959608 5.097020 43 H 7.551607 8.273534 2.218441 8.904088 9.539432 44 H 5.464849 4.624641 7.983969 5.941418 5.158417 45 H 9.236167 9.481601 2.741121 10.608026 10.829784 46 H 7.248703 6.472831 2.661148 8.503903 7.838995 47 H 11.220536 11.088751 4.656949 12.588047 12.471327 48 H 9.671675 8.674390 4.626699 10.894554 10.001362 21 22 23 24 25 21 C 0.000000 22 C 6.830907 0.000000 23 C 4.712967 8.823590 0.000000 24 C 7.818137 2.537824 9.737702 0.000000 25 C 2.087147 7.641163 5.230767 7.970377 0.000000 26 C 8.919988 3.035043 11.051847 1.402920 9.145330 27 C 7.923306 3.766525 9.658378 1.403105 7.717704 28 C 9.957455 4.416211 12.139254 2.424540 9.969406 29 C 9.072223 4.950327 10.880107 2.424689 8.673042 30 C 10.029417 5.215544 12.065330 2.799978 9.757827 31 C 11.259746 6.621173 13.324547 4.229256 10.837084 32 H 4.794820 4.235886 4.841728 5.688578 5.922443 33 H 3.252364 3.764115 6.105016 4.580783 3.887726 34 H 2.648849 4.459144 5.152744 5.927750 4.131731 35 H 6.298036 4.864042 5.739788 4.855320 6.446916 36 H 5.964617 5.803992 4.337257 6.372016 6.411041 37 H 6.875159 4.702333 5.954264 5.378797 7.495198 38 H 3.676529 5.578209 5.086715 5.514816 3.138916 39 H 4.574334 7.202073 3.376877 7.304544 4.135083 40 H 4.612955 8.512978 2.163377 9.950799 5.907854 41 H 5.540606 9.384136 2.145529 9.744870 5.232629 42 H 1.080805 6.891295 4.799881 8.200878 3.147107 43 H 7.560201 1.081076 9.794799 2.946592 8.434234 44 H 3.132077 8.475677 5.778773 8.555213 1.081067 45 H 9.111687 2.745390 11.316579 2.163512 9.562226 46 H 7.258053 4.022662 8.734273 2.146586 6.942404 47 H 10.845761 5.084064 13.141090 3.409975 10.917013 48 H 9.366084 5.891501 11.014416 3.410213 8.734679 26 27 28 29 30 26 C 0.000000 27 C 2.417306 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812629 6.127967 8.077158 7.506247 8.384047 33 H 5.692830 4.836634 6.776292 6.072283 6.942404 34 H 6.976403 6.361822 8.189920 7.671554 8.499667 35 H 6.175514 4.653154 7.112680 5.833067 6.969405 36 H 7.656988 6.333578 8.709467 7.566441 8.673575 37 H 6.515652 5.584459 7.613279 6.829143 7.753747 38 H 6.857541 5.123439 7.696285 6.194151 7.411260 39 H 8.699360 6.870718 9.568420 7.934352 9.231995 40 H 11.136049 10.171213 12.359093 11.493727 12.526815 41 H 11.131783 9.360257 12.045739 10.422743 11.726786 42 H 9.237764 8.468687 10.358259 9.676453 10.560787 43 H 2.933858 4.309158 4.265563 5.311136 5.296184 44 H 9.732504 8.151822 10.447828 8.987509 10.109533 45 H 1.085595 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410449 2.157956 48 H 3.876603 2.151005 3.410563 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254327 3.315309 0.000000 34 H 9.860568 2.586407 1.779276 0.000000 35 H 8.209479 3.061822 4.262400 4.716024 0.000000 36 H 9.948443 2.505693 4.735634 4.530746 1.776280 37 H 9.061007 2.487798 4.900106 4.856844 1.774644 38 H 8.573010 4.032777 2.551111 3.470921 3.471074 39 H 10.371395 4.285236 4.506256 4.628191 3.475865 40 H 13.875753 4.519553 6.127139 4.669932 6.483464 41 H 12.857399 5.783725 6.574139 6.173510 5.530229 42 H 11.839582 4.719921 3.649179 2.548087 6.703194 43 H 6.631093 5.175623 4.582819 5.225080 5.926549 44 H 11.093483 6.855919 4.776514 5.183204 7.044362 45 H 4.584413 6.847282 5.922238 7.009738 6.633298 46 H 4.601479 5.550364 4.326364 5.843842 3.811749 47 H 2.671109 8.960850 7.679321 9.041074 8.128098 48 H 2.673002 8.033466 6.550680 8.193979 6.060815 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968047 4.812843 0.000000 39 H 3.090806 4.641440 2.413453 0.000000 40 H 5.004389 6.210143 6.009140 4.953679 0.000000 41 H 4.483357 6.254677 4.749609 2.504938 4.301250 42 H 6.199530 7.012991 4.499668 5.237222 4.204086 43 H 6.850909 5.680138 6.555621 8.257518 9.355002 44 H 7.085542 8.241593 3.658949 4.495531 6.698027 45 H 7.966161 6.713292 7.401868 9.220411 11.195445 46 H 5.504461 4.984629 4.192118 5.839717 9.393581 47 H 9.695159 8.521319 8.735841 10.632251 13.276066 48 H 7.813689 7.251126 6.270377 7.896652 11.817919 41 42 43 44 45 41 H 0.000000 42 H 6.003680 0.000000 43 H 10.426752 7.554458 0.000000 44 H 5.441003 4.163721 9.271369 0.000000 45 H 11.588569 9.308026 2.291557 10.231697 0.000000 46 H 8.329009 7.866861 4.771083 7.348483 4.296628 47 H 13.103847 11.201888 4.726093 11.404324 2.462558 48 H 10.348273 10.060864 6.330370 8.927387 4.962017 46 47 48 46 H 0.000000 47 H 4.961873 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864665 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3654212758 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3110773227 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= -0.000001 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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3040 379. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 3.87D-15 for 2815 2466. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 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 0.000000651 -0.000002120 -0.000000783 2 9 0.000000134 -0.000000267 0.000000446 3 9 -0.000000286 0.000000897 0.000000889 4 8 -0.000000568 0.000000277 0.000000154 5 7 0.000000346 -0.000000194 0.000000913 6 7 0.000000149 -0.000000973 -0.000000624 7 7 0.000000617 0.000000879 0.000001879 8 7 0.000001212 0.000001116 0.000002234 9 7 -0.000000234 -0.000000133 -0.000001078 10 6 0.000000017 0.000000050 0.000000312 11 6 -0.000000093 -0.000000026 -0.000000333 12 6 0.000000137 0.000000002 0.000000448 13 6 0.000000139 0.000000389 0.000000100 14 6 -0.000000269 0.000000352 -0.000000480 15 6 -0.000000126 0.000000806 -0.000000293 16 6 0.000000034 0.000000096 0.000000379 17 6 -0.000000191 0.000000740 0.000000609 18 6 0.000000138 -0.000000873 -0.000000761 19 6 -0.000000050 0.000000310 0.000000616 20 6 -0.000000378 0.000000919 0.000000690 21 6 0.000000106 -0.000000599 0.000000706 22 6 0.000000127 0.000000098 -0.000000576 23 6 -0.000000191 0.000000754 0.000000678 24 6 0.000000046 -0.000000593 -0.000000813 25 6 -0.000000906 -0.000000704 0.000000647 26 6 0.000000236 -0.000000677 -0.000001006 27 6 -0.000000154 -0.000000062 -0.000000691 28 6 0.000000086 -0.000000715 -0.000001067 29 6 -0.000000217 0.000000067 -0.000000693 30 6 -0.000000086 -0.000000295 -0.000000922 31 6 -0.000000073 -0.000000160 -0.000001054 32 1 0.000000122 -0.000000309 -0.000000371 33 1 0.000000223 -0.000000298 0.000000379 34 1 0.000000339 -0.000000414 0.000000399 35 1 -0.000000395 0.000000493 -0.000000591 36 1 -0.000000406 0.000000530 -0.000000442 37 1 -0.000000336 0.000000189 -0.000000947 38 1 -0.000000143 0.000000428 0.000000411 39 1 -0.000000335 0.000000938 0.000000461 40 1 0.000000077 0.000000135 0.000000646 41 1 -0.000000511 0.000001255 0.000000775 42 1 0.000000485 -0.000000411 0.000001234 43 1 0.000000429 -0.000001051 -0.000000798 44 1 0.000000165 0.000000542 0.000001793 45 1 0.000000302 -0.000001019 -0.000001100 46 1 -0.000000207 0.000000180 -0.000000477 47 1 0.000000172 -0.000000884 -0.000001261 48 1 -0.000000334 0.000000332 -0.000000636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002234 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000825 RMS 0.000000154 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 DE= 2.59D-11 DEPred=-7.81D-11 R=-3.32D-01 Trust test=-3.32D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-6.62173537D-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= 2.19664426D-03 Quartic linear search produced a step of -0.62048. Iteration 1 RMS(Cart)= 0.00002074 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 0.00000 0.00000 0.00000 0.00000 3.30849 R2 3.23879 0.00000 0.00000 0.00000 0.00000 3.23879 R3 2.56084 0.00000 -0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 0.00000 -0.00000 0.00000 2.53439 R5 2.65942 -0.00000 0.00000 -0.00000 0.00000 2.65942 R6 1.84523 0.00000 0.00000 0.00000 0.00000 1.84523 R7 2.55202 -0.00000 -0.00000 -0.00000 -0.00000 2.55202 R8 2.72854 0.00000 0.00000 0.00000 0.00000 2.72854 R9 2.53587 0.00000 -0.00000 -0.00000 -0.00000 2.53587 R10 2.44935 -0.00000 -0.00000 0.00000 -0.00000 2.44935 R11 2.59875 -0.00000 -0.00000 -0.00000 -0.00000 2.59875 R12 2.50164 0.00000 0.00000 -0.00000 0.00000 2.50164 R13 2.49902 0.00000 0.00000 -0.00000 0.00000 2.49902 R14 2.55697 -0.00000 -0.00000 0.00000 -0.00000 2.55697 R15 2.19797 -0.00000 -0.00000 0.00000 -0.00000 2.19797 R16 2.94195 0.00000 0.00000 -0.00000 0.00000 2.94195 R17 2.92833 0.00000 0.00000 0.00000 0.00000 2.92833 R18 2.89452 -0.00000 -0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 -0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 0.00000 -0.00000 0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 -0.00000 -0.00000 0.00000 -0.00000 2.06479 R23 2.05781 -0.00000 0.00000 0.00000 0.00000 2.05781 R24 2.63589 0.00000 0.00000 -0.00000 0.00000 2.63589 R25 2.63763 -0.00000 -0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 0.00000 0.00000 -0.00000 0.00000 2.06146 R27 2.06595 -0.00000 -0.00000 -0.00000 -0.00000 2.06595 R28 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R29 2.61837 0.00000 0.00000 -0.00000 0.00000 2.61837 R30 2.62991 -0.00000 0.00000 -0.00000 0.00000 2.62991 R31 2.04929 0.00000 0.00000 -0.00000 0.00000 2.04929 R32 2.59496 -0.00000 -0.00000 -0.00000 -0.00000 2.59495 R33 2.77375 0.00000 -0.00000 -0.00000 -0.00000 2.77375 R34 2.62466 0.00000 -0.00000 0.00000 -0.00000 2.62466 R35 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R36 2.62288 -0.00000 -0.00000 0.00000 -0.00000 2.62288 R37 2.04953 -0.00000 -0.00000 0.00000 0.00000 2.04954 R38 2.04242 0.00000 0.00000 -0.00000 0.00000 2.04242 R39 2.04294 0.00000 0.00000 -0.00000 0.00000 2.04294 R40 2.65114 0.00000 -0.00000 -0.00000 -0.00000 2.65114 R41 2.65148 0.00000 0.00000 -0.00000 -0.00000 2.65148 R42 2.04292 -0.00000 -0.00000 0.00000 -0.00000 2.04292 R43 2.61881 -0.00000 -0.00000 0.00000 -0.00000 2.61881 R44 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 R45 2.61995 -0.00000 0.00000 -0.00000 0.00000 2.61995 R46 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R47 2.65100 0.00000 -0.00000 -0.00000 -0.00000 2.65100 R48 2.05093 -0.00000 0.00000 -0.00000 0.00000 2.05093 R49 2.64942 0.00000 0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 0.00000 -0.00000 0.00000 2.05108 R51 2.70095 0.00000 0.00000 -0.00000 0.00000 2.70095 A1 1.56047 0.00000 -0.00000 0.00000 -0.00000 1.56047 A2 1.86151 0.00000 0.00000 -0.00000 0.00000 1.86151 A3 2.09059 0.00000 0.00000 0.00000 0.00000 2.09060 A4 1.91176 -0.00000 -0.00000 0.00000 -0.00000 1.91176 A5 2.26832 0.00000 0.00000 -0.00000 0.00000 2.26832 A6 1.95702 0.00000 -0.00000 -0.00000 -0.00000 1.95702 A7 1.78985 0.00000 0.00000 -0.00000 0.00000 1.78985 A8 1.78952 -0.00000 -0.00000 0.00000 -0.00000 1.78952 A9 1.87889 -0.00000 -0.00000 0.00000 -0.00000 1.87889 A10 1.90030 0.00000 0.00000 0.00000 0.00000 1.90030 A11 1.93689 -0.00000 -0.00000 0.00000 -0.00000 1.93689 A12 1.92264 0.00000 0.00000 -0.00000 0.00000 1.92264 A13 1.90726 -0.00000 0.00000 0.00000 0.00000 1.90726 A14 1.91757 -0.00000 -0.00000 -0.00000 -0.00000 1.91757 A15 1.93940 -0.00000 -0.00000 0.00000 -0.00000 1.93940 A16 1.94453 0.00000 0.00000 -0.00000 0.00000 1.94453 A17 1.85756 0.00000 0.00000 -0.00000 0.00000 1.85756 A18 1.92505 -0.00000 -0.00000 0.00000 -0.00000 1.92505 A19 1.91038 0.00000 -0.00000 0.00000 -0.00000 1.91038 A20 1.88471 -0.00000 -0.00000 0.00000 -0.00000 1.88470 A21 1.91835 0.00000 0.00000 0.00000 0.00000 1.91835 A22 1.90272 -0.00000 -0.00000 0.00000 -0.00000 1.90272 A23 1.88349 -0.00000 -0.00000 -0.00000 -0.00000 1.88349 A24 1.89623 -0.00000 0.00000 0.00000 0.00000 1.89623 A25 1.95500 -0.00000 -0.00000 -0.00000 -0.00000 1.95500 A26 1.90749 0.00000 0.00000 -0.00000 0.00000 1.90749 A27 2.14424 0.00000 0.00000 0.00000 0.00000 2.14424 A28 2.10457 -0.00000 -0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 0.00000 0.00000 0.00000 0.00000 2.03435 A30 1.91942 -0.00000 -0.00000 0.00000 -0.00000 1.91942 A31 1.92874 -0.00000 -0.00000 0.00000 -0.00000 1.92874 A32 1.92369 0.00000 0.00000 -0.00000 0.00000 1.92369 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89705 -0.00000 -0.00000 -0.00000 -0.00000 1.89705 A35 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A36 1.98367 -0.00000 -0.00000 0.00000 0.00000 1.98367 A37 2.12173 0.00000 0.00000 -0.00000 0.00000 2.12173 A38 2.17768 -0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.08186 0.00000 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D100 3.13945 0.00000 0.00000 0.00000 0.00000 3.13945 D101 -3.12983 0.00000 0.00000 0.00000 0.00000 -3.12983 D102 0.02595 0.00000 0.00000 0.00000 0.00001 0.02596 D103 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D104 -3.11844 -0.00000 0.00000 0.00000 0.00000 -3.11844 D105 3.13140 -0.00000 -0.00000 -0.00000 -0.00000 3.13140 D106 -0.00692 -0.00000 -0.00000 -0.00000 -0.00000 -0.00692 D107 -0.00746 -0.00000 -0.00000 -0.00000 -0.00000 -0.00746 D108 3.13740 0.00000 -0.00000 -0.00000 -0.00000 3.13740 D109 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D110 -3.13922 0.00000 0.00000 -0.00000 0.00000 -3.13922 D111 3.12324 0.00000 -0.00000 -0.00000 -0.00000 3.12324 D112 -0.01164 0.00000 -0.00000 -0.00000 -0.00000 -0.01164 D113 0.00137 0.00000 0.00000 -0.00000 0.00000 0.00137 D114 -3.13818 0.00000 0.00000 -0.00000 0.00000 -3.13818 D115 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D116 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D117 -0.00189 -0.00000 -0.00000 -0.00000 -0.00000 -0.00189 D118 -3.14053 -0.00000 -0.00000 0.00000 -0.00000 -3.14053 D119 3.13304 0.00000 -0.00000 -0.00000 -0.00000 3.13304 D120 -0.00560 -0.00000 -0.00000 -0.00000 -0.00000 -0.00560 D121 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D122 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D123 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D124 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.347454D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664375 2.622776 2 9 0 -3.555856 -0.969137 1.768336 3 9 0 -6.961810 -0.892992 -1.449292 4 8 0 -0.770953 0.251590 -1.224662 5 7 0 -2.109166 1.983784 0.749138 6 7 0 1.548945 -1.080078 0.259552 7 7 0 -1.832919 2.689714 -0.368501 8 7 0 -3.694807 3.487545 0.625645 9 7 0 8.590531 0.979995 -1.725807 10 6 0 -1.492862 -0.226086 -0.115075 11 6 0 -0.877928 -1.596629 0.293748 12 6 0 -1.355134 0.789131 1.047528 13 6 0 -2.971501 -0.419453 -0.464914 14 6 0 -0.803467 -2.546285 -0.903086 15 6 0 0.481907 -1.425981 0.908984 16 6 0 -3.932429 -0.776912 0.480843 17 6 0 -3.422346 -0.231631 -1.772449 18 6 0 2.645810 -0.977204 1.082637 19 6 0 -5.275403 -0.941802 0.182404 20 6 0 -4.759809 -0.387377 -2.124198 21 6 0 -3.227283 2.461619 1.316807 22 6 0 2.399120 -1.256190 2.404365 23 6 0 -5.667103 -0.739851 -1.134734 24 6 0 3.931034 -0.573822 0.499592 25 6 0 -2.812041 3.580257 -0.395620 26 6 0 5.129834 -0.655499 1.223743 27 6 0 3.964121 -0.089702 -0.816933 28 6 0 6.329472 -0.255700 0.656718 29 6 0 5.158984 0.311317 -1.394552 30 6 0 6.349582 0.232045 -0.658457 31 6 0 7.584882 0.644221 -1.247514 32 1 0 -1.542631 -2.019848 1.054493 33 1 0 -0.300457 1.052195 1.158494 34 1 0 -1.726046 0.385129 1.988279 35 1 0 -0.126064 -2.143102 -1.657130 36 1 0 -1.792346 -2.676711 -1.350641 37 1 0 -0.432889 -3.524758 -0.586501 38 1 0 -0.969627 1.204758 -1.298564 39 1 0 -2.689630 0.037789 -2.525142 40 1 0 -5.988800 -1.215305 0.951088 41 1 0 -5.101273 -0.239689 -3.142960 42 1 0 -3.649758 2.040219 2.217959 43 1 0 3.081134 -1.233082 3.242845 44 1 0 -2.880752 4.322624 -1.178485 45 1 0 5.131372 -1.047075 2.236257 46 1 0 3.035138 -0.032056 -1.374359 47 1 0 7.254511 -0.322922 1.220342 48 1 0 5.179374 0.688143 -2.412219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443494 0.000000 3 F 8.753990 4.686091 0.000000 4 O 4.558920 4.266602 6.299780 0.000000 5 N 4.998831 3.442588 6.054510 2.947404 0.000000 6 N 2.562470 5.324258 8.682632 3.059110 4.796740 7 N 5.879778 4.574032 6.348969 2.793785 1.350469 8 N 7.090672 4.602940 5.845321 4.737505 2.188791 9 N 9.348450 12.788388 15.667158 9.403144 11.027985 10 C 3.819705 2.890555 5.668712 1.407305 2.451574 11 C 2.841767 3.120810 6.367646 2.394352 3.813486 12 C 3.595580 2.907619 6.363841 2.406879 1.443882 13 C 4.992523 2.372978 4.137125 2.422793 2.827206 14 C 3.952141 4.147233 6.399759 2.816482 4.995620 15 C 1.750776 4.153400 7.826524 2.989372 4.285523 16 C 5.224042 1.355136 3.593891 3.736507 3.319294 17 C 6.226582 3.619240 3.615195 2.750174 3.604290 18 C 2.538183 6.239464 9.936002 4.302074 5.611459 19 C 6.539890 2.339395 2.347080 4.867657 4.348022 20 C 7.383138 4.115795 2.357955 4.138648 4.572129 21 C 5.877047 3.475906 5.731615 4.168554 1.341924 22 C 1.713894 5.995721 10.129639 5.049019 5.793258 23 C 7.492606 3.596909 1.341144 4.996330 4.860666 24 C 3.977811 7.603914 11.070415 5.075731 6.564117 25 C 7.021212 5.092441 6.191992 3.991663 2.086440 26 C 4.708228 8.708396 12.385854 6.452657 7.719726 27 C 4.964738 8.000442 10.973656 4.764835 6.605810 28 C 6.082118 9.973184 13.472179 7.362946 8.731233 29 C 6.284173 9.359052 12.180599 5.932671 7.760061 30 C 6.762408 10.268878 13.382237 7.143038 8.752161 31 C 8.187731 11.653939 14.629080 8.365086 9.987772 32 H 2.799489 2.380471 6.075051 3.308997 4.055030 33 H 3.259616 3.880118 7.413362 2.557688 2.075297 34 H 3.275451 2.287054 6.392473 3.354552 2.058627 35 H 4.394587 4.987533 6.952222 2.517431 5.172427 36 H 4.823999 3.969105 5.469437 3.103878 5.121490 37 H 3.893223 4.672192 7.092067 3.844780 5.910826 38 H 5.153861 4.562924 6.350554 0.976455 2.469517 39 H 6.420447 4.494241 4.502813 2.327720 3.852888 40 H 6.956526 2.578315 2.610069 5.840512 5.032545 41 H 8.336568 5.200119 2.599406 4.761606 5.389338 42 H 5.765100 3.044208 5.746490 4.830978 2.129330 43 H 2.451461 6.803931 11.090200 6.082881 6.595909 44 H 7.966703 6.094444 6.628048 4.585488 3.127499 45 H 4.442547 8.700170 12.643262 6.964333 7.988931 46 H 4.885517 7.361783 10.034231 3.819580 5.919181 47 H 6.788877 10.843520 14.476039 8.409292 9.655121 48 H 7.107342 9.824859 12.281513 6.083360 8.049576 6 7 8 9 10 6 N 0.000000 7 N 5.103213 0.000000 8 N 6.963772 2.256432 0.000000 9 N 7.600624 10.649588 12.757220 0.000000 10 C 3.181546 2.946481 4.380443 10.282213 0.000000 11 C 2.481472 4.441094 5.821836 10.018448 1.556813 12 C 3.542389 2.417775 3.596316 10.326862 1.549606 13 C 4.625549 3.312489 4.120330 11.714474 1.531715 14 C 3.005883 5.362951 6.863233 10.067706 2.545497 15 C 1.296140 4.891762 6.455072 8.858929 2.527481 16 C 5.494209 4.140872 4.273526 12.836687 2.570995 17 C 5.437151 3.609931 4.433662 12.073915 2.543586 18 C 1.375197 5.967505 7.768285 6.859861 4.373477 19 C 6.826184 5.034093 4.723754 14.127940 3.861135 20 C 6.779562 4.595393 4.869382 13.426094 3.838689 21 C 6.039350 2.199213 1.322424 12.292820 3.504605 22 C 2.313880 6.416315 7.924822 7.771256 4.749338 23 C 7.357386 5.200960 4.985956 14.373147 4.327580 24 C 2.447093 6.680376 8.640836 5.392370 5.469679 25 C 6.416086 1.323813 1.353091 11.770701 4.038215 26 C 3.732653 7.887054 9.767129 4.832299 6.770297 27 C 2.823604 6.444526 8.575366 4.834664 5.503623 28 C 4.867318 8.737916 10.700421 3.509382 7.860372 29 C 4.207662 7.456290 9.620771 3.511748 6.795065 30 C 5.060684 8.548540 10.636585 2.592396 7.874584 31 C 6.455771 9.677380 11.782384 1.163117 9.189411 32 H 3.327603 4.928403 5.928503 10.927493 2.141950 33 H 2.962258 2.713231 4.211468 9.347410 2.162825 34 H 3.982574 3.298021 3.918899 10.980895 2.202738 35 H 2.758504 5.284887 7.046359 9.259453 2.814431 36 H 4.038091 5.455709 6.747082 11.014372 2.760775 37 H 3.258824 6.373952 7.828269 10.149528 3.496716 38 H 3.740509 1.953301 4.042314 9.572339 1.929180 39 H 5.193232 3.523885 4.778981 11.347631 2.703758 40 H 7.570607 5.853361 5.242625 14.984725 4.725327 41 H 7.517229 5.192413 5.483867 13.818880 4.710510 42 H 6.371665 3.226844 2.152265 12.903567 3.902741 43 H 3.357239 7.251074 8.662991 7.742007 5.762908 44 H 7.132976 2.102480 2.148238 11.960897 4.873176 45 H 4.091729 8.321641 10.052775 5.636732 7.076953 46 H 2.444746 5.667253 7.853646 5.657752 4.703852 47 H 5.835228 9.704730 11.608655 3.487455 8.849251 48 H 4.842001 7.573330 9.788582 3.491752 7.115575 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529642 3.903106 3.068515 0.000000 15 C 1.502261 2.881083 3.850549 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851798 4.482294 17 C 3.550557 3.642471 1.395775 3.601658 4.884644 18 C 3.663709 4.373640 5.853220 4.278157 2.216762 19 C 4.447357 4.371851 2.449456 4.873487 5.823141 20 C 4.730513 4.799565 2.439733 4.669544 6.144467 21 C 4.799530 2.524810 3.397135 5.990151 5.388678 22 C 3.912754 4.485395 6.146256 4.781228 2.437355 23 C 5.070584 5.068839 2.795994 5.193440 6.515971 24 C 4.920836 5.486479 6.971305 5.317294 3.576346 25 C 5.569216 3.463472 4.003487 6.467334 6.133067 26 C 6.151733 6.646263 8.278823 6.580466 4.721857 27 C 5.191327 5.704650 6.952374 5.363964 4.109774 28 C 7.340058 7.765151 9.369791 7.652358 5.968853 29 C 6.552474 6.973220 8.216023 6.630101 5.495409 30 C 7.515826 7.910966 9.345828 7.677569 6.295675 31 C 8.889097 9.231040 10.638660 8.981222 7.706391 32 H 1.095297 2.815238 2.628979 2.157687 2.114854 33 H 2.845615 1.092639 3.454805 4.177582 2.610691 34 H 2.741916 1.088946 2.866473 4.219519 3.052877 35 H 2.160986 4.174180 3.533958 1.090877 2.732917 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709342 3.775492 3.728406 39 H 3.728234 3.887077 2.129099 3.586937 4.898418 40 H 5.167060 5.049547 3.426737 5.665434 6.474273 41 H 5.611497 5.714212 3.426394 5.367361 6.999817 42 H 4.961077 2.863639 3.702408 6.235248 5.549651 43 H 4.950102 5.346890 7.144499 5.831241 3.498585 44 H 6.419994 4.446146 4.796323 7.181426 6.979360 45 H 6.339325 6.845399 8.564274 6.879348 4.850026 46 H 4.532389 5.080784 6.087436 4.612844 3.698062 47 H 8.283566 8.682886 10.364397 8.624575 6.868904 48 H 7.016648 7.394582 8.453137 6.966590 6.129119 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608744 6.747586 0.000000 19 C 1.385581 2.785609 7.972283 0.000000 20 C 2.760894 1.391686 8.091655 2.427681 0.000000 21 C 3.418209 4.103066 6.809814 4.130973 4.722915 22 C 6.634617 7.237746 1.373191 7.995890 8.515455 23 C 2.370772 2.388284 8.606834 1.388908 1.387969 24 C 7.866108 7.703990 1.467808 9.219247 9.080187 25 C 4.583490 4.098612 7.262495 5.181822 4.745935 26 C 9.093472 9.071748 2.508740 10.461133 10.444406 27 C 8.031935 7.449365 2.476685 9.332393 8.826353 28 C 10.276634 10.049845 3.777742 11.634811 11.433415 29 C 9.346397 8.606789 3.756700 10.627019 9.970105 30 C 10.394024 9.846144 4.267507 11.714318 11.222773 31 C 11.732658 11.054489 5.696757 13.036374 12.418701 32 H 2.754105 3.837010 4.316357 3.981998 4.808250 33 H 4.122628 4.470440 3.578366 5.447831 5.721386 34 H 2.913902 4.171439 4.667897 4.197603 5.168457 35 H 4.574474 3.812151 4.068038 5.598455 4.977179 36 H 3.397576 2.968710 5.339139 4.182323 3.826915 37 H 4.575659 4.603043 4.330640 5.541915 5.561466 38 H 3.983905 2.881599 4.847935 5.033954 4.193095 39 H 3.353242 1.084438 6.520216 3.869965 2.151084 40 H 2.154525 3.869361 8.638894 1.083796 3.413688 41 H 3.845355 2.167294 8.855332 3.403135 1.084567 42 H 3.321702 4.597432 7.073046 3.959628 5.097035 43 H 7.551609 8.273532 2.218441 8.904092 9.539431 44 H 5.464857 4.624647 7.983968 5.941427 5.158424 45 H 9.236176 9.481602 2.741120 10.608033 10.829785 46 H 7.248694 6.472820 2.661148 8.503895 7.838986 47 H 11.220543 11.088751 4.656948 12.588053 12.471326 48 H 9.671667 8.674380 4.626699 10.894547 10.001352 21 22 23 24 25 21 C 0.000000 22 C 6.830907 0.000000 23 C 4.712980 8.823592 0.000000 24 C 7.818136 2.537823 9.737701 0.000000 25 C 2.087147 7.641160 5.230774 7.970373 0.000000 26 C 8.920004 3.035044 11.051849 1.402920 9.145345 27 C 7.923280 3.766521 9.658372 1.403105 7.717672 28 C 9.957465 4.416211 12.139255 2.424540 9.969415 29 C 9.072196 4.950323 10.880101 2.424688 8.673008 30 C 10.029407 5.215541 12.065327 2.799977 9.757814 31 C 11.259732 6.621171 13.324543 4.229256 10.837067 32 H 4.794831 4.235886 4.841733 5.688578 5.922449 33 H 3.252360 3.764113 6.105015 4.580786 3.887727 34 H 2.648848 4.459153 5.152739 5.927760 4.131731 35 H 6.298040 4.864043 5.739784 4.855321 6.446915 36 H 5.964626 5.803993 4.337255 6.372016 6.411045 37 H 6.875167 4.702335 5.954264 5.378796 7.495201 38 H 3.676530 5.578208 5.086710 5.514816 3.138915 39 H 4.574341 7.202069 3.376877 7.304539 4.135085 40 H 4.612971 8.512983 2.163377 9.950802 5.907862 41 H 5.540615 9.384135 2.145529 9.744866 5.232633 42 H 1.080805 6.891298 4.799898 8.200879 3.147107 43 H 7.560196 1.081076 9.794801 2.946590 8.434226 44 H 3.132076 8.475672 5.778782 8.555207 1.081067 45 H 9.111720 2.745395 11.316582 2.163512 9.562259 46 H 7.258009 4.022658 8.734265 2.146587 6.942350 47 H 10.845781 5.084065 13.141093 3.409975 10.917033 48 H 9.366041 5.891496 11.014408 3.410213 8.734626 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812626 6.127969 8.077156 7.506250 8.384047 33 H 5.692849 4.836617 6.776306 6.072268 6.942404 34 H 6.976425 6.361814 8.189938 7.671547 8.499671 35 H 6.175505 4.653170 7.112674 5.833082 6.969409 36 H 7.656979 6.333591 8.709461 7.566454 8.673579 37 H 6.515636 5.584479 7.613269 6.829162 7.753751 38 H 6.857552 5.123423 7.696292 6.194136 7.411257 39 H 8.699357 6.870709 9.568416 7.934343 9.231988 40 H 11.136055 10.171210 12.359098 11.493723 12.526816 41 H 11.131781 9.360249 12.045736 10.422735 11.726780 42 H 9.237781 8.468665 10.358270 9.676429 10.560779 43 H 2.933862 4.309151 4.265563 5.311128 5.296179 44 H 9.732517 8.151787 10.447835 8.987470 10.109516 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254325 3.315307 0.000000 34 H 9.860570 2.586410 1.779276 0.000000 35 H 8.209484 3.061822 4.262403 4.716026 0.000000 36 H 9.948448 2.505692 4.735635 4.530745 1.776280 37 H 9.061013 2.487798 4.900107 4.856847 1.774644 38 H 8.573006 4.032778 2.551117 3.470922 3.471071 39 H 10.371388 4.285238 4.506256 4.628186 3.475860 40 H 13.875752 4.519557 6.127138 4.669928 6.483462 41 H 12.857392 5.783728 6.574139 6.173505 5.530224 42 H 11.839571 4.719935 3.649175 2.548086 6.703202 43 H 6.631088 5.175625 4.582812 5.225086 5.926552 44 H 11.093462 6.855925 4.776515 5.183204 7.044361 45 H 4.584413 6.847275 5.922269 7.009771 6.633278 46 H 4.601479 5.550369 4.326330 5.843821 3.811780 47 H 2.671109 8.960846 7.679343 9.041099 8.128087 48 H 2.673002 8.033471 6.550654 8.193962 6.060839 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968045 4.812842 0.000000 39 H 3.090806 4.641438 2.413446 0.000000 40 H 5.004387 6.210144 6.009138 4.953679 0.000000 41 H 4.483357 6.254676 4.749602 2.504938 4.301250 42 H 6.199542 7.013003 4.499670 5.237231 4.204108 43 H 6.850911 5.680144 6.555618 8.257512 9.355007 44 H 7.085546 8.241595 3.658948 4.495534 6.698037 45 H 7.966143 6.713262 7.401886 9.220409 11.195454 46 H 5.504485 4.984666 4.192087 5.839704 9.393573 47 H 9.695148 8.521300 8.735854 10.632249 13.276073 48 H 7.813710 7.251156 6.270353 7.896641 11.817912 41 42 43 44 45 41 H 0.000000 42 H 6.003693 0.000000 43 H 10.426750 7.554455 0.000000 44 H 5.441009 4.163721 9.271360 0.000000 45 H 11.588567 9.308059 2.291571 10.231728 0.000000 46 H 8.329000 7.866823 4.771075 7.348425 4.296628 47 H 13.103844 11.201909 4.726096 11.404342 2.462559 48 H 10.348263 10.060826 6.330361 8.927328 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864656 0.0631280 0.0603656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3113.3646605948 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.3103167149 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-75410.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000001 -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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1668. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 2815 2613. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1668. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 1332 231. Error on total polarization charges = 0.00627 SCF Done: E(RAPFD) = -1794.25431300 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000349 -0.000000732 -0.000000633 2 9 0.000000210 -0.000000249 0.000000189 3 9 -0.000000258 0.000000903 0.000000893 4 8 -0.000000148 0.000000395 0.000000245 5 7 0.000000318 -0.000000039 0.000001188 6 7 -0.000000026 -0.000000066 -0.000000623 7 7 0.000000244 0.000000274 0.000001057 8 7 0.000000445 -0.000000033 0.000001745 9 7 -0.000000204 -0.000000127 -0.000001089 10 6 -0.000000002 0.000000090 0.000000088 11 6 -0.000000123 -0.000000032 -0.000000243 12 6 0.000000128 -0.000000264 0.000000502 13 6 -0.000000165 0.000000328 0.000000471 14 6 -0.000000295 0.000000320 -0.000000586 15 6 0.000000024 -0.000000477 -0.000000389 16 6 -0.000000013 0.000000112 0.000000458 17 6 -0.000000230 0.000000732 0.000000556 18 6 0.000000142 -0.000000454 -0.000000657 19 6 0.000000161 0.000000316 0.000000698 20 6 -0.000000339 0.000000952 0.000000626 21 6 0.000000238 -0.000000151 0.000001114 22 6 0.000000319 -0.000000973 -0.000000742 23 6 -0.000000375 0.000000685 0.000000729 24 6 0.000000097 -0.000000453 -0.000000755 25 6 0.000000058 0.000000348 0.000001418 26 6 0.000000033 -0.000000687 -0.000000976 27 6 -0.000000157 -0.000000176 -0.000000616 28 6 0.000000098 -0.000000744 -0.000000840 29 6 -0.000000398 0.000000041 -0.000000864 30 6 -0.000000177 -0.000000305 -0.000000904 31 6 0.000000190 -0.000000092 -0.000001174 32 1 0.000000055 -0.000000198 -0.000000358 33 1 0.000000290 -0.000000317 0.000000323 34 1 0.000000429 -0.000000434 0.000000399 35 1 -0.000000406 0.000000474 -0.000000592 36 1 -0.000000398 0.000000509 -0.000000468 37 1 -0.000000338 0.000000189 -0.000000918 38 1 -0.000000120 0.000000418 0.000000512 39 1 -0.000000393 0.000000911 0.000000429 40 1 0.000000054 0.000000145 0.000000593 41 1 -0.000000528 0.000001258 0.000000742 42 1 0.000000586 -0.000000375 0.000001134 43 1 0.000000430 -0.000001207 -0.000000843 44 1 0.000000157 0.000000530 0.000001712 45 1 0.000000307 -0.000000969 -0.000001136 46 1 -0.000000219 0.000000161 -0.000000487 47 1 0.000000241 -0.000000847 -0.000001256 48 1 -0.000000289 0.000000311 -0.000000674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001745 RMS 0.000000592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000373 RMS 0.000000049 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= -5.09D-11 DEPred=-6.35D-11 R= 8.02D-01 Trust test= 8.02D-01 RLast= 9.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00220 0.00344 0.00397 0.00452 0.00549 Eigenvalues --- 0.00814 0.01008 0.01341 0.01436 0.01526 Eigenvalues --- 0.01815 0.01860 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02132 0.02159 0.02165 0.02171 Eigenvalues --- 0.02178 0.02196 0.02201 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02255 0.02264 0.02449 Eigenvalues --- 0.02484 0.02511 0.02693 0.02848 0.04022 Eigenvalues --- 0.04783 0.05021 0.05297 0.05594 0.05654 Eigenvalues --- 0.05700 0.05816 0.05970 0.06490 0.06702 Eigenvalues --- 0.07522 0.08051 0.08303 0.09200 0.12586 Eigenvalues --- 0.14599 0.15283 0.15941 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16020 Eigenvalues --- 0.16047 0.16083 0.16448 0.16635 0.17064 Eigenvalues --- 0.17542 0.19699 0.20473 0.21900 0.22161 Eigenvalues --- 0.22674 0.22849 0.23393 0.23961 0.24105 Eigenvalues --- 0.24736 0.24759 0.24865 0.24999 0.25056 Eigenvalues --- 0.25223 0.25721 0.25865 0.26638 0.27290 Eigenvalues --- 0.28361 0.28927 0.29615 0.31649 0.31890 Eigenvalues --- 0.32868 0.33496 0.34221 0.34448 0.34472 Eigenvalues --- 0.34527 0.34615 0.34891 0.35132 0.35325 Eigenvalues --- 0.35354 0.35381 0.35441 0.35491 0.35545 Eigenvalues --- 0.35654 0.35903 0.35981 0.36155 0.36476 Eigenvalues --- 0.37182 0.41244 0.42261 0.42413 0.42940 Eigenvalues --- 0.43042 0.44717 0.45213 0.45430 0.46080 Eigenvalues --- 0.46488 0.46722 0.46967 0.47484 0.47872 Eigenvalues --- 0.48674 0.49130 0.49782 0.50787 0.52616 Eigenvalues --- 0.52867 0.54018 0.55261 0.56262 0.60668 Eigenvalues --- 0.65445 0.66411 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-4.42788319D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19664433D-03 Quartic linear search produced a step of -0.13655. Iteration 1 RMS(Cart)= 0.00002045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30849 -0.00000 -0.00000 -0.00000 -0.00000 3.30849 R2 3.23879 -0.00000 -0.00000 -0.00000 -0.00000 3.23879 R3 2.56084 -0.00000 0.00000 -0.00000 -0.00000 2.56084 R4 2.53439 -0.00000 -0.00000 -0.00000 -0.00000 2.53439 R5 2.65942 -0.00000 -0.00000 -0.00000 -0.00000 2.65942 R6 1.84523 -0.00000 -0.00000 -0.00000 -0.00000 1.84523 R7 2.55202 0.00000 0.00000 0.00000 0.00000 2.55202 R8 2.72854 0.00000 -0.00000 -0.00000 -0.00000 2.72854 R9 2.53587 -0.00000 0.00000 0.00000 0.00000 2.53587 R10 2.44935 0.00000 0.00000 0.00000 0.00000 2.44935 R11 2.59875 0.00000 0.00000 0.00000 0.00000 2.59875 R12 2.50164 0.00000 -0.00000 0.00000 0.00000 2.50164 R13 2.49902 -0.00000 -0.00000 -0.00000 -0.00000 2.49902 R14 2.55697 0.00000 0.00000 0.00000 0.00000 2.55697 R15 2.19797 -0.00000 0.00000 0.00000 0.00000 2.19797 R16 2.94195 0.00000 -0.00000 0.00000 -0.00000 2.94195 R17 2.92833 0.00000 -0.00000 0.00000 0.00000 2.92833 R18 2.89452 0.00000 0.00000 -0.00000 -0.00000 2.89452 R19 2.89061 -0.00000 0.00000 -0.00000 -0.00000 2.89061 R20 2.83886 0.00000 -0.00000 0.00000 0.00000 2.83886 R21 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R22 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R23 2.05781 -0.00000 -0.00000 -0.00000 -0.00000 2.05781 R24 2.63589 -0.00000 -0.00000 -0.00000 -0.00000 2.63589 R25 2.63763 0.00000 0.00000 -0.00000 -0.00000 2.63763 R26 2.06146 0.00000 -0.00000 -0.00000 -0.00000 2.06146 R27 2.06595 0.00000 0.00000 -0.00000 0.00000 2.06595 R28 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.61837 -0.00000 -0.00000 -0.00000 -0.00000 2.61837 R30 2.62991 0.00000 -0.00000 0.00000 0.00000 2.62991 R31 2.04929 0.00000 -0.00000 0.00000 0.00000 2.04929 R32 2.59495 0.00000 0.00000 0.00000 0.00000 2.59496 R33 2.77375 -0.00000 0.00000 0.00000 0.00000 2.77375 R34 2.62466 0.00000 0.00000 0.00000 0.00000 2.62466 R35 2.04808 -0.00000 -0.00000 -0.00000 -0.00000 2.04808 R36 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R37 2.04954 0.00000 -0.00000 0.00000 0.00000 2.04954 R38 2.04242 -0.00000 -0.00000 -0.00000 -0.00000 2.04242 R39 2.04294 -0.00000 -0.00000 -0.00000 -0.00000 2.04294 R40 2.65114 -0.00000 0.00000 0.00000 0.00000 2.65114 R41 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R42 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R43 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R44 2.05148 -0.00000 -0.00000 -0.00000 -0.00000 2.05148 R45 2.61995 0.00000 -0.00000 0.00000 0.00000 2.61995 R46 2.05021 0.00000 -0.00000 -0.00000 -0.00000 2.05021 R47 2.65100 0.00000 0.00000 0.00000 0.00000 2.65100 R48 2.05093 0.00000 -0.00000 0.00000 0.00000 2.05093 R49 2.64942 0.00000 -0.00000 0.00000 0.00000 2.64942 R50 2.05108 0.00000 -0.00000 0.00000 0.00000 2.05108 R51 2.70095 0.00000 -0.00000 0.00000 0.00000 2.70095 A1 1.56047 0.00000 0.00000 0.00000 0.00000 1.56047 A2 1.86151 0.00000 -0.00000 -0.00000 -0.00000 1.86151 A3 2.09060 0.00000 -0.00000 0.00000 0.00000 2.09060 A4 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A5 2.26832 -0.00000 -0.00000 -0.00000 -0.00000 2.26832 A6 1.95702 -0.00000 0.00000 0.00000 0.00000 1.95702 A7 1.78985 -0.00000 -0.00000 0.00000 0.00000 1.78985 A8 1.78952 0.00000 0.00000 -0.00000 -0.00000 1.78952 A9 1.87889 0.00000 0.00000 0.00000 0.00000 1.87889 A10 1.90030 0.00000 -0.00000 -0.00000 -0.00000 1.90030 A11 1.93689 -0.00000 0.00000 -0.00000 -0.00000 1.93689 A12 1.92264 -0.00000 -0.00000 0.00000 0.00000 1.92264 A13 1.90726 0.00000 -0.00000 -0.00000 -0.00000 1.90726 A14 1.91757 0.00000 0.00000 0.00000 0.00000 1.91757 A15 1.93940 0.00000 0.00000 -0.00000 0.00000 1.93940 A16 1.94453 -0.00000 -0.00000 0.00000 0.00000 1.94453 A17 1.85756 -0.00000 -0.00000 -0.00000 -0.00000 1.85756 A18 1.92505 -0.00000 0.00000 -0.00000 -0.00000 1.92505 A19 1.91038 0.00000 0.00000 -0.00000 -0.00000 1.91038 A20 1.88470 0.00000 0.00000 0.00000 0.00000 1.88471 A21 1.91835 0.00000 -0.00000 0.00000 0.00000 1.91835 A22 1.90272 -0.00000 0.00000 0.00000 0.00000 1.90272 A23 1.88349 -0.00000 0.00000 0.00000 0.00000 1.88349 A24 1.89623 -0.00000 -0.00000 -0.00000 -0.00000 1.89623 A25 1.95500 -0.00000 0.00000 0.00000 0.00000 1.95500 A26 1.90749 0.00000 -0.00000 -0.00000 -0.00000 1.90749 A27 2.14424 0.00000 -0.00000 0.00000 0.00000 2.14424 A28 2.10457 -0.00000 0.00000 -0.00000 -0.00000 2.10457 A29 2.03435 0.00000 -0.00000 -0.00000 -0.00000 2.03435 A30 1.91942 0.00000 0.00000 0.00000 0.00000 1.91942 A31 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A32 1.92369 -0.00000 -0.00000 -0.00000 -0.00000 1.92369 A33 1.89949 -0.00000 -0.00000 -0.00000 -0.00000 1.89949 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89485 0.00000 -0.00000 0.00000 0.00000 1.89485 A36 1.98367 -0.00000 -0.00000 -0.00000 -0.00000 1.98367 A37 2.12173 0.00000 -0.00000 0.00000 0.00000 2.12173 A38 2.17768 0.00000 0.00000 -0.00000 -0.00000 2.17768 A39 2.08186 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1.92199 A58 2.11025 -0.00000 -0.00000 -0.00000 -0.00000 2.11025 A59 2.25087 0.00000 0.00000 0.00000 0.00000 2.25088 A60 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08615 0.00000 0.00000 0.00000 0.00000 2.08615 A62 2.12777 -0.00000 -0.00000 -0.00000 -0.00000 2.12777 A63 2.12607 -0.00000 0.00000 0.00000 0.00000 2.12607 A64 2.08080 -0.00000 -0.00000 -0.00000 -0.00000 2.08080 A65 2.07631 0.00000 -0.00000 -0.00000 -0.00000 2.07631 A66 2.00532 -0.00000 0.00000 -0.00000 -0.00000 2.00532 A67 2.12209 -0.00000 -0.00000 -0.00000 -0.00000 2.12209 A68 2.15574 0.00000 -0.00000 0.00000 0.00000 2.15574 A69 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A70 2.09860 -0.00000 0.00000 0.00000 0.00000 2.09860 A71 2.07653 -0.00000 -0.00000 -0.00000 -0.00000 2.07653 A72 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A73 2.07171 -0.00000 -0.00000 -0.00000 -0.00000 2.07171 A74 2.10427 -0.00000 -0.00000 0.00000 0.00000 2.10427 A75 2.09013 -0.00000 0.00000 -0.00000 -0.00000 2.09013 A76 2.10304 0.00000 -0.00000 0.00000 0.00000 2.10304 A77 2.08999 -0.00000 -0.00000 -0.00000 -0.00000 2.08999 A78 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A79 2.10278 0.00000 0.00000 0.00000 0.00000 2.10278 A80 2.08972 -0.00000 -0.00000 -0.00000 -0.00000 2.08972 A81 2.09405 -0.00000 -0.00000 -0.00000 -0.00000 2.09405 A82 2.09328 0.00000 -0.00000 -0.00000 -0.00000 2.09328 A83 2.09586 0.00000 0.00000 0.00000 0.00000 2.09586 A84 3.14073 0.00000 -0.00000 0.00000 0.00000 3.14073 A85 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D1 0.00526 -0.00000 -0.00000 0.00000 0.00000 0.00526 D2 -3.12107 0.00000 -0.00000 0.00000 0.00000 -3.12107 D3 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D4 3.12494 0.00000 0.00000 0.00000 0.00000 3.12494 D5 -2.84355 0.00000 0.00000 -0.00000 -0.00000 -2.84355 D6 -0.75946 -0.00000 -0.00000 -0.00000 -0.00000 -0.75946 D7 1.35325 -0.00000 0.00000 -0.00000 -0.00000 1.35325 D8 3.00372 -0.00000 -0.00000 -0.00001 -0.00001 3.00371 D9 0.01494 -0.00000 0.00000 -0.00000 -0.00000 0.01494 D10 -1.01660 -0.00000 -0.00000 -0.00000 -0.00000 -1.01660 D11 1.06004 -0.00000 -0.00000 -0.00000 -0.00000 1.06004 D12 3.12999 -0.00000 -0.00000 -0.00000 -0.00000 3.12999 D13 1.93671 -0.00000 -0.00000 -0.00001 -0.00001 1.93670 D14 -2.26984 -0.00000 -0.00000 -0.00001 -0.00001 -2.26985 D15 -0.19989 -0.00000 -0.00000 -0.00001 -0.00001 -0.19990 D16 -0.02238 -0.00000 0.00000 -0.00000 -0.00000 -0.02239 D17 3.12538 0.00000 -0.00000 0.00000 0.00000 3.12538 D18 -2.99074 0.00000 0.00000 0.00000 0.00000 -2.99073 D19 0.15702 0.00000 0.00000 0.00001 0.00001 0.15703 D20 -0.00413 0.00000 0.00000 -0.00000 -0.00000 -0.00414 D21 3.12162 -0.00000 0.00000 -0.00000 -0.00000 3.12162 D22 0.00032 -0.00000 -0.00000 0.00000 0.00000 0.00032 D23 -3.12623 -0.00000 -0.00000 -0.00000 -0.00000 -3.12624 D24 -0.00315 0.00000 -0.00000 0.00000 0.00000 -0.00314 D25 3.13091 -0.00000 0.00000 -0.00000 -0.00000 3.13091 D26 0.01887 0.00000 -0.00000 0.00000 0.00000 0.01888 D27 -3.12921 0.00000 -0.00000 0.00000 0.00000 -3.12921 D28 -0.00968 -0.00000 0.00000 -0.00001 -0.00000 -0.00969 D29 3.13961 0.00000 -0.00000 0.00000 0.00000 3.13961 D30 -0.91732 -0.00000 -0.00000 0.00000 0.00000 -0.91732 D31 1.23694 -0.00000 0.00000 0.00000 0.00000 1.23694 D32 -2.99583 -0.00000 -0.00000 0.00000 0.00000 -2.99583 D33 -2.98712 -0.00000 0.00000 0.00000 0.00000 -2.98712 D34 -0.83286 -0.00000 0.00000 0.00000 0.00000 -0.83286 D35 1.21755 -0.00000 0.00000 0.00000 0.00000 1.21755 D36 1.18781 0.00000 0.00000 -0.00000 0.00000 1.18781 D37 -2.94111 0.00000 0.00000 -0.00000 -0.00000 -2.94111 D38 -0.89070 0.00000 0.00000 0.00000 0.00000 -0.89070 D39 1.24339 0.00000 0.00000 0.00000 0.00000 1.24339 D40 -0.83724 0.00000 0.00000 0.00000 0.00000 -0.83723 D41 -2.94613 0.00000 0.00000 0.00000 0.00000 -2.94613 D42 -2.98318 0.00000 0.00000 0.00000 0.00000 -2.98317 D43 1.21939 0.00000 0.00000 0.00000 0.00000 1.21939 D44 -0.88951 0.00000 0.00000 0.00000 0.00000 -0.88951 D45 -0.88112 0.00000 0.00000 0.00000 0.00000 -0.88112 D46 -2.96174 -0.00000 0.00000 0.00000 0.00000 -2.96174 D47 1.21255 0.00000 0.00000 0.00000 0.00000 1.21255 D48 -3.04563 0.00000 0.00000 0.00000 0.00000 -3.04562 D49 0.08832 0.00000 0.00000 0.00000 0.00000 0.08833 D50 1.16823 -0.00000 -0.00000 0.00000 0.00000 1.16823 D51 -1.98101 -0.00000 0.00000 0.00000 0.00000 -1.98101 D52 -0.94312 0.00000 0.00000 0.00000 0.00000 -0.94312 D53 2.19083 0.00000 0.00000 0.00000 0.00000 2.19084 D54 1.11654 0.00000 0.00000 0.00000 0.00000 1.11654 D55 -0.98094 0.00000 0.00000 0.00000 0.00000 -0.98093 D56 -3.07539 0.00000 0.00000 0.00000 0.00000 -3.07539 D57 -1.04883 0.00000 0.00000 0.00000 0.00000 -1.04883 D58 3.13688 0.00000 0.00000 0.00000 0.00000 3.13688 D59 1.04243 0.00000 0.00000 0.00000 0.00000 1.04243 D60 -3.12007 -0.00000 0.00000 0.00000 0.00000 -3.12007 D61 1.06564 -0.00000 0.00000 0.00000 0.00000 1.06564 D62 -1.02882 -0.00000 0.00000 0.00000 0.00000 -1.02881 D63 1.88620 -0.00000 -0.00000 -0.00000 -0.00000 1.88619 D64 -1.23838 -0.00000 0.00000 -0.00000 -0.00000 -1.23838 D65 -2.23458 -0.00000 -0.00000 -0.00000 -0.00000 -2.23458 D66 0.92403 -0.00000 0.00000 -0.00000 -0.00000 0.92403 D67 -0.14772 -0.00000 -0.00000 -0.00000 -0.00000 -0.14772 D68 3.01090 -0.00000 0.00000 -0.00000 -0.00000 3.01089 D69 -0.00383 0.00000 0.00000 0.00000 0.00000 -0.00382 D70 3.12942 0.00000 0.00000 0.00000 0.00000 3.12942 D71 -3.13806 -0.00000 -0.00000 0.00000 0.00000 -3.13806 D72 -0.00482 -0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D73 -3.13185 0.00000 -0.00000 -0.00000 -0.00000 -3.13185 D74 0.01679 -0.00000 -0.00000 -0.00000 -0.00000 0.01679 D75 0.00257 0.00000 0.00000 0.00000 0.00000 0.00257 D76 -3.13198 0.00000 0.00000 0.00000 0.00000 -3.13198 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00234 0.00000 0.00000 -0.00000 0.00000 -0.00234 D79 0.00318 -0.00000 0.00000 0.00000 0.00000 0.00318 D80 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 D81 0.00111 -0.00000 -0.00000 0.00000 0.00000 0.00111 D82 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D83 3.13550 -0.00000 -0.00000 0.00000 0.00000 3.13550 D84 -0.00688 -0.00000 -0.00000 0.00000 0.00000 -0.00688 D85 0.00364 0.00000 -0.00000 0.00000 0.00000 0.00364 D86 -3.12485 -0.00000 -0.00000 -0.00000 -0.00000 -3.12485 D87 3.12882 0.00000 -0.00000 0.00000 0.00000 3.12882 D88 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D89 -2.95858 -0.00000 -0.00000 -0.00003 -0.00003 -2.95861 D90 0.18582 -0.00000 -0.00000 -0.00003 -0.00003 0.18579 D91 0.20003 -0.00000 -0.00001 -0.00003 -0.00003 0.19999 D92 -2.93876 -0.00000 -0.00001 -0.00003 -0.00003 -2.93879 D93 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D94 0.00085 0.00000 -0.00000 -0.00000 -0.00000 0.00085 D95 -0.00239 0.00000 -0.00000 -0.00000 -0.00000 -0.00239 D96 3.13976 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D97 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D98 -0.00291 0.00000 0.00000 -0.00000 -0.00000 -0.00291 D99 -0.00158 -0.00000 -0.00000 -0.00000 -0.00000 -0.00158 D100 3.13945 0.00000 -0.00000 -0.00000 -0.00000 3.13945 D101 -3.12983 -0.00000 -0.00000 -0.00000 -0.00000 -3.12983 D102 0.02596 -0.00000 -0.00000 -0.00000 -0.00000 0.02595 D103 0.00896 0.00000 -0.00000 -0.00000 -0.00000 0.00896 D104 -3.11844 -0.00000 -0.00000 -0.00000 -0.00000 -3.11844 D105 3.13140 0.00000 0.00000 0.00000 0.00000 3.13140 D106 -0.00692 0.00000 0.00000 0.00000 0.00000 -0.00692 D107 -0.00746 0.00000 0.00000 0.00000 0.00000 -0.00746 D108 3.13740 -0.00000 0.00000 0.00000 0.00000 3.13740 D109 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D110 -3.13922 -0.00000 -0.00000 -0.00000 -0.00000 -3.13922 D111 3.12324 0.00000 0.00000 0.00000 0.00000 3.12324 D112 -0.01164 0.00000 0.00000 0.00000 0.00000 -0.01164 D113 0.00137 -0.00000 -0.00000 -0.00000 -0.00000 0.00137 D114 -3.13818 -0.00000 -0.00000 -0.00000 -0.00000 -3.13818 D115 3.13963 0.00000 -0.00000 -0.00000 -0.00000 3.13963 D116 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D117 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D118 -3.14053 0.00000 0.00000 -0.00000 -0.00000 -3.14053 D119 3.13304 0.00000 0.00000 0.00000 0.00000 3.13304 D120 -0.00560 0.00000 0.00000 0.00000 0.00000 -0.00560 D121 0.00336 0.00000 -0.00000 -0.00000 -0.00000 0.00336 D122 -3.14118 0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D123 -3.14025 0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D124 -0.00161 0.00000 -0.00000 0.00000 0.00000 -0.00161 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=-2.093453D-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) 1.7508 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7139 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3551 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3411 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4073 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9765 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3505 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4439 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3419 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2961 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3752 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3238 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3224 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3531 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1631 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5568 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5496 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5317 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5296 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5023 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0953 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0926 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0889 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3949 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3958 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0909 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0933 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0931 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3856 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3917 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0844 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3732 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4678 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3889 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0838 -DE/DX = 0.0 ! ! R36 R(20,23) 1.388 -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) 1.0811 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4029 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4031 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0811 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3858 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0856 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3864 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0849 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4028 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0853 -DE/DX = 0.0 ! ! R49 R(29,30) 1.402 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0854 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4293 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.4085 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.6565 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.7823 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.5359 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.9654 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.1292 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.5508 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.5319 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.6524 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.8791 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.9754 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1593 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.2777 -DE/DX = 0.0 ! ! A14 A(12,10,13) 109.8686 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.1195 -DE/DX = 0.0 ! ! A16 A(10,11,15) 111.4132 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.4302 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.2974 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.4565 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.9857 -DE/DX = 0.0 ! ! A21 A(5,12,10) 109.9133 -DE/DX = 0.0 ! ! A22 A(5,12,33) 109.0181 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.9158 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.6458 -DE/DX = 0.0 ! ! A25 A(10,12,34) 112.0133 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.291 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.856 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.5829 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.5598 -DE/DX = 0.0 ! ! A30 A(11,14,35) 109.9747 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.5084 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.2192 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8327 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6932 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.5669 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.656 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.566 -DE/DX = 0.0 ! ! A38 A(6,15,11) 124.7717 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.2816 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.2 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.5168 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.1497 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.7357 -DE/DX = 0.0 ! ! A44 A(20,17,39) 120.1133 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.6834 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.764 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.5462 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.4067 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0152 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.5779 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.454 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.6513 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.8947 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4705 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.6545 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.8739 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.1217 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.9084 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.9657 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5599 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.5278 -DE/DX = 0.0 ! ! A62 A(19,23,20) 121.9123 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.8147 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.221 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.964 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.8964 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.587 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.515 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.7777 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.2409 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.9765 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.7333 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.7004 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.566 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.7558 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.4952 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.7478 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.7871 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.4805 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.7322 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.9801 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.936 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.0837 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9505 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9609 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3015 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -178.824 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2739 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.0458 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -162.9235 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -43.5141 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 77.5355 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 172.1 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.8559 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -58.2471 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.7356 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.3351 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 110.9646 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -130.0527 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -11.4532 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.2826 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.071 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -171.3563 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 8.9973 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.237 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 178.8559 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.0181 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.1201 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.1802 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.388 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 1.0815 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.2906 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.555 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8862 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.5588 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 70.8714 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.6486 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.1494 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.7192 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 69.7607 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 68.0566 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.5132 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.0333 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 71.2409 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -47.9699 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -168.8008 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -170.9232 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 69.866 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -50.9649 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -50.4842 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -169.695 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 69.4741 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -174.5014 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 5.0608 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 66.9345 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -113.5033 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -54.0365 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 125.5257 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 63.9731 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.2034 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.2067 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -60.0933 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 179.7301 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 59.7269 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.7669 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 61.0565 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.9467 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 108.0709 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -70.9539 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -128.0323 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 52.9429 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -8.4638 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 172.5114 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.2191 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.3025 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.7978 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2761 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.4416 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.9621 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.1472 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.4491 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.7131 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.134 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1822 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6649 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0639 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.981 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.6508 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.394 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.2086 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.0407 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.2682 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0189 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -169.516 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 10.645 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 11.4588 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -168.3803 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9828 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0487 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1367 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.8949 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8651 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1667 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.0908 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8773 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.3259 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 1.4871 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.5135 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -178.6735 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.4161 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.3964 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.4276 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.76 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.2487 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.8642 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 178.9484 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.6671 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0787 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8046 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.8876 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) 0.0043 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.1083 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9393 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.5101 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.3209 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.1927 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9765 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9231 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0923 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748933 -1.664375 2.622776 2 9 0 -3.555856 -0.969137 1.768336 3 9 0 -6.961810 -0.892992 -1.449292 4 8 0 -0.770953 0.251590 -1.224662 5 7 0 -2.109166 1.983784 0.749138 6 7 0 1.548945 -1.080078 0.259552 7 7 0 -1.832919 2.689714 -0.368501 8 7 0 -3.694807 3.487545 0.625645 9 7 0 8.590531 0.979995 -1.725807 10 6 0 -1.492862 -0.226086 -0.115075 11 6 0 -0.877928 -1.596629 0.293748 12 6 0 -1.355134 0.789131 1.047528 13 6 0 -2.971501 -0.419453 -0.464914 14 6 0 -0.803467 -2.546285 -0.903086 15 6 0 0.481907 -1.425981 0.908984 16 6 0 -3.932429 -0.776912 0.480843 17 6 0 -3.422346 -0.231631 -1.772449 18 6 0 2.645810 -0.977204 1.082637 19 6 0 -5.275403 -0.941802 0.182404 20 6 0 -4.759809 -0.387377 -2.124198 21 6 0 -3.227283 2.461619 1.316807 22 6 0 2.399120 -1.256190 2.404365 23 6 0 -5.667103 -0.739851 -1.134734 24 6 0 3.931034 -0.573822 0.499592 25 6 0 -2.812041 3.580257 -0.395620 26 6 0 5.129834 -0.655499 1.223743 27 6 0 3.964121 -0.089702 -0.816933 28 6 0 6.329472 -0.255700 0.656718 29 6 0 5.158984 0.311317 -1.394552 30 6 0 6.349582 0.232045 -0.658457 31 6 0 7.584882 0.644221 -1.247514 32 1 0 -1.542631 -2.019848 1.054493 33 1 0 -0.300457 1.052195 1.158494 34 1 0 -1.726046 0.385129 1.988279 35 1 0 -0.126064 -2.143102 -1.657130 36 1 0 -1.792346 -2.676711 -1.350641 37 1 0 -0.432889 -3.524758 -0.586501 38 1 0 -0.969627 1.204758 -1.298564 39 1 0 -2.689630 0.037789 -2.525142 40 1 0 -5.988800 -1.215305 0.951088 41 1 0 -5.101273 -0.239689 -3.142960 42 1 0 -3.649758 2.040219 2.217959 43 1 0 3.081134 -1.233082 3.242845 44 1 0 -2.880752 4.322624 -1.178485 45 1 0 5.131372 -1.047075 2.236257 46 1 0 3.035138 -0.032056 -1.374359 47 1 0 7.254511 -0.322922 1.220342 48 1 0 5.179374 0.688143 -2.412219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443494 0.000000 3 F 8.753990 4.686091 0.000000 4 O 4.558920 4.266602 6.299780 0.000000 5 N 4.998831 3.442588 6.054510 2.947404 0.000000 6 N 2.562470 5.324258 8.682632 3.059110 4.796740 7 N 5.879778 4.574032 6.348969 2.793785 1.350469 8 N 7.090672 4.602940 5.845321 4.737505 2.188791 9 N 9.348450 12.788388 15.667158 9.403144 11.027985 10 C 3.819705 2.890555 5.668712 1.407305 2.451574 11 C 2.841767 3.120810 6.367646 2.394352 3.813486 12 C 3.595580 2.907619 6.363841 2.406879 1.443882 13 C 4.992523 2.372978 4.137125 2.422793 2.827206 14 C 3.952141 4.147233 6.399759 2.816482 4.995620 15 C 1.750776 4.153400 7.826524 2.989372 4.285523 16 C 5.224042 1.355136 3.593891 3.736507 3.319294 17 C 6.226582 3.619240 3.615195 2.750174 3.604290 18 C 2.538183 6.239464 9.936002 4.302074 5.611459 19 C 6.539890 2.339395 2.347080 4.867657 4.348022 20 C 7.383138 4.115795 2.357955 4.138648 4.572129 21 C 5.877047 3.475906 5.731615 4.168554 1.341924 22 C 1.713894 5.995721 10.129639 5.049019 5.793258 23 C 7.492606 3.596909 1.341144 4.996330 4.860666 24 C 3.977811 7.603914 11.070415 5.075731 6.564117 25 C 7.021212 5.092441 6.191992 3.991663 2.086440 26 C 4.708228 8.708396 12.385854 6.452657 7.719726 27 C 4.964738 8.000442 10.973656 4.764835 6.605810 28 C 6.082118 9.973184 13.472179 7.362946 8.731233 29 C 6.284173 9.359052 12.180599 5.932671 7.760061 30 C 6.762408 10.268878 13.382237 7.143038 8.752161 31 C 8.187731 11.653939 14.629080 8.365086 9.987772 32 H 2.799489 2.380471 6.075051 3.308997 4.055030 33 H 3.259616 3.880118 7.413362 2.557688 2.075297 34 H 3.275451 2.287054 6.392473 3.354552 2.058627 35 H 4.394587 4.987533 6.952222 2.517431 5.172427 36 H 4.823999 3.969105 5.469437 3.103878 5.121490 37 H 3.893223 4.672192 7.092067 3.844780 5.910826 38 H 5.153861 4.562924 6.350554 0.976455 2.469517 39 H 6.420447 4.494241 4.502813 2.327720 3.852888 40 H 6.956526 2.578315 2.610069 5.840512 5.032545 41 H 8.336568 5.200119 2.599406 4.761606 5.389338 42 H 5.765100 3.044208 5.746490 4.830978 2.129330 43 H 2.451461 6.803931 11.090200 6.082881 6.595909 44 H 7.966703 6.094444 6.628048 4.585488 3.127499 45 H 4.442547 8.700170 12.643262 6.964333 7.988931 46 H 4.885517 7.361783 10.034231 3.819580 5.919181 47 H 6.788877 10.843520 14.476039 8.409292 9.655121 48 H 7.107342 9.824859 12.281513 6.083360 8.049576 6 7 8 9 10 6 N 0.000000 7 N 5.103213 0.000000 8 N 6.963772 2.256432 0.000000 9 N 7.600624 10.649588 12.757220 0.000000 10 C 3.181546 2.946481 4.380443 10.282213 0.000000 11 C 2.481472 4.441094 5.821836 10.018448 1.556813 12 C 3.542389 2.417775 3.596316 10.326862 1.549606 13 C 4.625549 3.312489 4.120330 11.714474 1.531715 14 C 3.005883 5.362951 6.863233 10.067706 2.545497 15 C 1.296140 4.891762 6.455072 8.858929 2.527481 16 C 5.494209 4.140872 4.273526 12.836687 2.570995 17 C 5.437151 3.609931 4.433662 12.073915 2.543586 18 C 1.375197 5.967505 7.768285 6.859861 4.373477 19 C 6.826184 5.034093 4.723754 14.127940 3.861135 20 C 6.779562 4.595393 4.869382 13.426094 3.838689 21 C 6.039350 2.199213 1.322424 12.292820 3.504605 22 C 2.313880 6.416315 7.924822 7.771256 4.749338 23 C 7.357386 5.200960 4.985956 14.373147 4.327580 24 C 2.447093 6.680376 8.640836 5.392370 5.469679 25 C 6.416086 1.323813 1.353091 11.770701 4.038215 26 C 3.732653 7.887054 9.767129 4.832299 6.770297 27 C 2.823604 6.444526 8.575366 4.834664 5.503623 28 C 4.867318 8.737916 10.700421 3.509382 7.860372 29 C 4.207662 7.456290 9.620771 3.511748 6.795065 30 C 5.060684 8.548540 10.636585 2.592396 7.874584 31 C 6.455771 9.677380 11.782384 1.163117 9.189411 32 H 3.327603 4.928403 5.928503 10.927493 2.141950 33 H 2.962258 2.713231 4.211468 9.347410 2.162825 34 H 3.982574 3.298021 3.918899 10.980895 2.202738 35 H 2.758504 5.284887 7.046359 9.259453 2.814431 36 H 4.038091 5.455709 6.747082 11.014372 2.760775 37 H 3.258824 6.373952 7.828269 10.149528 3.496716 38 H 3.740509 1.953301 4.042314 9.572339 1.929180 39 H 5.193232 3.523885 4.778981 11.347631 2.703758 40 H 7.570607 5.853361 5.242625 14.984725 4.725327 41 H 7.517229 5.192413 5.483867 13.818880 4.710510 42 H 6.371665 3.226844 2.152265 12.903567 3.902741 43 H 3.357239 7.251074 8.662991 7.742007 5.762908 44 H 7.132976 2.102480 2.148238 11.960897 4.873176 45 H 4.091729 8.321641 10.052775 5.636732 7.076953 46 H 2.444746 5.667253 7.853646 5.657752 4.703852 47 H 5.835228 9.704730 11.608655 3.487455 8.849251 48 H 4.842001 7.573330 9.788582 3.491752 7.115575 11 12 13 14 15 11 C 0.000000 12 C 2.547108 0.000000 13 C 2.518801 2.522063 0.000000 14 C 1.529642 3.903106 3.068515 0.000000 15 C 1.502261 2.881083 3.850549 2.488145 0.000000 16 C 3.168109 3.068562 1.394853 3.851798 4.482294 17 C 3.550557 3.642471 1.395775 3.601658 4.884644 18 C 3.663709 4.373640 5.853220 4.278157 2.216762 19 C 4.447357 4.371851 2.449456 4.873487 5.823141 20 C 4.730513 4.799565 2.439733 4.669544 6.144467 21 C 4.799530 2.524810 3.397135 5.990151 5.388678 22 C 3.912754 4.485395 6.146256 4.781228 2.437355 23 C 5.070584 5.068839 2.795994 5.193440 6.515971 24 C 4.920836 5.486479 6.971305 5.317294 3.576346 25 C 5.569216 3.463472 4.003487 6.467334 6.133067 26 C 6.151733 6.646263 8.278823 6.580466 4.721857 27 C 5.191327 5.704650 6.952374 5.363964 4.109774 28 C 7.340058 7.765151 9.369791 7.652358 5.968853 29 C 6.552474 6.973220 8.216023 6.630101 5.495409 30 C 7.515826 7.910966 9.345828 7.677569 6.295675 31 C 8.889097 9.231040 10.638660 8.981222 7.706391 32 H 1.095297 2.815238 2.628979 2.157687 2.114854 33 H 2.845615 1.092639 3.454805 4.177582 2.610691 34 H 2.741916 1.088946 2.866473 4.219519 3.052877 35 H 2.160986 4.174180 3.533958 1.090877 2.732917 36 H 2.169506 4.237267 2.696319 1.093251 3.441287 37 H 2.165775 4.704277 4.012761 1.093144 2.734628 38 H 3.223606 2.413610 2.709342 3.775492 3.728406 39 H 3.728234 3.887077 2.129099 3.586937 4.898418 40 H 5.167060 5.049547 3.426737 5.665434 6.474273 41 H 5.611497 5.714212 3.426394 5.367361 6.999817 42 H 4.961077 2.863639 3.702408 6.235248 5.549651 43 H 4.950102 5.346890 7.144499 5.831241 3.498585 44 H 6.419994 4.446146 4.796323 7.181426 6.979360 45 H 6.339325 6.845399 8.564274 6.879348 4.850026 46 H 4.532389 5.080784 6.087436 4.612844 3.698062 47 H 8.283566 8.682886 10.364397 8.624575 6.868904 48 H 7.016648 7.394582 8.453137 6.966590 6.129119 16 17 18 19 20 16 C 0.000000 17 C 2.373782 0.000000 18 C 6.608744 6.747586 0.000000 19 C 1.385581 2.785609 7.972283 0.000000 20 C 2.760894 1.391686 8.091655 2.427681 0.000000 21 C 3.418209 4.103066 6.809814 4.130973 4.722915 22 C 6.634617 7.237746 1.373191 7.995890 8.515455 23 C 2.370772 2.388284 8.606834 1.388908 1.387969 24 C 7.866108 7.703990 1.467808 9.219247 9.080187 25 C 4.583490 4.098612 7.262495 5.181822 4.745935 26 C 9.093472 9.071748 2.508740 10.461133 10.444406 27 C 8.031935 7.449365 2.476685 9.332393 8.826353 28 C 10.276634 10.049845 3.777742 11.634811 11.433415 29 C 9.346397 8.606789 3.756700 10.627019 9.970105 30 C 10.394024 9.846144 4.267507 11.714318 11.222773 31 C 11.732658 11.054489 5.696757 13.036374 12.418701 32 H 2.754105 3.837010 4.316357 3.981998 4.808250 33 H 4.122628 4.470440 3.578366 5.447831 5.721386 34 H 2.913902 4.171439 4.667897 4.197603 5.168457 35 H 4.574474 3.812151 4.068038 5.598455 4.977179 36 H 3.397576 2.968710 5.339139 4.182323 3.826915 37 H 4.575659 4.603043 4.330640 5.541915 5.561466 38 H 3.983905 2.881599 4.847935 5.033954 4.193095 39 H 3.353242 1.084438 6.520216 3.869965 2.151084 40 H 2.154525 3.869361 8.638894 1.083796 3.413688 41 H 3.845355 2.167294 8.855332 3.403135 1.084567 42 H 3.321702 4.597432 7.073046 3.959628 5.097035 43 H 7.551609 8.273532 2.218441 8.904092 9.539431 44 H 5.464857 4.624647 7.983968 5.941427 5.158424 45 H 9.236176 9.481602 2.741120 10.608033 10.829785 46 H 7.248694 6.472820 2.661148 8.503895 7.838986 47 H 11.220543 11.088751 4.656948 12.588053 12.471326 48 H 9.671667 8.674380 4.626699 10.894547 10.001352 21 22 23 24 25 21 C 0.000000 22 C 6.830907 0.000000 23 C 4.712980 8.823592 0.000000 24 C 7.818136 2.537823 9.737701 0.000000 25 C 2.087147 7.641160 5.230774 7.970373 0.000000 26 C 8.920004 3.035044 11.051849 1.402920 9.145345 27 C 7.923280 3.766521 9.658372 1.403105 7.717672 28 C 9.957465 4.416211 12.139255 2.424540 9.969415 29 C 9.072196 4.950323 10.880101 2.424688 8.673008 30 C 10.029407 5.215541 12.065327 2.799977 9.757814 31 C 11.259732 6.621171 13.324543 4.229256 10.837067 32 H 4.794831 4.235886 4.841733 5.688578 5.922449 33 H 3.252360 3.764113 6.105015 4.580786 3.887727 34 H 2.648848 4.459153 5.152739 5.927760 4.131731 35 H 6.298040 4.864043 5.739784 4.855321 6.446915 36 H 5.964626 5.803993 4.337255 6.372016 6.411045 37 H 6.875167 4.702335 5.954264 5.378796 7.495201 38 H 3.676530 5.578208 5.086710 5.514816 3.138915 39 H 4.574341 7.202069 3.376877 7.304539 4.135085 40 H 4.612971 8.512983 2.163377 9.950802 5.907862 41 H 5.540615 9.384135 2.145529 9.744866 5.232633 42 H 1.080805 6.891298 4.799898 8.200879 3.147107 43 H 7.560196 1.081076 9.794801 2.946590 8.434226 44 H 3.132076 8.475672 5.778782 8.555207 1.081067 45 H 9.111720 2.745395 11.316582 2.163512 9.562259 46 H 7.258009 4.022658 8.734265 2.146587 6.942350 47 H 10.845781 5.084065 13.141093 3.409975 10.917033 48 H 9.366041 5.891496 11.014408 3.410213 8.734626 26 27 28 29 30 26 C 0.000000 27 C 2.417307 0.000000 28 C 1.385817 2.791789 0.000000 29 C 2.791246 1.386419 2.428839 0.000000 30 C 2.412094 2.412273 1.402849 1.402014 0.000000 31 C 3.718016 3.719402 2.451940 2.453044 1.429280 32 H 6.812626 6.127969 8.077156 7.506250 8.384047 33 H 5.692849 4.836617 6.776306 6.072268 6.942404 34 H 6.976425 6.361814 8.189938 7.671547 8.499671 35 H 6.175505 4.653170 7.112674 5.833082 6.969409 36 H 7.656979 6.333591 8.709461 7.566454 8.673579 37 H 6.515636 5.584479 7.613269 6.829162 7.753751 38 H 6.857552 5.123423 7.696292 6.194136 7.411257 39 H 8.699357 6.870709 9.568416 7.934343 9.231988 40 H 11.136055 10.171210 12.359098 11.493723 12.526816 41 H 11.131781 9.360249 12.045736 10.422735 11.726780 42 H 9.237781 8.468665 10.358270 9.676429 10.560779 43 H 2.933862 4.309151 4.265563 5.311128 5.296179 44 H 9.732517 8.151787 10.447835 8.987470 10.109516 45 H 1.085596 3.406025 2.134633 3.876695 3.391099 46 H 3.395080 1.084923 3.876587 2.151519 3.401148 47 H 2.150552 3.877054 1.085306 3.410450 2.157956 48 H 3.876603 2.151005 3.410564 1.085385 2.157103 31 32 33 34 35 31 C 0.000000 32 H 9.783045 0.000000 33 H 8.254325 3.315307 0.000000 34 H 9.860570 2.586410 1.779276 0.000000 35 H 8.209484 3.061822 4.262403 4.716026 0.000000 36 H 9.948448 2.505692 4.735635 4.530745 1.776280 37 H 9.061013 2.487798 4.900107 4.856847 1.774644 38 H 8.573006 4.032778 2.551117 3.470922 3.471071 39 H 10.371388 4.285238 4.506256 4.628186 3.475860 40 H 13.875752 4.519557 6.127138 4.669928 6.483462 41 H 12.857392 5.783728 6.574139 6.173505 5.530224 42 H 11.839571 4.719935 3.649175 2.548086 6.703202 43 H 6.631088 5.175625 4.582812 5.225086 5.926552 44 H 11.093462 6.855925 4.776515 5.183204 7.044361 45 H 4.584413 6.847275 5.922269 7.009771 6.633278 46 H 4.601479 5.550369 4.326330 5.843821 3.811780 47 H 2.671109 8.960846 7.679343 9.041099 8.128087 48 H 2.673002 8.033471 6.550654 8.193962 6.060839 36 37 38 39 40 36 H 0.000000 37 H 1.775166 0.000000 38 H 3.968045 4.812842 0.000000 39 H 3.090806 4.641438 2.413446 0.000000 40 H 5.004387 6.210144 6.009138 4.953679 0.000000 41 H 4.483357 6.254676 4.749602 2.504938 4.301250 42 H 6.199542 7.013003 4.499670 5.237231 4.204108 43 H 6.850911 5.680144 6.555618 8.257512 9.355007 44 H 7.085546 8.241595 3.658948 4.495534 6.698037 45 H 7.966143 6.713262 7.401886 9.220409 11.195454 46 H 5.504485 4.984666 4.192087 5.839704 9.393573 47 H 9.695148 8.521300 8.735854 10.632249 13.276073 48 H 7.813710 7.251156 6.270353 7.896641 11.817912 41 42 43 44 45 41 H 0.000000 42 H 6.003693 0.000000 43 H 10.426750 7.554455 0.000000 44 H 5.441009 4.163721 9.271360 0.000000 45 H 11.588567 9.308059 2.291571 10.231728 0.000000 46 H 8.329000 7.866823 4.771075 7.348425 4.296628 47 H 13.103844 11.201909 4.726096 11.404342 2.462559 48 H 10.348263 10.060826 6.330361 8.927328 4.962017 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.488692 4.303946 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864656 0.0631280 0.0603656 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01457 -24.78072 -24.76721 -19.19657 -14.47644 Alpha occ. eigenvalues -- -14.41236 -14.38236 -14.37375 -14.37301 -10.31893 Alpha occ. eigenvalues -- -10.31466 -10.30264 -10.29313 -10.28942 -10.27162 Alpha occ. eigenvalues -- -10.27100 -10.26660 -10.26366 -10.25887 -10.25741 Alpha occ. eigenvalues -- -10.25004 -10.24668 -10.24308 -10.24136 -10.24045 Alpha occ. eigenvalues -- -10.23691 -10.23669 -10.23648 -10.23087 -10.23048 Alpha occ. eigenvalues -- -10.20499 -8.03104 -5.97746 -5.97385 -5.97115 Alpha occ. eigenvalues -- -1.26505 -1.25557 -1.12282 -1.06066 -1.00306 Alpha occ. eigenvalues -- -0.94046 -0.92828 -0.90206 -0.89845 -0.87798 Alpha occ. eigenvalues -- -0.84833 -0.83152 -0.81877 -0.79286 -0.78587 Alpha occ. eigenvalues -- -0.78453 -0.76606 -0.74838 -0.69234 -0.67511 Alpha occ. eigenvalues -- -0.65849 -0.65746 -0.65614 -0.64360 -0.62464 Alpha occ. eigenvalues -- -0.61782 -0.60630 -0.58438 -0.57453 -0.56433 Alpha occ. eigenvalues -- -0.55893 -0.55461 -0.53698 -0.53386 -0.51548 Alpha occ. eigenvalues -- -0.51180 -0.50146 -0.49380 -0.48927 -0.48277 Alpha occ. eigenvalues -- -0.47967 -0.47171 -0.46566 -0.46185 -0.45642 Alpha occ. eigenvalues -- -0.45153 -0.44907 -0.44749 -0.44412 -0.43775 Alpha occ. eigenvalues -- -0.42795 -0.41750 -0.41358 -0.40578 -0.40354 Alpha occ. eigenvalues -- -0.38973 -0.38618 -0.38286 -0.37662 -0.37594 Alpha occ. eigenvalues -- -0.37334 -0.37259 -0.36912 -0.36286 -0.35938 Alpha occ. eigenvalues -- -0.34218 -0.33903 -0.31618 -0.31100 -0.30426 Alpha occ. eigenvalues -- -0.30146 -0.29451 -0.28825 -0.28423 -0.28179 Alpha occ. eigenvalues -- -0.27569 -0.26179 -0.24042 Alpha virt. eigenvalues -- -0.06607 -0.03320 -0.01995 -0.01692 -0.00938 Alpha virt. eigenvalues -- -0.00471 0.00898 0.03652 0.03693 0.04258 Alpha virt. eigenvalues -- 0.07818 0.08449 0.09862 0.10619 0.10765 Alpha virt. eigenvalues -- 0.12089 0.12530 0.12835 0.13531 0.14262 Alpha virt. eigenvalues -- 0.14528 0.15063 0.15207 0.15460 0.16585 Alpha virt. eigenvalues -- 0.17035 0.17202 0.17430 0.18091 0.18230 Alpha virt. eigenvalues -- 0.18731 0.19590 0.20092 0.20748 0.21016 Alpha virt. eigenvalues -- 0.21560 0.21901 0.22268 0.23431 0.24239 Alpha virt. eigenvalues -- 0.24908 0.25105 0.25806 0.26836 0.27417 Alpha virt. eigenvalues -- 0.28928 0.29946 0.30174 0.30545 0.32090 Alpha virt. eigenvalues -- 0.32931 0.33507 0.34108 0.35265 0.36540 Alpha virt. eigenvalues -- 0.37612 0.37895 0.38673 0.39737 0.40777 Alpha virt. eigenvalues -- 0.43431 0.43572 0.44048 0.45054 0.48082 Alpha virt. eigenvalues -- 0.48654 0.49836 0.50375 0.50866 0.51649 Alpha virt. eigenvalues -- 0.51840 0.51995 0.52402 0.53400 0.54043 Alpha virt. eigenvalues -- 0.54110 0.54484 0.54776 0.55269 0.56262 Alpha virt. eigenvalues -- 0.56526 0.57548 0.57620 0.58255 0.58297 Alpha virt. eigenvalues -- 0.58411 0.59188 0.59446 0.59847 0.60557 Alpha virt. eigenvalues -- 0.61107 0.61278 0.61944 0.62194 0.63209 Alpha virt. eigenvalues -- 0.63853 0.64389 0.65193 0.65639 0.65747 Alpha virt. eigenvalues -- 0.66268 0.66502 0.66815 0.67096 0.67870 Alpha virt. eigenvalues -- 0.68739 0.70032 0.71356 0.71915 0.72665 Alpha virt. eigenvalues -- 0.73215 0.73708 0.74671 0.74949 0.76033 Alpha virt. eigenvalues -- 0.76826 0.77157 0.78266 0.78587 0.78919 Alpha virt. eigenvalues -- 0.79157 0.79639 0.79848 0.80729 0.81287 Alpha virt. eigenvalues -- 0.81982 0.82481 0.82643 0.83007 0.83449 Alpha virt. eigenvalues -- 0.83988 0.84556 0.85079 0.85755 0.86252 Alpha virt. eigenvalues -- 0.86864 0.87488 0.88189 0.88433 0.88528 Alpha virt. eigenvalues -- 0.88742 0.89515 0.90366 0.90400 0.91209 Alpha virt. eigenvalues -- 0.92062 0.93466 0.93728 0.94814 0.95508 Alpha virt. eigenvalues -- 0.95658 0.96757 0.98083 0.98155 0.98806 Alpha virt. eigenvalues -- 0.99824 1.00036 1.00663 1.01873 1.02394 Alpha virt. eigenvalues -- 1.04037 1.04537 1.05311 1.07255 1.08963 Alpha virt. eigenvalues -- 1.09759 1.11711 1.12646 1.13094 1.13998 Alpha virt. eigenvalues -- 1.15280 1.15869 1.16656 1.17018 1.17872 Alpha virt. eigenvalues -- 1.18995 1.19573 1.21075 1.21767 1.22098 Alpha virt. eigenvalues -- 1.23059 1.23285 1.24159 1.25255 1.26873 Alpha virt. eigenvalues -- 1.27862 1.28555 1.29387 1.31048 1.31483 Alpha virt. eigenvalues -- 1.31984 1.32508 1.34288 1.34967 1.35873 Alpha virt. eigenvalues -- 1.36614 1.36960 1.37153 1.37763 1.38029 Alpha virt. eigenvalues -- 1.38357 1.38926 1.39543 1.39934 1.41491 Alpha virt. eigenvalues -- 1.42843 1.43141 1.43414 1.44492 1.45363 Alpha virt. eigenvalues -- 1.45960 1.47506 1.48511 1.49169 1.50151 Alpha virt. eigenvalues -- 1.51524 1.52052 1.52615 1.53445 1.54786 Alpha virt. eigenvalues -- 1.57479 1.59135 1.60861 1.62360 1.62841 Alpha virt. eigenvalues -- 1.64377 1.65701 1.67420 1.68635 1.70352 Alpha virt. eigenvalues -- 1.71933 1.72968 1.74755 1.75007 1.75228 Alpha virt. eigenvalues -- 1.76240 1.76814 1.77474 1.78480 1.79524 Alpha virt. eigenvalues -- 1.80159 1.80487 1.80804 1.81388 1.81794 Alpha virt. eigenvalues -- 1.82210 1.82848 1.84760 1.85503 1.85913 Alpha virt. eigenvalues -- 1.87207 1.88236 1.89018 1.89815 1.91190 Alpha virt. eigenvalues -- 1.91431 1.92275 1.92670 1.93095 1.93310 Alpha virt. eigenvalues -- 1.93778 1.93898 1.95184 1.95696 1.96514 Alpha virt. eigenvalues -- 1.96810 1.97831 1.97940 1.98651 2.00076 Alpha virt. eigenvalues -- 2.00688 2.01096 2.02789 2.03830 2.04992 Alpha virt. eigenvalues -- 2.05163 2.06113 2.06497 2.06721 2.08194 Alpha virt. eigenvalues -- 2.08770 2.09586 2.10492 2.11007 2.11843 Alpha virt. eigenvalues -- 2.12218 2.12776 2.14724 2.15240 2.15904 Alpha virt. eigenvalues -- 2.17951 2.18698 2.20571 2.21754 2.22590 Alpha virt. eigenvalues -- 2.23762 2.24369 2.24658 2.25526 2.25981 Alpha virt. eigenvalues -- 2.27025 2.27410 2.27995 2.28721 2.29328 Alpha virt. eigenvalues -- 2.29758 2.30895 2.31203 2.32732 2.32784 Alpha virt. eigenvalues -- 2.35030 2.35248 2.35537 2.37049 2.37684 Alpha virt. eigenvalues -- 2.38996 2.39676 2.40030 2.40857 2.41299 Alpha virt. eigenvalues -- 2.42082 2.43966 2.45133 2.45785 2.46675 Alpha virt. eigenvalues -- 2.47671 2.48822 2.48984 2.50042 2.50226 Alpha virt. eigenvalues -- 2.50786 2.52303 2.53789 2.53996 2.55423 Alpha virt. eigenvalues -- 2.56516 2.57141 2.57870 2.58293 2.58458 Alpha virt. eigenvalues -- 2.58608 2.59334 2.59973 2.61026 2.61337 Alpha virt. eigenvalues -- 2.61877 2.64111 2.64659 2.65753 2.65921 Alpha virt. eigenvalues -- 2.66914 2.68590 2.69242 2.69645 2.69984 Alpha virt. eigenvalues -- 2.71864 2.73050 2.75042 2.75601 2.76084 Alpha virt. eigenvalues -- 2.77400 2.78568 2.79494 2.80329 2.82600 Alpha virt. eigenvalues -- 2.83180 2.83973 2.84404 2.86867 2.88840 Alpha virt. eigenvalues -- 2.89779 2.91486 2.91602 2.93993 2.94787 Alpha virt. eigenvalues -- 2.97626 2.98122 3.02131 3.04883 3.05134 Alpha virt. eigenvalues -- 3.05662 3.06801 3.08773 3.10909 3.12914 Alpha virt. eigenvalues -- 3.14058 3.18492 3.19421 3.19818 3.20064 Alpha virt. eigenvalues -- 3.24369 3.25806 3.27253 3.30844 3.32076 Alpha virt. eigenvalues -- 3.35785 3.36580 3.39328 3.40635 3.46323 Alpha virt. eigenvalues -- 3.47061 3.47736 3.48332 3.50683 3.52466 Alpha virt. eigenvalues -- 3.54475 3.56504 3.57710 3.78471 3.82147 Alpha virt. eigenvalues -- 3.84350 3.97236 4.04131 4.06960 4.09243 Alpha virt. eigenvalues -- 4.10080 4.10913 4.14833 4.16330 4.16444 Alpha virt. eigenvalues -- 4.18974 4.19881 4.24544 4.29074 4.32935 Alpha virt. eigenvalues -- 4.37445 4.38343 4.42690 4.43447 4.44899 Alpha virt. eigenvalues -- 4.45256 4.49612 4.53395 4.61586 4.64857 Alpha virt. eigenvalues -- 4.65221 4.77017 4.87759 4.91806 5.32328 Alpha virt. eigenvalues -- 5.73102 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.361590 -0.000073 -0.000000 0.000017 0.000051 -0.081977 2 F -0.000073 9.109922 -0.000001 0.000014 -0.001059 -0.000000 3 F -0.000000 -0.000001 9.079911 0.000000 -0.000000 -0.000000 4 O 0.000017 0.000014 0.000000 8.217719 -0.005597 0.003528 5 N 0.000051 -0.001059 -0.000000 -0.005597 6.772468 0.000009 6 N -0.081977 -0.000000 -0.000000 0.003528 0.000009 6.885484 7 N -0.000002 -0.000005 -0.000000 -0.017287 0.258655 0.000003 8 N 0.000000 0.000014 -0.000000 -0.000015 -0.075695 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002996 0.000106 0.000000 0.226052 -0.041075 -0.004056 11 C -0.065563 -0.005887 -0.000000 -0.063627 0.003905 -0.065134 12 C 0.003051 -0.002075 -0.000000 -0.044314 0.234007 -0.003483 13 C -0.000245 -0.057903 0.000016 -0.055115 -0.012836 0.000037 14 C 0.003582 0.000090 -0.000000 -0.003041 -0.000091 -0.006530 15 C 0.289030 -0.000021 0.000000 -0.004023 0.000403 0.441605 16 C -0.000062 0.267588 0.003344 0.003185 -0.000783 -0.000002 17 C 0.000004 0.003027 0.003221 -0.007323 0.000897 0.000003 18 C -0.090945 -0.000000 -0.000000 0.000330 -0.000005 0.428601 19 C -0.000001 -0.037519 -0.037104 -0.000051 -0.000057 0.000000 20 C -0.000000 -0.000030 -0.040929 0.000961 0.000005 0.000000 21 C -0.000002 0.000348 0.000000 -0.000222 0.375373 -0.000000 22 C 0.317181 0.000000 0.000000 -0.000013 -0.000001 -0.108298 23 C -0.000000 0.002532 0.288374 -0.000016 0.000028 0.000000 24 C 0.003026 0.000000 -0.000000 0.000027 -0.000000 -0.069276 25 C 0.000000 -0.000001 0.000000 0.000225 -0.109739 -0.000000 26 C 0.000255 0.000000 0.000000 0.000000 0.000000 0.004720 27 C 0.000141 -0.000000 0.000000 -0.000135 0.000000 -0.007853 28 C 0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000115 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000810 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 -0.000849 0.012831 0.000000 0.003145 0.000003 0.003774 33 H -0.002076 0.000178 0.000000 -0.000377 -0.035664 0.001869 34 H 0.001747 0.011268 0.000000 0.003516 -0.033645 0.000174 35 H 0.000236 -0.000002 -0.000000 0.007289 -0.000002 0.007431 36 H -0.000172 0.000007 0.000000 -0.000369 -0.000001 0.000270 37 H 0.000913 -0.000000 0.000000 0.000197 0.000001 -0.000252 38 H 0.000012 0.000002 0.000000 0.286453 -0.008431 0.000017 39 H 0.000000 -0.000019 -0.000021 0.020501 0.000050 -0.000000 40 H 0.000000 -0.000490 -0.001590 0.000000 -0.000000 -0.000000 41 H 0.000000 0.000001 -0.000958 0.000004 -0.000001 0.000000 42 H -0.000001 0.001514 -0.000000 0.000001 -0.043694 -0.000000 43 H -0.029893 0.000000 -0.000000 -0.000000 0.000000 0.003960 44 H 0.000000 -0.000000 0.000000 0.000005 0.005099 -0.000000 45 H -0.000048 0.000000 0.000000 0.000000 0.000000 0.000007 46 H 0.000117 -0.000000 -0.000000 0.000587 -0.000000 0.015968 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 -0.000002 7 8 9 10 11 12 1 S -0.000002 0.000000 -0.000000 -0.002996 -0.065563 0.003051 2 F -0.000005 0.000014 0.000000 0.000106 -0.005887 -0.002075 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.017287 -0.000015 -0.000000 0.226052 -0.063627 -0.044314 5 N 0.258655 -0.075695 0.000000 -0.041075 0.003905 0.234007 6 N 0.000003 0.000000 -0.000000 -0.004056 -0.065134 -0.003483 7 N 6.849331 -0.062595 -0.000000 0.000267 0.000059 -0.059722 8 N -0.062595 6.742605 0.000000 -0.000160 0.000000 0.005641 9 N -0.000000 0.000000 6.730720 -0.000000 0.000000 0.000000 10 C 0.000267 -0.000160 -0.000000 4.968285 0.346344 0.329842 11 C 0.000059 0.000000 0.000000 0.346344 5.160385 -0.053559 12 C -0.059722 0.005641 0.000000 0.329842 -0.053559 5.076229 13 C -0.001930 -0.000779 -0.000000 0.282415 -0.067224 -0.070606 14 C -0.000002 0.000000 -0.000000 -0.046593 0.354544 0.005476 15 C -0.000025 -0.000000 0.000000 -0.042166 0.319451 -0.007935 16 C 0.000035 -0.000216 0.000000 -0.050372 -0.000214 -0.005693 17 C 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0.000005 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000163 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 0.000003 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 -0.000104 -0.000000 -0.000000 0.000000 0.000000 43 H 0.476425 -0.000000 0.002224 -0.000009 -0.000001 0.000000 44 H -0.000000 0.505386 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002224 -0.000000 0.548658 -0.000133 -0.004302 0.000015 46 H -0.000009 -0.000000 -0.000133 0.516357 0.000014 -0.004102 47 H -0.000001 0.000000 -0.004302 0.000014 0.525734 -0.000134 48 H 0.000000 0.000000 0.000015 -0.004102 -0.000134 0.524891 Mulliken charges: 1 1 S 0.293932 2 F -0.304357 3 F -0.294265 4 O -0.572229 5 N -0.282579 6 N -0.451279 7 N -0.323196 8 N -0.495071 9 N -0.516011 10 C 0.219379 11 C -0.150474 12 C -0.119187 13 C -0.011441 14 C -0.380889 15 C 0.035807 16 C 0.338355 17 C -0.146677 18 C 0.257673 19 C -0.239607 20 C -0.187689 21 C 0.272414 22 C -0.392204 23 C 0.365297 24 C 0.054652 25 C 0.211256 26 C -0.153660 27 C -0.143388 28 C -0.116331 29 C -0.110744 30 C 0.046051 31 C 0.272355 32 H 0.156865 33 H 0.196709 34 H 0.175351 35 H 0.170878 36 H 0.142556 37 H 0.142143 38 H 0.348835 39 H 0.161601 40 H 0.173231 41 H 0.161150 42 H 0.186453 43 H 0.190663 44 H 0.168380 45 H 0.146699 46 H 0.171017 47 H 0.165397 48 H 0.166177 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.293932 2 F -0.304357 3 F -0.294265 4 O -0.223394 5 N -0.282579 6 N -0.451279 7 N -0.323196 8 N -0.495071 9 N -0.516011 10 C 0.219379 11 C 0.006392 12 C 0.252873 13 C -0.011441 14 C 0.074689 15 C 0.035807 16 C 0.338355 17 C 0.014924 18 C 0.257673 19 C -0.066376 20 C -0.026539 21 C 0.458867 22 C -0.201541 23 C 0.365297 24 C 0.054652 25 C 0.379636 26 C -0.006961 27 C 0.027629 28 C 0.049066 29 C 0.055433 30 C 0.046051 31 C 0.272355 Electronic spatial extent (au): = 17168.0078 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7774 Y= -2.8665 Z= 4.5380 Tot= 7.1857 Quadrupole moment (field-independent basis, Debye-Ang): XX= -245.4691 YY= -188.9516 ZZ= -166.7239 XY= -4.2726 XZ= 24.4902 YZ= -5.3476 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.0876 YY= 11.4299 ZZ= 33.6576 XY= -4.2726 XZ= 24.4902 YZ= -5.3476 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -551.1024 YYY= 18.7468 ZZZ= -43.1631 XYY= 6.4744 XXY= -137.1956 XXZ= 210.2981 XZZ= -31.3554 YZZ= 16.2124 YYZ= -35.1427 XYZ= 22.1001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24706.7208 YYYY= -2729.2037 ZZZZ= -1978.2950 XXXY= -544.6974 XXXZ= 1578.2988 YYYX= 382.6556 YYYZ= 94.7764 ZZZX= 58.0389 ZZZY= 172.7915 XXYY= -3799.6253 XXZZ= -3376.0877 YYZZ= -785.5529 XXYZ= 96.7441 YYXZ= 54.5863 ZZXY= -19.6009 N-N= 3.113310316715D+03 E-N=-1.042678474959D+04 KE= 1.781295546157D+03 TO DRY ONE'S EYES AND LAUGH AT A FALL AND BAFFLED, GET UP AND BEGIN AGAIN. R. BROWNING Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Wed Jun 7 14:27:53 2023. Job cpu time: 1 days 16 hours 30 minutes 23.1 seconds. Elapsed time: 0 days 10 hours 8 minutes 19.8 seconds. File lengths (MBytes): RWF= 394 Int= 0 D2E= 0 Chk= 29 Scr= 1